Supporting Information Table of Contents

Supporting Information Mechanism of Ni-NHC Catalyzed Hydrogenolysis of Aryl Ethers: The Roles of the Excess Base Liping Xu1 Lung Wa Chung2,*, and Yun-Dong Wu1,3 1

Lab of Computational Chemistry and Drug Design, Laboratory of Chemical Genomics, Peking

University Shenzhen Graduate School, Shenzhen 518055, China 2

Department of Chemistry, South University of Science and Technology of China, Shenzhen

518055, China 3

College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China Email: [email protected]

Table of Contents Scheme S1. CAr-O Bond Activation Reactions by Using Ni(COD)2, Phosphine Ligands and Silanes 2 Scheme S2. Deuterium Labeling Study in the CAr-O Bond Activation Reaction 2 Table S1. Potential Energy Scan of the C-O Bond Distance 3 Figure S1. Structure and Energetics of TS1-Me 3 Figure S2. Computed Free (electronic) Energy Profiles of the Rate-determining Oxidative-addition Steps with the Neutral Base 4 Figure S3. Computed Free (electronic) Energy Profiles of Oxidative Addition of the Aryl C-H Bond from IN8 5 Figure S4. Computed Free (electronic) Energy Profiles of Alternative Pathways for the -CAM and Reductive Elimination Steps with the Base 6 Figure S5. Computed Free (electronic) Energy Profiles for the -CAM and Reductive Elimination Without the Base and Dimer of IN9 7 Figure S6. NBO, Hirshfeld and Mulliken Charge Analysis of the Ni, Ph, and OPh groups 8 Table S2. Computed Activation Barrier with Different Substituents without Base 8 Figure S7. Structure and Energetics of TS13p-Base 8 Table S3. Computed OA Barrier and Relative Free Energy of the Product for Ni-Catalyzed C-X (X = N, O, F, S) Bond Activation Reactions 9 Table S4. Comparison of Different Transition Metals (M = Ni, Pd, and Pt) in the Oxidative Addition Step 9 Scheme S3. Proposed Alternative Cross Coupling Pathway Assisted by Lewis Acid in the 1

Oxidative Addition Step 10 Scheme S4-S5. Intrinsic Activation Barriers (G ≠ , in kcal/mol) and Reaction Free Energies (GRxn, in kcal/mol) of Oxidative Addition Using Different Ligands 10 Table S5-8. Energy Scan along the C-O Bond Distance for the Ion-Pair Mechanism 11 Figure S8. Influence of Different Geometry Optimization Methods on the Structure and the Rate-determining Step 13 References 15 Energies and Coordinates 16

1. CAr-O Bond Activation Reactions Reported by Chatani and MartinS1

Scheme S1. CAr-O Bond Activation Reactions by Using Ni(COD)2, Phosphine Ligands and Silanes.

2. Deuterium Labeling Study in Chatani and Martin’s CAr-O Bond Activation ReactionS1b-c

Scheme S2. Deuterium Labeling Study in the CAr-O Bond Activation Reaction

2

3. Energy Scan along the C-O Bond Distance for the Oxidative Addition Step

Table S1. Potential Energy Scan of the C-O Bond Distance for the Oxidative-Addition Step. Distance 1.42 1.43 1.44 1.45 1.46 1.48 1.50 1.60 1.70 (Å) Energy -19.0 -18.6 2.4 2.2 1.5 1.4 0.7 -3.0 -8.2 (kcal/mol) Energies are single-point energy in solvent, relative to Ni(COD)2.

4. Oxidative Addition Transition Structure TS1-Me (see Ref 24a in the main text)

Figure S1. Structure and energetics of TS1-Me (single-point energy in solvent: E≠ = 0.9 kcal/mol; E+ZPE)≠ = 2.6 kcal/mol; G≠ = 13.0 kcal/mol).

3

5. PES for 1), the Neutral Base Involved Oxidative Addition Step (Figure S2); 2), the Aryl C-H Bond Activation of IN8 (Figure S3); 3), the Alternative Pathways with the Base (pseudo-five coordinated pathway and path II, Figure S4); 4), and PES for the -CAM and Reductive Elimination Without the Base (path III and IV, Figure S5).

Figure S2. Computed free (electronic) energy profiles of the rate-determining oxidative-addition steps with the neutral base. Hydrogen atoms were omitted for clarification.

4

Figure S3. Computed free (electronic) energy profiles of oxidative addition of the aryl C-H bond from IN8. From the most favorable anionic-base OA pathway leading to the highly stable intermediate IN4, -CAM reaction with one H2 molecule through pseudo five-coordinated TS10 takes place with a quite high barrier (32.7 kcal/mol) to give a 4-coordinated and very stable anionic intermediate IN24 (Figure S4). IN24 could undergo reductive elimination (RE) with a barrier of about 28.9 kcal/mol to give complex IN25, and, then, the formation of benzene (P1), phenol (P2) and IN2 (Figure S4). It should be noted that the formation of the products (P1 and P2) and regeneration of the active species IN2 is less stable than IN24 by 9.7 kcal/mol. Therefore, the reversible process should advantageously take place to regenerate stable IN24 (as a thermodynamic sink), which should not be an operating mechanism. There is an alternative pathway for the -CAM and RE steps starting from a less-stable isomer IN19 (path II in Figure S4). After forming a H2-coordinated Ni species IN20, -CAM then proceeds through TS8 to first generate a benzene-coordinated Ni(II) intermediate IN21. The barrier of this -CAM step is 23.8 kcal/mol relative to IN4, which is 1.5 kcal/mol higher than path I (the barrier difference is further increased to 6.3 kcal/mol for the real NHCPr ligand). After releasing of one benzene product, IN22 is formed and then undergoes RE through TS9 to generate a HOtBu-coordinated Ni(0) intermediate IN23. The last step is the replacement of HOtBu by the anionic base to regenerate IN2. Since this alternative -CAM is higher in free energy than the pathway shown in Figure 3, so this alternative pathway (path II) should not operate for the real ligand, and might compete with the path I for the simpler NHC ligand. 5

Figure S4. Computed free (electronic) energy profiles of alternative pathways for the -CAM and reductive elimination with the base. The energy reference is Ni(COD)2 + L + tBuO-.

6

Figure S5. Computed free (electronic) energy profiles for the -CAM and reductive elimination without the base and dimer of IN9 (in red) S2, S3 The energy reference is Ni(COD)2 + L. Note that IN35, TS18, and IN36 are same structures as IN17, TS7, and IN18 in Figure S4, respectively, but they have different energy reference. (As a result, in the “Energies and Coordinates” part, we just give the information of IN17, TS7, and IN18).

7

6. NBO, Hirshfeld and Mulliken Charge Analysis

Figure S6. NBO, Hirshfeld and Mulliken charge change analysis of the Ni, Ph and OPh groups between the oxidative-addition transition structure (TS) and precursor complex (R). q = q(TS) – q(R).

7. Activation Barrier with Different Substituents without the Base Table S2. Computed Activation Barrier Above IN1P with Different Substituents without the Base.

R1

R2

H

H

CF3

H

33.2

35.6

CF3

OMe

34.1

36.8

H

OMe

33.1

35.6

Cleavage at A

Cleavage at B

36.6

8. Transition Structure TS13p-Base (see Ref 31in the main text)

Figure S7. Structure and energetics of TS13p-Base 8

9. Ni-Catalyzed C-X (X = N, O, F, S) Bond Activation As Ni-catalyzed C-X (X = N, O, F, S) bond activation is very useful for many chemical transformations,S4 we further investigated the reactivity of some other substrates (Table S3). The weakest CAr-S bond has the lowest OA barrier (17.7 kcal/mol). In addition, the CAr-CC≡N bond activation as well as the C-O bond activation for benzyl trifluromethyl ether, as an aryl alkyl ether, have a lower and similar barrier (29.4 and 36.4 kcal/mol, respectively), as the electron-withdrawing C≡N and CF3 groups effectively stabilize the OA products. The sp3 C-O bond of ethylene oxide can also be activated by a ring strain (with the barrier of 35.0 kcal/mol). These calculations suggest feasibility of Ni-catalyzed activation of some substrates (Table S3). Table S3. Computed OA Barrier and Relative Free Energy of the Product for Ni-Catalyzed C-X (X = N, O, F, S) Bond Activation Reactions.

10. Comparison of Different Transition Metals in the Oxidative-Addition Step

Table S4. Comparison of Different Transition Metals (M = Ni, Pd, and Pt) in the Oxidative-Addition Step (without the base and small ligand (L), with respect to M(L)2).

9

11. The Proposed Alternative Cross-Coupling Pathway Assisted by Lewis Acid. Scheme S3. Proposed Alternative Cross-Coupling Pathway Assisted by Lewis Acid in the Oxidative-Addition Step (It might also apply to systems with the other inert C-N or C-X bond).

12. Intrinsic Activation Barriers (G≠, in kcal/mol in Gas Phase) and Reaction Free Energies (GRxn, in kcal/mol) of Oxidative Addition Using Different Ligands. Scheme S4. Intrinsic Activation Barriers (G ≠ , in kcal/mol in Gas Phase) and Reaction Free Energies (GRxn, kcal/mol in Gas Phase) of Oxidative Addition Using Different Ligands. The small NHC ligand is used.

10

Scheme S5. Intrinsic Activation Barriers (G≠, in kcal/mol in solution) and Reaction Free Energies (GRxn, kcal/mol in solution) of Oxidative Addition Using Different Ligands. The small NHC ligand is used.

13. Energy Scan along the C-O Bond Distance for the Ion-Pair Mechanism.

The scan structure of Ph-OPh substrate:

Table S5. Potential Energy Scan of the C-O Bond Distance for the Ion-Pair Mechanism for the Ph-OPh substrate. Distance 1.43 Ion-pair 1.80 2.00 2.10 2.20 2.30 2.40 2.60 2.80 (Å) (IN3p) complex-PhOPh Energy -30.9 -10.8 1.8 6.2 6.7 7.0 6.4 5.3 3.4 2.4 (kcal/mol) Energies are single-point energy in solvent, relative to Ni(COD)2. The highest-energy point is ~1.4 kcal/mol lower in electronic energy than the base-assisted oxidative-addition transition structure (E: 8.4 kcal/mol) for this substrate.

11

The scan structure of (CF3)Ar-OPh substrate:

Table S6. Potential Energy Scan of the C-O Bond Distance for the Ion-Pair Mechanism for the (CF3)Ar-OPh substrate. Distance 1.80 2.00 2.10 2.20 2.30 2.40 2.60 2.80 (Å) Energy -4.8 0.1 1.2 1.1 1.2 0.7 -0.7 -1.9 (kcal/mol) Energies are single-point energy in solvent, relative to Ni(COD)2. The highest-energy point is ~5.1 kcal/mol higher in electronic energy than the base-assisted oxidative-addition transition structure (E: -3.9 kcal/mol) for this substrate, suggesting the ion-pair pathway is less possible for the (CF3)Ar-OPh substrate.

The scan structure of Ph-OAr(OMe) substrate:

Table S7. Potential Energy Scan of the C-O Bond Distance for the Ion-Pair Mechanism for the Ph-OAr(OMe) substrate. Distance 1.80 2.00 2.10 2.20 2.30 2.40 2.60 2.80 (Å) Energy 1.1 5.8 6.7 6.8 5.7 4.7 3.1 1.4 (kcal/mol) Energies are single-point energy in solvent, relative to Ni(COD)2. The highest-energy point is ~0.1 kcal/mol lower in electronic energy than the base-assisted oxidative-addition transition structure (E: 6.9 kcal/mol) for this substrate.

12

The scan structure of Ph-OMe substrate:

Table S8. Potential Energy Scan of the C-O Bond Distance for the Ion-Pair Mechanism for the Ph-OMe substrate. Distance Ion-pair 1.80 2.00 2.20 2.40 2.60 2.80 3.00 3.20 (Å) complex-PhOMe Energy -1.8 11.5 22.1 28.3 31.9 33.7 34.7 35.1 35.4 (kcal/mol) Energies are single-point energy in solvent, relative to Ni(COD)2. The highest-energy point is at least ~20.1 kcal/mol higher in electronic energy than the base-assisted oxidative-addition transition structure (E: 15.3 kcal/mol) for this substrate.

14. Influence of Different Geometry Optimization Method on the Structure and the Rate-determining Step. To examine the effect of different methods (B3LYP vs. M06) on the structures, we have re-optimized IN1p and TS3p by using B3LYP method and compared with our M06 method (see Figure S8). We superposition the optimized geometry of IN1p by these two methods. It can be clearly found that in the absence of dispersion interactions (B3LYP method), the ligands, especially the iso-propyl groups, cannot be closed packed. As a result, for the case of IN1p, the single-point (M06 SMD) energy with the B3LYP-optimized geometry is 7.1 kcal/mol higher than the M06-optimized geometry. Owing to such underestimated stability of IN1p, the activation barrier of the oxidative addition is underestimated by 3.3 kcal/mol.

13

Figure S8. Effects of different geometry optimization method on the structure and energetics of the rate-determining oxidative-addition step. (a) Superposition of the M06- and B3LYP-optimized structures; (b) Relative single-point energies and oxidative-addition barriers with different methods.

14

REFERENCES (S1) (a) Cornella, J.; Gomez-Bengoa, E.; Martin, R. J. Am. Chem. Soc. 2013, 135, 1997-2009; (b) Tobisu, M.; Yamakawa, K.; Shimasaki, T.; Chatani, N. Chem. Commun. 2011, 47, 2946-2948; (c) Alvarez-Bercedo, P.; Martin, R. J. Am. Chem. Soc. 2010, 132, 17352-17353. (S2) Haynes, M. T.; Liu, P.; Baxter, R. D.; Nett, A. J.; Houk, K. N.; Montgomery, J. J. Am. Chem. Soc. 2014, 136, 17495-17504. (S3) Note that TS20 is slightly higher than IN38 by about 0.1 kcal/mol in the electronic energy. (S4). (a) Schaub, T.; Backes, M.; Radius, U. Chem. Commun. 2007, 20, 2037-2039; (b) Patra, T.; Agasti, S.; Modak, A.; Maiti, D. Chem. Commun. 2013, 49, 8362-8364. (S5) (a) Tasker, S. Z.; Standley, E. A.; Jamison, T. F. Nature 2014, 509, 299-309; (b) Greenwood, N. N.; Earnshaw, A. Chemistry of the Elements (2nd ed.). Oxford: Butterworth-Heinemann, 1997. (S6) Jasim, N. A.; Perutz, R. N.; Procacci, B.; Whitwood, A. C.; Chem. Commun. 2014, 50, 3914-3917

15

15. Energies and Coordinates Single Point Energy (E), Free Energy (G), Single Point Energy + Zero Point Energy (E+ZPE), and Single Point Energy in Solvent (Esov) Are Given in Hartree. H2 Ni(COD)2 P1 (Ph) P2 (PhOH) Sub (PhOPh) COD PMe3

E -1.169301043 -792.9673307 -232.0568045 -307.251794 -538.112904 -311.778365 -460.962352

G -1.170695043 -792.6451977 -231.9842005 -307.176213 -537.96543 -311.630293 -460.879133

E+ZPE -1.159213043 -792.6043667 -231.9567265 -307.147213 -537.928316 -311.598526 -460.849941

Esov -1.169837 -794.756437 -232.120353 -307.340644 -538.254713 -311.862284 -461.019255

NHCPr

-1160.363679

-1159.828124

-1159.770554

-1160.654131

NHC NaOPh PhO-

-846.100875 -468.95572 -306.6693527

-845.782792 -468.894857 -306.6077087

-845.735443 -468.862865 -306.5788657

-846.321463 -469.0620372 -306.822610

ArCH2-OMe

-385.794272

-385.666595

-385.633148

-385.8992334

Ar-OMe AlMe3 NaOtBu

-346.520376 -362.056128 -395.200205

-346.41929 -361.983034 -395.110519

-346.387941 -361.950429 -395.076622

-346.6141121 -362.1090151 -395.2858006

HOtBu tBuONi(PMe3)2(H)2 Ni(PMe3)2 Dimer_2PMe3_NiI_H Ni(NHC)2(H)2 Dimer_2NHC_NiI_H Ni(PMe3)(PhOPh) TS_Ni(PMe3)(PhOPh) NiII(PMe3)(Ph)(OPh) Ni(COD)(PhOPh) TS_Ni(COD)(PhOPh) NiII(COD)(Ph)(OPh) IN1 IN2 IN3 TS1 (a peak in Table S1) IN4 IN5 IN5p IN6 TS2

-233.515334 -232.880626 -1092.485414 -1091.295163 -2183.829851 -1862.795836 -3724.45953 -1168.444451 -1168.401576 -1168.437558 -1019.266556 -1019.220628 -1019.258428 -1861.644746 -1248.434154 -1786.576593 -1786.547384 -1786.609876 -1410.738612 -1725.005938 -1948.882001 -1948.837582 -2263.087304

-233.408597 -232.789357 -1092.288194 -1091.111593 -2183.422007 -1862.11564 -3723.07463 -1168.195837 -1168.153133 -1168.190071 -1018.948778 -1018.904867 -1018.941466 -1860.976252 -1248.004759 -1785.968889

-233.379742 -232.760791 -1092.242584 -1091.067838 -2183.357017 -1862.046152 -3722.967952 -1168.146185 -1168.104391 -1168.139436 -1018.900821 -1018.856646 -1018.892386 -1860.907196 -1247.945591 -1785.900808

-1786.002737 -1410.308198 -1724.358852 -1948.273747 -1948.232936 -2262.261092

-1785.933467 -1410.246772 -1724.287779 -1948.203461 -1948.161754 -2262.182413

-233.5843139 -233.0233999 -1094.238116 -1093.047095 -2187.332375 -1864.853742 -3728.551318 -1170.278878 -1170.235787 -1170.280312 -1021.117087 -1021.075903 -1021.121537 -1863.699951 -1250.389741 -1788.657365 -1788.627577 -1788.699753 -1412.655695 -1726.992245 -1950.929260 -1950.883424 -2265.203941

TS2p

16

IN7 IN8 TS3 IN9 IN10 TS4 IN11 IN13 IN1p IN2p IN3p TS1p IN4p IN8p TS3p IN9p IN14 IN15 TS6 TS6p IN16 IN17 IN17p TS7 TS7p IN18 IN19 IN20 TS8 TS8p IN21 IN22 IN22p TS9 TS9p IN23 TS10 IN24 TS11 IN25 IN33 TS17 IN34 TS19

-1948.890567 -1553.615705 -1553.578925 -1553.61949 -2399.760277 -2399.710294 -2399.762957 -1016.613775 -2490.169822 -1562.705141 -2100.83158 -2100.800419 -2100.858659 -1867.881796 -1867.84358 -1867.877992 -1479.876958 -1481.038646 -1481.030696 -1795.294155 -1481.058534 -1247.505374 -1561.776441 -1247.504452 -1561.776437 -1247.554196 -1479.844015 -1481.028118 -1481.026655 -1795.286634 -1481.06013 -1248.993942 -1563.259859 -1248.968665 -1563.234664 -1249.00462 -1787.732009 -1555.730121 -1555.683978 -1555.704353 -1554.78637 -1554.769825 -1554.786912 -1553.583722

-1948.278473 -1553.126609 -1553.090703 -1553.13049 -2398.920246 -2398.871648 -2398.917566 -1016.284023 -2489.065441 -1562.054894 -2100.005079 -2099.976796 -2100.029294 -1867.174225 -1867.1365 -1867.170716 -1479.356823 -1480.500886 -1480.495548 -1794.542583 -1480.518299 -1247.103206 -1561.155892 -1247.100477 -1561.154625 -1247.143738 -1479.322477 -1480.491003 -1480.491519 -1794.529975 -1480.521385 -1248.554541 -1562.601187 -1248.528956 -1562.575202 -1248.561721 -1787.111624 -1555.201599 -1555.16264 -1555.176069 -1554.283123 -1554.268216 -1554.278172 -1553.096808 17

-1948.21005 -1553.06316 -1553.027699 -1553.066646 -2398.838866 -2398.790527 -2398.838745 -1016.233226 -2488.978674 -1561.988475 -2099.928616 -2099.899387 -2099.95302 -1867.102155 -1867.06506 -1867.097762 -1479.292947 -1480.437831 -1480.432482 -1794.469108 -1480.455114 -1247.043172 -1561.08716 -1247.041893 -1561.08732 -1247.086611 -1479.260329 -1480.427723 -1480.428768 -1794.458316 -1480.457962 -1248.494516 -1562.533262 -1248.4705 -1562.508642 -1248.501679 -1787.041336 -1555.137355 -1555.095334 -1555.110923 -1554.219032 -1554.203598 -1554.214863 -1553.032558

-1950.945909 -1555.598133 -1555.563671 -1555.611961 -2401.945241 -2401.898407 -2401.956151 -1018.470268 -2492.365007 -1564.726380 -2102.981388 -2102.950650 -2103.016518 -1869.932192 -1869.897962 -1869.938865 -1481.846577 -1483.012183 -1483.002571 -1797.336973 -1483.028594 -1249.417690 -1563.757922 -1249.416425 -1563.758061 -1249.459603 -1481.814235 -1483.002904 -1483.000073 -1797.332140 -1483.027749 -1250.907718 -1565.245026 -1250.878127 -1565.215423 -1250.915208 -1789.829057 -1557.766321 -1557.713086 -1557.736080 -1556.781258 -1556.763761 -1556.778677 -1555.574976

IN37 IN38 TS20 IN39 IN40 TS21 IN41 Di-IN9 SE_CF3_H_A SE_CF3_H_B SE_CF3_OMe_A SE_CF3_OMe_B SE_H_OMe_A SE_H_OMe_B TS12p TS13p TS13p-Base IN30 IN30' TS15 IN31 TS16 IN32 IN26p IN27p IN26p-Al TS13p-Al IN27p-Al TS1-Me TS2' TS5 IN12 TS17p TS19p PhSMe_R PhSMe_TS PhSMe_P PhCN_R PhCN_TS PhCN_P PhNMe2_R PhNMe2_TS PhNMe2_P PhNMe2_TS_Base

-1553.591447 -1554.780097 -1554.779924 -1554.819387 -1322.740215 -1322.706296 -1322.747306 -3107.312984 -2437.759412 -2437.74946 -2552.218775 -2552.208609 -2215.261848 -2215.258577 -1909.19317 -1715.507106 -1948.445855 -1362.006144 -1594.982245 -1363.16415 -1363.189476 -1361.990949 -1362.019831 -1715.56577 -1715.558405 -2077.661392 -2077.623011 -2077.668179 -1668.6795 -1948.832262 -1553.583444 -1553.586117 -1869.033577 -1867.846499 -1684.995846 -1684.988619 -1685.004674 -1339.744158 -1339.712829 -1339.725806 -1381.432073 -1381.393611 -1381.41581 -1928.608428

-1553.104479 -1554.277023 -1554.278834 -1554.312503 -1322.326964 -1322.300105 -1322.335108 -3106.295668 -2436.930613 -2436.920392 -2551.363334 -2551.352154 -2214.407073 -2214.401886 -1908.414903 -1714.823355 -1947.647373 -1361.565886 -1594.423579 -1362.709835 -1362.730869 -1361.555732 -1361.580656 -1714.881708 -1714.872596 -2076.873308 -2076.83225 -2076.874743 -1668.151778 -1948.2249 -1553.096633 -1553.098928 -1868.314243 -1867.143694 -1684.562698 -1684.552482 -1684.568868 -1339.335441 -1339.308308 -1339.318797 -1380.952835 -1380.914367 -1380.938026 -1927.797925 18

-1553.040127 -1554.211574 -1554.213071 -1554.248471 -1322.270155 -1322.239622 -1322.276025 -3106.202353 -2436.851067 -2436.840902 -2551.279101 -2551.268136 -2214.328011 -2214.322656 -1908.34291 -1714.754493 -1947.570216 -1361.506468 -1594.35918 -1362.649971 -1362.670167 -1361.496423 -1361.521208 -1714.810283 -1714.803266 -2076.79477 -2076.758326 -2076.801085 -1668.088541 -1948.154988 -1553.035138 -1553.03631 -1868.240472 -1867.069471 -1684.50008 -1684.492779 -1684.507764 -1339.277239 -1339.24801 -1339.259668 -1380.891711 -1380.854723 -1380.876465 -1927.721283

-1555.585256 -1556.777746 -1556.777032 -1556.810782 -1324.674853 -1324.637941 -1324.678983 -3111.276479 -2440.006364 -2439.993758 -2554.493998 -2554.481324 -2217.440522 -2217.436605 -1911.299147 -1717.525705 -1950.557585 -1363.949860 -1597.025423 -1365.111172 -1365.133849 -1363.933541 -1363.956402 -1717.581884 -1717.579743 -2079.727811 -2079.691181 -2079.740422 -1670.735376 -1950.882630 -1555.565961 -1555.571074 -1871.097214 -1869.909228 -1686.937058 -1686.933303 -1686.953883 -1341.676844 -1341.648757 -1341.666702 -1383.370150 -1383.334273 -1383.359910 -1930.719894

PhF_R PhF_TS PhF_P PhOCF3_R PhOCF3_TS PhOCF3_P PhOCF3_TS_Base oxirane_R oxirane_TS oxirane_P oxetane_R oxetane_TS oxetane_P Furan_R Furan_TS Furan_P Furan_TS_Base VinylOMe_R VinylOMe_TS VinylOMe_P PdL2 Pd_TS Pd_P PtL2 Pt_TS Pt_P IN14p IN15p IN16p IN18p

-1346.762815 -1346.725939 -1346.770893 -1659.687649 -1659.6529 -1659.709393 -2206.877958 -1169.170861 -1169.156399 -1169.208771 -1208.460928 -1208.435048 -1208.497214 -1245.363364 -1245.315059 -1245.357922 -1792.529788 -1247.769346 -1247.702408 -1247.752177 -1819.090571 -1510.99669 -1511.026162 -1811.489009 -1503.39064 -1503.434861 -1794.140324 -1795.301744 -1795.320003 -1561.820628

-1346.361775 -1346.32621 -1346.369294 -1659.269975 -1659.239998 -1659.2917 -2206.126619 -1168.799798 -1168.789568 -1168.838234 -1208.063583 -1208.039615 -1208.096852 -1244.982411 -1244.936656 -1244.977907 -1791.816436 -1247.346611 -1247.284612 -1247.330934 -1818.42704 -1510.508025 -1510.539429 -1810.826516 -1502.903884 -1502.947327 -1793.402415 -1794.545375 -1794.563685 -1561.192794

-1346.303731 -1346.267649 -1346.311031 -1659.209211 -1659.17764 -1659.231317 -2206.050764 -1168.744762 -1168.733039 -1168.782906 -1208.006145 -1207.982305 -1208.041953 -1244.925434 -1244.880234 -1244.921298 -1791.745111 -1247.288372 -1247.224885 -1247.273086 -1818.354567 -1510.44543 -1510.474906 -1810.753064 -1502.839745 -1502.882613 -1793.329846 -1794.473483 -1794.490353 -1561.12592

-1348.700305 -1348.662904 -1348.723540 -1661.708457 -1661.674004 -1661.742063 -2209.066470 -1171.060242 -1171.044556 -1171.103297 -1210.359123 -1210.332276 -1210.401310 -1247.271561 -1247.224397 -1247.275850 -1794.612665 -1249.676993 -1249.612175 -1249.667579 -1820.667340 -1512.505512 -1512.542761 -1812.142378 -1503.972073 -1504.018356 -1796.180783 -1797.346202 -1797.362092 -1563.796174

Below are the scan points for the Ion-Pair mechanism: the single point energy in solvent (Esov) are given. For example, in the name of “IonPair-PhOPh-180”, “PhOPh” represents the substrate, “180” represents the scan C-O bond distance is 1.80Å. Esov -2102.961215 -2102.954185 -2102.953369 -2102.952912 -2102.953901 -2102.955602 -2102.958653

IonPair-PhOPh-180 IonPair-PhOPh-200 IonPair-PhOPh-210 IonPair-PhOPh-220 IonPair-PhOPh-230 IonPair-PhOPh-240 IonPair-PhOPh-260 19

IonPair-PhOPh-280 IonPair-complex-PhOPh

-2102.960287 -2103.013361

IonPair-(CF3)ArOPh-180 IonPair-(CF3)ArOPh-200 IonPair-(CF3)ArOPh-210 IonPair-(CF3)ArOPh-220 IonPair-(CF3)ArOPh-230 IonPair-(CF3)ArOPh-240 IonPair-(CF3)ArOPh-260 IonPair-(CF3)ArOPh-280

-2440.007817 -2439.999944 -2439.998289 -2439.998401 -2439.998341 -2439.999125 -2440.001231 -2440.003159

IonPair-PhOAr(OMe)-180 IonPair-PhOAr(OMe)-200 IonPair-PhOAr(OMe)-210 IonPair-PhOAr(OMe)-220 IonPair-PhOAr(OMe)-230 IonPair-PhOAr(OMe)-240 IonPair-PhOAr(OMe)-260 IonPair-PhOAr(OMe)-280

-2217.449878 -2217.442322 -2217.44091 -2217.440782 -2217.442412 -2217.444057 -2217.446653 -2217.449261

IonPair-PhOMe-180 IonPair-PhOMe-200 IonPair-PhOMe-220 IonPair-PhOMe-240 IonPair-PhOMe-260 IonPair-PhOMe-280 IonPair-PhOMe-300 IonPair-PhOMe-320 IonPair-PhOMe-340 IonPair-complex-PhOMe

-1911.305131 -1911.288289 -1911.278376 -1911.272717 -1911.269813 -1911.268144 -1911.267525 -1911.267041 -1911.264449 -1911.326319

20

Coordinates H2 H

0

0

0.370474

H

0

0

-0.370474

H

3.505788

-0.12704

-0.99368

H

1.596751

-2.471

-1.28619

H

3.085718

-2.40474

-0.35901

P1 (Ph)

Ni(COD)2

C

0.641553 1.234866 -0.000002

C

-1.35111

-1.53321

-0.59126

C

-0.7489

C

-1.4978

-0.47688

-1.46716

C

-1.390694 -0.06196 0.000018

C

-2.59179

0.567411

-1.41341

C

-0.641531 -1.234877 -0.000004

C

-2.18855

1.82013

-0.62647

C

0.74888

C

-1.3518

1.53324

0.591979

C

1.390693 0.061983 0.000019

C

-1.49845

0.476996

1.467449

H

1.142834 2.200319 0.000018

C

-2.59214

-0.56745

1.413419

H

-1.33403 2.090034 -0.000015

C

-2.18821

-1.82023

0.626953

H

-2.477428 -0.110538 0.000044

H

-0.73188

-2.36683

-0.92893

H

-1.142874 -2.200298 0.000003

H

-0.95996

-0.55257

-2.41255

H

1.334067 -2.09001 -0.000008

H

-0.73152

2.366248

0.929102

H

2.47743

H

-0.95934

0.551579

2.41218

H

-2.85694

0.861909

-2.43695

P2 (PhOH)

H

-3.50541

0.127556

-0.9944

C

0.220358 -1.219954 -0.000009

H

-1.59597

2.47125

-1.28625

C

0.939088 -0.024877 -0.000122

H

-3.08519

2.405164

-0.35949

C

0.264615 1.195224 -0.00006

H

-2.85777

-0.86166

2.436917

C

-1.126251 1.215029 0.000047

H

-3.50556

-0.12782

0.993774

C

-1.85035 0.028328 -0.000021

H

-1.5956

-2.47096

1.287121

C

-1.166851 -1.186293 0.000036

H

-3.08459

-2.40564

0.359902

H

0.770528 -2.157369 -0.000056

Ni

-6E-06

-0.00058

-0.0011

H

0.830492 2.127271 0.0001

C

1.351818

-1.53311

0.591976

H

-1.644501 2.171463 0.000003

C

1.497912

-0.47669

1.467496

H

-2.936836 0.048456 0.000035

C

2.591542

0.567866

1.413828

H

-1.722202 -2.121656 0.000131

C

2.18776

1.820565

0.627156

O

2.294064 -0.11122 0.000033

C

1.351133

1.533346

-0.59129

H

2.666356 0.776846 0.000299

C

1.498274

0.477118

-1.46707

C

2.592369

-0.56703

-1.41298

Sub (PhOPh)

C

2.189057

-1.81983

-0.6262

C

2.254367 -1.061454 0.666946

H

0.732029

-2.3665

0.929117

C

1.187446 -0.515541 -0.039817

H

0.958914

-0.55164

2.412272

C

1.357332 0.633185 -0.809721

H

0.731383

2.36655

-0.92899

C

2.607653 1.238945 -0.857205

H

0.960278

0.552377

-2.4124

C

3.682951 0.703317 -0.153836

H

2.856806

0.862154

2.437398

C

3.501042 -0.45014 0.603333

H

3.505152

0.128333

0.99449

H

2.0852

H

1.594929

2.471333

1.287077

H

0.515794 1.040574 -1.364762

H

3.084162

2.40602

0.360294

H

2.742004 2.135576 -1.457973

H

2.857863

-0.86144

-2.43646

H

4.658205 1.181312 -0.198188

21

1.172989 -0.000023

-1.173002 -0.000019

0.110492 0.000021

-1.961502 1.252201

H

4.334785 -0.878088 1.155221

H

-1.441005 1.883179 0.009939

O

0.000002 -1.201896 0.000017

H

-0.390016 1.426597 1.375236

C

-1.187445 -0.515546 0.039831

C

-1.136346 -1.153663 0.285947

C

-1.35735 0.633165 0.809754

H

-2.175068 -0.948825 0.005472

C

-2.254348 -1.061446 -0.666967

H

-0.914125 -2.189579 0.008451

C

-2.607672 1.238924 0.85722

H

-1.039316 -1.05257 1.375215

H

-0.515824 1.040543 1.364821

C

-3.501025 -0.450135 -0.603371

NHCPr

H

-2.085167 -1.961483 -1.252236

C

0.039054 -0.017496 -0.301732

C

-3.682953 0.703306 0.153817

C

0.763067 -0.190174 1.963502

H

-2.742038 2.135543 1.458002

C

-0.747673 -0.357825 1.92339

H

-4.334756 -0.878074 -1.155286

H

1.282991 -1.007143 2.478549

H

-4.65821 1.181298 0.198156

H

1.07404

H

-1.060483 -1.385558 2.165007

H

-1.287094 0.320538 2.595027

COD

0.756102 2.43484

C

-1.175853 1.247813 -0.49629

N

-1.041991 -0.051418 0.506851

C

0.051947 1.686782 -0.207143

N

1.097003 -0.171057 0.523845

C

1.102612 1.064896 0.672284

C

-2.391931 0.030397 0.055752

C

1.910142 -0.025239 -0.036284

C

-2.94292 1.294806 -0.227941

C

1.175848 -1.247811 -0.496298

C

-3.144318 -1.14558 -0.067022

C

-0.051949 -1.68678 -0.207139

C

-4.295618 1.357966 -0.557008

C

-1.102608 -1.064893 0.672294

C

-4.496878 -1.033528 -0.397425

C

-1.910139 0.025231 -0.036288

C

-5.073416 0.207007 -0.620704

H

-1.760011 1.871164 -1.177332

H

-4.74991 2.321961 -0.77578

H

0.358775 2.612191 -0.698974

H

-5.101276 -1.935041 -0.493122

H

1.759994 -1.871156 -1.177356

H

-6.129393 0.279319 -0.872236

H

-0.358789 -2.612181 -0.698978

C

2.458204 -0.059391 0.113086

H

1.803995 1.849898 0.983796

C

3.190258 -1.236302 -0.111727

H

0.676041 0.673759 1.601519

C

3.030957 1.212995 -0.029317

H

2.396243 0.422217 -0.91794

C

4.529083 -1.114831 -0.481518

H

2.74384

-0.337653 0.613544

C

4.373819 1.288467 -0.402865

H

-1.803987 -1.849895 0.983815

C

5.117011 0.13669

H

-0.676035 -0.673746 1.601524

H

5.121693 -2.007852 -0.66904

H

-2.396213 -0.422233 -0.917957

H

4.841499 2.263183 -0.530911

H

-2.743858 0.337636 0.613517

H

6.163143 0.213442 -0.909902

C

-2.513978 -2.515186 0.071723

H

-1.456796 -2.378606 0.341551

PMe3

-0.620895

P

0.00022

-0.000078 -0.621055

C

-2.073771 2.535442 -0.204045

C

1.567485 -0.40685 0.286161

H

-1.086561 2.229762 -0.578778

H

1.91241

-1.407143 0.00337

C

2.193118 2.464837 0.121554

H

2.351721 0.306273 0.01036

H

1.334923 2.220471 0.76518

H

1.431084 -0.376056 1.375493

C

2.500487 -2.581962 -0.041992

C

-0.431438 1.560531 0.28598

H

1.734617 -2.523877 0.747229

H

0.262804 2.35918

C

3.43276

0.003759 22

-3.737134 0.297906

H

4.021389 -3.539126 1.201386

C

-2.9199

-1.23002 -0.550586

H

2.852862 -4.652848 0.461475

C

-4.545151 1.033975 -0.274421

H

4.132756 -3.947546 -0.521284

C

-4.255736 -1.257844 -0.949486

C

1.772273 -2.847373 -1.362238

C

-5.066444 -0.138312 -0.806384

H

2.497304 -2.906327 -2.185292

H

-5.17219 1.919589 -0.180625

H

1.225147 -3.798463 -1.323294

H

-4.659181 -2.174429 -1.377918

H

1.062763 -2.041974 -1.591026

H

-6.106896 -0.177008 -1.121335

C

-3.18332 -3.350572 1.159491

C

2.414032 0.014952 -0.019377

H

-4.232812 -3.557375 0.912797

C

3.293246 -1.072444 0.063463

H

-2.677663 -4.316999 1.274728

C

2.83146

H

-3.169691 -2.838551 2.129575

C

4.614391 -0.890205 -0.346359

C

-2.530523 -3.242539 -1.271823

C

4.157836 1.403736 -0.910728

H

-2.015383 -2.65334 -2.039233

C

5.046618 0.338285 -0.827626

H

-2.032144 -4.216751 -1.191828

H

5.304344 -1.731476 -0.293795

H

-3.557711 -3.420457 -1.615777

H

4.493347 2.366714 -1.293441

C

-1.890289 3.071651 1.215466

H

6.078833 0.46515

H

-1.463108 2.319822 1.88936

C

-2.034193 -2.425611 -0.726832

H

-1.218211 3.940573 1.215536

H

-1.195764 -2.191761 -1.394127

H

-2.854507 3.389117 1.635648

H

-1.593249 -2.754208 0.223959

C

-2.580602 3.648638 -1.112646

H

-2.59239 -3.26865 -1.146227

H

-3.503389 4.104076 -0.72828

C

-2.634996 2.375164 0.670603

H

-1.832021 4.447611 -1.175719

H

-2.494976 2.33735

H

-2.777213 3.288192 -2.128568

H

-1.65132 2.576952 0.229403

C

2.937712 3.625662 0.769872

H

-3.292934 3.223601 0.457477

H

3.727554 4.019496 0.117327

C

1.869882 2.407579 -0.60492

H

2.244493 4.452724 0.965345

H

1.058496 2.174983 -1.305268

H

3.400358 3.334871 1.720317

H

1.392668 2.623503 0.361172

C

1.631135 2.86759

-1.242974

H

2.377459 3.317591 -0.940344

H

1.049732 2.043523 -1.675693

C

2.821588 -2.406409 0.557851

H

0.982911 3.750698 -1.153015

H

2.757682 -2.440428 1.654273

H

2.447907 3.116155 -1.9342

H

1.822787 -2.640284 0.171199

H

3.508645 -3.201477 0.250866

1.262347 -0.506259

-1.146591

1.75956

NHC C

-0.001864 -0.028798 -0.385325

C

0.765645 -0.055206 1.873278

C

-0.748637 -0.200933 1.87444

H

1.278972 -0.842598 2.437843

PhO

H

1.100899 0.915761 2.269495

C

1.097604

1.19625

0.000018

H

-1.081281 -1.199308 2.197041

C

-0.285974

1.207144

-0.000027

H

-1.255764 0.53942

2.504961

C

-1.082311

0.000009

-0.000157

N

-1.065533 0.002176 0.445018

C

-0.285969

-1.207141

-0.000025

N

1.07216

-0.141552 0.428913

C

1.0976

-1.196258

0.000015

C

-2.416012 -0.042157 -0.002938

C

1.826569

0.000001

0.000014

C

-3.212528 1.101342 0.132422

H

1.636106

2.149561

0.000058

-

23

H

-0.834991

2.151501

0.000033

H

-2.687213 0.959561 0.894167

H

-0.83502

-2.151477

0.000038

H

1.636113

-2.149562

0.000058

AlMe3

H

2.916393

-0.000006

0.000046

Al

-0.000354 -0.000552 -0.001049

O

-2.340464

-0.000006

0.000093

C

-1.797882 -0.784857 0.002672

H

-2.594108 -0.04908 0.159125

H

-2.002963 -1.286515 -0.952683

ArCH2-OMe

H

-1.899238 -1.556905 0.775845

O

-2.182865 0.461079 -0.000641

C

0.219158 1.948514 -0.000965

C

-3.538244 0.120796 -0.000334

H

-0.176521 2.386734 0.925259

H

-3.811088 -0.468713 0.892001

H

1.262318 2.269618 -0.094482

H

-4.119211 1.046802 -0.001056

H

-0.347097 2.414103 -0.817988

H

-3.811129 -0.470129 -0.891721

C

1.579228 -1.163542 -0.001229

C

-1.362988 -0.671519 0.000754

H

2.268166 -0.902167 -0.814493

H

-1.582469 -1.304938 -0.882564

H

2.152002 -1.041348 0.927816

H

-1.582521 -1.302669 0.885692

H

1.339016 -2.227958 -0.097637

C

0.086972 -0.284464 0.000284

C

1.054089 -1.290915 -0.000095

NaOtBu

C

0.490493 1.047823 0.00039

Na

-2.695713 -0.000529 0.000001

C

2.405743 -0.972831 -0.000319

O

-0.752018 -0.000155 -0.000066

H

0.740197 -2.33545 -0.000216

C

0.612559 0.000108 -0.000112

C

1.84611

1.36659

0.000103

C

1.14458

H

-0.266567 1.82701

0.000629

H

2.243077 1.448281 -0.37075

C

2.806151 0.361271 -0.000233

H

0.77051

H

3.149782 -1.766353 -0.000612

H

0.771715 2.127581 0.3728

H

2.15211

2.410652 0.000138

C

1.146584 -1.007029 -1.029433

H

3.863857 0.614651 -0.000463

H

0.772631 -2.010582 -0.78607

H

0.776259 -0.742425 -2.029087

Ar-OMe

H

2.245164 -1.044033 -1.065226

C

0.492552 -1.299503 0.000016

C

1.146001 -0.388422 1.386573

C

-0.455363 -0.271439 -0.000086

H

2.244509 -0.40275 1.436711

C

-0.037953 1.059136 -0.000088

H

0.77412

C

1.326587 1.347041 -0.000032

H

0.772663 -1.385914 1.655007

C

2.272129 0.33124

C

1.843827 -0.99649 0.000065

HOtBu

H

0.135637 -2.326343 0.000056

C

-0.005669 -0.000003 0.019018

H

-0.758079 1.872269 -0.000117

C

0.680868 -1.252375 -0.511007

H

1.644881 2.387395 -0.000022

H

1.742426 -1.263665 -0.227028

H

3.33299

0.567696 0.000136

H

0.206129 -2.148402 -0.095555

H

2.572326 -1.804289 0.000132

H

0.629904 -1.304632 -1.605566

O

-1.752452 -0.670978 -0.000208

C

-1.478639 -0.000601 -0.346632

C

-2.746273 0.321715 0.000179

H

-1.969945 -0.888101 0.067509

H

-2.687514 0.960043 -0.893479

H

-1.970702 0.886388 0.067706

H

-3.706451 -0.198709 0.000179

H

-1.610825 -0.000538 -1.434648

1.396248 -0.356965 1.6869

-1.347968

0.324578 2.134712

0.000048

24

C

0.67981

1.252987 -0.510913

H

-1.134992 1.967878 1.349895

H

0.204305 2.148581 -0.095407

C

-3.49317 -0.730495 0.102716

H

1.741352 1.265158 -0.226912

H

-4.307331 0.006079 0.136878

H

0.628819 1.305274 -1.605471

H

-3.638276 -1.388136 -0.76089

O

0.024048 -0.000042 1.442199

H

-3.530736 -1.351191 1.00434

H

0.947934 0.000215 1.714988

C

-2.139741 1.215805 -1.425383

H

-3.062731 1.793586 -1.282993

H

-1.294778 1.906673 -1.524416

H

-2.217631 0.643559 -2.355598

-

tBuO C

0.000193 0.000275 0.163124

C

1.026169 -1.019515 -0.434594

H

0.776295 -2.022366 -0.056671

Ni(PMe3)2

H

1.070171 -1.06016 -1.539801

Ni

-0.000004 -0.000661 0.000087

H

2.026928 -0.766869 -0.053023

P

2.123273 -0.000281 0.000572

C

0.369713 1.397628 -0.436599

P

-2.123279 0.000218 -0.000555

H

0.389151 1.453165 -1.541772

C

-2.992441 0.831645 -1.401383

H

-0.354171 2.136431 -0.061064

H

-4.083503 0.768634 -1.29324

H

1.360081 1.686299 -0.053518

H

-2.696176 1.884797 -1.441893

C

-1.395514 -0.379473 -0.435398

H

-2.697532 0.362197 -2.34541

H

-1.677853 -1.371567 -0.05204

C

-2.988599 -1.630847 -0.018457

H

-2.13934 0.339217 -0.059635

H

-2.689658 -2.212899 0.859179

H

-1.452336 -0.399662 -1.540581

H

-4.07981 -1.507789 -0.014628

O

-0.000287 0.001502 1.477363

H

-2.693482 -2.191282 -0.91142

C

-2.988201 0.798301 1.422474

Ni(PMe3)2(H)2

H

-4.07948 0.736698 1.316393

Ni

-0.001703 -1.062802 -0.061522

H

-2.689639 0.306379 2.35382

H

0.45485

-2.596868 -0.003106

H

-2.692243 1.850341 1.486834

H

-0.406704 -2.610248 0.015204

C

2.993364 -0.827664 1.403233

P

1.820619 0.07981

H

4.084354 -0.764129 1.294654

P

-1.831327 0.067105 -0.012544

H

2.698377 -0.356114 2.346189

C

2.341097 0.574495 1.673968

H

2.697871 -1.880927 1.446436

H

2.545176 -0.322548 2.267555

C

2.987163 1.631586 0.014509

H

3.240271 1.204378 1.652943

H

4.078483 1.509462 0.011587

H

1.527503 1.123124 2.161047

H

2.688197 2.210959 -0.864894

C

1.860366 1.732309 -0.853767

H

2.691059 2.194226 0.905752

H

2.828996 2.234305 -0.726321

C

2.988726 -0.800993 -1.420656

H

1.659967 1.611633 -1.924166

H

4.079955 -0.737418 -1.315254

H

1.072416 2.368637 -0.433563

H

2.694382 -1.853674 -1.481889

C

3.416966 -0.602827 -0.655848

H

2.688961 -0.31217 -2.353239

H

3.320413 -0.834641 -1.721751

H

4.249819 0.099274 -0.515468

Dimer_2PMe3_NiI_H

H

3.637578 -1.537215 -0.128781

Ni

-1.282804 0.071096 0.067663

C

-1.970821 1.260232 1.390889

H

-0.003308 1.051107 -0.08838

H

-2.915485 1.819229 1.357298

H

0.005239 -0.903819 -0.100726

H

-1.90821 0.720094 2.34158

Ni

1.290532 0.079381 -0.178614

-0.02629

25

P

-2.630912 1.764976 -0.054216

C

1.942981 3.513338 0.050718

P

-2.425414 -1.771571 0.153245

H

1.161776 3.588265 0.815368

P

2.463861 -1.743389 -0.148516

H

2.723466 4.260101 0.249821

P

2.600028 1.789706 0.049481

H

1.480699 3.722971 -0.920095

C

-3.778315 1.699911 -1.501956

C

3.474275 1.792529 1.677056

H

-4.387537 0.78984

-1.450379

H

4.133968 2.663815 1.78644

H

-4.443828 2.572999 -1.538468

H

2.734079 1.796557 2.484309

H

-3.190352 1.658625 -2.425302

H

4.0707

C

-1.998702 3.487063 -0.251211

H

-2.807877 4.222404 -0.356502

Ni(NHC)2(H)2

H

-1.385485 3.746743 0.618952

Ni

0.049129 0.079282 -0.93802

H

-1.354031 3.524501 -1.13627

C

-0.118109 -1.634639 -0.285472

C

-3.850695 2.043606 1.304975

C

0.144983 1.716826 -0.110555

H

-3.314473 2.265035 2.233883

N

1.264587 2.491965 -0.00593

H

-4.531402 2.875221 1.078466

N

-0.889736 2.5011

H

-4.435823 1.131335 1.464448

N

0.873837 -2.54327 0.033519

C

-2.592215 -2.451585 -1.554363

N

-1.29595 -2.346909 -0.164668

H

-3.091157 -3.430065 -1.563497

C

-2.238769 2.110468 0.525548

H

-3.168303 -1.748725 -2.167331

C

-3.181382 2.175565 -0.508065

H

-1.59552 -2.542066 -1.99985

C

-2.601863 1.783483 1.839542

C

-4.189801 -1.886731 0.699839

C

-4.520141 1.95356

H

-4.602484 -2.89341 0.550286

C

-3.949659 1.562374 2.119559

H

-4.265394 -1.626084 1.761644

C

-4.904347 1.665655 1.115585

H

-4.795709 -1.170866 0.131799

H

-5.266158 1.999429 -0.979845

C

-1.756629 -3.253338 1.027925

H

-4.245363 1.307557 3.137283

H

-2.381974 -4.142811 0.87268

H

-5.95493 1.495826 1.344831

H

-0.74515 -3.45367 0.65661

C

2.608024 2.058646 -0.199778

H

-1.684812 -3.047894 2.101598

C

3.233758 2.293109 -1.431753

C

1.970691 -3.22127 -1.139189

C

3.299218 1.501333 0.885319

H

2.572458 -4.104791 -0.886856

C

4.580855 1.950277 -1.559576

H

0.913051 -3.438693 -0.953945

C

4.651641 1.206548 0.728429

H

2.085202 -3.002824 -2.206236

C

5.28844

C

4.290442 -1.801716 -0.444097

H

5.078188 2.119949 -2.513813

H

4.790484 -1.06568 0.197547

H

5.200455 0.783485 1.568047

H

4.712397 -2.794591 -0.237216

H

6.341969 1.174902 -0.599133

H

4.50023

-1.53929 -1.487495

C

2.587064 1.204526 2.169278

C

2.406615 -2.451048 1.554156

H

1.746594 0.520163 1.986804

H

1.359808 -2.582727 1.849944

H

3.264998 0.732066 2.888168

H

2.933946 -3.412027 1.622111

H

2.171858 2.105752 2.640478

H

2.860871 -1.740074 2.253985

C

2.481624 2.900614 -2.575372

C

4.047088 2.016872 -1.078077

H

3.12947

H

4.657038 2.88283

-0.787725

H

1.623857 2.27291

H

4.67187

1.116547 -1.058594

H

2.079932 3.890691 -2.320853

H

3.693087 2.158821 -2.104694

C

-1.553486 1.668534 2.90516

26

0.877421 1.771738

0.295161

-0.187439

1.424604 -0.486509

3.017875 -3.450179 -2.850682

H

-1.094687 2.637956 3.145549

H

2.242058 -1.25876 -2.498888

H

-1.978051 1.263853 3.830516

H

3.505814 -2.451818 -2.880567

H

-0.736385 1.010316 2.578935

H

1.888613 -2.973525 -2.342149

C

-2.761438 2.476783 -1.913084

C

-1.069277 -3.790077 -0.133991

H

-2.23704 3.438757 -1.987036

H

-1.180926 -4.229931 -1.141413

H

-2.05838 1.717447 -2.281874

H

-1.789832 -4.285711 0.528619

H

-3.628093 2.511518 -2.581414

C

0.361336 -3.871424 0.361778

C

-0.505926 3.906532 0.446731

H

0.404053 -4.059829 1.44707

H

-1.002181 4.360307 1.312382

H

0.948984 -4.651887 -0.140055

H

-0.791529 4.481153 -0.450402

H

0.091012 1.249146 -1.912621

C

1.001525 3.798931 0.594701

H

0.048772 -1.242653 -1.707264

H

1.547734 4.591695 0.069298

H

1.315847 3.816178 1.652611

Dimer_2NHC_NiI_H

C

2.241213 -2.254986 0.288382

Ni

1.470061 0.436544 -0.156686

C

2.67816

-2.168106 1.619806

C

2.490022 0.543558 1.494215

C

3.148079 -2.176146 -0.781386

C

1.823141 1.011034 -1.985298

C

4.046712 -2.054659 1.868752

N

2.176425 0.216468 -3.059663

C

4.506196 -2.0556

-0.491343

N

1.629304 2.257352 -2.562945

C

4.956964 -2.013263 0.821582

N

3.549432 -0.230489 1.900473

H

4.39233

-1.990618 2.900999

N

2.122603 1.225429 2.647267

H

5.216749 -1.998172 -1.31505

C

1.614272 3.541868 -1.942615

H

6.022373 -1.92541 1.02754

C

0.48264

4.363863 -2.069315

C

-2.619594 -1.886085 -0.415396

C

2.81696

4.06038

C

-3.126018 -1.764188 -1.717893

C

0.524294 5.653956 -1.538239

C

-3.444683 -1.708459 0.707733

C

2.831517 5.36726

C

-4.483515 -1.468124 -1.870005

C

1.687541 6.154699 -0.972031

C

-4.797661 -1.446005 0.512978

H

-0.368327 6.274833 -1.605431

C

-5.317613 -1.330171 -0.77021

H

3.767594 5.776202 -0.566314

H

-4.888865 -1.375684 -2.877207

H

1.712931 7.168649 -0.577438

H

-5.442979 -1.31956 1.381556

C

2.686001 -1.114883 -3.062541

H

-6.37641 -1.120877 -0.912043

C

1.950214 -2.121177 -3.704681

C

-2.861286 -1.798936 2.085074

C

3.99566

H

-2.064538 -1.053382 2.212022

C

2.498927 -3.400502 -3.799066

H

-3.625607 -1.619819 2.849476

C

4.51868

H

-2.404119 -2.778684 2.280272

C

3.771284 -3.664682 -3.313041

C

-2.271064 -1.943815 -2.935734

H

1.910909 -4.190856 -4.265885

H

-2.886698 -2.202346 -3.804402

H

5.530675 -2.828943 -2.392824

H

-1.714832 -1.025064 -3.164319

H

4.192933 -4.664354 -3.397765

H

-1.513781 -2.725704 -2.806061

C

4.826265 -0.242777 -2.061011

C

1.703983 -2.19423 2.760706

H

4.331035 0.210536 -1.192461

H

0.71843

-1.822015 2.452636

H

5.81016

H

1.563742 -3.20874 3.159221

H

4.975353 0.555202 -2.801679

H

2.062702 -1.574105 3.590202

C

0.611074 -1.838682 -4.309756

C

2.677734 -2.223576 -2.201295

H

-0.03307 -2.726055 -4.270322

27

-1.433636 -0.94715

-1.354516 -2.617571 -2.639629 -2.745847

-0.606852 -1.748263

H

0.109143 -1.020162 -3.78182

H

5.985323 1.019939 2.464366

H

0.702269 -1.552176 -5.367836

H

7.252562 0.878254 1.237144

C

4.079695 3.260661 -1.509763

C

2.590487 -2.694127 0.654107

H

4.353881 3.064283 -2.556943

H

2.131107 -2.110247 -0.159517

H

4.914348 3.79135

-1.038003

H

2.440309 -3.761377 0.455336

H

3.96223

2.282395 -1.027653

H

2.030833 -2.418809 1.554704

C

-0.717861 3.923519 -2.84551

C

2.985349 0.954967 3.804297

H

-0.891502 2.851742 -2.728911

H

2.391284 0.793868 4.71367

H

-1.620542 4.456687 -2.528997

H

3.660695 1.805312 3.996945

H

-0.576334 4.122814 -3.917925

C

3.734528 -0.275183 3.357293

C

1.730208 2.265284 -4.029757

H

4.796704 -0.260543 3.625529

H

2.304411 3.136298 -4.370145

H

3.307677 -1.210953 3.752478

H

0.731176 2.318714 -4.491558

H

0.338162 -0.373836 0.938046

C

2.40895

H

-0.020236 -0.140025 -0.730618

H

1.978667 0.416046 -5.16595

Ni

-1.162618 -0.620677 0.339755

H

3.492101 1.055388 -4.492488

C

-2.184323 -0.396454 -1.263065

C

4.439942 -1.087831 1.190516

C

-2.019696 -1.159427 1.982458

C

5.786083 -0.686374 1.117843

N

-1.661815 -2.089187 2.920832

C

4.03666

-2.353733 0.750443

N

-3.145325 -0.555687 2.490513

C

6.739017 -1.609717 0.691814

N

-2.274808 -1.3274

C

5.021849 -3.25389 0.33822

N

-2.487805 0.811576 -1.870647

C

6.364274 -2.900339 0.333702

C

-4.183287 0.116448 1.765607

H

7.784493 -1.307285 0.643112

C

-4.435988 1.476377 1.988566

H

4.712557 -4.243891 0.003747

C

-5.064951 -0.660339 0.99453

H

7.117859 -3.621367 0.022501

C

-5.565289 2.052716 1.405069

C

1.437763 2.478151 2.692958

C

-6.17396 -0.04565 0.413848

C

0.210099 2.569201 3.362289

C

-6.427779 1.304375 0.61936

C

2.09876

3.629454 2.237227

H

-5.755052 3.112357 1.567102

C

-0.392149 3.822276 3.487106

H

-6.85557 -0.648665 -0.187001

C

1.451169 4.860335 2.346265

H

-7.299834 1.774257 0.167477

C

0.208263 4.958291 2.95883

C

-0.67685 -3.11911 2.804547

H

-1.344718 3.901104 4.01015

C

0.486175 -3.038705 3.58267

H

1.950752 5.751995 1.969661

C

-0.960167 -4.26893 2.051043

H

-0.278845 5.926915 3.052279

C

1.388342 -4.102488 3.562023

C

3.508123 3.547942 1.74037

C

-0.021061 -5.30196 2.031273

H

3.617134 2.780958 0.966439

C

1.14501

H

3.836425 4.507796 1.331265

H

2.297797 -4.0354

H

4.196092 3.283447 2.556426

H

-0.234301 -6.189916 1.436828

C

-0.422771 1.350445 3.953214

H

1.860125 -6.044199 2.765942

H

-1.388624 1.591386 4.408207

C

-2.253531 -4.413042 1.315465

H

-0.573643 0.57743

3.185189

H

-2.369995 -3.632333 0.555814

H

0.208446 0.916333 4.738715

H

-2.313041 -5.381745 0.809987

C

6.184666 0.726295 1.425011

H

-3.113898 -4.334897 1.993126

H

5.622693 1.430907 0.794519

C

0.778852 -1.81477 4.387077

0.948621 -4.309353

28

-2.279003

-5.224583 2.781447 4.158972

H

1.639677 -1.973475 5.046838

H

-4.893867 -1.534579 -1.920039

H

0.996026 -0.974247 3.715071

H

-5.13014 -2.148576 -3.567745

H

-0.070243 -1.50715 5.009814

H

-5.835794 -3.007728 -2.203196

C

-4.839277 -2.126706 0.82369

C

-0.050049 -3.057997 -1.353881

H

-4.69403 -2.628679 1.78921

H

-0.11192 -2.848778 -0.273319

H

-5.687752 -2.604665 0.322578

H

0.752953 -3.786788 -1.516534

H

-3.93174 -2.309049 0.233348

H

0.230228 -2.104561 -1.805422

C

-3.528995 2.307816 2.836726

C

-2.247508 0.716348 -3.315314

H

-2.498832 2.270082 2.464453

H

-1.178011 0.919948 -3.511315

H

-3.846205 3.356262 2.833276

H

-2.841073 1.431838 -3.890479

H

-3.513029 1.966288 3.881405

C

-2.568693 -0.731186 -3.592103

C

-3.498039 -1.007411 3.846951

H

-3.61944 -0.868188 -3.882708

H

-4.568493 -1.239869 3.907892

H

-1.936849 -1.175399 -4.369405

H

-3.284033 -0.216737 4.582703

C

-2.609348 -2.222799 4.035199

Ni(PMe3)(PhOPh)

H

-2.082445 -2.226124 4.997576

Ni

1.262703 -0.531651 0.046446

H

-3.158959 -3.175151 3.959495

C

0.401839 -2.144649 -1.179136

C

-2.442681 -2.740799 -2.135192

C

-0.573229 -1.724594 -0.254773

C

-3.721242 -3.292944 -2.363275

C

-0.275731 -1.65954 1.12222

C

-1.355892 -3.58332 -1.839275

C

1.008843 -2.033189 1.570159

C

-3.866813 -4.680834 -2.390077

C

1.983809 -2.485028 0.655373

C

-1.541725 -4.966625 -1.904082

C

1.680106 -2.524881 -0.720468

C

-2.779134 -5.520067 -2.196084

H

0.14125

H

-4.857151 -5.098949 -2.567627

H

-1.033995 -1.315494 1.820842

H

-0.687455 -5.609824 -1.692451

H

1.239969 -1.981337 2.630278

H

-2.902918 -6.599903 -2.242941

H

2.970437 -2.772256 1.005963

C

-3.033306 2.010955 -1.310994

H

2.432108 -2.845407 -1.435629

C

-2.335676 2.809978 -0.386754

O

-1.826794 -1.485341 -0.748011

C

-4.291285 2.43102

-1.794105

C

-2.574435 -0.417026 -0.313143

C

-2.877826 4.044619 -0.019244

C

-3.956401 -0.577369 -0.35356

C

-4.782975 3.681795 -1.417626

C

-2.008344 0.794753 0.074009

C

-4.077593 4.499343 -0.546616

C

-4.777793 0.48731

H

-2.308492 4.663516 0.675544

H

-4.361911 -1.535852 -0.667586

H

-5.751608 3.999614 -1.803447

C

-2.843845 1.850121 0.422525

H

-4.47039 5.474589 -0.265666

H

-0.922555 0.889812 0.095963

C

-5.151016 1.564407 -2.667505

C

-4.227561 1.705006 0.387423

H

-5.115308 0.51807

-2.342375

H

-5.857679 0.361819 -0.036116

H

-6.194693 1.892701 -2.612394

H

-2.401658 2.799613 0.720119

H

-4.867703 1.589103 -3.72865

H

-4.873151 2.535494 0.661733

C

-1.026528 2.404222 0.187579

P

1.93466

H

-0.324398 2.056053 -0.579344

C

3.745843 1.787437 -0.263505

H

-0.562473 3.225856 0.744691

H

3.9631

H

-1.139303 1.540569 0.865241

H

4.262887 1.352719 0.59842

C

-4.950816 -2.44751 -2.526099

H

4.132337 1.303628 -1.166729

29

-2.174817 -2.232896

-0.004028

1.457012 -0.117849 2.862845 -0.310943

C

1.324681 2.497614 -1.51867

H

-2.854124 1.399014 0.663136

H

0.230072 2.550492 -1.487988

H

-3.593685 0.996286 -0.89189

H

1.732761 3.516491 -1.480523

H

-4.443156 0.567299 0.625379

H

1.608963 2.032967 -2.468757

C

1.533637 2.592861 1.285242

NiII(PMe3)(Ph)(OPh)

H

1.91385

Ni

-0.397441 -0.711688 -0.66971

H

0.446329 2.636189 1.42067

C

2.452617 -1.023993 0.742168

H

1.967157 2.194366 2.20875

C

2.370108 -0.645782 -0.612242

C

3.524104 -0.124104 -1.222271

TS_Ni(PMe3)(PhOPh)

C

4.703989 0.013611 -0.505494

Ni

-0.613098 -0.761402 -0.670699

C

4.770858 -0.355755 0.837165

C

2.387401 -1.72522 0.048755

C

3.635663 -0.874944 1.454348

C

2.225467 -0.476683 -0.553697

H

1.564805 -1.452727 1.213307

C

3.270566 0.450091 -0.529688

H

3.45771

C

4.47359

0.117936 0.078741

H

5.585214 0.419266 -0.999601

C

4.643686 -1.131401 0.671795

H

5.698472 -0.244649 1.393522

C

3.597367 -2.048968 0.654017

H

3.674249 -1.175725 2.500058

H

1.559496 -2.432385 0.016334

O

1.257436 -0.779256 -1.323073

H

3.11126

1.421962 -0.992326

C

-0.671129 1.070271 -0.21708

H

5.286016 0.841392 0.091787

C

0.004541 1.5731

H

5.588118 -1.388116 1.145643

C

-1.430457 1.923639 -1.01759

H

3.72232

-3.027374 1.113463

C

-0.093619 2.92784

O

1.072415 -0.139473 -1.194744

H

0.632352 0.918721 1.5011

C

0.07248

0.984036 -0.32817

C

-1.516086 3.279544 -0.699998

C

0.404824 1.271739 1.003196

H

-1.948638 1.540967 -1.896892

C

-0.392395 1.998038 -1.180131

C

-0.854513 3.781841 0.416306

C

0.160196 2.549778 1.498164

H

0.438419 3.316957 2.075887

H

0.823905 0.496523 1.642832

H

-2.102374 3.943795 -1.332675

C

-0.625586 3.263834 -0.661506

H

-0.925712 4.83851

H

-0.578999 1.77283

-2.228043

P

-2.314781 -1.176891 0.191686

C

-0.359835 3.550155 0.679461

C

-3.842249 -0.364482 -0.403896

H

0.385037 2.763558 2.541901

H

-4.708617 -0.714325 0.169572

H

-1.011273 4.042757 -1.31718

H

-3.742235 0.719476 -0.290172

H

-0.538642 4.54643

1.075515

H

-3.997588 -0.588849 -1.464043

P

-2.564623 -0.947432 0.151326

C

-2.754984 -2.95793 0.114524

C

-3.832843 -2.098421 -0.520161

H

-1.949327 -3.552996 0.556313

H

-4.016677 -1.868152 -1.574326

H

-3.687576 -3.157078 0.656458

H

-3.468923 -3.128828 -0.456788

H

-2.873894 -3.266332 -0.928803

H

-4.776302 -2.016846 0.034006

C

-2.34893 -0.82949 1.987305

C

-2.612741 -1.360533 1.941718

H

-2.229137 0.247907 2.141759

H

-2.219537 -2.368803 2.104841

H

-3.288285 -1.168495 2.439876

H

-1.977546 -0.653255 2.485933

H

-1.506756 -1.336033 2.47177

H

-3.635237 -1.303494 2.335598

C

-3.46306 0.65324

3.609561 1.117756

0.139475

Ni(COD)(PhOPh) 30

0.166087 -2.268468

0.893503 1.209609

0.664053

Ni

0.704344 -0.051728 -0.154012

C

0.503701 2.445516 1.130771

TS_Ni(COD)(PhOPh)

C

-0.303816 1.640755 0.269584

Ni

-0.751276 -0.099648 -0.3074

C

0.023279 1.581294 -1.129753

C

1.996629 -1.547055 0.39533

C

1.147289 2.336172 -1.583283

C

2.099456 -0.569912 -0.600901

C

1.940364 3.047884 -0.719707

C

3.365892 -0.200842 -1.069044

C

1.609549 3.099972 0.658944

C

4.501768 -0.821867 -0.569088

H

0.189148 2.529508 2.169716

C

4.39838

H

-0.718972 1.258854 -1.859039

C

3.141911 -2.158289 0.895926

H

1.358698 2.34859

-2.651795

H

1.006061 -1.806442 0.770278

H

2.794663 3.606973 -1.093899

H

3.427401 0.572688 -1.830926

H

2.215738 3.693641 1.339555

H

5.480407 -0.531515 -0.945971

O

-1.589752 1.461875 0.785256

H

5.291294 -2.285826 0.805805

C

-2.51145 0.594981 0.286128

H

3.049031 -2.919099 1.668699

C

-3.835928 0.8842

0.624698

O

1.02097

C

-2.226612 -0.548853 -0.45982

C

0.409982 1.376825 -0.126562

C

-4.859669 0.03936

0.222825

C

1.114825 1.758468 1.020723

H

-4.032278 1.780076 1.208336

C

-0.14319 2.333341 -0.99138

C

-3.263686 -1.389328 -0.856844

C

1.134002 3.104831 1.36264

H

-1.196401 -0.794852 -0.72742

H

1.593339 1.008062 1.647469

C

-4.582105 -1.104173 -0.523651

C

-0.134961 3.670362 -0.606722

H

-5.885722 0.278785 0.493284

H

-0.577145 2.016589 -1.940215

H

-3.026192 -2.280175 -1.436146

C

0.498084 4.064155 0.570641

H

-5.385419 -1.764201 -0.840773

H

1.64712

C

0.547413 -1.388241 1.495513

H

-0.596782 4.414593 -1.253261

C

1.748161 -0.732864 1.593436

H

0.522935 5.112547 0.855853

C

3.079852 -1.269079 1.135528

C

-2.240696 0.515233 1.011179

C

3.436042 -0.837817 -0.300321

C

-1.592971 -0.571091 1.562275

C

2.294232 -0.885074 -1.278945

C

-2.086553 -2.000135 1.521922

C

1.262526 -1.789353 -1.306547

C

-1.65659 -2.807998 0.274204

C

1.117997 -3.002669 -0.418624

C

-1.529339 -2.007351 -0.995187

C

0.321577 -2.742926 0.87772

C

-2.41147 -1.062176 -1.429498

H

-0.30174 -0.964893 2.037427

C

-3.68913 -0.688743 -0.726936

H

1.773332 0.189006 2.175596

C

-3.511178 0.522191 0.204103

H

2.379159 -0.196335 -2.12026

H

-1.895827 1.501823 1.328079

H

0.587962 -1.734306 -2.164438

H

-0.773284 -0.353586 2.251061

H

3.865559 -0.90398 1.808522

H

-0.709993 -2.285868 -1.660263

H

3.09717

-2.361599 1.224603

H

-2.232617 -0.611221 -2.408408

H

3.792781 0.201881 -0.274589

H

-1.717733 -2.525241 2.411488

H

4.286012 -1.438516 -0.663302

H

-3.17999 -2.006526 1.612646

H

0.610322 -3.796493 -0.981066

H

-0.683431 -3.276953 0.467181

H

2.110376 -3.404644 -0.182479

H

-2.360856 -3.642399 0.130733

H

-0.75145 -2.830016 0.659242

H

-4.460083 -0.450805 -1.470267

H

0.541363 -3.542481 1.603301

H

-4.06847 -1.55236 -0.168192

31

-1.804151 0.414811

0.038829 -1.13737

3.410322 2.27315

H

-3.491548 1.434792 -0.409727

H

-4.029469 -0.915642 -2.245132

H

-4.390985 0.621169 0.860336

H

-4.37738 -0.921806 -0.530004

H

-2.812791 1.121121 -2.179685

H

-4.242694 1.42054

NiII(COD)(Ph)(OPh)

-1.211357

Ni

-0.792667 -0.030264 -0.159239

C

1.917114 -1.559024 0.837602

IN1

C

1.708496 -1.268694 -0.52319

C

-0.000214 -1.841849 0.000151

C

2.809201 -1.359521 -1.39299

C

-0.713223 -4.078385 -0.270417

C

4.05629

-1.742736 -0.920526

C

0.7123

C

4.251938 -2.030629 0.429027

H

-1.399692 -4.704883 0.311817

C

3.171892 -1.930484 1.302462

H

-0.75939 -4.414494 -1.319414

H

1.06717

-1.479355 1.519472

H

0.758393 -4.414929 1.31923

H

2.646993 -1.124544 -2.443297

H

1.398633 -4.705131 -0.312058

H

4.892085 -1.809328 -1.615354

N

1.069578 -2.659912 0.169201

H

5.232484 -2.324747 0.795567

N

-1.070205 -2.659636 -0.169043

H

3.307529 -2.147347 2.361122

C

2.381294 -2.203569 0.483169

O

0.515385 -0.968947 -1.017102

C

3.323024 -2.116484 -0.54952

C

0.424113 1.391738 0.059639

C

2.704291 -1.8831

C

0.885373 1.797222 1.309441

C

4.630523 -1.763157 -0.222218

C

0.886847 2.029921 -1.089766

C

4.019187 -1.515063 2.09416

C

1.800686 2.846347 1.408243

C

4.980355 -1.476698 1.091553

H

0.563805 1.28536

2.217283

H

5.373211 -1.690269 -1.015909

C

1.790714 3.084606 -0.985886

H

4.284563 -1.259129 3.119637

H

0.559643 1.688553 -2.072022

H

6.00515

C

2.248133 3.495619 0.263526

C

-2.381775 -2.202995 -0.483236

H

2.166599 3.151149 2.387263

C

-3.323808 -2.116098 0.549203

H

2.149131 3.579129 -1.887173

C

-2.704403 -1.882301 -1.807693

H

2.960504 4.313804 0.343054

C

-4.631244 -1.762835 0.221576

C

-2.40249 1.290354 -0.121126

C

-4.01923 -1.514258 -2.094566

C

-2.273971 0.745238 1.138245

C

-4.980706 -1.476163 -1.092244

C

-3.115453 -0.362148 1.729111

H

-5.374163 -1.690095 1.015065

C

-2.515691 -1.75827 1.507336

H

-4.284331 -1.258187 -3.120081

C

-1.915403 -1.961449 0.144697

H

-6.005448 -1.197905 -1.332223

C

-2.364181 -1.474871 -1.039848

C

1.642052 -1.863081 2.862001

C

-3.607986 -0.663337 -1.264891

H

0.882703 -1.108836 2.603028

C

-3.305606 0.842277 -1.237006

H

1.111766 -2.820907 2.946915

H

-1.913918 2.250783 -0.2909

H

2.062532 -1.620026 3.843298

H

-1.661224 1.312376 1.84042

C

2.905677 -2.334071 -1.97138

H

-1.03242 -2.599407 0.103663

H

2.57136

H

-1.775157 -1.729948 -1.921729

H

2.060756 -1.676025 -2.220949

H

-3.210214 -0.190245 2.807747

H

3.730895 -2.116042 -2.657788

H

-4.134665 -0.307577 1.331071

C

-1.641843 -1.862008 -2.861774

H

-1.714232 -1.916058 2.241771

H

-0.882585 -1.107818 -2.602369

H

-3.270274 -2.530823 1.719121

H

-1.111535 -2.819814 -2.946797

32

-4.078602 0.2703

1.807591

-1.198418 1.331279

-3.36317 -2.16088

H

-2.062031 -1.618683 -3.843129

H

-2.062496 1.619519 3.843358

C

-2.906874 -2.333879 1.971153

C

-2.905703 2.33446

H

-2.572547 -3.362992 2.160571

H

-2.57136 3.363579 -2.160533

H

-2.062088 -1.675797 2.221092

H

-2.0608

H

-3.732315 -2.116037 2.65735

H

-3.730932 2.116555 -2.657636

Ni

-0.000025 0.000005 0.000271

C

0.000207 1.841862 0.000305

C

-0.712275 4.078604 0.270628

IN2

C

0.713261 4.078409 -0.270058

C

0.474326

-0.617111

0.084822

H

-1.398582 4.705194 -0.311696

C

1.838026

-2.536459

0.475519

H

-0.758391 4.414847 1.319583

C

0.420054

-3.004516

0.190644

H

0.759457 4.414621 -1.31902

H

2.600586

-3.093348

-0.088535

H

1.399731 4.704834 0.312252

H

2.083966

-2.628213

1.551699

N

1.070214 2.659643 -0.168821

H

0.342008

-3.446868

-0.822669

N

-1.069574 2.65993

0.169395

H

0.057036

-3.753678

0.909218

C

2.381769 2.203005 -0.483082

N

-0.314902

-1.753043

0.294394

C

3.32381

2.115942 0.549335

N

1.766228

-1.143801

0.060444

C

2.704387 1.882522 -1.807591

C

-1.718152

-1.730712

0.085010

C

4.631241 1.762725 0.221643

C

-2.558298

-1.804377

1.204733

C

4.019213 1.514532 -2.094538

C

-2.244966

-1.676128

-1.215507

C

4.980692 1.476256 -1.092226

C

-3.938167

-1.846300

1.009432

H

5.374168 1.689863 1.015113

C

-3.629599

-1.723364

-1.374385

H

4.284297 1.258593 -3.12009

C

-4.473716

-1.814473

-0.273447

H

6.005431 1.198031 -1.332256

H

-4.595291

-1.888750

1.878364

C

-2.381293 2.203563 0.48332

H

-4.045665

-1.666328

-2.380432

C

-3.323035 2.116636 -0.549373

H

-5.552922

-1.843929

-0.414788

C

-2.70427 1.882872 1.807693

C

2.934107

-0.343324

0.059541

C

-4.630528 1.763256 -0.222113

C

3.717438

-0.328981

-1.102831

C

-4.01916 1.514774 2.094213

C

3.310055

0.380806

1.200757

C

-4.980342 1.476579 1.091616

C

4.906552

0.398131

-1.104675

H

-5.373226 1.690491 -1.015807

C

4.503106

1.103060

1.162193

H

-4.284524 1.258678 3.119654

C

5.301353

1.107701

0.024105

H

-6.005136 1.19827

1.331312

H

5.516194

0.418666

-2.008444

C

1.641832 1.862431 -2.861681

H

4.799618

1.675083

2.041643

H

0.882578 1.108183 -2.602429

H

6.229588

1.677066

0.012906

H

1.111513 2.820248 -2.946511

C

-1.340967

-1.468679

-2.387766

H

2.062025 1.619305 -3.843082

H

-0.860150

-0.480504

-2.282401

C

2.906888 2.333492 1.971324

H

-0.523913

-2.201831

-2.428278

H

2.572481 3.362549 2.160899

H

-1.896383

-1.512912

-3.331612

H

2.062166 1.675298 2.221184

C

-1.959338

-1.771974

2.577044

H

3.732361 2.115616 2.657472

H

-1.346450

-2.660075

2.784029

C

-1.642013 1.862644 2.86208

H

-1.293150

-0.902896

2.668330

H

-0.882744 1.108352 2.603008

H

-2.737664

-1.709383

3.346272

H

-1.111632 2.820407 2.947092

C

2.412959

33

-1.971201

1.676433 -2.220883

0.416967

2.395663

H

1.466957

0.913408

2.116616

C

-3.455115

0.326179

1.260823

H

2.133082

-0.591042

2.730899

C

-5.024404

-0.058882

-1.030905

H

2.882852

0.947514

3.231767

C

-4.555201

-0.531004

1.283681

C

3.229005

-1.040103

-2.327676

C

-5.325705

-0.734783

0.144580

H

3.134218

-2.123689

-2.171239

H

-5.629063

-0.211040

-1.925117

H

2.226989

-0.676914

-2.592960

H

-4.801827

-1.045788

2.212095

H

3.904047

-0.876571

-3.175554

H

-6.172618

-1.418237

0.176935

Ni

-0.118446

1.023109

-0.074693

C

1.607592

2.947306

-2.183530

O

-0.729105

2.727633

-0.228956

H

0.939748

2.105776

-2.411141

C

-2.054961

3.077741

-0.153896

H

0.991852

3.857374

-2.219858

C

-2.938031

2.187965

-1.043497

H

2.360610

3.023093

-2.975336

H

-2.877391

1.147149

-0.695291

C

1.189309

1.789499

2.689218

H

-3.994620

2.504064

-1.043865

H

0.302491

2.426621

2.810606

H

-2.558845

2.218325

-2.074816

H

0.819481

0.756763

2.516888

C

-2.565407

2.973278

1.292184

H

1.759478

1.814427

3.625190

H

-1.936630

3.593536

1.945112

C

-2.618470

0.570355

2.475648

H

-3.614258

3.295593

1.399623

H

-1.617428

0.109834

2.348005

H

-2.473564

1.930300

1.626304

H

-2.468547

1.646576

2.646445

C

-2.197948

4.535044

-0.622051

H

-3.094850

0.146822

3.368432

H

-1.839625

4.620068

-1.656389

C

-3.614298

1.551934

-2.353944

H

-3.236125

4.899882

-0.576618

H

-3.956626

2.596214

-2.304259

H

-1.569039

5.180913

0.004784

H

-2.533894

1.556015

-2.540221

H

-4.105329

1.086983

-3.216192

Ni

-0.154844

-0.455636

-0.172308

IN3 C

-0.717485

1.341758

0.029560

C

-0.890737

-2.813099

-1.382802

C

-2.127420

3.261700

0.101042

C

0.259699

-1.958411

-1.334803

C

-0.684380

3.700515

0.335533

C

0.188102

-0.705397

-2.083960

H

-2.545372

3.683842

-0.826388

C

-0.922161

-0.512076

-2.975397

H

-2.799141

3.542582

0.924882

C

-2.003242

-1.349997

-2.965979

H

-0.353281

4.480297

-0.365437

C

-2.004066

-2.491954

-2.113365

H

-0.519225

4.083656

1.356197

H

-0.841956

-3.749426

-0.825442

N

0.058378

2.455777

0.131992

H

1.132491

-0.213608

-2.342833

N

-1.999744

1.806806

0.010332

H

-0.883439

0.321919

-3.682156

C

1.472208

2.457658

0.275757

H

-2.854440

-1.165833

-3.622352

C

2.037580

2.226970

1.538437

H

-2.881194

-3.137115

-2.075690

C

2.254840

2.762321

-0.844356

O

1.472079

-2.706870

-1.294802

C

3.420634

2.372246

1.664913

C

2.653130

-2.113451

-0.990806

C

3.635822

2.872417

-0.681939

C

3.746125

-2.476897

-1.782631

C

4.212439

2.696408

0.569433

C

2.835373

-1.242050

0.089397

H

3.877965

2.207597

2.640948

C

5.014437

-1.981350

-1.502609

H

4.256708

3.096562

-1.548702

H

3.570065

-3.157437

-2.613240

H

5.291085

2.788142

0.687838

C

4.111701

-0.760418

0.356903

C

-3.140507

0.959632

0.049377

H

1.984711

-0.989174

0.729651

C

-3.932083

0.806404

-1.094332

C

5.204932

-1.113506

-0.431508

34

H

5.856107

-2.272449

-2.130432

H

-4.14275300

3.05381400

-1.13932600

H

4.246855

-0.090140

1.203712

H

-5.22543800

1.16818700

-2.34003100

H

6.195352

-0.719432

-0.208153

C

2.64467600

-1.68135700

-1.94465100

O

0.039912

-0.985432

1.759384

H

1.64429100

-1.95441500

-1.55393200

C

-0.142313

-2.185931

2.416059

H

2.47094900

-1.08072500

-2.84777300

C

0.084433

-1.941950

3.918097

H

3.17170300

-2.59700800

-2.24100000

H

-0.061671

-2.850505

4.523017

C

3.56244800

2.56292500

0.60683500

H

1.109030

-1.577378

4.077683

H

3.78572500

3.20800300

-0.25547800

H

-0.606672

-1.167379

4.279960

H

2.49689700

2.67639300

0.84510800

C

-1.568582

-2.729418

2.220486

H

4.13468300

2.93569600

1.46392000

H

-1.803611

-2.774988

1.149354

C

-1.49457300

3.49455200

-0.77898900

H

-1.695577

-3.732150

2.658347

H

-0.63094700

3.16229700

-0.18853200

H

-2.303932

-2.063234

2.690764

H

-1.14928800

4.26693300

-1.48158600

C

0.852453

-3.265718

1.963544

H

-2.20173700

3.97408100

-0.09179300

H

0.739214

-3.476229

0.894098

C

-1.13656100

-0.86005200

-3.31073200

H

1.882158

-2.918515

2.124227

H

-0.21756800

-0.48140600

-3.77803100

H

0.715706

-4.204965

2.521629

H

-0.82635900

-1.55051200

-2.50059100

H

-1.70337000

-1.42504100

-4.06052700

TS1

Ni

0.07716300

-0.50439800

0.13636500

C

0.75701800

0.71134100

-1.02459300

C

-2.92710100

-0.88351500

0.75553400

C

0.83757800

2.27367500

-2.81363700

C

-2.23486000

-0.60171100

1.93053700

C

2.25532800

1.80582000

-2.50094900

C

-2.90925000

-0.19771100

3.08206200

H

0.57352800

2.16539700

-3.87499500

C

-4.29323800

-0.07427400

3.05279100

H

0.68461100

3.32958800

-2.53266300

C

-4.99977900

-0.35279600

1.88420700

H

2.65553500

1.14685900

-3.29156800

C

-4.31260700

-0.75807500

0.74261000

H

2.96310100

2.63537600

-2.36807800

H

-2.35170100

-1.21944800

-0.11023000

N

2.06154000

1.06083900

-1.25857700

H

-2.32970400

0.02782300

3.97419400

N

0.03869000

1.38205900

-1.97911100

H

-4.82409700

0.24259300

3.94929200

C

3.14651700

0.40717800

-0.61256700

H

-6.08395800

-0.25507600

1.86522200

C

3.89367800

1.13100300

0.32492100

H

-4.85510100

-0.97425700

-0.17643100

C

3.43654100

-0.92990600

-0.92159000

O

-0.87020400

-0.74864900

1.97353400

C

4.92764800

0.47823200

0.99568700

C

-0.03480300

0.42285200

1.91613300

C

4.47666000

-1.54881500

-0.22443500

C

-0.62906600

1.72123300

2.06556600

C

5.20891900

-0.85686800

0.73280900

C

1.23052800

0.22232200

2.57047900

H

5.49993900

1.02530300

1.74504000

C

0.06855600

2.74975500

2.67135700

H

4.70434500

-2.59243700

-0.44245200

H

-1.60916700

H

6.00973900

-1.36056100

1.27209500

C

1.88962900

1.27362700

C

-1.37696100

1.32684100

-2.06895800

H

1.69000300

-0.76588400

C

-1.96750500

0.24850300

-2.74767000

C

1.33626300

2.56184200

C

-2.14653100

2.34840700

-1.49371400

H

-0.39905800

3.73671300

2.70717500

C

-3.36061000

0.21761900

-2.83903800

H

2.87453800

1.08748900

3.60653900

C

-3.53566500

2.27425800

-1.59912600

H

1.86404200

3.37849900

3.72520900

C

-4.13978100

1.21740400

-2.26863600

O

-0.26696600

-2.29715300

-0.69171400

H

-3.83325800

-0.61465600

C

-0.10256200

-3.53693000

-0.11462100

-3.36087400 35

1.90954400

1.62872800 3.17261100 2.51133700 3.23707800

C

1.06372400

-3.55004500

0.88649100

H

-3.584899

-2.828949

H

0.85587700

-2.84383800

1.70114100

C

-3.183336

1.959865

1.750812

H

1.22907600

-4.54691800

1.32518000

H

-3.256689

1.459656

2.726931

H

1.99232100

-3.23096900

0.39288300

H

-2.124163

2.185574

1.573479

C

-1.37477400

-3.97966500

0.62789900

H

-3.721555

2.911552

1.814635

H

-1.59348400

-3.28487900

1.44834100

C

0.861172

1.238179

3.485344

H

-2.22930800

-3.96689600

-0.06306400

H

0.445547

0.981621

4.470974

1.04764300

H

1.439099

2.161284

3.606285

-1.22180100

H

0.027778

1.466339

2.811263

-4.99376100

-1.717226

H

-1.28162300

C

0.18423100

H

-0.64046100

-4.55344100

-1.94764300

C

1.358361

-3.298503

1.335144

H

1.10463300

-4.29422300

-1.75646300

H

0.638931

-3.755884

2.030057

H

0.29573500

-5.58994000

-0.83436300

H

0.805166

-3.019956

0.417691

H

2.121452

-4.047546

1.093931

Ni

0.025738

-0.106867

-0.595953

-4.56517300

IN4 C

-0.848983

-0.578724

0.989189

C

3.058381

0.568617

-0.790852

C

-1.140913

-1.373847

3.187276

C

2.264995

0.915373

-1.915673

C

-2.489818

-1.356896

2.482173

C

2.870145

1.766513

-2.874381

H

-0.893543

-2.346005

3.631059

C

4.163608

2.238292

-2.710977

H

-1.076595

-0.608447

3.977828

C

4.923391

1.895148

-1.590988

H

-2.851645

-2.370263

2.248035

C

4.349743

1.053375

-0.638669

H

-3.273120

-0.837487

3.048256

H

2.624469

-0.099722

-0.043845

N

-2.174645

-0.641826

1.243265

H

2.274786

2.042618

-3.743633

N

-0.221812

-1.054306

2.092123

H

4.588387

2.896220

-3.471022

C

-3.212096

-0.163328

0.390460

H

5.937288

2.272481

-1.466844

C

-3.725768

1.116032

0.638454

H

4.918634

0.760039

0.246023

C

-3.702006

-0.982328

-0.634237

O

1.053691

0.472044

-2.103222

C

-4.726124

1.597219

-0.205697

C

-0.214196

1.745235

-0.260052

C

-4.693472

-0.457257

-1.465363

C

0.599775

2.581086

0.511851

C

-5.195731

0.822355

-1.259260

C

-1.261603

2.353680

-0.968415

H

-5.116134

2.601557

-0.042917

C

0.351570

3.951684

0.616514

H

-5.070754

-1.071048

-2.282529

H

1.471521

2.161159

1.016704

H

-5.963375

1.216631

-1.922936

C

-1.516083

3.719781

-0.872505

C

1.187004

-0.991309

2.319820

H

-1.892742

1.741880

-1.617340

C

1.980992

-2.080654

1.932618

C

-0.716991

4.527398

-0.064194

C

1.729219

0.132870

2.959884

H

1.005975

4.573589

1.229415

C

3.360674

-1.981074

2.119247

H

-2.346591

4.155750

-1.430572

C

3.113340

0.191042

3.126502

H

-0.914748

5.595770

0.018964

C

3.925232

-0.850794

2.696091

O

-0.064897

-2.012187

H

3.992770

-2.806980

1.795883

C

0.288517

-2.582819

-2.265478

H

3.551001

1.074037

3.590961

C

-0.404594

-1.874794

-3.437164

H

5.005067

-0.782500

2.815578

H

-0.067632

-0.834114

-3.480841

C

-3.174962

-2.368921

-0.810385

H

-0.188684

-2.366669

-4.398754

H

-2.070283

-2.360675

-0.876123

H

-1.494297

-1.884510

-3.284014

H

-3.456007

-3.006350

0.041024

C

1.806904

36

-2.561962

-1.046020

-2.476662

H

2.307960

-3.061231

-1.634179

C

2.056870

-0.886563

2.502436

H

2.097235

-3.081331

-3.403374

H

1.300942

-0.097487

2.365657

H

2.160581

-1.529303

-2.524077

H

1.503598

-1.813261

2.703194

C

-0.164302

-4.052569

-2.241346

H

2.660688

-0.649443

3.384452

H

-1.253216

-4.123180

-2.117247

C

2.467236

-1.804337

-2.421619

H

0.107656

-4.577893

-3.169322

H

2.077519

-2.830587

-2.413369

H

0.307278

-4.579154

-1.399754

H

1.613563

-1.142707

-2.623596

IN5

H

3.175822

-1.720889

-3.251997

Ni

-0.046140

0.784030

-0.026073

C

-0.038906

-0.984334

0.040701

Na

-2.350802

1.979912

-0.140961

C

0.625592

-3.243974

0.274116

O

-0.330322

2.616681

-0.102867

C

-0.866118

-3.212480

-0.042678

C

0.737943

3.511828

-0.151954

H

1.184420

-3.952440

-0.349582

C

1.601427

3.239334

-1.385658

H

0.811006

-3.506380

1.330907

H

2.428363

3.958276

-1.476962

H

-1.061460

-3.541606

-1.078538

H

2.018986

2.223989

-1.325727

H

-1.464244

-3.839058

0.631234

H

0.983937

3.296936

-2.291600

N

-1.158818

-1.793563

0.136196

C

1.598906

3.377364

1.105811

N

1.012462

-1.861816

0.003016

H

0.972530

3.506316

1.998192

C

-2.454791

-1.226433

0.059792

H

2.042464

2.372704

1.143369

C

-3.086326

-0.848580

1.257158

H

2.408825

4.120389

1.133039

C

-3.064973

-1.007404

-1.187711

C

0.172781

4.930783

-0.230629

C

-4.328103

-0.211365

1.188179

H

0.962384

5.692365

-0.279431

C

-4.308580

-0.369230

-1.219534

H

-0.455882

5.031277

-1.125912

C

-4.937183

0.031607

-0.042085

H

-0.447011

5.135411

0.652919

H

-4.823060

0.086508

2.111839

H

-4.786036

-0.190485

-2.182474

IN5p

H

-5.912753

0.512204

-0.082316

C

-0.02273

0.63482

0.423898

C

2.365207

-1.423370

0.059805

C

0.652742

2.302321

1.965938

C

3.112789

-1.424565

-1.124253

C

-0.84014

2.051987

2.152024

C

2.907377

-0.979481

1.273746

H

1.213921

2.297296

2.908645

C

4.440106

-1.001326

-1.072997

H

0.841424

3.270131

1.468428

C

4.237333

-0.558671

1.285964

H

-1.04473

1.490006

3.081398

C

5.001206

-0.574954

0.125204

H

-1.43281

2.975671

2.17882

H

5.030938

-0.995190

-1.988006

N

-1.14365

1.24955

0.968185

H

4.670602

-0.207563

2.221800

N

1.031579

1.1839

1.105766

H

6.037540

-0.245186

0.152897

C

-2.4233

0.678655

0.740327

C

-2.357766

-1.377290

-2.453944

C

-3.28544

1.309301

-0.17695

H

-1.322726

-1.008815

-2.429642

C

-2.78566

-0.52136

1.384473

H

-2.319447

-2.464065

-2.600736

C

-4.50171

0.689552

-0.48017

H

-2.861139

-0.946822

-3.325689

C

-4.01905

-1.098

1.065981

C

-2.388690

-1.050618

2.564805

C

-4.86798

-0.50646

0.133486

H

-2.035798

-2.082163

2.682290

H

-5.17888

1.154491

-1.19488

H

-1.494651

-0.410730

2.606920

H

-4.31682

-2.02551

1.554444

H

-3.042138

-0.804814

3.408016

H

-5.82904

-0.96346

-0.09553

37

C

2.380768

0.934503

0.723254

H

-0.98624

-2.54683

0.903891

C

3.042668

-0.17631

1.278945

C

2.144485

-0.67428

3.585182

C

2.999908

1.771912

-0.21437

H

3.131192

-0.6027

4.063321

C

4.384776

-0.36471

0.954918

H

1.67224

0.313429

3.643867

C

4.346245

1.545805

-0.50984

H

1.533595

-1.37309

4.17329

C

5.03905

0.502921

0.086002

C

2.86815

-2.56494

2.118706

H

4.927137

-1.21011

1.372933

H

3.82561

-2.62232

2.654702

H

4.852417

2.185167

-1.23236

H

2.180689

-3.26531

2.609862

H

6.089231

0.342598

-0.1495

H

3.030229

-2.91626

1.092168

C

-1.86569

-1.21116

2.370969

C

0.915842

-3.88352

-1.32653

H

-0.93921

-0.62586

2.426436

H

1.222263

-3.35751

-0.41113

C

-2.85079

2.567068

-0.89864

H

-0.01405

-4.4276

-1.10826

H

-2.09766

3.059083

-0.26667

H

1.691539

-4.61549

-1.59229

C

2.22086

2.816458

-0.98602

C

1.973107

-2.10506

-2.72249

H

1.206538

2.873007

-0.5654

H

1.797074

-1.34127

-3.49096

C

2.279699

-1.15996

2.143223

H

2.315495

-1.59025

-1.81173

H

1.270698

-1.22713

1.704113

H

2.770546

-2.7778

-3.07002

Ni

-0.02995

-0.62721

-0.81691

C

0.228022

-3.59013

-3.70943

Na

-2.35764

-1.45746

-1.65851

H

0.979793

-4.30717

-4.0656

O

-0.3389

-1.98382

-2.05615

H

-0.70389

-4.14078

-3.51797

C

0.673499

-2.86283

-2.44021

H

0.038637

-2.86124

-4.50782

C

2.849829

4.203276

-0.89418

H

2.23168

4.943474

-1.41689

H

2.963926

4.526732

0.148182

IN6

H

3.8445

4.226519

-1.35772

C

-1.129259

0.770921

-1.033437

C

2.057827

2.364872

-2.43746

C

-2.577852

1.522172

-2.739898

H

3.031384

2.266019

-2.93538

C

-1.221189

2.191352

-2.928626

H

1.549473

1.391408

-2.47325

H

-2.962145

1.058501

-3.655889

H

1.459771

3.090477

-3.00422

H

-3.339204

2.228419

-2.369294

C

-3.98941

3.550502

-1.14098

H

-0.682918

1.797477

-3.806683

H

-4.71077

3.168603

-1.87574

H

-1.284695

3.281802

-3.029344

H

-4.53735

3.780655

-0.21972

N

-0.538498

1.809667

-1.688707

H

-3.59405

4.489132

-1.54618

N

-2.275797

0.519221

-1.711569

C

-2.16061

2.197056

-2.21352

C

0.711516

2.354524

-1.296454

H

-2.87494

1.702072

-2.89078

C

0.708154

3.415181

-0.370585

H

-1.78785

3.092373

-2.72685

C

1.907493

1.823614

-1.803956

H

-1.31322

1.514665

-2.04077

C

1.937357

3.933207

0.048110

C

-2.48531

-1.25754

3.765854

C

3.117633

2.370449

-1.361354

H

-3.38822

-1.88236

3.784005

C

3.135805

3.417523

-0.446352

H

-1.77462

-1.68376

4.484763

H

1.947081

4.756479

0.761623

H

-2.76875

-0.25788

4.117972

H

4.050891

1.958201

-1.743771

C

-1.46591

-2.60609

1.893302

H

4.084748

3.839030

-0.120241

H

-0.74146

-3.05064

2.589296

C

-3.265607

-0.367307

-1.198045

H

-2.33086

-3.28238

1.8415

C

-3.515109

-1.567571

-1.872103

38

C

-3.941171

-0.019635

-0.018836

H

4.520892

-4.368729

-1.137240

C

-4.444625

-2.451280

-1.322932

H

6.514183

-0.573802

-0.896915

C

-4.857201

-0.932595

0.501271

H

6.526059

-2.970283

-1.573018

C

-5.104650

-2.140840

-0.140922

Na

1.726572

1.362618

1.364102

H

-4.637864

-3.397321

-1.827334

O

-0.384112

1.195340

1.889140

H

-5.382342

-0.684482

1.422857

C

-0.715754

0.917337

3.212911

H

-5.819624

-2.843293

0.281899

C

-1.693593

-0.257414

3.316509

C

1.917478

0.680892

-2.772185

H

-1.929779

-0.499404

4.362741

H

0.966062

0.139148

-2.765794

H

-2.634368

-0.017745

2.805495

H

2.104080

1.031417

-3.795789

H

-1.268851

-1.149387

2.837713

H

2.715789

-0.028995

-2.518716

C

0.543808

0.582508

C

-0.575359

3.894035

0.228341

H

1.050627

-0.295914

3.606628

H

-1.357221

4.035151

-0.527557

H

1.236207

1.442503

4.025214

H

-0.923664

3.123435

0.937465

H

0.321430

0.361894

5.082321

H

-0.431516

4.837030

0.765960

C

-1.358040

2.168521

3.821760

C

-3.675830

1.289088

0.661568

H

-2.269849

2.431552

3.269681

H

-2.641971

1.336997

1.039091

H

-1.621131

2.032716

4.880117

H

-3.809869

2.136358

-0.025471

H

-0.662741

3.017319

3.742762

4.029367

H

-4.361975

1.433166

1.503744

C

-2.787617

-1.901736

-3.139451

TS2

H

-3.225317

-1.391228

-4.008780

C

-0.797662

1.221297

-0.197424

H

-1.733757

-1.598468

-3.084685

C

-0.872403

3.443413

-1.055015

H

-2.829535

-2.977099

-3.343990

C

-2.249700

3.056412

-0.543367

Ni

-0.317669

-0.175199

0.393881

H

-0.502357

4.387701

-0.635546

C

0.968793

-2.418454

1.939258

H

-0.845056

3.522989

-2.153541

C

1.079310

-1.522582

0.827963

H

-2.511830

3.583228

0.388810

C

0.355609

-1.785796

-0.407724

H

-3.048276

3.242541

-1.270277

C

-0.623107

-2.841809

-0.329724

N

-2.094921

1.620534

-0.280896

C

-0.831062

-3.567006

0.810501

N

-0.064104

2.312034

-0.592458

C

0.002250

-3.382533

1.954978

C

-3.239676

0.877256

0.136385

H

1.662746

-2.295894

2.771450

C

-4.150200

0.448934

-0.836692

H

0.830973

-1.599825

-1.376567

C

-3.464239

0.666478

1.504862

H

-1.202413

-3.076844

-1.223077

C

-5.291178

-0.234607

-0.414917

H

-1.600749

-4.336457

0.825602

C

-4.609177

-0.031880

1.883369

H

-0.122422

-4.021607

2.826016

C

-5.517888

-0.480978

0.931641

O

2.335417

-0.818905

0.730706

H

-5.994440

-0.594307

-1.165003

C

3.394279

-1.440525

0.131813

H

-4.790974

-0.210637

2.942410

C

3.393617

-2.785156

-0.240963

H

-6.407562

-1.024158

1.243293

C

4.522069

-0.649783

-0.106495

C

1.350645

2.385526

-0.564931

C

4.525380

-3.319379

-0.850208

C

1.991009

2.670298

0.655776

H

2.518900

-3.401325

-0.051792

C

2.076307

2.233655

-1.757249

C

5.641904

-1.198798

-0.716708

C

3.387601

2.743670

0.667369

H

4.502838

0.400028

0.187599

C

3.470338

2.324340

-1.707286

C

5.650317

-2.539032

-1.094833

C

4.124959

2.572370

-0.504674

39

H

3.894083

2.963304

1.607298

O

1.394085

-0.310053

1.847011

H

4.042719

2.205730

-2.626515

C

1.441493

-0.989266

3.060413

H

5.209830

2.654289

-0.482363

C

0.118684

-0.855993

3.815587

C

-2.510303

1.196466

2.529781

H

-0.699426

-1.262600

3.203916

H

-1.486064

0.860353

2.326971

H

0.134445

-1.391472

4.774802

H

-2.493703

2.295631

2.535424

H

-0.099211

0.201493

4.016521

H

-2.789532

0.863966

3.535123

C

1.734444

-2.476933

2.843717

C

-3.916489

0.712527

-2.292687

H

0.967098

-2.918806

2.196033

H

-4.150129

1.752954

-2.561482

H

2.706382

-2.602245

2.340748

H

-2.873290

0.517175

-2.568573

H

1.771047

-3.035064

3.789788

H

-4.550821

0.065649

-2.907411

C

2.563313

-0.381801

3.913089

C

1.372116

1.973877

-3.055024

H

3.530532

-0.488691

3.393420

H

0.466220

1.371637

-2.907966

H

2.380563

0.689877

4.071016

H

1.062141

2.912397

-3.533971

H

2.663224

-0.865645

4.894609

H

2.026567

1.455599

-3.764872

C

1.202666

2.821333

1.915224

TS2p

H

0.287667

3.405738

1.758197

C

-0.51369

-0.04251

-0.9267

H

0.916098

1.811119

2.250255

C

-0.54339

-0.56873

-3.24317

H

1.799695

3.301670

2.697605

C

-1.81026

0.170787

-2.87892

Ni

-0.012426

-0.353476

0.381500

H

-0.05793

-0.18934

-4.14714

C

2.143315

-1.229549

-1.816904

H

-0.71836

-1.64866

-3.38256

C

1.790938

-2.221238

-0.884154

H

-1.76037

1.223372

-3.2047

C

2.770657

-3.163062

-0.511292

H

-2.72705

-0.27369

-3.28187

C

4.054904

-3.096681

-1.031443

N

-1.78374

0.09838

-1.41006

C

4.404570

-2.105198

-1.953145

N

0.265236

-0.31394

-2.04278

C

3.433674

-1.188749

-2.346804

C

-3.01517

0.178547

-0.67914

H

1.414280

-0.472355

-2.087341

C

-3.61166

-1.01395

-0.21373

H

2.488061

-3.929081

0.206319

C

-3.66937

1.414402

-0.55088

H

4.793174

-3.832811

-0.719433

C

-4.8703

-0.93043

0.378176

H

5.406800

-2.066185

-2.371994

C

-4.93436

1.442834

0.040743

H

3.680013

-0.414484

-3.072619

C

-5.53374

0.282889

0.500214

O

0.617392

-2.311615

-0.255310

H

-5.34082

-1.83328

0.759342

C

-0.779140

-1.724269

-0.784169

H

-5.45335

2.394862

0.140033

C

-1.011078

-1.654422

-2.186630

H

-6.51894

0.321156

0.960174

C

-1.776437

-2.361415

0.011236

C

1.576122

-0.87291

-1.95017

C

-2.208470

-2.116501

-2.716092

C

2.706923

-0.06953

-2.23781

H

-0.273981

-1.217446

-2.855960

C

1.714719

-2.23933

-1.62851

C

-2.968430

-2.784779

-0.544370

C

3.969755

-0.66876

-2.12889

H

-1.574180

-2.510836

1.072638

C

2.9994

-2.77849

-1.51628

C

-3.206894

-2.673385

-1.917803

C

4.120126

-2.00281

-1.75821

H

-2.369560

-2.019199

-3.790569

H

4.861735

-0.09215

-2.36071

H

-3.723379

-3.225782

0.105863

H

3.115662

-3.83152

-1.26113

H

-4.138823

-3.026720

-2.353123

H

5.115201

-2.4373

-1.68541

Na

3.079786

-0.097883

0.517920

C

-3.06379

2.705545

-1.05284

40

H

-1.99874

2.51795

-1.25161

H

2.718288

3.961573

-1.02905

C

-2.93875

-2.36354

-0.37579

H

2.601472

5.131543

0.302465

H

-1.86915

-2.21794

-0.1589

C

1.816499

1.714555

-3.85615

C

0.528729

-3.1757

-1.50225

H

2.147966

1.083105

-4.6922

H

-0.38922

-2.58502

-1.5769

H

0.738799

1.592249

-3.7242

C

2.587077

1.411486

-2.56865

H

1.982273

2.758937

-4.14656

H

2.028558

1.840632

-1.71906

C

3.938235

2.117604

-2.64168

Ni

0.241274

0.4847

0.67993

H

4.530659

2.020309

-1.72101

C

2.256715

-1.41467

2.020883

H

4.550462

1.751348

-3.47786

C

1.922286

-0.26683

2.76295

H

3.783414

3.190381

-2.79975

C

2.904394

0.306554

3.58994

C

-3.73462

3.158793

-2.35146

C

4.184148

-0.22991

3.644882

H

-4.79649

3.379961

-2.17912

C

4.52122

-1.36026

2.894307

H

-3.26249

4.071033

-2.73736

C

3.54161

-1.95105

2.09725

H

-3.68625

2.391649

-3.13379

H

1.526032

-1.8415

1.339068

C

-3.15251

3.820464

-0.01244

H

2.633873

1.192056

4.15983

H

-2.57705

4.695

-0.3394

H

4.929111

0.237996

4.285394

H

-4.18859

4.150482

0.136268

H

5.519877

-1.78556

2.952568

H

-2.76029

3.496972

0.959664

H

3.775106

-2.83651

1.506766

C

0.545327

-4.169

-2.66754

O

0.754939

0.38648

2.686914

H

1.403488

-4.85019

-2.596

C

-0.63309

-0.28096

2.280771

H

-0.36377

-4.78293

-2.66617

C

-0.83804

-1.6259

2.693312

H

0.612344

-3.65873

-3.63644

C

-1.66624

0.65477

2.577916

C

0.449394

-3.91636

-0.17057

C

-2.04127

-2.00072

3.273605

H

-0.35042

-4.66711

-0.21621

H

-0.04924

-2.36674

2.593143

H

1.381088

-4.44335

0.07486

C

-2.8735

0.238954

3.106368

H

0.20227

-3.23773

0.654342

H

-1.49197

1.710628

2.367664

C

-3.10406

-2.89532

-1.80224

C

-3.08486

-1.09593

3.466195

H

-2.6836

-2.23452

-2.56617

H

-2.1649

-3.04052

3.578435

H

-2.62208

-3.8777

-1.90503

H

-3.65956

0.978163

3.259763

H

-4.17114

-3.02587

-2.02842

H

-4.02623

-1.41399

3.907838

C

-3.45589

-3.43524

0.578685

Na

3.38684

0.517274

0.48265

H

-4.45326

-3.78831

0.282101

O

1.755855

1.88517

0.415921

H

-2.78702

-4.30533

0.552603

C

1.547947

3.2378

0.661221

H

-3.50521

-3.07604

1.610092

C

0.237671

3.682171

0.014628

H

-0.59192

3.117344

0.459315

H

0.043276

4.75653

0.1447

IN7

H

0.255467

3.453044

-1.06243

C

0.929454

0.290532

-0.915674

C

1.490352

3.522343

2.166284

C

1.562588

1.246671

-2.958814

H

0.732287

2.891799

2.644928

C

2.695299

0.351031

-2.467631

H

2.460707

3.286406

2.627479

H

1.034572

0.807939

-3.818139

H

1.265145

4.577422

2.377411

H

1.888600

2.254418

-3.238083

C

2.693957

4.063129

0.063592

H

2.980231

-0.412756

-3.199997

H

3.65868

3.712925

0.46329

H

3.600242

0.915428

-2.196527

41

N

2.106227

-0.273915

-1.274388

H

-3.238272

-2.417881

2.984530

N

0.656264

1.284698

-1.800893

H

-5.676126

-2.124935

2.671271

C

2.949293

-1.039385

-0.393780

H

-6.551032

-0.255435

1.278776

C

3.766572

-0.355456

0.523466

H

-4.936760

1.314093

0.209125

C

2.998304

-2.434810

-0.512392

O

-1.392093

-1.026420

1.799543

C

4.582471

-1.106743

1.370524

C

0.458451

0.807444

1.655257

C

3.827960

-3.147599

0.354882

C

0.091196

2.143756

1.821264

C

4.607384

-2.492267

1.298429

C

1.344673

0.245005

2.581668

H

5.200368

-0.583875

2.099089

C

0.624458

2.907717

2.862099

H

3.864624

-4.232845

0.270612

H

-0.618401

H

5.246803

-3.062208

1.969044

C

1.877467

1.003379

C

-0.178295

2.434646

-1.572455

H

1.641760

-0.801581

C

-1.555340

2.384398

-1.832418

C

1.527608

2.345357

3.758824

C

0.424492

3.620347

-1.118639

H

0.326804

3.951060

2.967244

C

-2.330676

3.515878

-1.582138

H

2.575290

0.545452

4.321742

C

-0.382051

4.741088

-0.911278

H

1.946831

2.943316

4.565677

C

-1.750948

4.691667

-1.125217

Na

-1.210631

-3.102611

1.200878

H

-3.403327

3.464275

-1.762216

O

-0.701487

-2.110904

-0.646214

H

0.083481

5.657971

-0.551961

C

-1.448514

-2.576562

-1.728201

H

-2.365908

5.569098

-0.939553

C

-1.346452

-4.113914

-1.779937

C

2.168804

-3.145654

-1.527146

H

-1.805665

-4.568821

-0.885220

H

1.109913

-2.918848

-1.338577

H

-1.880349

-4.528810

-2.645368

H

2.402580

-2.817466

-2.549002

H

-0.301393

-4.441265

-1.833177

H

2.333287

-4.228151

-1.480492

C

-2.941230

-2.245417

-1.580847

C

3.787037

1.138379

0.615715

H

-3.127754

-1.170385

-1.516023

H

4.265741

1.597416

-0.260869

H

-3.529705

-2.651136

-2.415369

H

2.774477

1.544584

0.703844

H

-3.341240

-2.676542

-0.649125

H

4.345460

1.461471

1.499762

C

-0.904610

-2.036215

-3.059684

2.609156

1.136941 3.620564 2.481599

C

1.876293

3.726580

-0.764737

H

0.086542

-2.457091

-3.269993

H

2.512732

3.007198

-1.287319

H

-1.561611

-2.282503

-3.904894

H

2.252388

4.733465

-0.975046

H

-0.794809

-0.949378

-3.009446

H

2.004730

3.543631

0.311713

C

-2.190019

1.139300

-2.348906

IN8

H

-1.895903

0.933178

-3.387194

C

0.777249

1.124013

0.092073

H

-1.883507

0.281249

-1.743943

C

2.231400

2.907742

0.648181

H

-3.282861

1.206265

-2.314657

C

0.875931

3.481075

0.252813

Ni

-0.223161

-0.390950

0.379019

H

2.432078

3.020827

1.725714

C

-3.203071

0.298491

0.942745

H

3.069593

3.359870

0.104146

C

-2.681283

-0.778180

1.694166

H

0.468555

4.184372

0.989745

C

-3.616437

-1.630470

2.326380

H

0.908298

3.996709

-0.721182

C

-4.986633

-1.445274

2.172259

N

0.051300

2.271575

0.160398

C

-5.480367

-0.399076

1.399601

N

2.069651

1.494127

0.297310

C

-4.571065

0.474612

0.801298

C

-1.332133

2.364442

-0.160088

H

-2.503057

0.984146

0.463909

C

-1.742300

2.322676

-1.499185

42

C

-2.247304

2.523412

0.888875

O

-1.890073

-2.351369

-1.274981

C

-3.103539

2.460586

-1.773906

C

-2.873519

-2.159557

-0.331631

C

-3.597801

2.669431

0.573785

C

-3.774660

-3.195945

-0.114751

C

-4.024053

2.640232

-0.748879

C

-3.000366

-0.946732

0.341630

H

-3.438113

2.423948

-2.809545

C

-4.814921

-3.018971

0.792218

H

-4.320465

2.795869

1.379512

H

-3.645525

-4.125170

-0.664151

H

-5.080847

2.749193

-0.981457

C

-4.037814

-0.786806

1.252834

C

3.147538

0.570554

0.410757

H

-2.280699

-0.150252

0.141586

C

3.391086

-0.060809

1.636791

C

-4.946441

-1.817548

1.481797

C

3.938488

0.322077

-0.717880

H

-5.523251

-3.826761

0.962408

C

4.476982

-0.931412

1.725701

H

-4.140580

0.164069

1.774036

C

5.015383

-0.555468

-0.591905

H

-5.758055

-1.682201

2.192920

C

5.290152

-1.171506

0.623829

H

4.678959

-1.427909

2.674120

TS3

H

5.638543

-0.757710

-1.462172

C

-0.551185

-1.345390

0.048767

H

6.136493

-1.849582

0.710567

C

-0.548391

-3.317550

1.335783

C

-1.780568

2.468841

2.311342

C

-1.985878

-2.955610

0.982347

H

-1.266074

1.518087

2.508550

H

-0.287844

-4.355639

1.097976

H

-1.066176

3.267726

2.549225

H

-0.326924

-3.144595

2.401008

H

-2.623455

2.555789

3.004944

H

-2.418109

-3.641663

0.235758

C

-0.754308

2.074518

-2.596174

H

-2.656666

-2.933930

1.848864

H

0.140503

2.703598

-2.503202

N

-1.826993

-1.617776

0.399394

H

-0.403869

1.032225

-2.551698

N

0.204188

-2.376161

0.500424

H

-1.201877

2.253506

-3.578928

C

-2.960303

-0.864537

-0.026128

C

3.597790

0.952426

-2.033246

C

-3.611328

-0.056003

0.912892

H

2.566419

0.704644

-2.318575

C

-3.394143

-0.962688

-1.353657

H

3.663488

2.047935

-2.000498

C

-4.745456

0.642902

0.503599

H

4.271252

0.601442

-2.822068

C

-4.528777

-0.241875

-1.726840

C

2.474470

0.155962

2.801092

C

-5.204173

0.548440

-0.804782

H

2.420521

1.209959

3.103219

H

-5.255261

1.286299

1.219492

H

1.453416

-0.154547

2.538401

H

-4.881360

-0.306933

-2.755279

H

2.801111

-0.423049

3.671012

H

-6.090016

1.101146

-1.110342

Ni

0.208579

-0.597624

-0.274748

C

1.628515

-2.378676

0.437955

C

0.398179

-2.076679

-1.880914

C

2.240608

-3.018417

-0.647858

C

-0.571795

-2.295874

-0.871516

C

2.371155

-1.738628

1.439147

C

-0.133045

-2.619931

0.436591

C

3.633392

-3.024941

-0.710316

C

1.228853

-2.882512

0.663045

C

3.762558

-1.766632

1.340686

C

2.160759

-2.811521

-0.372896

C

4.390094

-2.407856

0.279131

C

1.747331

-2.375086

-1.630167

H

4.124188

-3.515261

-1.549572

H

0.054728

-1.813458

-2.878962

H

4.354293

-1.262741

2.103742

H

-0.861844

-2.767169

1.230106

H

5.476022

-2.417994

0.216867

H

1.549804

-3.156513

1.666748

C

-2.633129

-1.771646

-2.359380

H

3.210683

-3.017103

-0.180393

H

-1.724348

-1.236146

-2.669291

H

2.477964

-2.243622

-2.426585

H

-2.302646

-2.737179

-1.955091

43

H

-3.238649

-1.962254

C

-3.055525

0.100149

H

-3.022030

-0.850567

H

-2.027987

H

-3.251197

H

2.798952

1.981987

-2.729044

H

2.967586

2.676572

-1.100126

2.843391

N

1.988740

0.798752

-1.172884

0.487744

2.249581

N

0.097915

1.872102

-1.024985

-3.655403

0.804512

2.879430

C

2.978365

-0.210902

-0.979134

C

1.694884

-1.017967

2.565888

C

3.944392

-0.035306

0.021962

H

0.845552

-0.419704

2.210294

C

2.938321

-1.355587

-1.786572

H

1.309903

-1.714142

3.323761

C

4.896192

-1.039773

0.193040

H

2.396300

-0.344439

3.069410

C

3.905782

-2.338122

-1.576519

C

1.408987

-3.632441

-1.731941

C

4.879412

-2.181330

-0.598167

H

0.669191

-4.338816

-1.333975

H

5.645728

-0.925656

0.974717

H

0.843936

-2.859343

-2.270102

H

3.888161

-3.235271

-2.192954

H

2.035155

-4.164216

-2.454874

H

5.626133

-2.957493

-0.447038

Ni

0.154630

0.155602

-0.758269

C

-1.287524

2.125124

-0.791391

C

3.079537

1.287706

-0.618253

C

-2.259963

1.411498

-1.506904

C

2.077770

2.196154

-0.966735

C

-1.630315

3.097002

0.162924

C

2.336731

3.567380

-0.938760

C

-3.601613

1.671140

-1.223099

C

3.598784

4.024835

-0.582047

C

-2.982647

3.320974

0.415494

C

4.606996

3.123486

-0.247058

C

-3.962432

2.611408

-0.268716

C

4.341047

1.757266

-0.266056

H

-4.367281

1.106435

-1.752547

H

2.856145

0.220185

-0.634056

H

-3.263252

4.058945

1.165382

H

1.530654

4.251444

-1.195207

H

-5.013394

2.791393

-0.054577

H

3.796861

5.094500

-0.564064

C

1.874703

-1.542957

-2.825450

H

5.594821

3.485229

0.028870

H

0.926631

-1.863499

-2.368058

H

5.122316

1.044581

-0.007728

H

1.667082

-0.615258

-3.373978

O

0.834091

1.782016

-1.350389

H

2.167454

-2.311760

-3.547191

C

-0.371231

1.903369

-0.150326

C

3.940407

1.165234

0.919359

C

0.042324

2.307581

1.129423

H

4.412243

2.037245

0.445918

C

-1.585170

2.375452

-0.678433

H

2.919071

1.443348

1.211234

C

-0.806229

3.095786

1.901631

H

4.496318

0.955859

1.838597

H

1.012390

1.994643

1.512868

C

-0.583401

3.877151

0.901252

C

-2.411181

3.159826

0.111987

H

0.297474

3.265496

1.131512

H

-1.878661

2.090264

-1.687128

H

-0.243693

4.747955

0.323368

C

-2.036927

3.522977

1.408177

H

-0.983185

4.259449

1.846492

H

-0.493638

3.380555

2.905292

C

-1.906570

0.367632

-2.523069

H

-3.367848

3.489929

-0.290702

H

-0.963850

0.583955

-3.040347

H

-2.689208

4.144398

2.016926

H

-1.802676

-0.622370

-2.052039

H

-2.696940

0.282158

-3.275869

2.294653

IN9

Ni

-0.128804

-0.756892

-0.045238

C

0.720570

0.711952

-0.737475

C

-3.181250

-1.274523

0.680618

C

0.916546

2.746962

-1.874097

C

-2.431231

-2.334224

0.133800

C

2.299084

2.107864

-1.761477

C

-3.113953

-3.517011

-0.203303

H

0.523533

2.728411

-2.902273

C

-4.485251

-3.625422

-0.016210

H

0.891749

3.783616

-1.520447

C

-5.218388

-2.568487

0.520004

44

C

-4.551875

-1.396102

0.868839

H

-4.102839

-4.727462

-0.806339

H

-2.661909

-0.354346

0.956445

C

-0.105500

-3.484850

1.263267

H

-2.532588

-4.338115

-0.618140

H

0.189326

-2.438692

1.411999

H

-4.989667

-4.550975

-0.289954

H

-0.597182

-3.841595

2.172183

H

-6.292028

-2.659317

0.667648

H

0.821260

-4.060825

1.129252

H

-5.105878

-0.559806

1.294464

C

-0.621448

-3.729543

-3.731826

O

-1.124915

-2.251377

-0.089403

H

-1.393629

-3.589105

-4.497088

C

0.599674

-0.293282

1.595191

H

0.115913

-2.925701

-3.837483

C

0.067959

0.716379

2.397987

H

-0.118150

-4.678929

-3.964446

C

1.659285

-1.069318

2.070163

C

3.968645

-2.320539

1.297328

C

0.595419

0.949580

3.668503

H

4.079026

-3.279881

0.772274

H

-0.769567

1.317324

2.041830

H

4.572187

-2.374784

2.209095

C

2.180100

-0.831433

3.341209

H

2.910782

-2.240544

1.581308

H

2.077926

-1.865055

1.454584

C

3.039791

0.840239

-2.518250

C

1.656141

0.181868

4.140163

H

2.478832

0.023733

-2.987571

H

0.170437

1.735611

4.291164

H

2.282033

1.536437

-2.131889

H

3.004207

-1.443909

3.705102

H

3.617292

1.366984

-3.285898

H

2.068850

0.367129

5.129580

C

3.032007

-2.787710

-1.888660

H

4.004029

-3.158179

-1.546139

H

3.137740

-2.460735

-2.936819

C

1.900456

-3.764893

-1.705681

IN10 Ni

0.099564

-0.139820

-0.288691

C

-0.079951

0.889894

1.366427

H

1.672589

-4.345517

-2.605098

C

1.227396

-1.649495

-0.849326

H

2.084654

-4.472443

-0.878381

N

0.803237

-2.856494

-1.356631

C

-1.299145

-0.737479

2.882036

N

2.574691

-1.658154

-1.063283

C

-0.440669

-1.349891

3.814893

N

-0.918598

0.546674

2.391912

C

-2.567434

-1.264515

2.609958

N

0.188933

2.216901

1.574964

C

-0.872428

-2.495339

4.476625

C

3.592733

-0.755611

-0.641694

C

-2.960399

-2.424249

3.288358

C

3.917380

0.370772

-1.405140

C

-2.132366

-3.029567

4.221350

C

4.381744

-1.153917

0.452137

H

-0.212389

-2.968073

5.202731

C

5.082293

1.072022

-1.079397

H

-3.947832

-2.837805

3.082294

C

5.533858

-0.429637

0.744988

H

-2.464298

-3.920546

4.750308

C

5.893832

0.669488

-0.028988

C

1.142801

3.021726

0.891194

H

5.348275

1.945428

-1.674498

C

0.715302

4.177358

0.217611

H

6.151869

-0.733530

1.588947

C

2.507689

2.724231

1.028661

H

6.804598

1.220536

0.197688

C

1.674510

4.968539

-0.416761

C

-0.501489

-3.399807

-1.215308

C

3.435175

3.545872

0.389461

C

-1.225548

-3.769842

-2.358196

C

3.023806

4.650564

-0.346404

C

-0.998315

-3.642177

0.073392

H

1.346732

5.851813

-0.964192

C

-2.530816

-4.235396

-2.187839

H

4.494226

3.313291

0.487774

C

-2.306368

-4.105192

0.203714

H

3.759194

5.280277

-0.842847

C

-3.080565

-4.373128

-0.919964

C

2.954739

1.585036

1.889494

H

-3.115769

-4.495575

-3.069347

H

2.589284

0.627118

1.496418

H

-2.705422

-4.272116

1.203511

H

4.046313

1.541076

1.943260

45

H

2.564686

1.681821

2.911992

Ni

-0.185285

-0.006215

-0.260952

C

-0.725393

4.598325

0.193076

C

0.898142

0.781899

H

-0.996023

5.035131

-0.775873

C

-0.280729

-1.828373

-0.717768

H

-1.396408

3.755922

0.382521

N

-1.382847

-2.613795

-0.862978

H

-0.918205

5.371258

0.950572

N

0.764813

-2.566681

-1.172236

C

0.914014

-0.773166

4.088453

N

0.276654

1.289689

2.431217

H

1.517639

-0.725565

3.172065

N

1.961747

1.587537

1.097009

H

0.851265

0.255962

4.468403

C

2.166672

-2.374198

-0.990897

H

1.453663

-1.372199

4.828934

C

2.961882

-1.893856

-2.037193

C

-3.519601

-0.605737

1.660634

C

2.736560

-2.891047

0.185397

H

-3.009673

0.064745

0.963949

C

4.349313

-1.995323

-1.909697

H

-4.068249

-1.359196

1.082204

C

4.123926

-2.965245

0.278515

H

-4.268066

-0.011520

2.203953

C

4.926936

-2.542318

-0.775141

C

-0.497790

1.969201

-2.044835

H

4.977713

-1.624621

-2.719122

C

-1.205103

1.053232

-1.198771

H

4.572787

-3.369143

1.185966

C

-1.417115

-0.272970

-1.708138

H

6.009912

-2.619871

-0.700002

C

-1.139922

-0.538098

-3.075898

C

-2.694213

-2.335949

-0.380562

C

-0.478055

0.369404

-3.865707

C

-3.761312

-2.312310

-1.289801

1.336170

C

-0.114320

1.621376

-3.316062

C

-2.899102

-2.185009

0.998118

H

-0.314367

2.976020

-1.680810

C

-5.039983

-2.050855

-0.796624

H

-2.130288

-0.923338

-1.192832

C

-4.189575

-1.904610

1.448173

H

-1.501794

-1.470956

-3.498213

C

-5.253087

-1.826618

0.556806

H

-0.264086

0.146075

-4.909055

H

-5.872263

-2.006484

-1.498206

H

0.430599

2.342528

-3.924046

H

-4.354306

-1.773378

2.517412

O

-2.150078

1.622519

-0.305980

H

-6.255169

-1.611517

0.921983

C

-3.311884

2.117059

-0.821312

C

-1.776535

-2.373284

1.970407

C

-3.678708

2.052015

-2.166648

H

-1.008766

-1.596234

1.855284

C

-4.169801

2.714693

0.107156

H

-2.144531

-2.339738

3.000504

C

-4.899726

2.592820

-2.561533

H

-1.277657

-3.340781

1.819485

H

-3.022451

1.585401

-2.895708

C

-3.556944

-2.566395

-2.751794

C

-5.383418

3.245619

-0.303511

H

-4.355231

-2.103551

-3.340216

H

-3.855357

2.748539

1.150042

H

-2.605666

-2.153491

-3.107339

C

-5.757495

3.189534

-1.644449

H

-3.574096

-3.642924

-2.976554

H

-5.180309

2.541830

-3.611753

C

1.859758

-3.354303

1.308225

H

-6.042032

3.707071

0.429539

H

1.260893

-4.235025

1.034437

H

-6.707662

3.605926

-1.969663

H

2.456938

-3.620435

2.187759

C

-0.361714

2.750329

2.826476

H

1.146075

-2.568122

1.591344

H

-0.802905

3.741670

2.675557

C

2.376980

-1.251321

-3.255302

H

0.437529

2.847026

3.581336

H

1.301089

-1.427543

-3.351086

C

-1.380525

1.694037

3.184808

H

2.520531

-0.160820

-3.195197

H

-1.400074

1.446435

4.252856

H

2.878872

-1.592018

-4.168238

H

-2.402067

1.973237

2.878272

C

0.349708

-3.838543

-1.784842

H

1.020633

-4.651441

-1.484411

H

0.385782

-3.751864

-2.882240

TS4 46

C

-1.061956

-3.990644

-1.261917

H

-3.174603

0.712597

-0.692929

H

-1.764444

-4.360517

-2.014897

H

-4.582569

0.631088

-2.691742

H

-1.120789

-4.655717

-0.384330

H

-3.581676

0.489435

-4.976544

C

-0.734426

0.662991

3.229842

H

-1.092032

0.382017

-5.190696

C

-0.325282

-0.213377

4.250113

O

-0.593342

1.811648

-0.906288

C

-2.083759

1.002425

3.063262

C

-1.007509

3.085192

-1.050198

C

-1.286304

-0.725830

5.119669

C

-1.628489

3.553279

-2.216351

C

-3.017267

0.458346

3.949423

C

-0.737457

3.989559

-0.014263

C

-2.626775

-0.386980

4.977549

C

-1.968997

4.897611

-2.318148

H

-0.972835

-1.402969

5.912923

H

-1.833765

2.872945

-3.036974

H

-4.068260

0.713379

3.818412

C

-1.079720

5.330867

-0.135542

H

-3.367646

-0.790801

5.664368

H

-0.253334

3.614795

0.884413

C

3.118942

1.309662

0.295223

C

-1.702906

5.795914

-1.289039

C

3.299059

1.920197

-0.954484

H

-2.449696

5.247115

-3.230032

C

4.151214

0.564645

0.893649

H

-0.856764

6.015811

0.680878

C

4.525012

1.743875

-1.604202

H

-1.974824

6.844159

-1.386061

C

5.367084

0.441825

0.225694

C

2.061648

2.739997

2.013228

C

5.556172

1.025457

-1.019331

H

1.952704

3.676189

1.447178

H

4.669393

2.213893

-2.576332

H

3.045703

2.758096

2.499874

H

6.168506

-0.127916

0.694465

C

0.913367

2.498975

2.984865

H

6.510490

0.922030

-1.532119

H

1.249579

2.318452

4.016255

C

3.956989

-0.106884

2.217607

H

0.190322

3.325730

3.016338

H

3.241609

-0.935078

2.123812

H

4.901083

-0.521255

2.586974

IN11

H

3.561243

0.570712

2.985213

Ni

-0.365559

0.353792

-0.171674

C

2.244214

2.757086

-1.603258

C

0.953200

-0.332286

1.306509

H

2.669363

3.342388

-2.424720

C

-0.469098

-0.790629

-1.665556

H

1.428684

2.140806

-2.001156

N

-1.591537

-1.335304

-2.200750

H

1.769725

3.450987

-0.899836

N

0.538715

-1.031595

-2.545272

C

1.104839

-0.636959

4.383206

N

0.491613

-0.789564

2.496818

H

1.428233

-1.205174

3.500514

N

2.088871

0.360315

1.573186

H

1.792762

0.213510

4.474077

C

1.948850

-1.127272

-2.310697

H

1.242770

-1.272433

5.263423

C

2.815360

-0.138125

-2.793049

C

-2.535606

1.916124

1.970482

C

2.436300

-2.334994

-1.785394

H

-1.995607

1.723329

1.037952

C

4.186481

-0.389812

-2.759541

H

-3.607287

1.789771

1.781620

C

3.814985

-2.540485

-1.754795

H

-2.368970

2.971839

2.224642

C

4.685656

-1.580096

-2.251045

C

-0.735993

0.517803

-3.089113

H

4.867942

0.371204

-3.135388

C

-1.288409

0.624684

-1.779343

H

4.200829

-3.475317

-1.348950

C

-2.708330

0.644166

-1.676128

H

5.759412

-1.755992

-2.234360

C

-3.498485

0.605665

-2.813283

C

-2.891320

-1.390494

-1.610468

C

-2.947010

0.521610

-4.094548

C

-3.956587

-0.710935

-2.214808

C

-1.554657

0.458995

-4.206305

C

-3.075735

-2.185439

-0.471516

H

0.345938

0.531688

-3.203922

C

-5.204394

-0.766413

-1.590782

47

C

-4.330741

-2.196392

0.134298

H

6.469021

1.932485

-0.960845

C

-5.387753

-1.478807

-0.414365

C

4.305347

-1.401289

1.453936

H

-6.033928

-0.217759

-2.035054

H

3.562020

-2.059520

0.985883

H

-4.473785

-2.793397

1.034003

H

5.280660

-1.892935

1.370506

H

-6.363474

-1.493262

0.066423

H

4.054083

-1.336485

2.521124

C

-1.968647

-3.049377

0.039428

C

2.044231

2.913454

0.065011

H

-1.113534

-2.451678

0.375334

H

2.220865

3.766898

-0.598861

H

-2.300575

-3.655412

0.887174

H

1.129130

2.399765

-0.248816

H

-1.605819

-3.732585

-0.740950

H

1.824921

3.311097

1.064388

C

-3.798162

0.049375

-3.494961

C

1.415265

-3.492368

2.386979

H

-4.470165

0.913414

-3.514227

H

1.727837

-2.929293

1.501138

H

-2.778608

0.428774

-3.622127

H

2.135564

-3.259263

3.183602

H

-4.048227

-0.578649

-4.361983

H

1.510964

-4.561055

2.167023

C

1.504166

-3.401885

-1.300337

C

-2.294417

-0.119664

3.156265

H

0.923965

-3.849673

-2.120190

H

-1.893324

0.475448

2.328471

H

2.060373

-4.212697

-0.817120

H

-3.389303

-0.115294

3.119439

H

0.780373

-3.006118

-0.578217

H

-1.996637

0.396805

4.080166

C

2.304550

1.166065

-3.317980

C

-1.139997

2.148081

-2.333209

H

1.460182

1.036797

-4.004927

C

-1.538937

1.455728

-1.187273

H

1.956797

1.801893

-2.491260

C

-2.809272

1.724305

-0.666479

H

3.095331

1.712207

-3.842226

C

-3.636165

2.678604

-1.251633

C

0.037615

-1.598294

-3.812520

C

-3.209493

3.392783

-2.370275

H

0.714776

-2.373547

-4.185046

C

-1.958375

3.121379

-2.912789

H

-0.027864

-0.800660

-4.569358

H

-0.164262

1.952462

-2.776613

C

-1.329213

-2.112363

-3.416472

H

-3.156966

1.194191

0.221632

H

-2.096539

-1.924375

-4.173685

H

-4.617988

2.873841

-0.821728

H

-1.335380

-3.189808

-3.184587

H

-3.849955

4.151972

-2.814975

C

-0.459008

-1.828241

2.763866

H

-1.613889

3.665796

-3.791349

C

0.010351

-3.155230

2.783220

O

-0.505184

1.600369

1.282461

C

-1.776312

-1.521050

3.137698

C

-0.728060

2.841140

1.649186

C

-0.855794

-4.172231

3.180222

C

-0.927649

3.939942

0.782619

C

-2.613375

-2.573414

3.523592

C

-0.721463

3.124451

3.037258

C

-2.161774

-3.884517

3.557194

C

-1.107171

5.222228

1.286286

H

-0.493670

-5.199291

3.192494

H

-0.925807

3.777271

-0.291419

H

-3.637941

-2.340219

3.811688

C

-0.905675

4.410057

3.526095

H

-2.828902

-4.684688

3.870831

H

-0.564381

2.286890

3.718619

C

3.186496

0.756422

0.737445

C

-1.101519

5.479197

2.655315

C

3.217978

1.993937

0.077375

H

-1.253907

6.042132

0.583603

C

4.329397

-0.064907

0.778307

H

-0.892314

4.578209

4.602693

C

4.405844

2.381182

-0.551057

H

-1.243658

6.488598

3.034264

C

5.502891

0.376863

0.170540

C

2.199820

0.695868

3.004164

C

5.547254

1.596791

-0.489800

H

1.830490

1.722754

3.148906

H

4.427505

3.339899

-1.068401

H

3.239120

0.637128

3.345771

H

6.387527

-0.257953

0.211757

C

1.284548

-0.327550

3.646363

48

H

1.827502

-1.171029

4.102438

H

1.983117

-2.579632

1.437708

H

0.624229

0.104124

4.408367

H

1.518238

-2.596519

-0.267376

H

3.038746

-3.363734

0.251321

Ni

0.000023

-0.000202

-1.749248

IN13 C

-0.000002

-0.000017

0.024243

H

-0.089138

1.532132

-1.708958

C

0.763595

0.060339

H

0.089168

-1.532528

-1.708543

C

-0.763610

-0.059979

H

1.258163

-0.754510

2.779747

IN1p

H

1.114506

1.009667

2.665633

C

-0.428576

-1.778141

-0.180691

H

-1.114524

-1.009232

2.665798

C

-0.131064

-4.124458

0.048774

H

-1.258181

0.754963

2.779610

C

-1.474637

-3.862351

-0.605817

N

-1.092070

0.003694

0.809067

H

0.495800

-4.835542

-0.503553

N

1.092064

-0.003577

0.809076

H

-0.234188

-4.499894

1.080479

C

-2.440381

-0.006708

0.343021

H

-1.479190

-4.137520

-1.673803

C

-3.097112

1.218323

0.174782

H

-2.307440

-4.385526

-0.122133

C

-3.063903

-1.235321

0.092789

N

-1.609052

-2.406337

-0.454265

C

-4.424132

1.193785

-0.252100

N

0.465899

-2.783287

0.040283

C

-4.391983

-1.215882

-0.332298

C

-2.816235

-1.810434

-0.929639

2.235512 2.235517

C

-5.067113

-0.012853

-0.501622

C

-3.856252

-1.507482

-0.025462

H

-4.950956

2.136180

-0.393704

C

-2.974485

-1.667106

-2.318530

H

-4.894647

-2.160134

-0.536154

C

-5.070251

-1.082317

-0.571554

H

-6.102908

-0.015771

-0.833879

C

-4.211466

-1.248837

-2.810910

C

2.440375

0.006782

0.343032

C

-5.256032

-0.971337

-1.944513

C

3.097105

-1.218267

0.174934

H

-5.898351

-0.831037

0.084209

C

3.063898

1.235367

0.092658

H

-4.349601

-1.127936

-3.884770

C

4.424122

-1.193782

-0.251958

H

-6.219286

-0.648832

-2.334605

C

4.391975

1.215877

-0.332433

C

1.858441

-2.643485

0.305375

C

5.067102

0.012828

-0.501624

C

2.741162

-2.434108

-0.772735

H

4.950944

-2.136193

-0.393459

C

2.325375

-2.841984

1.613293

H

4.894640

2.160106

-0.536394

C

4.109330

-2.510617

-0.518902

H

6.102896

0.015706

-0.833887

C

3.703644

-2.933776

1.815010

C

-2.311454

-2.521831

0.244702

C

4.587834

-2.794071

0.755561

H

-1.456785

-2.550701

-0.446299

H

4.816548

-2.349213

-1.329771

H

-1.909820

-2.649247

1.258810

H

4.088088

-3.103504

2.820969

H

-2.957857

-3.379294

0.033433

H

5.659886

-2.877665

0.926345

C

-2.375583

2.508762

0.414124

C

-1.821882

-1.878245

-3.276927

H

-1.983182

2.579861

1.437425

H

-0.984571

-2.311058

-2.714593

H

-1.518239

2.596537

-0.267646

C

-3.653923

-1.539424

1.484735

0.250902

H

-3.038773

H

-2.869819

C

2.311459

2.521898

3.363798

0.244441

C

1.382735

-2.918032

2.795244

H

1.456818

2.550719

-0.446597

H

0.356396

-2.798645

2.417668

H

1.909784

2.649399

1.258522

C

2.212698

-2.135633

-2.160549

H

2.957881

3.379337

0.033132

H

1.302070

-1.530925

-2.019799

C

2.375560

-2.508670

0.414413

Ni

-0.003708

0.021933

-0.021920

49

-0.787703

1.684135

C

0.425867

1.787033

0.369345

H

-2.765653

4.883904

-1.596007

C

1.472531

3.894620

0.649038

H

-1.135522

4.661586

-0.936852

C

0.123693

3.932738

1.344068

H

-1.432123

4.394586

-2.661923

H

2.303092

4.228744

1.281733

C

-3.135271

2.297059

-2.497671

H

1.482516

4.502401

-0.271150

H

-4.039886

2.915615

-2.576910

H

0.218799

3.947384

2.442998

H

-2.629637

2.344783

-3.470762

H

-0.497328

4.788808

1.054222

H

-3.440040

1.257229

-2.325874

N

-0.471614

2.671075

0.889488

C

-1.339920

-0.528924

-3.802903

N

1.605687

2.467952

0.318633

H

-0.453477

-0.650603

-4.440909

C

-1.859929

2.427803

1.086488

H

-2.117705

-0.033646

-4.400673

C

-2.736198

2.570299

-0.007412

H

-1.075990

0.130770

-2.963652

C

-2.323795

2.135273

2.376829

C

-2.159206

-2.832851

-4.418011

C

-4.104043

2.470529

0.239431

H

-2.533447

-3.794914

-4.046169

C

-3.703447

2.075694

2.580851

H

-2.924554

-2.416252

-5.085911

C

-4.586006

2.261596

1.526685

H

-1.267405

-3.026833

-5.027229

H

-4.808417

2.557172

-0.585107

C

3.173187

-1.309326

-3.005707

H

-4.091407

1.853404

3.574873

H

4.056798

-1.888337

-3.308900

H

-5.659853

2.216035

1.701861

H

2.671970

-0.983583

-3.926257

C

2.807088

2.061247

-0.334491

H

3.516004

-0.413562

-2.473068

C

3.841018

1.460422

0.412799

C

1.843211

-3.417538

-2.907550

C

2.967053

2.399363

-1.688859

H

2.736849

-4.036715

-3.067920

C

5.061846

1.258786

-0.236004

H

1.111234

-4.026204

-2.363939

C

4.207717

2.178035

-2.288257

H

1.415930

-3.183390

-3.892344

C

5.252562

1.629533

-1.562125

C

-4.902291

-1.143345

2.266050

H

5.889750

0.803410

0.299738

H

-5.696571

-1.894085

2.146577

H

4.350351

2.430318

-3.338464

H

-4.664663

-1.085070

3.335249

H

6.220505

1.470044

-2.032997

H

-5.296875

-0.169406

1.965659

C

-1.370403

1.796990

3.503888

C

-3.164994

-2.873482

2.055070

H

-0.348466

2.018381

3.165430

H

-3.826529

-3.697470

1.752599

C

-2.198055

2.795820

-1.406245

H

-2.142542

-3.110844

1.752836

H

-1.270332

2.204481

-1.478108

H

-3.178775

-2.828696

3.151336

C

1.816537

2.924712

-2.520927

C

-1.640941

2.610830

4.765436

H

0.969672

3.120223

-1.850408

H

-0.887980

2.394805

5.532936

C

3.620506

0.974487

1.838882

H

-1.621963

3.688681

4.561109

H

2.795537

0.241512

1.769139

H

-2.622098

2.373567

5.196735

C

2.149865

4.226099

-3.244276

C

-1.406839

0.295219

3.788112

H

1.260812

4.615173

-3.756569

H

-2.415380

-0.033754

4.077329

H

2.507876

4.996591

-2.550035

H

-1.096386

-0.269551

2.894819

H

2.927203

4.080845

-4.005834

H

-0.723458

C

1.352501

1.847588

-3.498215

C

3.193052

2.058722

2.832838

H

2.140239

1.599500

-4.223216

H

3.893854

2.905481

2.815669

H

1.085519

0.931821

-2.952659

H

2.184615

2.432864

2.640667

H

0.470782

2.185051

-4.061060

H

3.200745

1.648008

3.850480

C

-1.859559

4.265275

-1.657875

C

4.838016

0.269725

2.424580

50

0.044361

4.609673

H

5.660602

0.979566

2.592353

C

2.023978

-2.208630

-1.416025

H

4.578308

-0.169283

3.395651

H

1.190731

-1.561814

-1.722464

H

5.200252

-0.540788

1.786932

C

3.339694

2.212949

0.682405

C

1.631869

-1.760526

3.761323

H

2.717642

2.616238

-0.131435

H

0.954163

-1.827631

4.622183

Ni

-0.150453

-0.538195

1.093962

H

2.660984

-1.772305

4.145960

O

-0.674289

-1.558328

2.513829

H

1.460122

-0.794549

3.266160

C

-1.937287

-2.084687

2.636449

C

1.484255

-4.259951

3.517386

C

-3.035579

-1.061400

2.302300

H

1.316958

-5.102345

2.834442

H

-2.911990

-0.707193

1.268906

H

2.478432

-4.394017

3.963998

H

-4.050165

-1.477032

2.422046

H

0.747654

-4.324497

4.327568

H

-2.934912

-0.188496

2.962398

C

-2.097142

-3.295105

1.701058

H

-1.344792

-4.055494

1.952588

IN2p C

0.334514

0.337136

-0.342959

H

-3.097613

-3.755516

1.757094

C

1.546389

1.122574

-2.244936

H

-1.905756

-2.968331

0.669216

C

0.138717

1.690430

-2.303317

C

-2.137405

-2.557528

4.084608

H

2.327551

1.872768

-2.436367

H

-2.031595

-1.702720

4.765313

H

1.678316

0.300739

-2.977008

H

-3.123838

-3.019198

4.248452

H

0.131045

2.763002

-2.026070

H

-1.359335

-3.288890

4.339382

H

-0.327490

1.600687

-3.294953

C

-1.619983

4.583032

-0.094958

N

-0.531925

0.863205

-1.310552

H

-1.569299

4.712572

-1.184263

N

1.596458

0.630508

-0.875322

H

-2.601905

4.948850

0.235815

C

-1.916077

1.037941

-1.045141

H

-0.861779

5.231763

0.362517

C

-2.816898

0.052996

-1.494154

C

-1.468825

2.946440

1.825626

C

-2.365200

2.182252

-0.368038

H

-0.755234

3.614058

2.328141

C

-4.182557

0.290748

-1.348186

H

-2.474544

3.170890

2.208061

C

-3.741518

2.379078

-0.238389

H

-1.212506

1.907984

2.083531

C

-4.644818

1.456451

-0.746084

C

4.542445

3.131514

0.857599

H

-4.898716

-0.455773

-1.687152

H

5.129936

2.864504

1.746965

H

-4.109220

3.260368

0.287923

H

5.214429

3.103633

-0.009716

H

-5.715341

1.626271

-0.641432

H

4.208200

4.167014

0.999219

C

2.780952

0.006630

-0.406429

C

2.475266

2.204415

1.944948

C

3.702676

0.791179

0.310395

H

1.594412

1.555592

1.820686

C

3.032711

-1.346137

-0.686395

H

3.056684

1.820942

2.795575

C

4.892226

0.200949

0.733846

H

2.135466

3.220374

2.192152

C

4.235115

-1.899524

-0.240810

C

2.618622

-2.843617

-2.670583

C

5.160013

-1.135218

0.456499

H

3.046798

-2.090239

-3.345226

H

5.617406

0.787319

1.296368

H

3.416422

-3.557254

-2.422574

H

4.445291

-2.951054

-0.438838

H

1.845910

-3.396055

-3.221281

H

6.092489

-1.583896

0.796012

C

1.431844

-3.262946

-0.482678

C

-1.396447

3.129096

0.309872

H

2.200708

-3.971437

-0.141938

H

-0.376614

2.841677

0.018878

H

0.971547

-2.777547

0.391573

C

-2.280600

-1.257896

-2.031759

H

0.649169

-3.834559

-1.002772

H

-1.403494

-1.491991

-1.403891

C

-1.815998

-1.148292

-3.482306

51

H

-2.655829

-0.878553

-4.139635

Ni

0.02488500

0.88408500

-0.36256400

H

-1.031968

-0.392515

-3.601349

C

0.43057000

3.13680500

-2.11173000

H

-1.410386

-2.108217

-3.831115

C

-0.51863600

2.10159300

-1.81891700

C

-3.266900

-2.410974

-1.893102

C

-0.22002700

0.74914200

-2.28654500

H

-4.121505

-2.304593

-2.577734

C

0.96078400

0.56874000

-3.08949000

H

-2.768267

-3.357431

-2.138994

C

1.84995700

1.58489100

-3.30364400

H

-3.652365

-2.494483

-0.869191

C

1.59429600

2.88485500

-2.77822000

H

0.17301700

4.15088700

-1.80551900

H

-1.06260100

0.08271900

-2.49088400

IN3p C

0.53630000

-0.87557600

0.12969000

H

1.12011700

-0.40261700

-3.56792500

C

1.80659700

-2.88591100

0.25890200

H

2.72337500

1.43645400

-3.93695100

C

0.38273300

-3.19036700

0.67321900

H

2.30943300

3.68819500

-2.94958400

H

2.03221200

-3.34412300

-0.71406900

O

-1.84610000

2.61410100

-1.94011500

H

2.56194600

-3.23215600

0.97770000

C

-2.92447100

2.00005500

-1.39836000

H

-0.04764000

-4.04489600

0.13494200

C

-4.07681500

1.97755100

-2.19101100

H

0.28546700

-3.39644200

1.75334800

C

-2.96162200

1.48176100

-0.09874700

N

-0.30445700

-1.94429400

0.32553600

C

-5.26073800

1.43976400

-1.69653200

N

1.79799700

-1.41978500

0.17046400

H

-4.01356900

2.39371600

-3.19452700

C

-1.70494000

-1.91427100

0.60089400

C

-4.15498400

0.95367100

0.37868800

C

-2.13976600

-1.73710200

1.92746300

H

-2.06753800

1.53178300

0.53068900

C

-2.61075500

-2.24396500

-0.42240100

C

-5.30528200

0.91822400

-0.40744400

C

-3.49172400

-1.93457500

2.21326600

H

-6.14914800

1.42529100

-2.32710600

C

-3.95348000

-2.42532100

-0.08987800

H

-4.17816600

0.55299600

1.39157000

C

-4.39185900

-2.28884500

1.21882900

H

-6.22524700

0.48597500

-0.01536900

H

-3.84116300

-1.80233800

3.23738000

O

-0.14790100

1.81459800

1.38845300

H

-4.66863400

-2.67074700

-0.87406300

C

0.05740500

3.14602300

1.69037400

H

-5.44387000

-2.43509900

1.45938000

C

0.00953800

3.31108500

3.22040300

C

3.02116100

0.18229300

H

0.23271200

4.34121400

3.53865400

C

3.92847400

-0.83233100

-0.88602600

H

-0.99058600

3.04774500

3.59214800

C

3.34759800

0.11136900

1.30932800

H

0.73032600

2.63253800

3.69428700

C

5.13749500

-0.13603600

-0.84524100

C

1.42781500

3.62834700

1.19131200

C

4.55841200

0.80631200

1.28028700

H

1.48749800

3.54270800

0.10064300

C

5.44443800

0.69365800

0.21769600

H

1.63754900

4.67131400

1.47800100

H

5.84132200

-0.24012900

-1.66955300

H

2.21952000

2.98872600

1.60279500

H

4.82764400

1.44730900

2.11475300

C

-1.03786800

4.05786600

1.11194500

H

6.38085800

1.24871800

0.22905700

H

-1.10351700

3.95867600

0.02334200

C

-2.16194100

-2.43225900

-1.85476800

H

-2.01382000

3.77054900

1.52855700

H

-1.13623700

-2.04303100

-1.93088000

H

-0.86057300

5.11645300

1.35821300

C

-1.19672600

-1.35735700

3.04636800

C

2.37950900

-1.19301600

3.23192500

H

-0.18556600

-1.29100400

2.62845300

H

1.92722800

-1.96804400

2.60868100

C

2.46482400

0.17565800

2.54717400

H

3.38430800

-1.53627500

3.52118900

H

1.45976200

0.52609200

2.23590000

H

1.77772200

-1.11896600

4.14843700

C

3.67498400

-1.76739600

-2.05308700

C

2.96779200

1.15105400

3.60847100

H

2.59208300

-1.94843600

-2.10667800

H

2.25242900

1.17472100

4.43998900

-0.68308500

52

H

3.93828000

0.83592700

4.02140700

H

4.759910

2.536144

-0.641989

H

3.06647900

2.17719600

3.23863400

H

6.301416

0.728416

-1.283086

C

-1.18489900

-2.41172100

4.15284400

C

-1.704272

0.064626

1.921914

H

-0.96452400

-3.41558600

3.76450200

C

-2.018649

1.433048

2.054059

H

-0.42722000

-2.16531400

4.90809400

C

-2.720233

-0.911632

1.945039

H

-2.15414800

-2.46396100

4.66788500

C

-3.362696

1.803196

2.111852

C

-1.52273300

0.02939200

3.59412500

C

-4.049148

-0.492056

2.018319

H

-1.35488500

0.78887600

2.81383100

C

-4.373563

0.854241

2.083353

H

-2.55542200

0.08021400

3.97000300

H

-3.615140

2.859580

2.195845

H

-0.84953500

0.27010300

4.43074300

H

-4.842497

-1.238329

2.008065

C

-2.13924000

-3.91325600

-2.23315800

H

-5.416928

1.163769

2.121231

H

-1.48862300

-4.49679400

-1.56982700

C

2.465230

2.396383

0.787006

H

-3.14699900

-4.34734000

-2.16938700

H

1.419901

2.203660

0.496243

H

-1.78208400

-4.04742600

-3.26254500

C

3.643749

-2.596693

0.590060

C

-3.03733600

-1.65152300

-2.83277800

H

2.555757

-2.751555

0.655581

H

-2.59679000

-1.67417700

-3.83805700

C

-2.417160

-2.394366

1.961400

H

-4.04530600

-2.08283600

-2.90709000

H

-1.381833

-2.524874

1.614094

H

-3.14738200

-0.60306000

-2.52915100

C

-0.962209

2.498279

2.249974

C

4.41360900

-3.09397200

-1.84588700

H

0.011925

2.048444

2.029344

H

4.18409100

-3.80231400

-2.65337400

Ni

-0.055490

0.418083

-0.857032

H

5.49799700

-2.91745700

-1.85548400

C

-3.111992

0.406077

-1.586658

H

4.17374700

-3.57274900

-0.89028000

C

-2.423551

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-2.252357

C

4.09572600

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C

-3.103802

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-2.716570

H

5.18832900

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-3.50011000

C

-4.473853

-1.852847

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H

3.72553200

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C

-5.170631

-0.843931

-1.842327

H

3.69319300

-0.18013700

-3.53068600

C

-4.484657

0.282917

-1.394660

H

-2.540329

1.277877

-1.259106

H

-2.540988

-2.514529

-3.231419

TS1p C

0.502782

-0.115918

0.781464

H

-5.001555

-2.734872

-2.866003

C

0.384343

-0.589082

3.102730

H

-6.243930

-0.933924

-1.682455

C

1.758386

-0.976502

2.593707

H

-5.020868

1.078604

-0.879528

H

0.403110

0.324682

3.723236

O

-1.087577

-0.477117

-2.498407

H

-0.083698

-1.386835

3.692693

C

-0.110804

-1.351860

-1.734957

H

2.579427

-0.571459

3.201089

C

-0.616461

-2.506019

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H

1.863108

-2.070792

2.558044

C

1.077445

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-2.514875

N

1.768076

-0.403373

1.243877

C

0.044888

-3.718012

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N

-0.336763

-0.349598

1.854657

H

-1.523020

C

2.986529

-0.108045

0.557307

C

1.697886

C

3.884301

-1.144329

0.224830

H

1.468011

-0.710069

-3.088393

C

3.314428

1.243018

0.282366

C

1.208386

-3.895782

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C

5.076260

-0.814921

-0.424674

H

-0.372098

-4.555689

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C

4.503304

1.508849

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H

2.590878

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C

5.378423

0.493741

-0.755662

H

1.706545

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-1.922003

H

5.770775

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O

-0.457433

2.278170

-1.340663

-0.690875 53

-2.401981 -2.782450

-0.472047 -2.562286

C

-0.111303

2.926599

-2.503173

H

3.898747

-3.299765

-1.458340

C

-1.196489

2.742337

-3.577994

H

-0.961962

3.286422

-4.506849

IN4p

H

-1.306131

1.676589

-3.811973

C

0.66211900

0.14087400

-0.79947300

H

-2.159248

3.108796

-3.195209

C

1.08355300

1.26627000

-2.83301700

C

0.025253

4.432179

-2.218960

C

2.28388100

0.40767000

-2.47999000

H

0.783048

4.600067

-1.442015

H

0.68121500

1.05735600

-3.83133800

H

0.303495

5.011445

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H

1.31349600

2.33870000

-2.77853100

H

-0.930695

4.819064

-1.839219

H

2.37846600

-0.45672500

-3.14942200

C

1.214573

2.404868

-3.076812

H

3.23670100

0.94693400

-2.50209400

H

1.555632

2.985621

-3.948391

N

1.96851700

-0.04296100

-1.11518400

H

1.997674

2.428935

-2.306098

N

0.11217200

0.87952500

-1.79778700

H

1.091056

1.359558

-3.389203

C

3.03278600

-0.26248000

-0.17997200

C

2.584389

2.496355

2.311006

C

3.54799200

0.85713900

0.50775100

H

2.256733

1.585524

2.823248

C

3.58889200

-1.54633400

-0.02900900

H

3.630736

2.682552

2.594260

C

4.68214800

0.67941700

1.30004500

H

1.980497

3.330883

2.693296

C

4.72315400

-1.66490800

0.77959600

C

2.829837

3.753582

0.199628

C

5.27583200

-0.56659900

1.42239400

H

3.823300

4.093990

0.528465

H

5.09372700

1.53104800

1.83835500

H

2.806489

3.753753

-0.895969

H

5.18300000

-2.63982100

0.91720300

H

2.100256

4.498666

0.541792

H

6.16287200

-0.69014600

2.04142800

C

-0.953699

2.950766

3.713031

C

-1.20368700

1.45290400

-1.79388100

H

-0.814873

2.111689

4.408202

C

-2.31293600

0.66536200

-2.17380900

H

-0.147332

3.676207

3.887583

C

-1.34752600

2.81272000

-1.44059700

H

-1.901672

3.440600

3.976398

C

-3.57392200

1.26814400

-2.11479200

C

-1.124793

3.690179

1.313138

C

-2.63134800

3.35712600

-1.40603100

H

-1.089388

3.354290

0.264685

C

-3.73782200

2.58776100

-1.72155800

H

-2.058910

4.235976

1.510864

H

-4.45683100

0.68916000

-2.36702500

H

-0.300144

4.401226

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H

-2.75978900

4.40081700

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C

-2.522241

-2.942127

3.387329

H

-4.73637400

3.01809000

-1.67084100

H

-3.546291

-2.825068

3.768777

C

2.95256900

-2.76545800

-0.66641100

H

-2.274102

-4.011362

3.413846

H

1.87359700

-2.69669000

-0.44149200

H

-1.855214

-2.419688

4.084199

C

2.90477000

2.23071900

0.43153000

C

-3.337010

-3.202210

1.043523

H

1.83841500

2.07390800

0.22076100

H

-2.915732

-4.201724

0.873152

C

-0.17133100

3.74157100

-1.19633700

H

-4.330262

-3.339830

1.493324

H

0.72274800

3.13142700

-1.02493500

H

-3.479099

-2.722855

0.066660

C

-2.17473900

-0.78417900

-2.59990100

C

4.310022

-2.929320

1.932162

H

-1.66099500

-1.33034000

-1.78393300

H

3.992404

-2.278585

2.752632

Ni

-0.26996800

-0.72663600

0.56643500

H

4.103881

-3.968860

2.220827

C

-3.29360900

-0.32835500

1.13273400

H

5.399343

-2.819928

1.835860

C

-2.61312800

-1.16669900

2.05361500

C

4.182961

-3.584362

-0.442886

C

-3.37913800

-1.64957600

3.14565500

H

5.277921

-3.664582

-0.388947

C

-4.71636900

-1.31631800

3.29555400

H

3.771588

-4.582550

-0.250237

C

-5.36580400

-0.48551200

2.37949500

54

C

-4.63174400

-0.00010700

1.29815100

C

-3.51576500

-1.46190000

-2.85173500

H

-2.73325800

0.04985500

0.27725600

H

-4.06108800

-1.00404100

-3.69142600

H

-2.87610700

-2.29785900

3.86202100

H

-3.34514900

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H

-5.26786100

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4.14982000

H

-4.16054000

-1.44789600

-1.96377100

H

-6.41614400

-0.22825400

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C

0.05755500

H

-5.10521300

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H

-0.76495200

5.32936100

-2.55534400

O

-1.36982500

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1.91815000

H

0.99189900

5.18157500

-2.35134100

C

0.01066100

0.62520300

1.86041200

H

0.09973700

4.01936000

-3.36195500

C

-0.71896400

1.80596300

2.02323700

C

-0.30834400

4.64535300

0.02545500

C

0.90203800

0.27588800

2.88746200

H

0.58552400

5.27841700

0.11317900

C

-0.57770500

2.60033700

3.16510800

H

-1.17165300

5.31883000

-0.05391800

H

-1.44673200

2.09963900

1.26305300

H

-0.40296000

4.06576000

0.94848900

C

1.03946200

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C

3.51961500

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-0.66578600

H

1.47250300

-0.65303700

H

4.59882300

3.22173800

-0.49385800

C

0.30027700

2.22964100

H

3.38732700

2.69600000

-1.67409300

H

-1.17616000

3.50732500

3.26764700

H

3.07015600

4.10635200

-0.65178100

H

1.72483400

0.74281000

4.82239900

C

2.96648700

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H

0.40220100

2.84112400

5.07358100

H

3.96901000

3.40986200

1.93696500

4.03340500 2.80712400 4.17789300

4.61037800

-2.43900600

O

-0.25399300

-2.25835300

-0.65718100

H

2.26413400

3.84253000

1.71486800

C

-0.68359500

-3.55409000

-0.38035000

H

2.67621500

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2.59485900

C

-0.11487500

-4.09429000

0.94014000

H

-0.49188300

-3.48602200

1.76885200

IN8p

H

-0.39833500

-5.14626100

1.09950200

C

0.670062

0.782375

0.397091

H

0.98159800

-4.03906700

0.94009100

C

2.147057

2.428619

1.266353

C

-2.21281300

-3.67232000

-0.33167500

C

0.765112

3.044822

1.093227

H

-2.64343800

-3.43529900

-1.31310500

H

2.449411

2.348692

2.320648

H

-2.52715200

-4.69438200

-0.07140900

H

2.936861

2.982084

0.741742

H

-2.63231100

-2.98258900

0.40580700

H

0.390453

3.537533

1.999440

C

-0.19877700

-4.44020600

-1.53930400

H

0.729481

3.779968

0.271875

H

0.89802300

-4.46537500

-1.58372300

N

-0.056326

1.877124

0.753124

H

-0.56368200

-5.47474900

-1.45127500

N

1.961466

1.094303

0.679045

H

-0.56068900

-4.01994800

-2.48954900

C

-1.444843

2.062264

0.494714

C

3.05785000

-2.78687800

-2.20029800

C

-1.866500

2.455955

-0.784331

H

3.07675800

-3.82063400

-2.56799500

C

-2.346995

1.912225

1.564184

H

2.17851700

-2.31305300

-2.64995800

C

-3.227867

2.701985

-0.977946

H

3.96807800

-2.29024900

-2.56578200

C

-3.694586

2.177110

1.325386

C

3.48869600

-4.07601500

-0.10194800

C

-4.131836

2.572265

0.065574

H

2.88474700

-4.90967600

-0.47963900

H

-3.583720

2.997679

-1.963854

H

4.52967700

-4.26078200

-0.40759500

H

-4.416046

2.073725

2.133908

H

3.44128100

-4.10815700

0.99332700

H

-5.188074

2.771312

-0.103135

C

-1.28863200

-0.95717900

-3.83846700

C

3.084938

0.246899

0.453136

H

-1.55837600

-0.25303400

-4.64048200

C

3.355539

-0.822977

1.328628

H

-0.22738400

-0.83625800

-3.59775400

C

3.910467

0.540371

-0.644551

H

-1.40200900

-1.97359100

-4.23575000

C

4.527638

-1.547950

1.107747

55

C

5.066189

-0.220295

-0.825940

H

-0.755334

4.743348

-1.874745

C

5.381631

-1.244109

0.054323

H

-0.175006

4.010593

-3.386219

H

4.779715

-2.376908

1.763810

H

-1.909699

4.140967

-3.074303

H

5.719178

-0.015138

-1.672563

C

-1.186889

1.461877

-2.968402

H

6.290658

-1.824607

-0.088836

H

-1.125668

0.473241

-2.494282

C

-1.863107

1.411070

2.909275

H

-2.189081

1.571382

-3.403722

H

-0.848626

1.809555

3.065370

H

-0.457456

1.498193

-3.788154

C

-0.905242

2.563467

-1.948104

C

-2.728582

1.866201

4.077556

H

0.111801

2.396160

-1.563819

H

-2.253798

1.590824

5.026207

C

3.511221

1.577405

-1.676361

H

-2.887200

2.951041

4.076540

H

2.757467

2.240395

-1.229179

H

-3.713136

1.380228

4.062208

C

2.376497

-1.217314

2.422512

C

-1.752928

-0.116592

2.893627

H

1.384740

-1.261396

1.938445

H

-2.739359

-0.568779

2.715680

Ni

0.075332

-0.792787

-0.397266

H

-1.076473

-0.466558

2.099873

C

0.437444

-2.063802

-2.104602

H

-1.379816

-0.486045

3.858015

C

-0.752579

-2.287686

-1.368202

C

2.300850

-0.198479

3.561297

C

-0.656164

-2.912753

-0.100131

H

3.302657

0.052157

3.936055

C

0.562739

-3.476456

0.299846

H

1.804134

0.728257

3.256998

C

1.700650

-3.388146

-0.504387

H

1.726789

-0.610270

4.400443

C

1.643694

-2.647273

-1.681299

C

2.650907

-2.597884

3.006238

H

0.361805

-1.582188

-3.078241

H

3.576970

-2.617754

3.597602

H

-1.548671

-3.055246

0.504983

H

1.831476

-2.880553

3.677967

H

0.609765

-3.993461

1.257337

H

2.725018

-3.365757

2.226640

H

2.534396

-2.516726

-2.292551

H

2.634814

-3.848824

-0.191435

O

-1.941324

-2.059141

-2.033547

H

-6.512347

-2.090377

0.522876

C

-3.116766

-2.061428

-1.318077

C

-4.045641

-3.055941

-1.605175

TS3p

C

-3.394071

-1.071121

-0.379824

C

-0.303879

-1.068882

0.382050

C

-5.269249

-3.061594

-0.943726

C

-0.027680

-3.128487

1.514351

H

-3.792720

-3.808679

-2.347687

C

-1.519503

-2.884444

1.273124

C

-4.618180

-1.093116

0.280703

H

0.337261

-4.054550

1.048663

H

-2.646582

-0.303322

-0.174635

H

0.232155

-3.168597

2.582993

C

-5.556649

-2.083701

0.003933

H

-1.957045

-3.607675

0.568240

H

-5.998353

-3.837321

-1.166802

H

-2.120397

-2.915302

2.190000

H

-4.837160

-0.314324

1.009682

N

-1.529359

-1.537140

0.685603

C

4.674266

2.446570

-2.140235

N

0.587070

-1.960021

0.875024

H

4.313831

3.238936

-2.806940

C

-2.750670

-0.895859

0.321968

H

5.190521

2.918071

-1.294897

C

-3.279413

0.096735

1.168488

H

5.416480

1.868090

-2.704516

C

-3.376605

-1.285941

-0.870001

C

2.827052

0.885430

-2.855720

C

-4.517041

0.634903

0.816237

H

3.516163

0.185947

-3.349045

C

-4.609542

-0.709956

-1.181083

H

1.951477

0.320579

-2.507447

C

-5.183228

0.225184

-0.333313

H

2.496055

1.621850

-3.600336

H

-4.965940

1.405215

1.436957

C

-0.939024

3.942474

-2.601731

H

-5.118593

-0.991349

-2.101645

56

H

-6.148678

0.662070

-0.580323

H

-3.090996

-4.017858

-3.002216

C

2.000058

-1.821838

0.737277

H

-4.121017

-3.856506

-1.562663

C

2.619420

-2.289643

-0.431667

C

-2.075215

-1.425256

-2.994178

C

2.724731

-1.209882

1.775195

H

-1.314787

-0.726290

-2.611905

C

4.001400

-2.122744

-0.549148

H

-1.590823

-2.095979

-3.715837

C

4.102538

-1.069026

1.614740

H

-2.838557

-0.845308

-3.530832

C

4.736484

-1.522790

0.463659

C

1.840212

-2.021441

-2.797648

H

4.507696

-2.465358

-1.450627

H

2.863744

-1.839206

-3.151158

H

4.687922

-0.585974

2.394741

H

1.280064

-2.488132

-3.617775

H

5.812309

-1.402544

0.354311

H

1.379166

-1.045552

-2.579985

C

-2.701343

-2.224449

-1.850341

C

2.357417

-4.318188

-1.895096

H

-1.870766

-2.727082

-1.333800

H

3.379338

-4.281389

-2.293551

C

-2.487230

0.626487

2.355239

H

2.370762

-4.965826

-1.009747

H

-1.498273

0.905379

1.951752

H

1.727783

-4.792556

-2.657259

C

2.015949

-0.619737

2.975412

C

2.797458

-0.757630

4.276464

H

1.061088

-1.151607

3.100732

H

3.695389

-0.126505

4.281786

C

1.835739

-2.922133

-1.562802

H

2.178925

-0.433827

5.121640

H

0.788232

-3.022130

-1.238584

H

3.111694

-1.791885

4.459308

Ni

0.207544

0.353051

-0.693803

C

1.677427

0.845445

2.693066

C

2.967842

1.702031

-1.018475

H

1.095923

0.936367

1.765189

C

1.877554

2.397717

-1.545752

H

1.093999

1.280965

3.515527

C

1.991966

3.756136

-1.845271

H

2.597293

1.435483

2.574111

C

3.194670

4.412450

-1.616031

C

-2.271541

-0.405041

3.466021

C

4.285527

3.725031

-1.087691

H

-1.558090

-1.185395

3.183970

C

4.167181

2.369620

-0.793113

H

-1.870376

0.086302

4.361190

H

2.862432

0.638765

-0.799581

H

-3.218872

-0.884513

3.748776

H

1.123682

4.274875

-2.245887

C

-3.092042

1.883022

2.969256

H

3.280424

5.471602

-1.849671

H

-4.032525

1.663261

3.494369

H

5.224472

4.244058

-0.909240

H

-2.394772

2.298773

3.706666

H

5.011710

1.819276

-0.382180

H

-3.278710

2.657308

2.217858

O

0.690880

1.768231

-1.801858

C

-0.590117

2.116745

-0.743077

IN9p

C

-0.308656

3.014611

0.299276

C

-0.418346

-0.910439

0.420736

C

-1.818446

2.194026

-1.423624

C

-0.244473

-2.891650

1.694615

C

-1.282552

3.924907

0.696557

C

-1.719082

-2.588576

1.439235

H

0.664988

2.998034

0.786320

H

0.078315

-3.848383

1.262356

C

-2.774090

3.106400

-1.003765

H

0.016960

-2.900904

2.762186

H

-2.010543

1.531582

-2.265358

H

-2.206803

-3.343884

0.806388

C

-2.518104

3.981720

0.054631

H

-2.314830

-2.495925

2.354473

H

-1.067275

4.601293

1.522819

N

-1.665464

-1.301957

0.724880

H

-3.734866

3.136890

-1.515542

N

0.429469

-1.782113

1.008055

H

-3.268556

4.704333

0.366908

C

-2.889717

-0.691222

0.315322

C

-3.640849

-3.302824

-2.378965

C

-3.433207

0.338391

1.103717

H

-4.435201

-2.875937

-3.004330

C

-3.516687

-1.180851

-0.838901

57

C

-4.692268

0.814679

0.738487

H

-0.102398

4.965645

0.781881

C

-4.764048

-0.651535

-1.174534

H

-3.513065

3.481038

-1.375604

C

-5.355228

0.318572

-0.377906

H

-2.373628

5.333887

-0.164581

H

-5.155092

1.610536

1.315673

C

-3.764766

-3.239759

-2.299412

H

-5.274433

-0.999538

-2.070607

H

-4.503715

-2.817974

-2.992133

H

-6.333945

0.713251

-0.642232

H

-3.198974

-3.994101

-2.858346

C

1.851224

-1.769539

0.854439

H

-4.310756

-3.747008

-1.494602

C

2.424976

-2.370501

-0.277838

C

-2.121330

-1.427111

-2.893697

C

2.629145

-1.190357

1.873473

H

-1.369801

-0.718595

-2.512127

C

3.818410

-2.366734

-0.378495

H

-1.609684

-2.133419

-3.560094

C

4.014109

-1.203917

1.721472

H

-2.845842

-0.858300

-3.492048

C

4.604513

-1.789117

0.606678

C

1.875097

-2.394802

-2.736438

H

4.291701

-2.819459

-1.248217

H

2.907259

-2.585456

-3.057353

H

4.644262

-0.749643

2.482736

H

1.213615

-2.834682

-3.493048

H

5.687360

-1.789644

0.505437

H

1.722418

-1.306977

-2.730145

C

-2.824445

-2.169914

-1.755788

C

1.842090

-4.530216

-1.404276

H

-2.038020

-2.682419

-1.182491

H

2.884630

-4.752124

-1.666254

C

-2.634923

0.975143

2.230628

H

1.640477

-5.001866

-0.434289

H

-1.624695

1.143173

1.824702

H

1.203357

-5.007377

-2.157185

C

1.978335

-0.509261

3.059326

C

2.813951

-0.575117

4.332252

H

1.023812

-1.019179

3.261895

H

3.712487

0.050783

4.258767

C

1.599478

-3.021230

-1.369313

H

2.232884

-0.196197

5.180665

H

0.533741

-2.857198

-1.141886

H

3.132341

-1.598032

4.564753

Ni

0.318299

0.301366

-0.831377

C

1.649005

0.941670

2.708319

C

3.297762

1.427810

-0.916626

H

0.970231

0.999749

1.849480

C

2.299357

1.819844

-1.827238

H

1.174741

1.452556

3.556338

C

2.363152

3.116424

-2.364654

H

2.564478

1.490005

2.444325

C

3.371495

3.990243

-1.981481

C

-2.506050

0.087233

3.470753

C

4.343658

3.600067

-1.060519

H

-1.846817

-0.772540

3.307621

C

4.299585

2.311116

-0.533911

H

-2.077374

0.661897

4.300805

H

3.264454

0.412486

-0.521416

H

-3.486968

-0.284667

3.796584

H

1.582524

3.417082

-3.060622

C

-3.170691

2.341481

2.642414

H

3.396383

4.995031

-2.400216

H

-4.133152

2.262141

3.167175

H

5.128694

4.291476

-0.762696

H

-2.462159

2.817215

3.330182

H

5.055745

1.983496

0.179857

H

-3.290047

3.007085

1.780124

O

1.304394

1.002623

-2.168238

C

-0.641782

1.875377

-0.530635

C

0.009820

2.920990

0.124575

C

-1.905613

2.085080

-1.077197

C

-0.130196

-1.054644

-0.458976

C

-0.619412

4.157391

0.267253

C

0.348596

-3.341988

-0.654703

H

1.030116

2.797007

0.492015

C

-1.166877

-3.150371

-0.683850

C

-2.523854

3.329478

-0.944520

H

0.755456

-3.651410

-1.629732

H

-2.424794

1.291325

-1.613456

H

0.676172

-4.072683

0.093272

C

-1.887833

4.365507

-0.267126

H

-1.639548

-3.576201

-1.577177

IN14

58

H

-1.659090

-3.579286

0.199945

C

-2.220698

1.647176

2.788957

N

-1.295232

-1.687670

-0.684537

H

-2.339924

1.818481

0.643566

N

0.828674

-1.993210

-0.329562

C

-1.464112

1.225223

3.880399

C

-2.556173

-1.029218

-0.797579

H

0.383223

0.314435

4.513732

C

-3.437182

-1.047162

0.292679

H

-3.189394

2.119844

2.948118

C

-2.863930

-0.367631

-1.993960

H

-1.839255

1.362010

4.892566

C

-4.661311

-0.393484

0.153794

C

1.448861

3.297540

-0.584653

C

-4.097291

0.275996

-2.089006

C

0.917098

4.109536

0.596121

C

-4.991884

0.260577

-1.026027

H

-0.008050

4.621791

0.305031

H

-5.350479

-0.385183

0.996969

H

0.685117

3.444343

1.437742

H

-4.350689

0.796662

-3.011013

H

1.645541

4.861325

0.929956

H

-5.949546

0.768428

-1.115688

C

2.719682

2.553594

-0.171620

C

2.214660

-1.707675

-0.156949

H

2.513968

1.871999

0.665742

C

2.941563

-1.124743

-1.205166

H

3.097732

1.956862

-1.013676

C

2.812581

-2.033633

1.070218

H

3.513410

3.247623

0.137853

C

4.292297

-0.849181

-0.990861

C

1.762347

4.226735

-1.755919

C

4.163423

-1.734074

1.242898

H

0.854809

4.759741

-2.062488

C

4.898506

-1.143227

0.222769

H

2.532113

4.963970

-1.492102

H

4.866950

-0.387837

-1.792813

H

2.118888

3.639997

-2.612521

H

4.637161

-1.965992

2.195536

H

5.950312

-0.912590

0.374759

IN15

C

-1.886569

-0.314192

-3.128090

C

0.219712

-1.124563

-0.011245

H

-1.101364

0.430825

-2.931182

C

0.896975

-3.170955

0.918332

H

-1.383548

-1.277019

-3.284686

C

-0.495792

-3.325257

0.335955

H

-2.385573

-0.029397

-4.059663

H

1.600054

-3.946478

0.596067

C

-3.073473

-1.708492

1.587354

H

0.891931

-3.148553

2.019792

H

-3.239909

-2.794294

1.556847

H

-0.496186

-3.895897

-0.607665

H

-2.021029

-1.532257

1.844349

H

-1.208225

-3.794151

1.021540

2.404948

H

-3.682489

N

-0.860779

-1.928264

0.056002

C

2.033114

-2.683686

-1.310376

2.174779

N

1.282247

-1.853483

0.397374

H

1.015744

-2.279886

2.250039

C

-2.179874

-1.615820

-0.391982

H

1.948314

-3.769301

2.027533

C

-3.215838

-1.614475

0.553363

H

2.528906

-2.530227

3.138907

C

-2.414015

-1.351883

-1.748145

C

2.299984

-0.760355

-2.509951

C

-4.505711

-1.321167

0.114978

H

1.520555

-1.472071

-2.808928

C

-3.721085

-1.069581

-2.144006

H

1.823049

0.231414

-2.449826

C

-4.759822

-1.050704

-1.222884

H

3.047314

-0.714499

-3.308971

H

-5.314321

-1.293901

0.843728

Ni

0.138979

0.779622

-0.464692

H

-3.917049

-0.857799

-3.194142

O

0.449780

2.417685

-1.013797

H

-5.771632

C

-0.501570

0.877132

1.273148

C

2.640539

-1.415294

0.407086

C

0.258562

0.460380

2.367907

C

3.450040

-1.776761

-0.682968

C

-1.745307

1.475500

1.490018

C

3.137610

-0.676437

1.485606

C

-0.221309

0.636549

3.666706

C

4.775351

-1.350914

-0.689419

H

1.241075

0.012920

2.210852

C

4.474622

-0.273375

1.442745

59

-0.821144

-1.549075

C

5.284291

-0.598985

0.365100

C

2.102488

2.979501

0.300544

H

5.411904

-1.613053

-1.532839

H

1.598713

2.456560

1.125271

H

4.874493

0.308372

2.271912

H

2.829488

2.292000

-0.157865

H

6.321380

-0.272467

0.346873

H

2.656773

3.828903

0.723866

C

-1.306262

-1.316580

-2.756071

H

-0.788408

-0.345372

-2.727947

TS6

H

-0.547885

-2.089777

-2.575391

C

-0.183378

-1.155284

-0.387533

H

-1.699341

-1.453769

-3.768658

C

0.194394

-3.447930

-0.013744

C

-2.959638

-1.904297

2.001078

C

-1.304661

-3.213788

-0.211767

H

-2.977707

-2.983411

2.211974

H

0.631263

-4.101666

-0.780438

H

-1.987940

-1.511095

2.322490

H

0.432193

-3.879319

0.966791

H

-3.729488

-1.440467

2.625710

H

-1.709755

-3.743835

-1.083813

C

2.281437

-0.290601

2.651611

H

-1.901140

-3.505204

0.662265

H

1.402670

-0.935775

2.759808

N

-1.381273

-1.763543

-0.425130

H

2.854283

-0.326091

3.584459

N

0.749583

-2.093829

-0.132916

H

1.913213

0.737749

2.535237

C

-2.642058

-1.098244

-0.532216

C

2.895649

-2.581088

-1.821099

C

-3.364317

-0.840415

0.641760

H

2.516618

-3.558208

-1.493447

C

-3.116249

-0.732807

-1.798191

H

2.056682

-2.070362

-2.313538

C

-4.592649

-0.191131

0.521553

H

3.663814

-2.763535

-2.578654

C

-4.345377

-0.077295

-1.871380

Ni

0.324465

0.675736

-0.596541

C

-5.078691

0.191070

-0.722203

O

0.411656

2.358674

-1.330362

H

-5.158195

0.034599

1.424472

C

-1.106758

1.184826

0.499275

H

-4.725890

0.222369

-2.846473

C

-1.119518

1.083515

1.890195

H

-6.034646

0.704529

-0.797341

C

-2.220244

1.735638

-0.142150

C

2.131683

-1.825777

0.104167

C

-2.215165

1.535425

2.630535

C

2.996252

-1.650571

-0.985211

H

-0.268446

0.649700

2.415513

C

2.590612

-1.772535

1.430555

C

-3.326354

2.153057

0.591048

C

4.330639

-1.339857

-0.721181

H

-2.212305

1.853674

-1.224760

C

3.930678

-1.453283

1.648000

C

-3.325793

2.062808

1.982555

C

4.792548

-1.224984

0.582700

H

-2.199356

1.462544

3.717580

H

5.010563

-1.188790

-1.558203

H

-4.190841

2.566777

0.073333

H

4.295769

-1.385781

2.671727

H

-4.184756

2.406130

2.556008

H

5.833336

-0.972113

0.771032

H

1.597386

0.807925

-1.819284

C

-2.324301

-1.023865

-3.036227

H

1.690932

0.050518

-1.675602

H

-1.410782

-0.415902

-3.075664

C

1.062289

3.436279

-0.728518

H

-2.008407

-2.074049

-3.080226

C

1.774829

4.203003

-1.844909

H

-2.912749

-0.808630

-3.933361

H

2.299362

5.090444

-1.464842

C

-2.820991

-1.198128

1.992154

H

2.505892

3.548603

-2.338596

H

-2.840904

-2.280754

2.178313

H

1.044409

4.523687

-2.597059

H

-1.785377

-0.848730

2.103093

C

0.053401

4.361880

-0.042131

H

-3.410047

-0.720160

2.780979

H

-0.714545

4.665630

-0.764558

C

1.696938

-2.078583

2.597162

H

-0.451810

3.845535

0.783607

H

0.658544

-1.774029

2.422991

H

0.537529

5.265624

0.354693

H

1.703137

-3.153452

2.826470

60

H

2.043147

-1.558721

3.497306

C

-2.318219

-1.349583

0.024912

C

2.524888

-1.786409

-2.400249

C

-3.430488

-0.931716

0.776373

H

1.758299

-2.562572

-2.508836

C

-2.427425

-1.705801

-1.330511

H

2.075423

-0.852012

-2.758951

C

-4.664774

-0.855858

0.133188

H

3.361169

-2.035148

-3.061359

C

-3.683723

-1.599992

-1.930027

Ni

0.140726

0.642546

-0.746139

C

-4.791819

-1.179006

-1.210423

O

0.412894

2.439933

-1.398152

H

-5.538069

-0.525346

0.692913

C

-0.368785

1.107333

1.000318

H

-3.793081

-1.859592

-2.982013

C

0.411812

0.950773

2.147183

H

-5.761248

-1.104622

-1.698307

C

-1.589593

1.780780

1.112993

C

2.435097

-0.824739

0.986424

C

-0.018651

1.443943

3.381007

C

3.233269

-1.531949

0.068337

H

1.387204

0.466246

2.080742

C

2.942505

0.238228

1.750128

C

-2.025477

2.266974

2.342906

C

4.550743

-1.111112

-0.108804

H

-2.205677

1.935190

0.225572

C

4.266337

0.623905

1.534505

C

-1.242687

2.096603

3.483889

C

5.059745

-0.034750

0.605564

H

0.609757

1.319383

4.262638

H

5.188772

-1.637195

-0.817232

H

-2.982097

2.784621

2.410823

H

4.681956

1.451438

2.106210

H

-1.582867

2.478006

4.444703

H

6.087335

0.284537

0.446602

H

0.551346

0.439465

-2.398375

C

-1.265436

-2.216276

-2.156657

H

0.612006

1.350101

-2.219561

H

-0.360333

-2.197895

-1.534564

C

1.563934

3.181028

-1.049126

C

-3.326368

-0.582511

2.245958

C

2.770535

2.274341

-0.797698

H

-2.257574

-0.483945

2.491236

H

3.658685

2.865195

-0.535867

C

2.125696

0.887845

2.845216

H

2.573877

1.575743

0.027825

H

1.063502

0.684727

2.638809

H

3.014146

1.685790

-1.694081

C

2.729360

-2.758339

-0.665471

C

1.868763

4.110587

-2.222492

H

1.640564

-2.815468

-0.521982

H

1.003022

4.751380

-2.425553

Ni

0.235181

0.610730

-0.861644

H

2.737137

4.750060

-2.015390

O

0.595444

1.752831

-2.400920

H

2.078445

3.524259

-3.126996

C

-1.084309

1.702587

-0.080299

C

1.261802

4.008631

0.196738

C

-0.932683

2.411277

1.113546

H

0.365385

4.616107

0.023294

C

-2.200475

1.982698

-0.877368

H

1.068839

3.363290

1.061183

C

-1.826281

3.425060

1.467561

H

2.098515

4.678303

0.438482

H

-0.084146

2.207011

1.766379

C

-3.109624

2.972632

-0.514945

H

-2.345549

1.440342

-1.812947

TS6p C

0.043125

-0.721019

0.403903

C

-2.914886

3.712899

0.651239

C

0.630080

-2.261421

2.065585

H

-1.670284

3.987208

2.387735

C

-0.730852

-2.632043

1.496968

H

-3.966231

3.180983

-1.154592

H

1.342144

-3.094446

2.078252

H

-3.613945

4.500718

0.924848

H

0.554959

-1.850987

3.084972

H

1.442269

-0.212098

-1.738058

H

-0.690647

-3.521294

0.846290

H

1.285399

0.588508

-2.195086

H

-1.489362

-2.803564

2.266950

C

1.399632

2.908582

-2.270440

N

-1.054351

-1.448327

0.687594

C

2.346258

2.802752

-1.072701

N

1.066174

-1.213654

1.134976

H

2.976221

3.698614

-0.986753

61

H

1.760461

2.704253

-0.148476

C

-0.195402

-1.222835

-0.296125

H

3.008090

1.927966

-1.152733

C

0.108191

-3.455664

0.365439

C

2.214290

3.042735

-3.555047

C

-1.317735

-3.273369

-0.143080

H

1.542598

3.091245

-4.419993

H

0.638880

-4.282823

-0.120808

H

2.838218

3.946362

-3.545289

H

0.140289

-3.620098

1.453571

H

2.870838

2.171320

-3.680980

H

-1.478863

-3.762121

-1.116236

C

0.488159

4.119492

-2.100266

H

-2.079093

-3.644006

0.552926

H

-0.222242

4.166105

-2.934473

N

-1.406785

-1.818568

-0.291297

H

-0.087412

4.043832

-1.170269

N

0.722485

-2.170567

0.018839

H

1.068233

5.052491

-2.081054

C

-2.657956

-1.146475

-0.437044

C

-1.497540

-3.664262

-2.587833

C

-3.333977

-0.758078

0.727605

H

-1.679800

-4.320215

-1.727721

C

-3.178976

-0.911320

-1.715472

H

-2.365661

-3.746180

-3.254544

C

-4.551424

-0.092405

0.588201

H

-0.625334

-4.046478

-3.132979

C

-4.397956

-0.239904

-1.811180

C

-0.992539

-1.327554

-3.369821

C

-5.077401

0.170740

-0.670000

H

-0.090463

-1.670703

-3.893134

H

-5.078180

0.233717

1.483851

H

-1.824920

-1.362934

-4.084886

H

-4.815083

-0.043317

-2.797831

H

-0.831576

-0.279772

-3.085794

H

-6.026210

0.694743

-0.763506

C

2.986479

-2.714537

-2.169336

C

2.089767

-1.881091

0.310928

H

2.530167

-3.587055

-2.653816

C

3.024956

-1.898188

-0.733891

H

2.564216

-1.810478

-2.622485

C

2.465038

-1.605966

1.634709

H

4.059311

-2.742538

-2.399313

C

4.345546

-1.558215

-0.440124

C

3.349679

-4.019931

-0.060466

C

3.795921

-1.267875

1.884405

H

4.437080

-4.028305

-0.211140

C

4.727515

-1.231035

0.854989

H

3.171221

-4.087889

1.020078

H

5.079761

-1.556008

-1.244538

H

2.940663

-4.921138

-0.533384

H

4.095527

-1.031316

2.904475

C

2.477276

0.247778

4.191364

H

5.759778

-0.960388

1.065953

H

3.528418

0.443262

4.442368

C

-2.442480

-1.359784

-2.939908

H

1.856013

0.660975

4.995316

H

-1.456654

-0.879651

-3.001024

H

2.343657

-0.840985

4.177349

H

-2.268819

-2.444037

-2.933362

C

2.310553

2.399996

2.928897

H

-3.008643

-1.118419

-3.845208

H

1.596799

2.827877

3.643478

C

-2.750364

-1.007950

2.083946

H

3.314968

2.664456

3.283197

H

-2.449124

-2.054826

2.223632

H

2.155499

2.887504

1.959397

H

-1.857068

-0.386458

2.232572

C

-3.934220

-1.691459

3.108370

H

-3.470088

-0.756637

2.869326

H

-3.804419

-1.471340

4.175179

C

1.485420

-1.692304

2.767176

H

-5.011946

-1.778280

2.916564

H

0.492904

-1.323730

2.483628

H

-3.493674

-2.675861

2.905203

H

1.375412

-2.727923

3.118024

C

-3.988512

0.751870

2.576198

H

1.824474

-1.097747

3.622161

H

-5.079925

0.693732

2.474397

C

2.620845

-2.275456

-2.124449

H

-3.776788

1.028598

3.616428

H

2.104294

-3.243844

-2.142669

H

-3.624944

1.554409

1.926310

H

1.922254

-1.535870

-2.537489

H

3.495531

-2.345545

-2.779132

Ni

0.161146

0.480784

IN16 62

-0.788976

O

0.589093

2.255981

-1.681186

H

-4.187774

-2.279576

2.011706

C

-0.372704

1.290788

0.875719

H

-4.053922

-1.833262

-2.261173

C

0.353211

1.386563

2.070076

H

-5.354756

-2.123855

-0.172998

C

-1.604666

1.962592

0.829893

C

2.983858

-0.170362

0.066926

C

-0.118210

2.113948

3.165345

C

3.749120

0.125331

-1.066170

H

1.331087

0.905541

2.144651

C

3.238774

0.413311

1.312942

C

-2.088923

2.688796

1.916070

C

4.814671

1.012629

-0.925710

H

-2.209782

1.914093

-0.079740

C

4.313008

1.296389

1.413734

C

-1.346104

2.764762

3.093033

C

5.098638

1.590140

0.306216

H

0.476072

2.173400

4.077254

H

5.417097

1.259176

-1.798662

H

-3.052028

3.194860

1.846261

H

4.524559

1.762160

2.375032

H

-1.720381

3.329616

3.945059

H

5.932688

2.281687

0.401510

H

0.449139

-0.168454

-2.171718

C

-1.362388

-1.619105

-2.532537

H

0.741429

1.841521

-2.542160

H

-1.005571

-0.579466

-2.555013

C

1.767906

3.040692

-1.348020

H

-0.473265

-2.256670

-2.608361

C

2.889723

2.110932

-0.911755

H

-1.979068

-1.784273

-3.421243

H

3.152213

1.408487

-1.714698

C

-1.506427

-2.148279

2.472568

H

3.786566

2.688969

-0.655045

H

-0.739929

-2.932327

2.518137

H

2.591054

1.524969

-0.033433

H

-0.988503

-1.194462

2.643582

C

2.157831

3.813804

-2.598179

H

-2.205127

-2.308702

3.299112

H

1.328791

4.447872

-2.932588

C

2.343671

0.148465

2.484036

H

3.024114

4.454364

-2.397161

H

1.380039

0.659289

2.342627

H

2.432713

3.133021

-3.416067

H

2.119803

-0.919399

2.608888

C

1.357085

3.991702

-0.240544

H

2.790840

0.514246

3.413570

H

1.085790

3.450007

0.670647

C

3.387585

-0.455945

-2.398486

H

2.187353

4.671358

-0.013237

H

3.442510

-1.552512

-2.404457

H

0.491795

4.586390

-0.554882

H

2.357867

-0.187425

-2.669514

H

4.056183

-0.085625

-3.181656

IN17

Ni

-0.234660

0.927543

-0.115740

C

0.609118

-0.779856

-0.031651

C

-1.337258

3.776835

-0.503398

C

2.152067

-2.545319

0.131878

C

-1.303749

2.418478

-0.181663

C

0.758530

-3.133209

-0.073845

C

-2.474547

1.819089

0.300349

H

2.893403

-2.921254

-0.582953

C

-3.654502

2.544306

0.466208

H

2.540598

-2.727951

1.145995

C

-3.668552

3.896783

0.139283

H

0.637365

-3.600131

-1.063518

C

-2.511533

4.507980

-0.343566

H

0.484088

-3.878213

0.682488

H

-0.441704

4.268431

-0.880994

N

-0.084746

-1.936568

0.030542

H

-2.480453

0.745955

0.560035

N

1.914298

-1.106633

-0.058809

H

-4.554662

2.058953

0.841670

C

-1.508172

-1.989224

-0.038776

H

-4.582102

4.476114

0.259122

C

-2.224599

-2.127043

1.157562

H

-2.529255

5.567244

-0.597085

C

-2.146207

-1.871078

-1.280754

H

0.804143

1.769637

-0.627331

C

-3.615942

-2.177296

1.090877

C

-3.540053

-1.926842

-1.305902

IN17p

C

-4.268691

-2.083944

-0.133441

C

0.438480

-0.490705

0.436797

63

C

1.818807

-1.662698

1.926289

H

-4.247127

4.215392

-3.139033

C

0.428880

-2.284924

1.961595

H

-1.902962

5.027708

-3.122020

H

2.625750

-2.390974

1.786470

H

0.532114

1.019160

-1.819134

H

2.039137

-1.077484

2.834923

C

-1.526921

-4.431685

-1.127996

H

0.396201

-3.270891

1.468153

H

-1.460840

-4.897256

-0.136750

H

0.019439

-2.394341

2.972631

H

-2.522359

-4.653242

-1.533366

N

-0.338837

-1.308463

1.181106

H

-0.793688

-4.916531

-1.783496

N

1.714545

-0.756614

0.772595

C

-1.366761

-2.285747

-2.446666

C

-1.743884

-1.437998

0.962881

H

-0.696350

-2.789862

-3.153808

C

-2.619107

-0.739796

1.813006

H

-2.387612

-2.357669

-2.844622

C

-2.207035

-2.238651

-0.093217

H

-1.090938

-1.221624

-2.408288

C

-3.989103

-0.877838

1.597328

C

4.526047

-2.795871

-1.618277

C

-3.588234

-2.345759

-0.269601

H

5.117634

-2.355509

-2.431097

C

-4.470281

-1.680055

0.569871

H

5.190755

-2.937840

-0.758116

H

-4.690912

-0.341955

2.232872

H

4.196536

-3.782495

-1.964312

H

-3.977373

-2.954519

-1.084521

C

2.461884

-1.679581

-2.513206

H

-5.542685

-1.776155

0.415230

H

3.039078

-1.121798

-3.262927

C

2.851598

-0.017045

0.327716

H

2.145319

-2.628444

-2.965945

C

3.686720

-0.608143

-0.634662

H

1.568379

-1.086746

C

3.113892

1.247208

0.872314

C

2.929255

2.310995

3.150663

C

4.811115

0.103026

-1.047940

H

3.451739

1.459181

3.603534

C

4.252275

1.922359

0.426912

H

3.675191

3.091910

2.956643

C

5.094130

1.356927

-0.519287

H

2.224437

2.712267

3.888961

H

5.471755

-0.323171

-1.800092

C

1.479347

3.100508

1.243614

H

4.477767

2.910417

0.825312

H

2.203256

3.857060

0.913751

H

5.975910

1.899357

-0.853433

H

0.888860

2.789870

0.368573

C

-1.269370

-2.928152

-1.062840

H

0.803603

3.576873

1.965257

H

-0.236529

-2.782398

-0.713281

C

-2.930503

0.271858

4.122827

H

-3.911167

0.729017

3.939228

H

-3.097965

-0.726231

4.543916

2.854399

-2.275604

C

-2.086472

0.220507

H

-1.073662

-0.108894

C

2.191480

1.905265

1.876793

H

-2.432045

0.884514

4.882725

H

1.417377

1.177039

2.162259

C

-1.963612

1.616701

2.238902

C

3.319335

-1.932016

-1.271101

H

-2.940918

1.967936

1.881424

H

2.698263

-2.493178

-0.555736

H

-1.586637

2.337836

2.975541

Ni

-0.381133

0.773818

-0.743054

H

-1.279340

1.630286

1.375338

C

-1.113099

3.213219

-2.271840

C

-1.385595

1.930954

-1.774969

TS7

C

-2.717496

1.481861

-1.819098

C

0.759032

-0.723171

0.003125

C

-3.743960

2.299222

-2.291621

C

2.294111

-2.145189

1.088759

C

-3.451564

3.576335

-2.760181

C

0.898257

-2.769902

1.177365

C

-2.133822

4.030006

-2.750494

H

3.025059

-2.801912

0.600685

H

-0.087079

3.581477

-2.272262

H

2.701794

-1.867927

2.071120

H

-2.966548

0.474036

-1.468477

H

0.837839

-3.750167

0.685199

H

-4.770551

1.934786

-2.304504

H

0.547864

-2.896444

2.210611

3.134225

64

N

0.070227

-1.781997

0.472651

H

-0.919439

3.581686

0.582659

N

2.056205

-0.932809

0.286521

H

-3.118875

4.695682

0.817124

C

-1.353113

-1.881373

0.391686

H

-5.122774

3.751047

-0.304444

C

-2.142067

-1.226875

1.348041

H

-4.915794

1.683579

-1.666411

C

-1.917766

-2.611002

-0.662954

H

-0.022399

1.983926

-1.367766

C

-3.528030

-1.351673

1.250899

C

-3.306501

-2.710682

-0.725777

TS7p

C

-4.106156

-2.092243

0.228224

H

-4.155229

-0.838914

1.977933

C

0.433598

-0.49696

0.432632

H

-3.760429

-3.272992

-1.540299

C

1.810092

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1.917968

H

-5.188613

-2.176753

0.165493

C

0.419488

-2.29924

1.947438

C

3.086740

0.034299

0.088256

H

2.616603

-2.40656

1.775435

C

3.998691

-0.158660

-0.956241

H

2.029162

-1.09819

2.830132

C

3.166765

1.134881

0.951531

H

0.386355

-3.28183

1.447279

C

5.028257

0.768360

-1.111697

H

0.008559

-2.41486

2.95716

C

4.210251

2.040906

0.762059

N

-0.34589

-1.31679

1.172214

C

5.137733

1.857096

-0.255688

N

1.708784

-0.76592

0.76904

H

5.743370

0.634536

-1.921850

C

-1.75114

-1.44132

0.95302

H

4.285978

2.902926

1.422922

C

-2.62475

-0.74841

1.809253

H

5.945197

2.573462

-0.388869

C

-2.21607

-2.2321

-0.10973

C

-1.049447

-3.204727

-1.729681

C

-3.99502

-0.88141

1.59213

H

-0.551684

-2.410563

-2.302573

C

-3.5975

-2.33411

-0.28751

H

-0.255966

-3.841235

-1.319868

C

-4.47796

-1.67337

0.557507

H

-1.640037

-3.809546

-2.424574

H

-4.69575

-0.34958

2.23224

C

-1.527073

-0.350102

2.396277

H

-3.98794

-2.93495

-1.10766

H

-0.674039

-0.824083

2.898174

H

-5.55058

-1.76544

0.401876

H

-1.160667

0.583715

1.938311

C

2.847909

-0.02586

0.330095

H

-2.265443

-0.076026

3.155999

C

3.681153

-0.61138

-0.63726

C

2.133450

1.361972

2.011476

C

3.114087

1.232689

0.885751

H

1.181388

1.670913

1.550256

C

4.807259

0.100309

-1.04505

H

1.917756

0.452405

2.587777

C

4.25406

1.908543

0.445523

H

2.449497

2.143839

2.709170

C

5.093798

1.348977

-0.50603

C

3.841086

-1.303363

-1.910581

H

5.466725

-0.32116

-1.80089

H

3.956823

-2.278322

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H

4.482465

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0.85255

H

2.844663

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-2.370318

H

5.976828

1.89188

-0.83608

H

4.586966

-1.248299

-2.709387

C

-1.27964

-2.91646

-1.08417

Ni

-0.257150

0.806222

-0.561134

H

-0.24675

-2.77707

-0.73218

C

-2.803189

1.477022

-1.312695

C

-2.09004

0.201415

2.859216

C

-1.668240

1.977529

-0.653478

H

-1.078

-0.13264

3.136248

C

-1.795401

3.162507

0.086763

C

2.194746

1.884152

1.897243

C

-3.032337

3.787075

0.222870

H

1.417898

1.156173

2.17568

C

-4.157553

3.258600

-0.405602

C

3.310832

-1.92949

-1.28388

C

-4.039455

2.101238

-1.172244

H

2.686724

-2.49366

-0.57347

H

-2.725886

0.563522

-1.904386

Ni

-0.37614

0.77697

-0.74379

65

C

-2.70189

1.511448

-1.80434

C

-1.3674

1.953179

-1.76804

C

-1.09108

3.233229

-2.26809

IN18

C

-2.10998

4.053643

-2.74437

C

0.309427

-0.658069

0.077331

C

-3.43011

3.606586

-2.74726

C

1.376771

-2.551429

1.009021

C

-3.72697

2.332274

-2.27421

C

-0.115086

-2.844954

0.877840

H

-2.95513

0.505389

-1.45055

H

2.010802

-3.319324

0.548306

H

-0.06357

3.597235

-2.27298

H

1.692763

-2.444880

2.059571

H

-1.87605

5.049562

-3.11878

H

-0.323739

-3.607125

0.110496

H

-4.22409

4.248894

-3.12395

H

-0.573430

-3.184601

1.815100

H

-4.75534

1.972751

-2.28168

N

-0.645297

-1.539756

0.471284

H

0.58549

1.052873

-1.76819

N

1.500163

-1.268857

0.307934

C

-1.54175

-4.4186

-1.16198

C

-2.041007

-1.316750

0.295232

H

-0.80958

-4.90022

-1.82103

C

-2.773336

-0.774774

1.357761

H

-1.47752

-4.89235

-0.1745

C

-2.640669

-1.634824

-0.930265

H

-2.53761

-4.63399

-1.56962

C

-4.145275

-0.587316

1.187751

C

-1.37339

-2.26234

-2.46273

C

-4.014916

-1.435731

-1.063071

H

-2.39388

-2.32815

-2.86267

C

-4.764858

-0.924341

-0.009653

H

-1.09492

-1.19918

-2.41561

H

-4.726641

-0.163696

2.005885

H

-0.70332

-2.76227

-3.17313

H

-4.495492

-1.678401

-2.010024

C

2.456794

-1.66632

-2.52611

H

-5.836543

-0.778366

-0.126984

H

3.036734

-1.10394

-3.27024

C

2.757332

-0.607880

0.205409

H

2.139938

-2.6113

-2.98666

C

3.579967

-0.901475

-0.888470

H

1.563644

-1.07381

-2.2865

C

3.146462

0.294300

1.204951

C

4.515682

-2.79459

-1.63461

C

4.827076

-0.282889

-0.963721

H

5.110746

-2.35006

-2.44261

C

4.401638

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1.095507

H

5.17778

-2.94529

-0.77392

C

5.237950

0.604856

0.023840

H

4.183792

-3.77748

-1.98892

H

5.475326

-0.498798

-1.811824

C

2.934794

2.273834

3.174795

H

4.720860

1.595080

1.864789

H

3.453124

1.415062

3.619228

H

6.214700

1.078861

-0.045151

H

3.684661

3.05284

2.988242

C

-1.808024

-2.092361

-2.087353

H

2.232087

2.671469

3.917062

H

-1.066604

-1.318993

-2.336566

C

1.487125

3.088409

1.276415

H

-1.247508

-3.010756

-1.870542

H

2.213879

3.845963

0.955228

H

-2.428385

-2.280816

-2.969269

H

0.896732

2.788434

0.397828

C

-2.079887

-0.342868

2.612600

H

0.812378

3.559325

2.002528

H

-1.496707

-1.152525

3.069731

C

-2.93397

0.243318

4.128036

H

-1.374332

0.470231

2.390131

H

-3.10455

-0.75816

4.539744

H

-2.799304

0.018587

3.354702

H

-2.43351

0.847104

4.8937

C

2.220699

0.645250

2.328626

H

-3.91316

0.705389

3.948982

H

1.405672

1.285830

1.960577

C

-1.96357

1.60262

2.255872

H

1.739903

-0.239560

2.765384

H

-1.27975

1.621426

1.392144

H

2.751287

1.176785

3.125202

H

-2.94017

1.959541

1.902121

C

3.100976

-1.827500

-1.963879

H

-1.58458

2.316257

2.99872

H

2.949976

-2.849305

-1.591179

66

H

2.134953

-1.489495

-2.360736

C

-2.859409

-2.534298

-1.818498

H

3.818684

-1.877257

-2.788807

H

-2.011098

-2.018340

-2.288228

Ni

0.007506

1.013325

H

-2.636743

-3.608858

-1.860728

-0.644226

C

-1.404257

2.087048

-1.753162

H

-3.747191

-2.363676

-2.435772

C

-0.212550

2.790224

-1.424912

C

-1.046309

-1.269913

2.729248

C

-0.085178

3.305675

-0.109395

H

-0.388842

-2.149699

2.738458

C

-1.159348

3.264211

0.779165

H

-0.416208

-0.413661

2.435214

C

-2.376095

2.682492

0.393376

H

-1.400418

C

-2.487874

2.071161

-0.846720

C

3.282069

-1.430224

1.680724

H

-1.548098

1.698800

-2.760139

H

2.401067

-0.891498

2.058065

H

0.837688

3.804085

0.180969

H

3.069426

-2.506423

1.735337

H

-1.051786

3.696781

1.772297

H

4.128933

-1.224469

2.343685

H

-3.218717

2.669815

1.082460

C

1.660031

-0.617714

-3.010111

H

-3.411047

1.564177

-1.123698

H

1.159486

-1.594375

-3.027646

H

0.551864

2.991356

-2.173735

H

0.886005

0.130979

-2.787264

H

2.042684

-0.412793

-4.014916

Ni

-0.277118

0.679125

-0.107430

IN19

-1.105173

3.751797

C

0.193755

-1.212285

-0.173076

C

-1.225172

2.238679

-0.478120

C

1.308172

-3.244119

-0.466348

C

-1.598693

3.577778

-0.449853

C

-0.070846

-3.521848

0.123100

C

-1.943971

1.365313

-1.276309

H

1.387120

-3.559448

-1.518151

C

-2.686596

3.997256

-1.217943

H

2.126348

-3.716294

0.088073

H

-1.059972

4.303336

0.159528

H

-0.637616

-4.277348

-0.431911

C

-3.035344

1.754703

-2.046399

H

-0.021314

-3.836711

1.176868

H

-1.657814

0.277392

-1.307717

N

-0.701420

-2.197520

0.027476

C

-3.403265

3.097674

-2.005969

N

1.385632

-1.776577

-0.385131

H

-2.982842

5.044943

-1.200418

C

-2.025158

-1.919058

0.485582

H

-3.589695

1.036631

-2.649027

C

-2.204627

-1.445791

1.794009

H

-4.253480

3.443579

-2.589703

C

-3.089365

-2.059899

-0.414262

O

0.984536

0.910034

1.180621

C

-3.500445

-1.107750

2.186072

C

1.427158

2.153384

1.650894

C

-4.367130

-1.709970

0.019386

C

0.346972

2.844804

2.479244

C

-4.570491

-1.234757

1.309243

H

0.094183

2.220870

3.347359

H

-3.662091

-0.731199

3.194727

H

0.676994

3.826722

2.846212

H

-5.204466

-1.800188

-0.670900

H

-0.565689

2.973933

1.888711

H

-5.571108

-0.957103

1.632568

C

2.619598

1.845824

2.563367

C

2.588746

-1.079437

-0.708908

H

3.416576

1.356136

1.988548

C

2.759170

-0.555347

-1.992988

H

3.022163

2.764551

3.009719

C

3.565446

-0.962277

0.287367

H

2.309310

1.173041

3.373880

C

3.971764

0.071665

-2.285734

C

1.917431

3.033793

0.504598

C

4.763419

-0.333379

-0.045474

H

2.384721

3.958607

0.869955

C

4.969000

0.173165

-1.324577

H

2.657658

2.469465

-0.078960

H

4.125312

0.484545

-3.281625

H

1.092851

3.296358

-0.166394

H

5.534071

-0.228015

0.717080

H

5.909751

0.661251

-1.569354

IN20 67

C

0.464052

-1.292964

-0.269197

C

-1.635123

1.908511

-0.783395

C

1.940595

-3.084624

-0.030109

C

-1.473796

3.041413

-1.584176

C

0.553182

-3.532541

0.412734

C

-2.813161

1.782522

-0.038794

H

2.239542

-3.527251

-0.992579

C

-2.429443

4.057524

-1.586242

H

2.722594

-3.306132

0.702709

H

-0.582458

3.148172

-2.204428

H

0.219874

-4.457403

-0.070507

C

-3.772165

2.792000

-0.042008

H

0.483796

-3.672450

1.502250

H

-2.970370

0.894501

0.579095

N

-0.270245

-2.387585

-0.002856

C

-3.576772

3.938920

-0.808200

N

1.755701

-1.633635

-0.199534

H

-2.277306

4.943853

-2.200333

C

-1.680310

-2.326790

0.234251

H

-4.673109

2.688031

0.560849

C

-2.147377

-1.832205

1.461858

H

-4.322799

4.731075

-0.808308

C

-2.546051

-2.751644

-0.781740

H

-1.322461

0.403313

-1.854765

C

-3.530292

-1.776827

1.649663

H

-0.896187

-0.324564

-1.901016

C

-3.918820

-2.666098

-0.555930

O

0.377528

0.964320

1.000443

C

-4.407273

-2.184098

0.652739

C

0.753737

2.240754

1.441632

H

-3.915525

-1.394963

2.593867

C

-0.428371

3.069519

1.954119

H

-4.605900

-2.981466

-1.339460

H

-1.073310

3.417750

1.142719

H

-5.480662

-2.124066

0.817523

H

-1.035780

2.453904

2.632505

C

2.858549

-0.756420

-0.411862

H

-0.075604

C

3.092393

-0.221780

-1.684134

C

1.521595

3.004519

0.364572

C

3.695078

-0.475719

0.678326

H

1.911338

3.957967

0.748343

C

4.198161

0.613051

-1.851456

H

2.368628

2.396833

0.017361

C

4.787272

0.364201

0.468095

H

0.874261

3.222978

-0.491740

C

5.040381

0.904548

-0.786943

C

1.699227

1.994364

2.623422

H

4.392650

1.036619

-2.835629

H

2.613886

1.498055

2.277179

H

5.434247

0.606259

1.310063

H

1.983472

2.935322

3.112650

H

5.895028

1.560653

-0.934039

H

1.208850

1.348846

3.364985

C

-2.010151

-3.268696

-2.082961

H

-1.297121

-2.568371

-2.537811

TS8

H

-1.476235

-4.219509

-1.956072

C

-0.500666

-1.300472

-0.265596

H

-2.820178

-3.439495

-2.798527

C

-0.572496

-3.537094

0.417922

C

-1.212282

-1.329792

2.518268

C

-1.960396

-3.111492

-0.052964

H

-0.415332

-2.050729

2.744282

H

-0.214997

-4.454890

-0.061686

H

-0.716591

-0.396461

2.193671

H

-0.523654

-3.681553

1.508101

H

-1.755226

-1.134694

3.448633

H

-2.251537

-3.591087

-0.999011

C

3.408371

-1.034299

2.039278

H

-2.749121

-3.308254

0.681320

H

2.334459

-0.985894

2.261075

N

-1.785316

-1.666030

-0.263145

H

3.730464

-2.080651

2.135489

N

0.246037

-2.379268

0.027647

3.950165

2.508637

H

3.939188

-0.467048

2.810605

C

-2.891356

-0.773730

-0.390197

C

2.177395

-0.501353

-2.837036

C

-3.529634

-0.362315

0.786401

H

1.815889

-1.537861

-2.842154

C

-3.297359

-0.345339

-1.656430

H

1.287905

0.143020

-2.790503

C

-4.617264

0.501100

0.669021

H

2.680574

-0.308246

-3.789862

C

-4.388613

0.521123

-1.731463

Ni

-0.410518

0.429213

-0.567579

C

-5.044799

0.938509

-0.580106

68

H

-5.119843

0.843729

1.572486

C

-1.458057

2.197841

2.746025

H

-4.721296

0.869201

-2.708218

H

-1.618445

3.184896

3.199651

H

-5.892926

1.615227

-0.655766

H

-2.439677

1.758652

2.532706

C

1.653031

-2.310798

0.279612

H

-0.941594

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3.476960

C

2.532404

-2.735673

-0.725291

C

-1.435465

3.088794

0.431769

C

2.105366

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1.512263

H

-2.361854

2.543337

0.202308

C

3.902146

-2.655312

-0.479689

H

-1.701648

4.090179

0.799258

C

3.485913

-1.759430

1.717923

H

-0.866795

C

4.375686

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0.735113

C

0.664974

3.052540

1.818540

H

4.598920

-2.974089

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H

1.294793

2.409457

2.449328

H

3.858429

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H

1.240857

3.326054

0.931388

H

5.446900

-2.118481

0.915769

H

0.445003

3.974456

2.374538

C

-2.563225

-0.776296

-2.889470

H

-1.568766

-0.312358

-2.935659

TS8p

H

-2.405916

-1.861903

-2.918261

C

0.42301500

0.69318400

0.30321000

H

-3.111659

-0.489387

-3.792107

C

0.53311400

2.28275800

2.01475200

C

-2.995333

-0.786048

2.119239

C

1.91632800

2.09958400

1.41416000

H

-3.007524

-1.876178

2.255783

H

0.21333700

3.32965400

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H

-1.954459

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2.204949

H

0.45242400

1.83823200

3.01896800

H

-3.578826

-0.346396

2.934635

H

2.21539400

2.94969500

0.77829600

C

1.157402

-1.307791

2.553093

H

2.69439900

1.94070700

2.16615000

H

0.690862

-0.361188

2.221710

N

1.72895600

0.90551900

0.56856700

H

0.338427

-2.012741

2.748366

N

-0.29550900

1.53121300

1.06639100

H

1.680695

-1.134605

3.498893

C

2.83828900

0.37503900

-0.16474700

C

2.015144

-3.247113

-2.035890

C

3.77800900

-0.42259900

0.51709600

H

1.477198

-4.197239

-1.921397

C

3.00860100

0.70798000

-1.52239500

H

1.313488

-2.539685

-2.495888

C

4.87118400

-0.91168900

-0.19734400

H

2.836324

-3.417887

-2.738698

C

4.11553900

0.18555700

-2.19237100

Ni

0.309685

0.403795

C

5.03777900

-0.62114200

-1.54301900

H

0.750560

-0.230450

-1.929408

H

5.60128000

-1.53754700

0.31242200

H

1.206744

0.622142

-1.812932

H

4.26240600

0.43028700

-3.24289000

C

2.395268

4.038924

-1.673032

H

5.89336300

-1.01722500

-2.08528300

C

1.439581

3.026159

-1.720820

C

-1.71178100

1.71056300

0.96465600

C

1.636052

1.831505

-1.025307

C

-2.19228000

2.64293400

0.02651200

C

2.846702

1.634248

-0.351287

C

-2.57150600

0.98238800

1.80369900

C

3.801685

2.644117

-0.299393

C

-3.57303700

2.80722100

-0.08401100

C

3.571676

3.852805

-0.953054

C

-3.94434400

1.19321400

1.66044900

H

2.222707

4.975269

-2.200519

C

-4.44279300

2.08619800

0.72215400

H

0.524394

3.178303

-2.292882

H

-3.97401800

3.51702200

-0.80602000

H

3.028922

0.687920

0.164352

H

-4.63473400

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2.29535600

H

4.727624

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0.251818

H

-5.51697600

2.22716400

0.62361600

H

4.318177

4.643463

-0.914731

C

2.09222600

1.66234600

-2.25980100

O

-0.386705

0.993388

1.029549

H

1.17436800

1.78005700

-1.67261000

C

-0.623879

2.304306

1.463249

C

3.66415100

-0.73238600

1.99568000

-0.591877

69

3.208497

-0.497410

H

2.64199100

-0.47443400

2.31349200

H

-2.30515600

5.38914400

-0.50094000

C

-2.05278000

0.04279500

2.87054100

C

-1.58295600

3.40316100

-2.30879300

H

-1.01805400

-0.22348900

2.61230800

H

-2.56942900

3.82409100

-2.54069000

C

-1.26901700

3.49728700

-0.81821000

H

-0.84477300

3.96957500

-2.89111500

H

-0.24086800

3.13458500

-0.67481300

H

-1.57260800

2.36279200

-2.65550600

Ni

-0.53797100

-0.55473000

C

-2.09205900

0.73943300

4.23232500

H

-0.55325900

0.42664500

-1.96428000

H

-1.53580100

1.68642900

4.23129800

-0.78072900

H

-1.14859800

-0.34967800

-2.15630300

H

-3.12635700

0.97294200

4.52037300

C

-2.36010900

-3.56625000

-3.24361000

H

-1.66656700

0.09399100

5.01056600

C

-1.44468000

-2.59929400

-2.82944900

C

-2.82440400

-1.27092600

2.91105800

C

-1.78649300

-1.67659100

-1.84027300

H

-2.37813100

-1.94067500

3.65746300

C

-3.08139000

-1.69355100

-1.31248500

H

-3.87630500

-1.12966600

3.19365300

C

-3.99671100

-2.65549200

-1.72488900

H

-2.75976800

-1.76509000

1.93494700

C

-3.63405000

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-2.68594800

C

4.66117800

0.10951700

H

-2.07845500

-4.29371900

-4.00269700

H

4.53337100

-0.05578400

3.87410500

H

-0.44733400

-2.57532100

-3.27184800

H

5.69101000

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H

-3.36111800

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-0.54954000

H

4.56408100

1.18398500

2.60060900

H

-4.99589700

-2.67707100

-1.29344300

C

3.88861100

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2.31229900

H

-4.35120000

-4.35028000

-3.00843000

H

4.93574900

-2.49895100

2.15531200

O

-0.62069900

-1.63118600

0.73108800

H

3.65220100

-2.40953900

3.36456500

C

-0.03686800

-2.89106800

0.83377200

H

3.25889200

-2.85928800

1.69608800

C

0.44087500

-3.02820500

2.28416200

H

0.96709200

-3.97609700

2.46776100

H

1.11331700

-2.19435000

2.52784800

IN21

H

-0.41919100

-2.97473000

2.96451600

C

-0.300001

-1.108707

-0.046600

C

1.15565400

-3.04275700

-0.11414300

C

-0.096864

-3.282079

0.813245

H

1.88381200

-2.23823000

0.05726400

C

-1.455437

-3.130052

0.154317

H

1.66452000

-4.00985500

0.01339400

H

0.447303

-4.176615

0.492204

H

0.81777000

-2.97274500

-1.15707000

H

-0.163492

-3.297618

1.913639

C

-1.04958000

-4.00691300

0.54794200

H

-1.498829

-3.632566

-0.826496

H

-1.93430900

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1.18524200

H

-2.284793

-3.496479

0.766631

H

-1.37718100

-3.98545500

-0.49734900

N

-1.533754

-1.674468

-0.039295

H

-0.61937000

-4.99800200

0.75268100

N

0.571923

-2.060308

0.362772

C

2.74065800

3.04142200

-2.38312800

C

-2.780963

-1.034038

-0.299016

H

3.02107300

3.44473800

-1.40135500

C

-3.687819

-0.895417

0.765807

H

3.65321800

2.99800800

-2.99241900

C

-3.099247

-0.593367

-1.592687

H

2.05205100

3.75259200

-2.85844300

C

-4.894723

-0.239367

0.527141

C

1.67478200

1.13272800

-3.62877500

C

-4.321228

0.051744

-1.787052

H

0.91660100

1.78744200

-4.07638500

C

-5.208602

0.240839

-0.736852

H

2.51978000

1.09294600

-4.32771100

H

-5.593342

-0.108837

1.352284

H

1.25142700

0.12340900

-3.55147600

H

-4.572679

0.404241

-2.786292

C

-1.30781100

4.95435300

-0.35468100

H

-6.153173

0.752467

-0.906586

H

-1.06401700

5.04887100

0.71067100

C

1.985810

-1.884875

0.419299

H

-0.59286800

5.56134900

-0.92422300

C

2.758204

-2.451839

-0.606353

70

2.79738700

C

2.559639

-1.166490

1.476794

H

-2.396139

1.713615

2.781452

C

4.141322

-2.285414

-0.560717

H

-1.555366

0.369763

1.962617

C

3.950560

-1.029557

1.486318

H

-0.734879

1.270343

3.252750

C

4.734455

-1.579268

0.480806

C

-1.887204

2.583654

0.266113

H

4.753640

-2.713114

-1.353148

H

-2.166517

1.654385

-0.249480

H

4.415428

-0.477511

2.302384

H

-2.801205

3.029589

0.684864

H

5.815320

-1.459250

0.508139

H

-1.474376

3.275228

-0.480232

C

-2.170588

-0.785836

-2.750755

H

-1.415622

0.011140

-2.787230

IN22

H

-1.612438

-1.727587

-2.681759

C

0.398482

-0.809735

-0.029000

H

-2.727175

-0.778489

-3.693785

C

1.581971

-2.431560

1.164562

C

-3.416858

-1.451015

2.133466

C

0.165074

-2.941373

0.910459

H

-3.872747

-2.444070

2.253753

H

2.357356

-3.148802

0.872214

H

-2.346082

-1.545754

2.344648

H

1.748978

-2.164245

2.220668

H

-3.850165

-0.804887

2.904310

H

0.142841

-3.773635

0.190661

C

1.722876

-0.513095

2.528287

H

-0.348061

-3.268300

1.822265

H

1.311075

0.437430

2.139725

N

-0.487197

-1.757298

0.342736

H

0.861004

-1.129696

2.816006

N

1.632862

-1.226969

0.329541

H

2.315928

-0.308058

3.425798

C

-1.903612

-1.610943

0.255909

C

2.109907

-3.189437

-1.739290

C

-2.566518

-0.984436

1.319490

H

1.710723

-4.164115

-1.426178

C

-2.582159

-2.087208

-0.870846

H

1.272084

-2.614266

-2.155899

C

-3.952606

-0.855050

1.244661

H

2.829813

-3.378813

-2.541729

C

-3.968386

-1.936413

-0.909802

Ni

0.351493

0.503462

C

-4.648772

-1.330707

0.139434

H

0.466064

-0.438236

-1.723174

H

-4.483310

-0.364103

2.058812

H

1.102752

1.318973

-2.970412

H

-4.514015

-2.295089

-1.781073

C

1.715739

3.959085

-0.929393

H

-5.729607

-1.220331

0.091268

C

1.124950

3.213281

-1.934942

C

2.816902

-0.438418

C

1.500132

1.877149

-2.126078

C

3.769336

-0.826530

-0.742459

C

2.510278

1.317022

-1.328602

C

3.005619

0.673446

1.043025

C

3.106196

2.079690

-0.322618

C

4.944329

-0.085010

-0.840519

C

2.695489

3.387058

-0.115226

C

4.197051

1.388964

0.910668

H

1.412272

4.991513

-0.766369

C

5.159029

1.013749

-0.016858

H

0.363443

3.656056

-2.573618

H

5.691257

-0.371365

-1.579207

H

2.852606

0.300404

-1.518122

H

4.361589

2.255449

1.549069

H

3.870440

1.628779

0.307670

H

6.080612

1.584861

-0.103190

H

3.140470

3.975370

0.684612

C

-1.834361

-2.708828

-2.010219

O

0.315638

1.742926

0.796197

H

-1.102109

-2.004554

-2.426484

C

-0.833702

2.296427

1.341152

H

-1.280270

-3.604606

-1.701197

C

-0.435679

3.613895

2.013731

H

-2.518037

-3.002496

-2.812476

H

-1.285021

4.084614

2.528621

C

-1.793088

-0.424545

2.473122

H

0.359593

3.423976

2.746143

H

-1.156701

-1.178665

2.955891

H

-0.046024

4.315695

1.265748

H

-1.127310

0.381200

2.131412

C

-1.423971

1.364252

2.402483

H

-2.463650

-0.011472

3.233046

-0.579431

71

0.210379

C

1.964548

1.122236

2.022801

C

2.687597

0.111673

-0.432577

H

1.207693

1.749950

1.527594

C

3.615563

0.874209

0.292014

H

1.432777

0.280018

2.482376

C

2.918073

-1.233379

-0.765882

H

2.420040

1.714000

2.823597

C

4.805343

0.258166

0.678840

C

3.510213

-1.987582

-1.653610

C

4.121493

-1.805962

-0.354509

H

3.491086

-2.944156

-1.114230

C

5.058230

-1.068884

0.357385

H

2.540331

-1.884240

-2.155746

H

5.541618

0.823298

1.248660

-2.420650

H

4.324460

-2.848298

-0.596610

H

5.990754

-1.533953

0.669464

H

4.287147

-2.061572

Ni

0.000105

0.754405

H

0.348010

-0.223162

-1.800228

C

-1.828942

3.181928

0.504071

O

-0.379825

2.445110

-0.497403

H

-0.767710

2.976229

0.300249

C

-1.614645

3.091387

-0.415790

C

-2.157990

-1.248815

-1.982073

C

-1.516706

4.380425

-1.230393

H

-1.244393

-1.440925

-1.396237

H

-2.448932

4.959725

-1.190202

C

1.917544

-2.061342

-1.545215

H

-0.698367

5.001430

-0.847718

H

1.040039

-1.432234

-1.754881

H

-1.298455

4.139826

-2.277973

C

3.329652

2.305365

0.691555

C

-2.748457

2.222756

-0.959393

H

2.379294

2.600827

0.221952

H

-2.529774

1.931550

-1.995682

Ni

-0.033394

-0.411823

1.198676

H

-2.847259

1.306752

-0.359834

H

0.225726

0.986879

1.484104

H

-3.712340

2.750543

-0.941387

O

-0.319553

-1.921275

2.049798

C

-1.883579

3.425725

1.050798

C

-1.531740

-2.504006

2.425999

H

-1.055407

4.019516

1.456740

C

-1.432386

-2.882945

3.902930

H

-2.816770

3.991075

1.176103

H

-2.342677

-3.386357

4.255485

H

-1.961313

2.498444

1.635566

H

-0.577489

-3.551107

4.058305

H

-1.273553

-1.981925

4.508006

C

-2.712240

-1.553663

2.221615

-0.780187

IN22p C

0.270223

0.498131

-0.309113

H

-2.553256

-0.632191

2.799546

C

1.364160

1.362490

-2.181706

H

-2.808867

-1.273623

1.162411

C

-0.057596

1.906916

-2.137367

H

-3.660572

-2.005690

2.545059

H

2.126880

2.139229

-2.313840

C

-1.725767

-3.762276

1.580865

H

1.499684

0.603772

-2.971273

H

-0.889967

-4.454336

1.741674

H

-0.080359

2.962193

-1.818925

H

-2.663074

-4.280748

1.824767

H

-0.594691

1.826311

-3.088329

H

-1.740156

-3.492796

0.515733

N

-0.666195

1.052658

-1.110578

C

-2.164601

4.561136

-0.058151

N

1.479622

0.738980

-0.861432

H

-2.040396

4.597678

-1.147591

C

-2.072016

1.036919

-0.857970

H

-3.203919

4.836573

0.163211

C

-2.830319

-0.044361

-1.350086

H

-1.519746

5.328601

0.386520

C

-2.655153

2.093487

-0.146925

C

-1.998529

3.146796

2.022152

C

-4.213000

0.008702

-1.184259

H

-1.351020

3.892964

2.498798

C

-4.043838

2.095527

0.001961

H

-3.033513

3.367475

2.313212

C

-4.817217

1.075485

-0.528316

H

-1.734279

2.159113

2.419836

H

-4.830575

-0.806796

-1.552432

C

4.414776

3.262123

0.205596

H

-4.521624

2.906232

0.550269

H

5.380162

3.049408

0.682510

H

-5.898304

1.095139

-0.410188

H

4.560475

3.192220

-0.879405

72

H

4.152675

4.298651

0.449767

C

3.729379

-1.789945

-1.162671

C

3.135533

2.409631

2.203727

C

3.781901

-1.639339

1.242222

H

4.055432

2.142380

2.739964

C

4.448468

-1.716852

0.024617

H

2.867856

3.434279

2.490278

H

4.251162

-1.824723

-2.117935

H

2.340096

1.734864

2.542185

H

4.344517

-1.559550

2.171177

C

2.494082

-2.503612

-2.889401

H

5.535708

-1.706651

-0.000417

H

2.840152

-1.649912

-3.485924

C

-3.334022

-0.900301

-2.362362

H

3.349049

-3.178349

-2.752168

H

-2.296983

-0.659810

-2.630045

H

1.736887

-3.043829

-3.471505

H

-3.390537

-1.992789

-2.264701

C

1.426804

-3.261709

-0.736457

H

-3.980696

-0.609725

-3.196119

H

2.248615

-3.959795

-0.528622

C

-2.379334

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H

0.982936

-2.955977

0.221039

H

-2.099860

-0.739238

2.680065

H

0.665221

-3.812153

-1.306517

H

-1.439708

0.831644

2.240676

C

-1.745517

-0.994836

-3.431795

H

-2.859166

0.736124

3.313594

H

-2.627778

-0.782571

-4.050504

C

1.653052

-1.495559

2.587676

H

-1.054750

-0.150779

-3.531537

H

1.107653

-0.540730

2.596641

H

-1.247179

-1.880852

-3.846608

H

0.906224

-2.284471

2.743806

C

-3.005525

-2.514381

-1.917053

H

2.342938

-1.506990

3.437218

H

-3.866624

-2.462622

-2.597040

C

1.545298

-1.794746

-2.424684

H

-2.403791

-3.378325

-2.224205

H

0.811039

-2.609143

-2.470245

H

-3.380447

-2.709488

-0.905046

H

0.979573

-0.855746

-2.511277

H

2.201061

-1.881421

-3.296491

Ni

0.108521

0.998889

-0.204313

TS9

2.434889

C

-0.531264

-0.711069

-0.025749

O

0.787216

2.668899

-0.084082

C

-0.479914

-3.062764

0.182671

H

0.662221

1.677810

0.979485

C

-1.913695

-2.576550

0.378555

C

2.171131

2.968045

-0.195853

H

-0.350468

-3.621770

-0.757418

C

2.917778

1.918809

-1.014282

H

-0.122731

-3.700061

1.000899

H

2.884632

0.940429

-0.517227

H

-2.638450

-3.092954

-0.262042

H

2.455873

1.815648

-2.005656

H

-2.252537

-2.681842

1.421531

H

3.971319

2.200775

-1.151042

N

-1.809638

-1.156959

0.022167

C

2.230590

4.318587

-0.901155

N

0.260518

-1.798633

0.133869

H

1.684947

5.071428

-0.321226

C

-2.954275

-0.307426

0.053875

H

3.268479

4.653037

-1.026718

C

-3.273687

0.373092

1.236297

H

1.763763

4.244589

-1.890211

C

-3.737887

-0.199212

-1.100958

C

2.786072

3.076805

1.195735

C

-4.422702

1.163328

1.246867

H

3.833095

3.402401

1.146757

C

-4.879376

0.599456

-1.050617

H

2.222649

3.796990

1.800854

C

-5.222276

1.272464

0.115864

H

2.756637

2.100199

1.700256

H

-4.685125

1.701384

2.156534

H

-5.497317

0.697243

-1.941850

H

-6.115525

1.892622

0.141305

C

1.683807

-1.753636

0.086723

C

0.351147

0.318451

-0.48449

C

2.334862

-1.804701

-1.151802

C

0.091572

1.445411

-2.53081

C

2.388286

-1.653385

1.292638

C

1.542862

1.010713

-2.38717

TS9p

73

H

-0.35548

1.186651

-3.49713

C

-2.85291

-0.29553

3.3921

H

-0.02471

2.531533

-2.38122

H

-3.82166

-0.68743

3.728098

H

1.787963

0.154818

-3.04014

H

-2.44944

0.356169

4.177174

H

2.264412

1.811346

-2.58652

H

-3.02522

0.308376

2.488821

N

1.58325

0.593193

-0.98144

C

2.849246

-3.03139

-2.33359

N

-0.53879

0.706283

-1.43111

H

3.316208

-2.35695

-3.06169

C

2.781957

0.080917

-0.40022

H

3.634106

-3.68919

-1.93887

C

3.62303

0.973595

0.283579

H

2.129824

-3.665

-2.86736

C

3.08218

-1.28423

-0.526

C

1.495406

-3.20147

-0.21541

C

4.793268

0.46605

0.845183

H

0.750518

-3.83803

-0.71323

C

4.264498

-1.74711

0.054038

H

2.239045

-3.85733

0.255915

C

5.11266

-0.88196

0.730037

H

0.988109

-2.6444

0.587132

H

5.461739

1.130115

1.389147

C

-1.44431

-1.7152

-3.41614

H

4.520183

-2.80331

-0.02024

H

-2.31599

-1.68604

-4.08368

H

6.029586

-1.2608

1.176409

H

-0.82557

-0.83889

-3.63613

C

-1.95169

0.672473

-1.23474

H

-0.85703

-2.60882

-3.6671

C

-2.64631

-0.51437

-1.54267

C

-2.66127

-3.05619

-1.71006

C

-2.60072

1.803673

-0.72384

H

-3.51021

-3.16192

-2.39906

C

-4.03186

-0.51094

-1.39648

H

-2.0017

-3.91565

-1.88089

C

-3.99098

1.758459

-0.5929

H

-3.04235

-3.12314

-0.68467

C

-4.70186

0.620127

-0.94055

C

-2.23205

4.261803

-1.09368

H

-4.59854

-1.411

-1.62375

H

-2.08471

4.095842

-2.16818

H

-4.51832

2.627359

-0.20038

H

-3.28962

4.514495

-0.94298

H

-5.78439

0.601736

-0.83534

H

-1.63917

5.135181

-0.79613

C

2.149306

-2.25485

-1.22136

C

-2.04031

3.285782

1.220316

H

1.33968

-1.67734

-1.68809

H

-1.46209

4.160727

1.542437

C

3.214644

2.418758

0.477302

H

-3.09454

3.473868

1.461489

H

2.598614

2.713242

-0.38629

H

-1.70261

2.419407

1.802927

C

-1.84149

3.034755

-0.27268

C

4.396721

3.377734

0.55581

H

-0.7669

2.848959

-0.41557

H

4.96967

3.235659

1.481202

C

-1.89139

-1.76404

-1.95561

H

5.084767

3.254474

-0.28882

H

-0.98989

-1.79652

-1.32288

H

4.041502

4.414659

0.559805

Ni

-0.07667

-0.42646

1.140056

C

2.338598

2.547005

1.726267

O

-0.58409

-0.90172

2.814883

H

1.453034

1.898246

1.675259

H

-0.78745

0.378637

2.140683

H

2.91049

2.257309

2.618172

C

-1.87346

-1.42669

3.092259

H

2.004131

3.584039

1.859994

C

-2.39689

-2.25657

1.923392

H

-2.55547

-1.61048

1.048681

IN23

H

-1.66763

-3.03357

1.653601

C

0.533301

-0.674722

-0.044062

H

-3.35122

-2.74342

2.171264

C

0.500216

-3.046300

-0.034070

C

-1.69218

-2.30833

4.322168

C

1.926007

-2.570980

0.217053

H

-1.31253

-1.71253

5.159909

H

0.153194

-3.785416

0.699144

H

-2.64056

-2.77337

4.620797

H

0.386384

-3.490910

-1.037221

H

-0.96475

-3.10056

4.110149

H

2.237800

-2.739816

1.262290

74

H

2.665220

-3.056422

-0.431871

H

-2.344638

4.642973

-1.461149

N

1.820529

-1.139082

-0.068296

C

-2.503378

2.699283

1.401073

N

-0.247209

-1.794450

0.073500

H

-3.556024

2.871831

1.657811

C

2.964285

-0.297040

0.022149

H

-2.245248

1.656235

1.619928

C

3.713271

-0.056438

-1.136200

H

-1.889004

3.350588

2.037712

C

3.332475

0.240971

1.263021

C

-3.040452

2.037506

-0.952419

C

4.866926

0.719819

-1.030944

H

-2.784884

0.998631

-0.707960

C

4.493965

1.009680

1.330660

H

-4.116978

2.184404

-0.801620

C

5.260741

1.242917

0.194961

H

-2.803675

2.213334

-2.008448

H

5.455910

0.917612

-1.925632

H

4.793238

1.431890

2.289383

TS10

H

6.165841

1.842706

0.264118

C

-1.003108

0.714171

0.706935

C

-1.668085

-1.757736

0.041537

C

-0.846230

1.764342

2.794716

C

-2.359723

-1.770403

1.260567

C

-2.300991

1.738813

2.377105

C

-2.343912

-1.731108

-1.186571

H

-0.623392

1.024738

3.582100

C

-3.753953

-1.767656

1.234959

H

-0.500614

2.745237

3.137099

C

-3.739194

-1.737164

-1.173320

H

-2.979666

1.356183

3.148418

C

-4.441340

-1.759330

0.026286

H

-2.663933

2.730921

2.058278

H

-4.301623

-1.771218

2.176654

N

-2.249022

0.837213

1.222490

H

-4.275810

-1.712270

-2.121150

N

-0.174220

1.362076

1.551057

H

-5.529173

-1.764081

0.019138

C

-3.461789

0.294251

0.709347

C

2.458401

0.050885

2.463346

C

-4.178908

0.972849

-0.277868

H

1.504073

0.577004

2.309275

C

-3.935795

-0.892246

1.289877

H

2.200617

-1.002322

2.636141

C

-5.382306

0.414835

-0.719488

H

2.937380

0.438961

3.368255

C

-5.145494

-1.408634

0.834747

C

3.250529

-0.588087

-2.458025

C

-5.861903

-0.765309

-0.170655

H

3.250347

-1.685458

-2.487132

H

-5.943661

0.925191

-1.502010

H

2.220538

-0.266971

-2.661738

H

-5.515808

-2.339914

1.262688

H

3.893995

-0.233635

-3.269833

H

-6.798795

C

-1.583820

-1.604076

-2.469538

C

1.255925

1.327952

1.545405

H

-1.026733

-0.654634

-2.472758

C

1.927602

0.117798

1.764329

H

-0.842954

-2.401990

-2.604549

C

1.932975

2.545935

1.390942

H

-2.258374

-1.620378

-3.331732

C

3.324410

0.153490

1.804670

C

-1.602944

-1.722992

2.552172

C

3.324489

2.535817

1.445207

H

-0.887596

-2.550163

2.646778

C

4.015104

1.345477

1.642746

H

-1.014031

-0.796596

2.611023

H

3.868225

-0.781763

1.929936

H

-2.282348

-1.760649

3.409997

H

3.864406

3.472298

1.301951

Ni

-0.091325

0.979677

-0.181384

H

5.103261

1.335439

1.650694

-1.189337

-0.527191

O

-0.859681

2.755778

-0.381258

C

-3.128363

-1.592319

2.335469

H

-0.313279

3.356368

0.144566

H

-2.168884

-1.881046

1.883692

C

-2.260761

2.990436

-0.069396

H

-2.919933

-0.951857

3.204006

C

-2.565765

4.439497

-0.407605

H

-3.642898

-2.490910

2.693455

H

-3.622745

4.663574

-0.223050

C

-3.710055

2.286928

-0.824782

H

-1.968840

5.122596

0.212194

H

-4.240644

3.122495

-0.346471

75

H

-2.636680

2.439033

-0.669164

H

-2.970050

-3.674603

-2.454131

H

-3.907347

2.356620

-1.901043

H

-3.603482

-2.394741

-1.376427

C

1.189410

3.821812

1.130004

C

-0.317956

-3.446895

-1.702495

H

0.396767

3.675110

0.385111

H

0.572140

-3.394091

-1.063750

H

0.718370

4.228520

2.037482

H

-0.466886

-4.478156

-2.056703

H

1.870492

4.589703

0.746558

H

-0.097774

-2.818887

-2.574545

C

1.206949

-1.183946

1.917493

H

0.241708

-1.081891

2.431035

IN24

H

1.009873

-1.608864

0.919958

C

-0.693738

1.132334

-0.456848

H

1.829268

-1.896287

2.469212

C

-0.947432

3.463276

-0.345830

Ni

-0.633257

-0.220585

-0.957490

C

-2.221474

2.850292

-0.927057

C

4.563506

-0.990226

-1.068668

H

-1.104686

3.870732

0.666692

C

3.386862

-1.734393

-0.712525

H

-0.534228

4.266526

-0.969572

C

3.640789

-2.871592

0.127654

H

-3.131772

3.163690

-0.400310

C

4.909323

-3.187621

0.588575

H

-2.350202

3.092398

-1.994160

C

6.025410

-2.416938

0.247123

N

-1.977883

1.417326

-0.756406

C

5.822936

-1.320032

-0.597346

N

-0.046823

2.310763

-0.302222

H

4.428549

-0.123653

-1.720075

C

-3.014173

0.441707

-0.841381

H

2.779140

-3.480154

0.409944

C

-3.211483

-0.262155

-2.033079

H

5.036902

-4.060628

1.233526

C

-3.787921

0.205817

0.302689

H

7.019486

-2.671873

0.611528

C

-4.231841

-1.213313

-2.071273

H

6.677473

-0.705532

-0.892372

C

-4.800127

-0.749724

0.223773

O

2.216480

-1.402240

-1.089428

C

-5.022190

-1.453802

-0.954332

C

0.250888

1.376847

-1.882498

H

-4.391735

-1.777177

-2.989724

C

-0.487306

2.420447

-2.452620

H

-5.398318

-0.957852

1.110569

C

1.621250

1.550415

-1.659157

H

-5.809516

-2.204278

-0.998634

C

0.114873

3.643076

-2.739013

C

1.275056

2.402481

0.232094

H

-1.538733

C

1.467890

2.266491

1.615616

2.263785

-2.694101

C

2.222235

2.772757

-1.950481

C

2.341499

2.610655

-0.650731

H

2.186864

0.687644

-1.291448

C

2.771370

2.382160

2.103198

C

1.473030

3.820769

-2.481024

C

3.627025

2.719787

-0.122181

H

-0.468977

4.451782

-3.177613

C

3.840741

2.610732

1.246611

H

3.287884

2.902041

-1.760459

H

2.940978

2.269614

3.173419

H

1.950699

4.772391

-2.712482

H

4.466699

2.863732

-0.801227

O

-1.307874

-1.776457

-0.219301

H

4.850153

2.687073

1.646917

C

-1.549385

-2.940065

-0.947255

C

-3.456686

0.890355

1.589492

H

-0.072327

0.153797

-2.338046

H

-2.458862

0.526934

1.893284

H

-0.497975

-0.882140

-2.307562

H

-3.414788

1.984551

1.496129

C

-1.945926

-4.009732

0.081998

H

-4.187497

0.643220

2.367841

H

-2.869231

-3.718777

0.601842

C

-2.313135

-0.037548

-3.209145

H

-2.111590

-4.988891

-0.388788

H

-2.275210

1.019829

-3.502832

H

-1.143734

-4.109017

0.826212

H

-1.284514

-0.334721

-2.957575

C

-2.715810

-2.745198

-1.921709

H

-2.646768

-0.619861

-4.074766

H

-2.453281

-1.980808

-2.666178

C

2.113800

76

2.620912

-2.129685

H

1.747106

1.633238

-2.445637

N

-2.130705

1.422100

-0.487998

H

1.360256

3.358186

-2.435735

N

-0.231854

2.181766

0.267365

H

3.043227

2.837505

-2.666995

C

-3.188554

0.493747

-0.702514

C

0.333294

1.925229

2.527722

C

-3.628019

0.292489

-2.017787

H

-0.522480

2.604119

2.406903

C

-3.779588

-0.170750

0.383265

H

-0.035509

0.901259

2.303939

C

-4.700166

-0.569130

-2.242799

H

0.652596

1.969816

3.575185

C

-4.855585

-1.021220

0.116369

Ni

0.068696

-0.511630

-0.324851

C

-5.315857

-1.218249

-1.179074

C

3.149355

-1.107108

-0.417191

H

-5.042770

-0.736329

-3.263851

C

2.282670

-2.196485

-0.700824

H

-5.327070

-1.542691

0.949219

C

2.901430

-3.376699

-1.191489

H

-6.153143

-1.889917

-1.362058

C

4.270588

-3.449168

-1.397653

C

1.106744

2.213485

0.740583

C

5.102427

-2.361152

-1.126437

C

1.367734

1.840341

2.069253

C

4.517486

-1.195215

-0.630560

C

2.133519

2.606238

-0.129451

H

2.705906

-0.193044

-0.018141

C

2.691318

1.885822

2.512016

H

2.253950

-4.225878

-1.408174

C

3.439748

2.655306

0.357779

H

4.700588

-4.375879

-1.782570

C

3.718649

2.294322

1.670104

H

6.177170

-2.423638

-1.290665

H

2.909489

1.586613

3.537001

H

5.141270

-0.329822

-0.397730

H

4.244754

2.946405

-0.317330

O

0.997030

-2.163188

-0.512450

H

4.744003

2.318993

2.035143

O

-0.798224

-0.761399

1.401774

C

-3.251516

-0.034344

1.776147

C

-0.826540

-1.956811

2.103587

H

-2.356117

-0.673402

1.910432

H

0.597732

-0.122773

-1.654361

H

-2.938091

0.991895

2.007121

C

-1.760325

-1.769440

3.309701

H

-4.013610

-0.332670

2.506281

H

-1.777899

-2.656213

3.961274

C

-2.919444

0.962285

-3.155688

H

-1.431236

-0.904931

3.905812

H

-3.030011

2.054846

-3.129757

H

-2.786949

-1.576234

2.965391

H

-1.843397

0.751694

-3.110527

C

0.570813

-2.318653

2.620959

H

-3.305975

0.609411

-4.118353

H

0.572639

-3.251159

3.207194

C

1.840136

2.893743

-1.570519

H

1.252018

-2.428135

1.770802

H

1.157047

2.136729

-1.977970

H

0.942156

-1.505698

3.262989

H

1.369894

3.877097

-1.714530

C

-1.382626

-3.091546

1.234888

H

2.760912

2.874429

-2.163758

H

-2.357567

-2.778955

0.829819

C

0.275345

1.357920

2.967910

H

-0.699222

-3.278899

0.400014

H

-0.629724

1.973433

2.870955

H

-1.521017

-4.022031

1.808465

H

-0.010194

0.320518

2.693683

H

0.599710

1.374552

4.015389

Ni

-0.221942

-0.613642

0.029701

TS11 C

-0.865608

1.026812

-0.117651

C

2.894819

-0.643001

-1.104030

C

-1.030426

3.385516

0.079920

C

2.138237

-1.641667

-1.755295

C

-2.426696

2.804936

-0.124396

C

2.790466

-2.410440

-2.742705

H

-0.964493

4.044836

0.956481

C

4.122969

-2.188191

-3.059810

H

-0.696782

3.960142

-0.801736

C

4.856226

-1.188285

-2.419498

H

-3.027727

2.847967

0.801594

C

4.223918

-0.422824

-1.441585

H

-2.994117

3.318041

-0.912997

H

2.411700

-0.055095

-0.321669

77

H

2.211195

-3.183054

-3.245906

C

4.428385

-1.505908

0.191555

H

4.598265

-2.803264

-3.824896

C

4.854462

-0.552462

-0.724364

H

5.900748

-1.015365

-2.673406

H

4.308183

0.677952

-2.406947

H

4.772910

0.360033

-0.915825

H

5.107895

-1.874175

0.960383

O

0.863764

-1.869600

-1.482929

H

5.874875

-0.175133

-0.681577

H

0.226432

-0.698251

-1.398349

C

-2.481705

-0.156646

-2.394539

O

-0.470893

-1.470726

1.738849

H

-1.688344

0.574331

-2.124575

C

0.210451

-2.595916

2.156026

H

-1.995055

-0.994115

-2.911783

C

-0.202857

-2.893727

3.603536

H

-3.187630

0.314596

-3.089073

H

-1.290865

-3.037295

3.650893

C

-2.434888

-2.682202

1.958089

H

0.288723

-3.790725

4.010575

H

-2.311315

-3.702918

1.570292

H

0.051215

-2.035594

4.241943

H

-1.428644

-2.295157

2.160551

C

1.727004

-2.368374

2.110706

H

-2.980484

-2.748663

2.905520

H

2.043787

-2.177555

1.077009

C

2.646341

-2.991956

1.163496

H

1.986573

-1.485736

2.714194

H

1.626098

-2.761534

1.496567

H

2.294711

-3.230858

2.494038

H

2.637017

-4.012682

0.753566

C

-0.142092

-3.799055

1.271879

H

3.300100

-3.001026

2.043204

H

0.359649

-4.724358

1.597152

C

1.702860

-0.000569

-2.775040

H

-1.228452

-3.960031

1.299170

H

1.160567

-0.813840

-3.278605

H

0.144914

-3.584634

0.233919

H

0.940964

0.641436

-2.281456

H

2.229888

0.588204

-3.536086

Ni

-0.035184

0.525088

0.463166

IN25 C

-0.119603

-1.172628

-0.337292

C

0.266796

0.233486

2.361589

C

0.497252

-3.242071

-1.336267

C

-0.174635

1.603639

2.129583

C

-1.029470

-3.158616

-1.275802

C

0.750530

2.667202

2.345260

H

0.876495

-3.412028

-2.353990

C

2.078791

2.428438

2.586630

H

0.891160

-4.047981

-0.695391

C

2.542899

1.089881

2.724600

H

-1.481302

-3.074132

-2.278152

C

1.659842

0.045255

2.665202

H

-1.484914

-4.029994

-0.783934

H

-0.451813

-0.486441

N

-1.241650

-1.933646

-0.504620

H

0.364644

3.686206

2.290822

N

0.897069

-1.925432

-0.842550

H

2.776102

3.259624

2.683420

C

-2.543414

-1.433780

-0.221869

H

3.597085

0.899825

2.927839

C

-3.151625

-1.794115

0.987479

H

2.012542

-0.964185

2.887070

C

-3.173592

-0.583636

-1.143136

O

-1.532984

1.926959

2.326945

C

-4.417013

-1.284363

1.277769

H

-2.002438

1.570054

1.560623

C

-4.439231

-0.091488

-0.814738

O

-0.376151

1.631477

-1.152446

C

-5.055764

-0.433914

0.382486

C

-0.329565

2.989073

-1.373930

H

-4.891838

-1.547888

2.222471

C

-0.626833

3.252031

-2.861702

H

-4.935605

0.580616

-1.514401

H

-1.633391

2.888293

-3.112424

H

-6.039206

-0.032292

0.621329

H

-0.572599

4.321418

-3.118977

C

2.247290

-1.483786

-0.815574

H

0.093829

2.707689

-3.487765

C

2.660427

-0.530117

-1.758659

C

1.065963

3.544544

-1.058354

C

3.118845

-1.984554

0.159272

H

1.330537

3.318393

-0.018992

C

3.977196

-0.073173

-1.690001

H

1.805581

3.045241

-1.702122

78

2.770539

H

1.139947

4.631781

-1.222722

H

2.085783

-1.152799

3.446961

C

-1.399145

3.715304

-0.546917

H

2.730925

0.232048

2.559217

H

-1.439008

4.796586

-0.754189

C

1.104735

-3.922686

-1.258366

H

-2.378988

3.273895

-0.789274

H

0.288529

-4.348359

-0.661257

H

-1.229000

3.564394

0.524822

H

0.632032

-3.299730

-2.030414

H

1.610197

-4.744849

-1.774245

Ni

0.193981

0.164707

-0.982925

IN33 C

-0.552082

-1.170808

0.135556

C

3.118161

1.241777

-0.765021

C

-0.496158

-2.879596

1.744866

C

2.106667

2.020968

-1.364780

C

-1.934829

-2.636317

1.327329

C

2.225989

3.421072

-1.281931

H

-0.194880

-3.932265

1.706534

C

3.292914

4.006366

-0.616087

H

-0.281085

-2.494444

2.753550

C

4.276580

3.224691

-0.009062

H

-2.328780

-3.440067

0.684185

C

4.179350

1.838284

-0.093359

H

-2.622728

-2.506839

2.168515

H

3.050078

0.154099

-0.833306

N

-1.816405

-1.397797

0.540946

H

1.435616

4.020988

-1.729507

N

0.230834

-2.088161

0.744568

H

3.353827

5.092157

-0.556717

C

-3.001763

-0.785220

0.034105

H

5.106978

3.691215

0.516163

C

-3.753262

0.015005

0.905023

H

4.942095

1.207063

0.364209

C

-3.399792

-1.029725

-1.286208

O

1.064549

1.476131

-1.975845

C

-4.941297

0.564631

0.427252

C

-0.549822

1.533984

0.063514

C

-4.590948

-0.451978

-1.727069

C

0.136802

2.107452

1.133895

C

-5.359442

0.333713

-0.877409

C

-1.757903

2.097869

-0.346973

H

-5.529134

1.201772

1.086155

C

-0.396994

3.205896

1.809514

H

-4.913968

-0.628058

-2.751863

H

1.125252

1.741713

1.411834

H

-6.286711

0.773725

-1.237170

C

-2.287915

3.197589

0.326275

C

1.638315

-2.242021

0.561183

H

-2.295497

1.686132

-1.201277

C

2.077230

-3.145254

-0.421604

C

-1.615473

3.748017

1.414078

C

2.533550

-1.546031

1.381159

H

0.153715

3.646766

2.638938

C

3.448734

-3.302793

-0.604837

H

-3.232159

3.626123

-0.008414

C

3.900704

-1.737677

1.167386

H

-2.030945

4.605889

1.939146

C

4.356188

-2.598721

0.179935

H

1.056390

-0.612205

-2.319173

H

3.805524

-3.991353

-1.368986

H

0.733116

-1.262965

-2.055117

H

4.609303

-1.190269

1.787306

H

5.424259

-2.728907

0.022965

TS17

C

-2.559538

-1.842137

-2.224850

C

0.756540

1.058368

-0.394860

H

-1.696193

-1.259351

-2.576202

C

1.034323

3.380290

-0.232362

H

-2.160861

-2.751220

-1.755489

C

2.408107

2.716400

-0.244974

H

-3.138059

-2.141685

-3.104341

H

0.826244

3.947789

-1.151980

C

-3.259045

0.333405

H

0.886489

4.052338

0.620280

H

-3.310720

-0.529758

2.282440 2.960011

H

3.070883

3.101893

-1.028465

H

-2.214386

0.670630

2.249107

H

2.927304

2.812289

0.719239

H

-3.855755

1.135119

2.728288

N

2.073579

1.309701

-0.502468

C

2.068413

-0.637099

2.477219

N

0.130284

2.226593

-0.153417

H

1.050965

-0.265367

2.311422

C

3.087576

0.313020

-0.648883

79

C

3.789854

-0.119815

0.484386

H

-4.977928

-0.582392

0.251226

C

3.352388

-0.190314

-1.929995

O

-0.995101

-2.242637

-1.200715

C

4.762889

-1.104678

0.311079

C

0.337065

-1.057352

1.122644

C

4.326734

-1.180059

-2.055411

C

-0.326505

-0.647313

2.279833

C

5.025113

-1.636577

-0.943997

C

1.340661

-2.025336

1.236048

H

5.303631

-1.466319

1.184540

C

0.021914

-1.170908

3.526427

H

4.538196

-1.589482

-3.041787

H

-1.145117

0.070642

2.215506

H

5.780339

-2.410801

-1.058902

C

1.690768

-2.549403

2.478422

C

-1.273457

2.391849

0.043886

H

1.859575

-2.378182

0.342442

C

-2.144680

2.376176

-1.053863

C

1.038707

-2.114516

3.630475

C

-1.735253

2.606596

1.354538

H

-0.510266

-0.841933

4.418458

C

-3.513113

2.506504

-0.805228

H

2.478739

-3.299146

2.545982

C

-3.108320

2.726424

1.556484

H

1.313829

-2.519386

4.602435

C

-3.993597

2.668100

0.485782

H

-0.430146

-0.385672

-2.267091

H

-4.203231

2.475238

-1.647157

H

-0.787194

-1.303305

-2.003045

H

-3.482489

2.868432

2.569105

H

-5.063518

2.757785

0.659919

IN34

C

2.614822

0.319263

-3.130637

C

-0.761851

-1.221561

-0.030149

H

1.560113

0.014577

-3.111947

C

-0.897166

-3.176155

1.259713

H

2.626193

1.416226

-3.177322

C

-2.293444

-2.794707

0.779975

H

3.062928

-0.063451

-4.052725

H

-0.628523

-4.214091

1.030809

C

3.513098

0.429348

1.850954

H

-0.777745

-3.020698

2.343201

H

4.044207

1.375959

2.023840

H

-2.672664

-3.481172

0.007342

H

2.442317

0.602965

2.008590

H

-3.034690

-2.749314

1.586110

H

3.842999

-0.274656

2.621107

N

-2.066268

-1.465808

0.204861

C

-0.790532

2.733922

2.512932

N

-0.051623

-2.242283

0.509383

H

0.108281

2.121619

2.381701

C

-3.145262

-0.587346

-0.112771

H

-0.472552

3.776907

2.650936

C

-3.621061

0.262318

0.895268

H

-1.273722

2.421163

3.444968

C

-3.700474

-0.608329

-1.398163

C

-1.668701

2.217357

-2.465991

C

-4.677454

1.118218

0.584061

H

-0.586514

2.354005

-2.564371

C

-4.748711

0.270476

-1.670497

H

-1.891574

1.209673

-2.838562

C

-5.233488

1.127248

-0.689123

H

-2.172695

2.935647

-3.122406

H

-5.052119

1.794304

1.351164

Ni

-0.075557

-0.564623

-0.644519

H

-5.187440

0.274677

-2.667215

C

-3.055479

-1.277230

-0.396893

H

-6.052273

1.805666

-0.918753

C

-2.309938

-2.349559

-0.904118

C

1.370379

-2.231275

0.643981

C

-2.950147

-3.573295

-1.132589

C

2.150514

-2.805770

-0.369849

C

-4.304194

-3.715153

-0.862574

C

1.946856

-1.672161

1.794106

C

-5.048080

-2.644513

-0.369409

C

3.538556

-2.753862

-0.241804

C

-4.414576

-1.428151

-0.140049

C

3.339587

-1.633648

1.878928

H

-2.556261

-0.326770

-0.196658

C

4.130505

-2.163162

0.868090

H

-2.358224

-4.397881

-1.523074

H

4.156411

-3.192248

-1.024586

H

-4.786128

-4.674710

-1.041423

H

3.800344

-1.182281

2.756423

H

-6.109267

-2.761255

-0.162258

H

5.214656

-2.124122

0.950661

80

C

-3.175064

-1.539869

-2.446998

C

0.960577

1.087907

-0.086113

H

-2.102899

-1.372575

-2.618878

C

1.193773

3.285667

-0.887941

H

-3.293114

-2.590685

-2.150349

C

2.522298

2.548463

-1.052842

H

-3.707697

-1.401441

-3.393193

H

0.808661

3.706481

-1.824386

C

-2.977018

0.298589

H

1.247209

4.098342

-0.149703

H

-2.851408

-0.702328

2.681314

H

2.777695

2.356967

-2.105765

H

-1.977341

0.751468

2.176242

H

3.369985

3.067449

-0.590198

2.247437

H

-3.570171

0.898334

2.944829

N

2.255770

1.269161

-0.371801

C

1.108504

-1.160519

2.927661

N

0.309848

2.215169

-0.399585

H

0.198539

-0.658809

2.578849

C

3.252216

0.247159

-0.303449

H

0.810332

-1.979929

3.596613

C

4.154158

0.268132

0.767457

H

1.668755

-0.439547

3.532104

C

3.305096

-0.722141

-1.312571

C

1.512081

-3.462131

-1.554039

C

5.147161

-0.708212

0.807004

H

0.798079

-4.237660

-1.247999

C

4.315766

-1.681985

-1.235079

H

0.949054

-2.727549

-2.144868

C

5.229789

-1.673917

-0.190015

H

2.266385

-3.931556

-2.193701

H

5.854348

-0.711442

1.634746

Ni

-0.056402

0.125340

-1.002014

H

4.375465

-2.445946

-2.008492

C

3.168746

0.770253

-1.684837

H

6.010258

-2.430198

-0.147504

C

2.153989

1.719077

-1.715326

C

-1.101645

2.381549

-0.260834

C

2.312401

2.974729

-1.147406

C

-1.921676

2.028907

-1.339069

C

3.526521

3.288869

-0.548973

C

-1.611939

2.872205

0.947574

C

4.564848

2.360910

-0.524105

C

-3.299548

2.185222

-1.183367

C

4.382267

1.103805

-1.091582

C

-2.995100

3.003366

1.065223

H

2.992914

-0.228042

-2.087292

C

-3.831361

2.664500

0.007053

H

1.474131

3.667066

-1.151386

H

-3.955805

1.911399

-2.007643

H

3.657988

4.267199

-0.092612

H

-3.414352

3.373707

1.999506

H

5.513054

2.615300

-0.056806

H

-4.908270

2.772686

0.113703

H

5.182228

0.367424

-1.063881

C

2.284775

-0.771814

-2.407699

O

0.915039

1.419766

-2.270173

H

1.377141

-1.279371

-2.048661

C

-0.210721

1.478041

0.354877

H

1.979081

0.225497

-2.748732

C

0.714318

1.747013

1.371662

H

2.665838

-1.326881

-3.270802

C

-1.249866

2.403138

0.176867

C

4.023084

1.288668

1.856928

C

0.603744

2.875989

2.183866

H

4.155600

2.313305

1.485182

H

1.570143

1.081115

1.512006

H

3.028937

1.245263

2.320597

C

-1.369919

3.536502

0.980568

H

4.769854

1.123090

2.639402

H

-1.988351

2.241333

-0.612996

C

-0.699874

3.209370

2.088948

C

-0.444074

3.772808

1.994677

H

-0.089839

2.344997

2.384453

H

1.344693

3.061233

2.961665

H

-0.003833

4.019636

1.835789

H

-2.188632

4.237003

0.816207

H

-1.273808

3.528350

2.964528

H

-0.535024

4.653489

2.628187

C

-1.340912

1.444048

-2.589166

H

-0.017774

-0.904149

-2.167757

H

-0.497674

2.033770

-2.971914

H

1.014881

0.726652

H

-0.971993

0.425159

-2.397750

H

-2.098432

1.365452

-3.374645

-2.940070

TS19

Ni 81

0.040830

-0.611656

0.572991

C

-2.485636

-1.406971

-1.039198

C

2.021946

-1.596697

-1.913116

C

-1.254691

-2.027510

-1.329732

C

2.825197

-1.926081

0.381121

C

-1.118026

-2.654790

-2.586083

C

3.330035

-1.323854

-2.310781

C

-2.160937

-2.654237

-3.501118

C

4.117914

-1.644286

-0.056247

C

-3.373202

-2.031973

-3.206132

C

4.369795

-1.349003

-1.389735

C

-3.521483

-1.417196

-1.966069

H

3.525964

-1.076537

-3.353199

H

-2.610239

-0.918247

-0.073189

H

4.929459

-1.631354

0.668771

H

-0.171570

-3.144213

-2.810255

H

5.383457

-1.118952

-1.709736

H

-2.022586

-3.145864

-4.463101

C

-3.645394

-1.858600

-1.837526

H

-4.187643

-2.034217

-3.926502

H

-2.710613

-1.510935

-2.298493

H

-4.462625

-0.932870

-1.707021

H

-3.568983

-2.951208

-1.762372

O

-0.214373

-2.052187

-0.504783

H

-4.468952

-1.632366

-2.521503

C

-0.914610

-1.436719

1.900655

C

-1.929499

-0.690142

2.760439

C

-1.698737

-0.546671

2.636489

H

-1.523080

-1.702350

2.882074

C

-0.760952

-2.757941

2.311867

H

-1.081504

-0.047506

2.481479

C

-2.278424

-0.968757

3.834073

H

-2.300761

-0.354253

3.733507

H

-1.874579

0.470562

2.273954

C

2.521114

-2.168850

1.826361

C

-1.335215

-3.167223

3.513082

H

1.773988

-1.437968

2.166100

H

-0.192458

-3.450398

1.694970

H

2.116883

-3.174392

2.006842

C

-2.090585

-2.275681

4.273365

H

3.421679

-2.052772

2.437169

H

-2.889358

-0.279186

4.414421

C

0.884769

-1.499839

-2.885959

H

-1.200807

-4.192036

3.855449

H

0.193652

-2.350270

-2.811243

H

-2.546642

-2.606229

5.204326

H

0.290024

-0.592097

-2.702599

H

1.252868

-1.453773

-3.915648

Ni

-0.356062

0.646676

-0.015924

IN37 C

-0.511031

-1.301764

-0.030189

C

2.605023

1.621349

-0.253632

C

-0.035196

-3.589644

-0.109884

C

2.169578

1.179771

1.009374

C

-1.464748

-3.403191

0.393040

C

3.079549

1.274712

2.083894

H

0.004137

-4.019283

-1.122661

C

4.360991

1.770376

1.891970

H

0.580841

-4.215087

0.545611

C

4.784496

2.194945

0.633188

H

-2.203223

-3.989081

-0.166193

C

3.889520

2.118966

-0.431088

H

-1.573107

-3.649667

1.459922

H

1.905982

1.567526

-1.089253

N

-1.662404

-1.960938

0.191300

H

2.742839

0.945315

3.065771

N

0.466134

-2.206395

-0.141542

H

5.038730

1.831769

2.742691

C

-2.878759

-1.278964

0.491815

H

5.788617

2.586392

0.487806

C

-3.019426

-0.641946

1.732019

H

4.196120

2.447481

-1.423609

C

-3.864754

-1.214281

-0.501563

O

0.981880

0.647590

1.243750

C

-4.196019

0.072376

1.963027

C

-0.663016

2.437882

-0.236680

C

-5.025508

-0.492641

-0.229144

C

-0.390327

3.783664

-0.049948

C

-5.188774

0.147425

0.994261

C

-1.746493

2.028195

-0.987539

H

-4.324804

0.578067

2.918474

C

-1.246108

4.710116

-0.647021

H

-5.799828

-0.424655

-0.991713

H

0.467514

4.109342

0.535568

H

-6.096405

0.712537

1.193309

C

-2.609992

2.941145

-1.590825

C

1.797550

-1.907873

-0.567460

H

-1.952520

0.929597

-1.107878

82

C

-2.342349

4.295538

-1.406344

H

2.124358

1.496434

3.337888

H

-1.057839

5.775151

-0.521405

C

4.164754

-1.041187

-1.616308

H

-3.466175

2.614185

-2.177384

H

4.477072

-2.005052

-1.192690

H

-2.996885

5.038013

-1.857589

H

3.203554

-1.216509

-2.116951

H

4.898256

-0.762234

-2.378695

Ni

0.178409

0.323786

-0.698500

1.017899

0.103714

-2.014212

IN38 C

1.028840

-1.262630

0.022222

H

C

2.645493

-2.481779

1.210413

H

0.572733

0.850897

-2.100881

C

1.424211

-3.372369

0.963291

C

-2.138072

3.653707

-1.917198

H

3.574189

-2.899051

0.800433

C

-1.683728

2.339988

-1.822433

H

2.813580

-2.272875

2.275700

C

-0.436739

2.069918

-1.262540

H

1.644796

-4.232759

0.316259

C

0.372101

3.126524

-0.842511

H

0.980588

-3.756117

1.889827

C

-0.085438

4.439903

-0.929541

N

0.493288

-2.458433

0.282171

C

-1.342926

4.703014

-1.465467

N

2.278609

-1.246148

0.504184

H

-3.122717

3.856490

-2.334704

C

-0.817187

-2.870290

-0.106314

H

-2.330059

1.523137

-2.142777

C

-1.832322

-2.893819

0.858357

H

1.359571

2.922459

-0.420038

C

-1.041305

-3.239648

-1.438983

H

0.541128

5.259181

-0.580419

C

-3.099196

-3.319713

0.458240

H

-1.702288

5.727813

-1.534598

C

-2.325134

-3.647096

-1.799380

C

-3.084093

0.403073

0.394290

C

-3.345658

-3.692562

-0.856781

C

-1.958659

1.002699

0.987205

H

-3.904698

-3.329003

1.190643

C

-2.142870

2.197391

1.702170

H

-2.519101

-3.933507

-2.831864

C

-3.402654

2.769917

1.814137

H

-4.342191

-4.012949

-1.152131

C

-4.512083

2.170276

1.220094

C

3.124581

-0.094402

0.476207

C

-4.341451

0.982933

0.512080

C

4.055577

0.021084

-0.564207

H

-2.937659

-0.517996

-0.173436

C

2.992031

0.876921

1.477652

H

-1.264694

2.668832

2.142196

C

4.865983

1.154351

-0.598864

H

-3.519794

3.702571

2.364020

C

3.827011

1.994256

1.407642

H

-5.496748

2.624174

1.307339

C

4.751489

2.134541

0.380432

H

-5.198612

0.503450

0.040669

H

5.590867

1.264696

-1.403775

O

-0.752233

0.446540

0.908006

H

3.738480

2.763317

2.173238

H

5.389610

3.014552

0.343155

C

0.059410

-3.177550

-2.455106

C

1.038670

-1.254074

0.031969

H

0.339070

-2.138201

-2.675152

C

2.675772

-2.452678

1.210532

H

0.970823

-3.682973

-2.110468

C

1.461085

-3.356543

0.975472

H

-0.250452

-3.645806

-3.394429

H

3.603221

-2.858289

0.786135

C

-1.583942

-2.418781

2.256113

H

2.856618

-2.247840

2.274389

H

-0.998771

-3.140263

2.843133

H

1.687982

-4.222987

0.339029

H

-1.042144

-1.464233

2.235729

H

1.022395

-3.732523

1.907736

H

-2.531685

-2.260944

2.780147

N

0.521023

-2.458782

0.286564

C

1.963610

0.746788

2.556815

N

2.287080

-1.218109

0.514981

H

0.948960

0.873459

2.145985

C

-0.787843

-2.881626

-0.095342

H

1.985394

-0.243732

3.029970

C

-1.802080

-2.898202

0.870430

TS20

83

C

-1.011028

-3.264809

-1.424318

H

0.431247

5.236283

-0.544168

C

-3.068206

-3.330865

0.474926

H

-1.822340

5.661906

-1.491598

C

-2.293955

-3.679060

-1.779909

C

-3.054203

0.400906

0.406569

C

-3.314035

-3.717058

-0.836328

C

-1.937412

1.011480

1.007056

H

-3.873486

-3.334860

1.207626

C

-2.140633

2.206049

1.718502

H

-2.487710

-3.976489

-2.809325

C

-3.407163

2.765804

1.820400

H

-4.309981

-4.042563

-1.128137

C

-4.506679

2.154431

1.220181

C

3.120512

-0.057868

0.473403

C

-4.317964

0.968287

0.514461

C

4.023276

0.073608

-0.589701

H

-2.895625

-0.520013

-0.158631

C

2.999389

0.907709

1.481535

H

-1.271041

2.686182

2.166481

C

4.821319

1.215177

-0.636795

H

-3.537531

3.697653

2.368940

C

3.820169

2.034606

1.397623

H

-5.496645

2.597956

1.300596

C

4.719842

2.188936

0.350467

H

-5.166616

0.478955

0.037577

H

5.525338

1.337602

-1.458291

O

-0.725432

0.471015

0.936982

H

3.740632

2.799562

2.168331

H

5.348321

3.075439

0.303367

C

0.089897

-3.209139

-2.440553

C

0.451050

-1.239185

0.201893

H

0.371061

-2.171212

-2.665392

C

1.388926

-2.696699

1.777187

H

1.000946

-3.712865

-2.092246

C

-0.014855

-3.181219

1.414407

H

-0.219844

-3.683149

-3.377044

H

2.161907

-3.461738

1.634269

C

-1.553252

-2.411062

2.263985

H

1.457907

-2.338554

2.814395

H

-0.969175

-3.128753

2.856738

H

-0.008608

-4.134180

0.864019

H

-1.010433

-1.457023

2.236869

H

-0.667916

-3.299820

2.286248

H

-2.500836

-2.248013

2.786725

N

-0.508982

-2.107741

0.541597

C

1.993501

0.762743

2.579715

N

1.581223

-1.581992

0.842404

H

0.971005

0.878748

2.185645

C

-1.839777

-2.125244

0.027229

H

2.035599

-0.228407

3.049998

C

-2.873109

-1.600233

0.810573

H

2.159431

1.512773

3.359376

C

-2.063010

-2.683068

-1.240089

IN39

C

4.108200

-0.976230

-1.656225

C

-4.169022

-1.651538

0.294114

H

4.396382

-1.954215

-1.248476

C

-3.370188

-2.704950

-1.720984

H

3.141469

-1.117525

-2.157710

C

-4.416231

-2.195004

-0.958151

H

4.846855

-0.702888

-2.415718

H

-4.981605

-1.218828

0.875728

Ni

0.175632

0.300223

-0.692161

H

-3.564843

-3.130305

-2.704483

H

0.946556

0.135080

-2.026635

H

-5.431432

-2.217650

-1.348427

H

0.449720

0.927381

-2.062341

C

2.825079

-0.894392

0.706603

C

-2.194278

3.589719

-1.939493

C

3.738679

-1.368098

-0.244951

C

-1.699359

2.288717

-1.884362

C

3.097886

0.208446

1.526350

C

-0.444899

2.042926

-1.329689

C

4.956005

-0.701631

-0.376385

C

0.331597

3.109414

-0.874085

C

4.333176

0.841199

1.367742

C

-0.167391

4.408381

-0.920018

C

5.251461

0.395653

0.425290

C

-1.432055

4.646947

-1.451767

H

5.676295

-1.054199

-1.113020

H

-3.182541

3.776270

-2.355243

H

4.567315

1.699498

1.996308

H

-2.311312

1.462255

-2.243863

H

6.208048

0.902533

0.317696

H

1.324585

2.919691

-0.458741

C

-0.928125

-3.212334

84

-2.063749

H

-0.324146

-2.389055

-2.468441

C

0.812392

2.487223

1.664739

H

-0.242872

-3.836541

-1.475014

C

2.095413

1.664061

1.775415

H

-1.299198

-3.811783

-2.900932

H

0.998789

3.501267

1.279803

C

-2.609105

-0.971777

2.144843

H

0.270822

2.575277

2.613649

H

-2.692293

-1.704894

2.959664

H

3.004555

2.276613

1.765634

H

-1.609389

-0.522917

2.185468

H

2.116105

1.038900

2.681844

H

-3.334895

-0.174611

2.337454

N

2.023540

0.810116

0.584780

C

2.088305

0.727943

2.500955

N

0.031727

1.710023

0.697364

H

1.237597

1.186687

1.970289

C

3.045417

-0.137826

0.273909

H

1.672506

-0.068718

3.131091

C

2.947132

-1.451665

0.752295

H

2.539719

1.475034

3.161725

C

4.135094

0.301618

-0.489668

C

3.395766

-2.535446

-1.119035

C

3.991990

-2.327851

0.453545

H

3.090516

-3.415641

-0.537935

C

5.155511

-0.605652

-0.764686

H

2.554121

-2.287551

-1.779996

C

5.085510

-1.911801

-0.293628

H

4.248659

-2.823772

-1.741266

H

3.935561

-3.353215

0.815331

Ni

0.390461

0.267214

H

6.007207

-0.281723

-1.360580

H

0.952525

-0.676965

-1.813509

H

5.888305

-2.611667

-0.514041

H

0.381460

1.135599

-3.276964

C

-1.348489

1.952810

0.424645

C

-0.007297

3.842528

-1.256541

C

-1.700775

2.976622

-0.463643

C

-0.323557

2.872292

-2.192743

C

-2.303022

1.148782

1.060722

C

0.590383

1.847796

-2.480897

C

-3.056435

3.187385

-0.711541

C

1.839431

1.829049

-1.832903

C

-3.648598

1.399233

0.791982

C

2.151423

2.818293

-0.895036

C

-4.022620

2.407471

-0.086779

C

1.227705

3.810731

-0.606108

H

-3.350357

3.972371

-1.406570

H

-0.733710

4.612616

-1.008852

H

-4.404241

0.775437

1.266459

H

-1.287871

2.891985

-2.694355

H

-5.076148

2.584441

-0.291542

H

2.581079

1.076614

-2.094481

C

4.180188

1.704056

-1.015755

H

3.113799

2.788985

-0.388233

H

3.275183

1.940425

-1.589916

H

1.462160

4.569303

0.137472

H

4.247747

2.446378

-0.209215

C

-2.568253

1.388291

-0.282770

H

5.046491

1.848315

-1.668392

C

-1.567467

1.755295

0.643739

C

1.753300

-1.931319

1.520896

C

-1.960252

2.594232

1.713514

H

1.361828

-1.170397

2.207471

C

-3.271656

3.020775

1.850981

H

0.935036

-2.197765

0.833587

C

-4.252961

2.634822

0.934724

H

2.005369

-2.819560

2.108963

C

-3.881367

1.819129

-0.131317

C

-1.888957

0.026691

1.961553

H

-2.292892

0.731269

-1.111276

H

-1.376156

-0.761536

1.392130

H

-1.192135

2.889213

2.428077

H

-1.199341

0.363050

2.747944

H

-3.537329

3.664147

2.689410

H

-2.759526

-0.433096

2.439472

H

-5.280803

2.972426

1.045556

C

-0.654452

3.816647

-1.131595

H

-4.628713

1.497928

-0.857251

H

-0.203752

4.535691

-0.433895

O

-0.318477

1.368260

0.559839

H

0.158916

3.201843

-1.537390

H

-1.086702

4.392516

-1.955528

-0.832788

IN40 C

0.781036

0.790705

0.060876 85

Ni

0.188223

-0.334047

-1.171085

H

0.730018

0.886434

-1.766753

C

-2.867362

-1.507902

-1.109036

H

-4.226469

0.068800

-3.221450

C

-1.759710

-2.283895

-0.719435

C

-2.689245

0.645679

2.474719

C

-1.997377

-3.411382

0.088476

H

-2.734249

-0.410876

2.770069

C

-3.283367

-3.735043

0.500169

H

-1.628960

0.883798

2.310650

C

-4.371852

-2.954944

0.114066

H

-3.051328

1.245385

3.315347

C

-4.150364

-1.843098

-0.696554

C

1.057385

-1.826210

2.542117

H

-2.691475

-0.629229

-1.732049

H

0.758860

-0.767741

2.542953

H

-1.140169

-4.015750

0.381764

H

0.142492

-2.410191

2.702940

H

-3.439371

-4.610011

1.129363

H

1.725257

-1.994816

3.392264

H

-5.378878

-3.214951

0.431950

C

0.846663

-2.253970

-2.464564

H

-4.989519

-1.224159

-1.012630

H

-0.019386

-2.928002

-2.475878

O

-0.515128

-1.983639

-1.070913

H

0.456682

-1.236804

-2.604552

H

1.471317

-2.497100

-3.329457

Ni

0.015114

0.867168

-0.228512

TS21 C

-0.953382

-0.681747

-0.026098

C

3.153289

1.244106

0.277048

C

-1.366709

-2.993770

0.211017

C

2.393214

2.366124

-0.075354

C

-2.680067

-2.231664

0.389479

C

3.051017

3.546395

-0.440285

H

-1.358074

-3.612051

-0.699370

C

4.438648

3.596570

-0.457513

H

-1.127373

-3.648063

1.058803

C

5.196539

2.482781

-0.102989

H

-3.476364

-2.581772

-0.279008

C

4.541318

1.311793

0.266400

H

-3.063642

-2.284437

1.419892

H

2.644854

0.320540

0.553738

N

-2.289900

-0.854887

0.064299

H

2.447613

4.411340

-0.706178

N

-0.391338

-1.904701

0.100385

H

4.934068

4.521700

-0.746825

C

-3.244139

0.204334

0.056844

H

6.282819

2.528198

-0.115052

C

-3.482819

0.922521

1.235286

H

5.114292

0.428644

0.546345

C

-3.933986

0.473336

-1.131360

O

1.039487

2.379653

-0.072923

C

-4.452105

1.924801

1.205895

H

0.590036

1.552205

0.950618

C

-4.897585

1.480775

-1.119954

C

-5.157964

2.199083

0.040834

IN41

H

-4.648338

2.495947

2.111935

C

0.201048

-0.817079

-0.014598

H

-5.441047

1.704671

-2.036614

C

1.141379

-2.965897

0.250130

H

-5.911897

2.982950

0.035709

C

-0.360176

-3.111628

0.017901

C

1.013049

-2.144757

0.047505

H

1.745573

-3.595037

-0.414415

C

1.630916

-2.352095

-1.191770

H

1.424953

-3.207666

1.287782

C

1.732407

-2.162390

1.248736

H

-0.587683

-3.544911

-0.969315

C

3.002480

-2.604209

-1.207306

H

-0.857935

-3.729216

0.775473

C

3.101962

-2.421560

1.193243

N

-0.809028

-1.717376

0.088071

C

3.731771

-2.647146

-0.025176

N

1.351411

-1.539098

-0.019186

H

3.499807

-2.759773

-2.163297

C

-2.182147

-1.348816

-0.004931

H

3.676605

-2.432031

2.118224

C

-2.901887

-1.149888

1.179158

H

4.800739

-2.845862

-0.054892

C

-2.767183

-1.166727

-1.264680

C

-3.613577

-0.281730

-2.385385

C

-4.249575

-0.802843

1.084599

H

-2.558123

-0.157208

-2.660732

C

-4.117359

-0.820824

-1.320457

H

-3.785097

-1.360544

-2.275467

C

-4.856720

-0.647897

-0.155904

86

H

-4.821757

-0.647153

1.998389

C

-2.972631

0.276209

-1.025635

H

-4.586015

-0.678993

-2.293595

C

-5.035965

-0.141699

-2.079613

H

-5.909879

-0.381726

-0.215598

C

-4.561832

1.256660

-2.450029

C

2.633668

-0.928880

0.095587

H

-5.246726

-0.772358

-2.951080

C

3.441472

-0.848073

-1.045788

H

-5.931759

-0.128836

-1.440637

C

3.048361

-0.416323

1.333077

H

-4.251894

1.334029

-3.503038

C

4.697743

-0.254364

-0.927023

H

-5.311742

2.031990

-2.259963

C

4.312182

0.168788

1.412691

N

-3.392298

1.431930

-1.579060

C

5.134007

0.245702

0.294147

N

-3.888718

-0.668496

-1.330911

H

5.333298

-0.180145

-1.808292

C

-2.828755

2.724284

-1.359348

H

4.649959

0.568909

2.367914

C

-3.495996

3.598103

-0.489772

H

6.118152

0.702506

0.374093

C

-1.645989

3.080110

-2.019542

C

-1.941235

-1.259997

-2.509854

C

-2.924120

4.848539

-0.254228

H

-1.154971

-0.490539

-2.489368

C

-1.096193

4.332278

-1.737744

H

-1.436012

-2.228760

-2.612495

C

-1.727137

5.207022

-0.860302

H

-2.556047

-1.107361

-3.402567

H

-3.418388

5.531969

0.435249

C

-2.215016

-1.244473

2.506367

H

-0.164137

4.621952

-2.222956

H

-1.703114

-2.204957

2.647367

H

-1.283423

6.179320

-0.654247

H

-1.445912

-0.463565

2.584887

C

-3.784894

-2.055886

-1.010497

H

-2.926448

-1.114357

3.328111

C

-2.994460

-2.865669

-1.839300

C

2.136179

-0.429648

2.521336

C

-4.519212

-2.584503

0.059713

H

1.322922

0.298130

2.376362

C

-2.829900

-4.204791

-1.487019

H

1.652347

-1.402998

2.672088

C

-4.336393

-3.932653

0.372267

H

2.679689

-0.173658

3.436654

C

-3.481604

-4.730294

-0.377089

C

2.937016

-1.340904

-2.367418

H

-2.192776

-4.835930

-2.104838

H

2.805619

-2.430695

-2.382248

H

-4.876928

-4.353694

1.218933

H

1.958415

-0.898736

-2.593557

H

-3.340003

-5.775250

-0.108450

H

3.631057

-1.081021

-3.172919

C

-0.994905

2.140502

-2.982481

Ni

0.030818

1.011791

H

-0.486289

1.323832

-2.449980

C

-1.046370

2.589673

-0.125400 -1.282216

H

-1.730576

1.677444

-3.654341

C

0.127721

2.923804

-0.569371

H

-0.246886

2.656676

-3.593157

C

0.102026

2.878672

0.847085

C

-4.767967

3.204536

0.199938

C

-1.112298

2.621127

1.511886

H

-5.649969

3.407392

-0.424253

C

-2.299041

2.433085

0.796826

H

-4.772918

2.138410

0.461361

C

-2.256556

2.391546

-0.595541

H

-4.890081

3.767820

1.130659

H

-1.007767

2.591849

-2.368602

C

-5.538131

-1.774946

0.806651

H

0.996622

3.134814

1.413883

H

-5.300872

-0.706438

0.817856

H

-1.119259

2.595942

2.599969

H

-6.531331

-1.899257

0.352338

H

-3.234315

2.254338

1.321525

H

-5.618679

-2.106277

1.848244

H

-3.158025

2.166950

-1.162064

C

-2.432515

-2.332908

-3.120159

O

1.234108

3.320991

-1.274633

H

-3.226118

-2.265524

-3.879419

H

2.010665

2.956489

-0.831458

H

-1.999768

-1.333477

-3.010488

H

-1.650748

-2.988155

-3.516710

Ni

-1.447228

-0.026785

0.024076

Di-IN9 87

C

-0.578161

-1.205420

3.497420

C

2.831281

-4.205124

1.484767

C

-0.458649

-1.446092

2.118551

C

4.337447

-3.931069

-0.374511

C

-0.859417

-2.700535

1.630079

C

3.483038

-4.729564

0.374368

C

-1.329258

-3.682993

2.496016

H

2.194461

-4.837008

2.102137

C

-1.415813

-3.443833

3.865372

H

4.877850

-4.351224

-1.221701

C

-1.044674

-2.191919

4.355682

H

3.341672

-5.774335

0.104889

H

-0.321315

-0.215808

3.874307

C

0.993722

2.138849

2.982793

H

-0.837135

-2.879766

0.555339

H

0.485524

1.322166

2.449921

H

-1.646854

-4.640689

2.084854

H

1.729447

1.675767

3.654564

H

-1.784356

-4.213705

4.539701

H

0.245462

2.654526

3.593584

H

-1.130004

-1.977657

5.419854

C

4.767268

3.206332

-0.198022

O

-0.037228

-0.467883

1.302214

H

5.648873

3.410296

0.426376

C

-2.407651

0.757221

1.430747

H

4.773360

2.140157

-0.459188

C

-3.258936

0.050337

2.280446

H

4.889063

3.769508

-1.128847

C

-2.094305

2.081069

1.750525

C

5.538399

-1.772697

-0.807536

C

-3.814019

0.658177

3.407337

H

5.300831

-0.704252

-0.818128

H

-3.454971

-1.005504

H

6.531680

-1.896984

-0.353387

C

-2.639210

2.687989

H

5.618949

-2.103402

-1.849328

2.092759 2.881646

H

-1.401251

2.646800

1.122877

C

2.433050

-2.334381

3.119068

C

-3.510742

1.982619

3.708841

H

3.226512

-2.266809

3.878456

H

-4.471348

0.083826

4.059746

H

1.999701

-1.335180

3.009769

H

-2.384165

3.723841

3.112533

H

1.651571

-2.990241

3.515188

H

-3.941036

2.459110

4.587790

Ni

1.447134

-0.026491

-0.024282

C

2.972461

0.276290

1.025802

C

0.579612

-1.203925

-3.498015

C

5.035672

-0.141419

2.080085

C

0.459541

-1.444858

-2.119204

C

4.561306

1.256857

2.450524

C

0.860400

-2.699274

-1.630781

H

5.246431

-0.772145

2.951510

C

1.330979

-3.681418

-2.496711

H

5.931579

-0.128310

1.441268

C

1.418110

-3.441998

-3.865962

H

4.251205

1.334144

3.503493

C

1.046810

-2.190104

-4.356243

H

5.311162

2.032285

2.260623

H

0.322673

-0.214272

-3.874723

N

3.391917

1.432014

1.579379

H

0.837619

-2.878810

-0.556094

N

3.888645

-0.668323

1.331155

H

1.648572

-4.639121

-2.085573

C

2.827746

2.724190

1.360281

H

1.787069

-4.211698

-4.540260

C

3.494729

3.598770

0.491271

H

1.132574

-1.975653

-5.420340

C

1.644571

3.079069

2.020281

O

0.037243

-0.466943

-1.302941

C

2.922084

4.848868

0.255873

C

2.407415

0.759030

-1.430231

C

1.094007

4.330941

1.738618

C

3.259727

0.053491

-2.280029

C

1.724624

5.206339

0.861609

C

2.092890

2.082740

-1.749375

H

3.416106

5.532828

-0.433254

C

3.814770

0.662592

-3.406261

H

0.161627

4.619836

2.223662

H

3.456603

-1.002301

H

1.280296

6.178374

0.655608

C

2.637772

2.690938

-2.879810

C

3.785521

-2.055545

1.009777

H

1.398720

2.647263

-1.121869

C

2.995401

-2.866211

1.838010

C

3.510426

1.986967

-3.707020

C

4.519893

-2.583106

-0.060939

H

4.472945

0.089277

-4.058726

88

-2.093006

H

2.381833

3.726694

-3.110138

C

-3.70868600

3.69746300

2.02070300

H

3.940741

2.464492

-4.585398

C

-3.91610200

2.33357500

1.82933000

H

-2.98428400

0.35452700

1.78061900

H

-0.36560200

3.61039300

2.69150200

SE_CF3_H_A C

-0.06109400

-0.56880900

-0.80685700

H

-2.25709500

5.22421200

2.47902200

C

-0.02338300

-0.18589500

-3.13902900

H

-4.53798800

4.39750400

1.93204300

C

1.25037200

-0.89861200

-2.73189400

H

-4.91171000

1.96277700

1.58803600

H

-0.72888300

-0.83971100

O

-0.55853300

H

0.17659400

0.69149400

-3.76290800

C

0.58704200

0.99396500

1.39633200

H

1.49596100

-1.76734900

-3.35631200

C

0.74739900

2.14170800

0.54300400

H

2.10076300

-0.20070600

-2.74942600

C

1.78462500

0.54451300

2.06972200

N

0.95113500

-1.30736100

-1.35387900

C

1.97690300

2.70452900

0.31634400

N

-0.57517800

0.19027900

-1.83652600

H

-0.13819900

C

1.61667800

-2.42523100

-0.75450600

C

2.99425100

1.15767900

C

3.00001200

-2.36197500

-0.49937200

H

1.69388800

-0.27019200

C

0.89182600

-3.62346500

-0.53358800

C

3.13725100

2.23975400

0.96760300

C

3.64598500

-3.51382900

-0.04007300

H

2.05689100

3.54395900

-0.37809400

C

1.58608400

-4.73324000

-0.05352900

H

3.86864600

0.80814800

2.40467800

C

2.95205300

-4.68809600

0.18549500

O

-1.94273500

-1.67117800

1.61426900

H

4.71575800

-3.47805100

0.15529100

C

-1.79871200

-2.36411200

2.79897500

H

1.04953300

-5.65934600

0.13486600

C

-2.03182100

-1.45202800

4.01438400

H

3.47195000

-5.57161900

0.55179700

H

-1.97615700

-2.00540100

4.96474100

C

-1.79404700

0.93859500

-1.76413100

H

-1.28681100

-0.64726800

4.02944800

C

-3.01996300

0.26110300

-1.59916400

H

-3.02586000

-0.98913600

3.94285500

C

-1.76749000

2.34089600

-1.92811300

C

-2.84949900

-3.48374000

2.83355200

C

-4.18384700

1.01618600

-1.45476200

H

-2.72606900

-4.14044500

1.96220100

C

-2.96045400

3.04992300

-1.77937800

H

-2.79346500

-4.09430700

3.74770900

C

-4.15585500

2.40025500

-1.51350500

H

-3.85226800

-3.03848600

2.77313100

H

-5.13068900

0.49933500

-1.30214800

C

-0.39820000

-2.98129800

2.92545700

H

-2.94742100

4.13453300

-1.87128500

H

-0.27602300

-3.56227000

3.85270000

H

-5.06977300

2.97450900

-1.37035500

H

-0.18867400

-3.63783000

2.07090700

C

-0.58630500

-3.74620400

-0.85682900

H

0.36191500

-2.18591600

2.91258400

H

-1.10005100

-2.87666200

-0.41240000

C

-0.79289000

-3.78667700

-2.37310100

C

3.83228100

-1.11523100

-0.72740700

H

-0.40384500

-2.89751200

-2.87914400

H

3.16142000

-0.24178300

-0.69534200

H

-0.28095400

-4.66336600

-2.79583200

C

-0.52752600

3.08928100

-2.38014300

H

-1.86076300

-3.87205800

-2.61833900

H

0.34770500

2.46885400

-2.13916300

C

-1.25557500

-4.98185800

-0.26589100

C

-3.14255100

-1.24034900

-1.74556800

H

-0.90092900

-5.90906000

-0.74019500

H

-2.13852900

-1.66973800

-1.67591400

H

-1.09959900

-5.06442100

0.81534600

Ni

-0.57738500

-0.46124300

0.93291100

H

-2.33773900

-4.92117800

-0.43645900

C

-2.86251700

1.43097400

1.92796500

C

-3.68731900

-1.54936200

-3.14397400

C

-1.58785100

1.90443400

2.24503800

H

-3.07294200

-1.09486000

-3.93335200

C

-1.36881100

3.26989300

2.44625800

H

-3.71923100

-2.63364900

-3.31673300

C

-2.43031400

4.16014000

2.32405300

H

-4.70958000

-1.16315300

-3.25998300

-3.68228200

89

1.01895700

2.51828900

2.41452500

0.04338500 1.85840800 2.78868800

C

-3.98703800

-1.91704300

-0.67201000

C

-1.129087

0.040557

1.947217

H

-3.53431700

-1.77570400

0.32127200

C

-1.322196

1.419755

2.172994

H

-5.02611400

-1.55836700

-0.68058900

C

-2.221700

-0.851348

1.986721

H

-4.02066100

-2.99901800

-0.87002700

C

-2.625380

1.894440

2.326247

C

-0.58702000

3.30667000

-3.89688200

C

-3.504434

-0.327197

2.153782

H

-1.42669200

3.96833700

-4.15083100

C

-3.713050

1.035090

2.300815

H

0.33476300

3.77902000

-4.26082300

H

-2.781487

2.961259

2.482735

H

-0.73708600

2.37239800

-4.45116300

H

-4.359161

-1.000641

2.153174

C

-0.33859100

4.44928600

-1.70735000

H

-4.726219

1.422192

2.396092

H

0.65005700

4.85398700

-1.95859300

C

3.249196

2.104245

0.987651

H

-1.08022500

5.17844000

-2.06011000

H

2.196381

2.051126

0.663327

H

-0.41566500

4.39440300

-0.61578300

C

3.923539

-2.929533

0.185935

C

4.54726700

-1.17459900

-2.08162800

H

2.826978

-2.978768

0.263816

H

3.86521300

-1.34127300

-2.92215800

C

-2.058815

-2.358792

1.952190

H

5.09851900

-0.24408300

-2.26509900

H

-1.043765

-2.582168

1.591615

H

5.27075500

-2.00208500

-2.08309100

C

-0.173754

2.379409

2.397525

C

4.88975800

-0.91731000

0.35783400

H

0.751515

1.868550

2.112255

H

5.71840800

-1.62983600

0.24548600

Ni

0.560443

0.561679

-0.835224

H

5.31307200

0.09038900

0.28700300

C

-2.505710

1.002466

-1.412154

H

4.46163900

-1.04222500

1.35735200

C

-2.010263

-0.110090

-2.101165

C

4.44504200

2.79173400

0.61196200

C

-2.855744

-1.190100

-2.397058

F

5.40887100

2.50098900

1.50923800

C

-4.165153

-1.181047

-1.947572

F

4.93254500

2.33355200

-0.58500500

C

-4.648864

-0.091078

-1.220267

F

4.43919200

4.13580800

0.46463700

C

-3.825121

1.007100

-0.980740

H

-1.811178

1.823832

-1.218130

H

-2.448375

-2.035210

-2.945922

SE_CF3_H_B C

1.045643

-0.204632

0.738103

H

-4.818576

-2.030656

-2.143235

C

0.907153

-0.930707

2.988169

H

-4.211770

1.858887

-0.427203

C

2.231244

-1.383415

2.407608

O

-0.718958

H

1.018768

-0.102414

3.710006

C

0.241854

-1.129436

-1.784439

H

0.372244

-1.744540

3.492227

C

-0.339573

-2.245507

-1.104195

H

3.094621

-1.133329

3.038689

C

1.325864

-1.429964

-2.672741

H

2.227083

-2.469869

2.235556

C

0.143860

-3.529002

-1.271936

N

2.281626

-0.654817

1.134741

H

-1.152124

N

0.197208

-0.477602

1.792299

C

1.767030

-2.728620

-2.839516

C

3.523904

-0.399874

0.471673

H

1.762090

-0.617361

-3.252974

C

4.320339

-1.474469

0.023858

C

1.197493

-3.808511

-2.150557

C

3.992893

0.934158

0.367982

H

-0.325624

-4.335808

-0.702941

C

5.561044

-1.192663

-0.554862

H

2.574810

-2.911413

-3.551540

C

5.224237

1.155825

-0.247640

H

1.554785

-4.824690

-2.304165

C

6.007032

0.107037

-0.707843

O

0.351420

2.440079

-1.246735

H

6.181537

-2.015422

-0.904872

C

0.832753

3.118090

-2.344761

H

5.590142

2.173274

-0.356022

C

-0.183531

3.057494

-3.496327

H

6.968675

0.306651

-1.177354

H

0.152090

3.617770

-4.383244

90

-0.138833

-2.050790

-2.498657

-0.414996

H

-0.355410

2.010965

-3.777529

F

-6.386958

0.912168

0.023909

H

-1.141411

3.479694

-3.161941

F

-6.956930

-0.386679

-1.603177

C

1.050622

4.589996

-1.962744

H

1.753552

4.653318

-1.121194

H

1.439308

5.195183

-2.796010

H

0.097793

5.025328

-1.631319

C

-0.55396600

-0.57800700

0.83248700

C

2.159199

2.530545

-2.843897

C

-0.47021400

-0.41716600

3.19328700

H

2.589455

3.108535

-3.676574

C

-1.90784600

-0.26662000

2.74137700

H

2.889894

2.496047

-2.024792

H

-0.27460900

-1.39320900

3.67194100

H

2.002797

1.498480

-3.186026

H

-0.16764600

0.36876100

3.89506400

C

3.346167

2.024430

2.514452

H

-2.60919200

-0.91117300

3.28768900

H

2.936028

1.093874

2.920754

H

-2.23972800

0.77654900

2.84618100

H

4.399823

2.087752

2.823212

N

-1.83339700

-0.64853300

1.32578500

H

2.809669

2.860889

2.983420

N

0.25197200

-0.31623800

1.92448600

C

3.764932

3.475280

0.565161

C

-2.99004700

-1.10794000

0.61477500

H

4.770282

3.675466

0.964400

C

-4.09898400

-0.25537500

0.44089300

H

3.794315

3.597101

-0.523125

C

-3.04819100

-2.45630400

0.18065800

H

3.095664

4.248477

0.962873

C

-5.23136300

-0.75372300

-0.21033900

SE_CF3_OMe_A

C

-0.086035

2.718020

3.888808

C

-4.19297900

-2.88950500

-0.48661900

H

-0.015166

1.817454

4.513473

C

-5.27794000

-2.04965800

-0.68894100

H

0.791837

3.346074

4.092617

H

-6.08826700

-0.09937400

-0.35434100

H

-0.975083

3.274635

4.216247

H

-4.24416700

-3.91330900

-0.84684900

C

-0.254526

3.649543

1.557949

H

-6.16226500

-2.41243700

-1.20971900

H

-0.250026

3.404593

0.485447

C

1.67849000

-0.44392000

1.94807200

H

-1.141659

4.248353

1.809571

C

2.27303300

-1.71905700

1.83620300

H

0.625294

4.278103

1.763100

C

2.47321200

0.69564200

2.19266300

C

-2.213927

-2.932236

3.364105

C

3.66420900

-1.81379800

1.87703100

H

-3.232907

-2.759945

3.737044

C

3.85954800

0.54354800

2.25046400

H

-2.034543

-4.015305

3.367892

C

4.45708400

-0.69472100

2.07575900

H

-1.525070

-2.468038

4.080724

H

4.12842100

-2.79371200

1.77371500

C

-3.055882

-3.048192

1.020479

H

4.48025300

1.42043200

2.43315400

H

-2.828099

-4.120015

0.952498

H

5.54176200

-0.79150600

2.11319000

H

-4.086727

-2.952918

1.387718

C

-1.95297200

-3.45679100

0.50115800

H

-3.036031

-2.627809

0.008622

H

-0.98940600

-3.00402000

0.21751200

C

4.568384

-3.522674

1.444888

C

-4.15516500

1.16178600

0.97724400

H

4.341176

-2.958204

2.354939

H

-3.12375100

1.53848000

1.06455500

H

4.244230

-4.560961

1.595715

C

1.88792000

2.06589500

2.46631700

H

5.661464

-3.527538

1.331748

H

0.84652800

2.06078000

2.11523100

C

4.325967

-3.803223

-1.000413

C

1.46727900

-2.99934000

1.81121600

H

5.410128

-3.980077

-1.023801

H

0.41696700

-2.73086100

1.66106400

H

3.838243

-4.782062

-0.918816

Ni

0.03035300

-0.82364300

-0.86959600

H

4.016771

-3.357748

-1.949565

C

3.07807100

-0.16093200

-1.65170300

C

-6.020109

-0.182856

-0.657426

C

2.24669900

0.87472000

-2.08124100

F

-6.141440

-1.225499

0.195440

C

2.75163600

2.16556800

-2.25276100

91

C

4.08679000

2.42898200

-1.96959000

C

1.85434000

-3.94336100

0.67741800

C

4.91468400

1.39853100

-1.53348100

H

1.69808100

-3.46321200

-0.30129300

C

4.41538700

0.10965600

-1.37772600

H

2.89554600

-4.28335700

0.77141100

H

2.63981400

-1.15791600

-1.56045400

H

1.22113800

-4.84253900

0.71719900

H

2.08082600

2.94924600

-2.59656200

C

1.89563200

2.36365800

3.96814000

H

4.50795700

3.42523400

-2.09420100

H

2.92597300

2.38649900

4.34941600

H

5.08693100

-0.67910500

-1.04085100

H

1.44079000

3.34164400

4.17196100

O

0.93566700

0.61910600

-2.38396200

H

1.35258200

1.60754800

4.54803700

C

-0.10426500

1.07522800

-1.44689800

C

2.63492800

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C

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H

2.03604500

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C

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H

3.58658700

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C

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H

2.86032200

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H

1.19077000

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C

-4.83984800

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C

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H

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H

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H

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C

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H

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H

-0.26834000

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C

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H

-3.05220300

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H

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O

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H

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C

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H

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C

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O

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H

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C

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H

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H

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H

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C

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H

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H

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H

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H

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F

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C

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F

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H

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H

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H

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C

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C

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H

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C

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H

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C

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H

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H

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C

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H

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H

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H

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H

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H

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H

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N

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C

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N

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H

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C

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H

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C

-4.405996

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H

2.61951000

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C

-3.751937

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SE_CF3_OMe_B

92

C

-5.636711

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H

-2.781910

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-2.625664

C

-4.989043

-2.105063

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O

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C

-5.930177

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C

-0.808603

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H

-6.369959

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C

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H

-5.226709

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H

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H

-6.891218

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H

-0.035302

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C

1.259341

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H

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C

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C

-0.757035

-4.075024

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C

2.174959

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H

-1.290143

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C

3.086730

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H

-1.194982

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C

3.538891

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H

0.289949

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C

3.997779

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C

-2.267037

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H

3.445737

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H

-2.727684

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H

4.261359

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H

-2.867590

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H

5.067924

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H

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C

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C

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H

-1.790004

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H

-2.455872

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C

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H

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H

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H

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C

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C

-3.103301

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H

0.674894

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H

-4.016787

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C

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H

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H

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H

-2.278148

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Ni

-0.479238

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C

0.896208

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C

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H

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C

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H

0.163336

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C

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H

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C

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C

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C

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H

0.763987

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C

3.908623

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H

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H

1.885495

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H

0.254062

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H

2.421819

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C

1.862323

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H

4.829330

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H

2.918573

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H

4.323895

-1.834341

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H

1.466898

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O

0.749475

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H

1.337036

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C

-0.323888

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C

2.522636

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C

0.151345

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H

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C

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H

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C

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H

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H

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C

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C

-1.970369

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H

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H

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H

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C

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H

-5.898722

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H

-0.091278

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C

-4.698904

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93

H

-5.792463

3.049181

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H

2.686901

-2.893608

0.732918

H

-4.269441

3.957759

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C

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H

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H

-1.224990

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O

-2.143672

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C

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C

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H

0.475055

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H

-2.113921

7.139158

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Ni

0.210821

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-0.835793

H

-0.505981

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C

-2.817123

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H

-1.640622

C

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C

6.145863

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C

-2.984646

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F

6.987372

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C

-4.348628

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F

6.555490

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C

-4.943749

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F

6.378564

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C

-4.182371

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H

-2.181261

1.435067

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H

-2.491255

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SE_H_OMe_A C

0.787219

-0.091568

0.798818

H

-4.970191

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C

0.720188

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H

-4.669732

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C

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O

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H

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C

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H

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C

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H

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C

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H

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C

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N

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H

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N

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C

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C

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H

1.683645

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C

4.065570

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C

1.272735

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C

3.639912

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H

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C

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H

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C

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H

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C

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O

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H

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C

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H

5.093386

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C

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H

6.476810

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H

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C

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H

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C

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H

-1.848273

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C

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C

0.452427

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C

-2.899415

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H

1.249589

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C

-3.723690

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H

0.727575

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C

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H

-0.462862

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H

-3.082762

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C

1.481689

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H

-4.556728

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H

1.826091

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H

-4.982450

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H

2.291144

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C

2.901948

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H

1.281847

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-3.476161

H

1.833158

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C

3.091735

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C

3.777239

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H

2.711481

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94

2.302177

-1.673385

-1.353065

H

4.160879

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H

1.900969

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-3.239473

H

2.577123

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N

1.442514

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C

3.352367

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N

-0.618318

-0.266782

-1.954033

H

4.386218

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C

2.581830

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H

3.278682

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C

3.788393

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H

2.706293

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C

2.498122

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C

-0.363276

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C

4.877723

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H

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C

3.609558

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H

0.501795

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C

4.786694

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H

-1.259903

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H

5.807412

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C

-0.590720

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H

3.563017

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H

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H

5.637385

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H

-1.493513

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C

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H

0.269977

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C

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C

-2.283109

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C

-2.632553

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H

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C

-4.217637

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H

-2.098381

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C

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H

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C

-4.812952

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C

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H

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H

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H

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H

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H

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H

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C

1.281796

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C

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H

0.392370

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H

4.237384

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C

3.979030

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H

4.236042

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H

2.997034

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-1.688740

H

5.570435

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C

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C

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H

-0.782732

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H

5.327762

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C

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H

3.803050

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H

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H

3.913109

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Ni

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O

-6.304443

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C

-2.968704

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C

-6.604024

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C

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H

-6.190524

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C

-2.132366

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H

-7.694415

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C

-3.401994

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H

-6.200401

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C

-4.457372

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C

-4.234229

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H

-2.757008

-0.153474

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H

-1.293823

3.752167

2.505714

SE_H_OMe_B C

0.230764

-0.465318

-0.881861

H

-3.567802

4.720174

2.140280

C

-0.043718

-0.707717

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H

-5.450214

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C

1.437340

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H

-5.052717

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H

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O

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H

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C

0.430237

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H

1.984359

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-3.361664

C

0.301141

2.585465

0.398835

95

C

1.709590

1.308946

1.919466

H

-3.243920

3.974314

-2.243781

C

1.368011

3.422754

0.130977

H

-2.507493

3.459941

-0.717095

H

-0.658186

C

4.531832

0.325934

C

2.757780

2.164090

1.637488

H

3.927932

-0.419387

-3.494656

H

1.840718

0.495088

2.631311

H

4.621215

1.212778

-3.610476

C

2.604928

3.232660

0.748895

H

5.537146

-0.101392

-2.848156

H

1.250294

4.255438

-0.565783

C

4.939521

1.728820

-0.984354

H

3.723379

2.019224

2.126740

H

5.985285

1.409714

-1.098529

O

-1.135182

-1.786042

1.860301

H

4.832274

2.692548

-1.494671

C

-0.935141

-2.207914

3.154647

H

4.739906

1.910735

0.072865

C

-1.814026

-1.412501

4.134675

O

3.657092

4.115815

0.510690

H

-1.697857

-1.758554

5.174050

C

3.677118

5.175516

1.426848

H

-1.549059

-0.349558

4.085128

H

4.530788

5.820286

1.182341

H

-2.870745

-1.516700

3.851744

H

2.752649

5.776059

1.379707

C

-1.327183

-3.691153

3.264539

H

3.788162

4.817486

2.464346

H

-0.716753

-4.292753

2.578785

H

-1.204987

-4.089955

4.283469

H

-2.378832

-3.812352

2.969921

2.761302

-0.074441

-2.968796

TS12p

C

0.526935

-2.043052

3.596458

C

-0.052963

0.264172

-0.665752

H

0.726721

-2.510905

4.573423

C

-0.589816

1.427781

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H

1.201302

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2.847879

C

0.597796

0.532359

-2.917609

H

0.769588

-0.975363

3.677048

H

-1.376257

1.372579

-3.407483

C

1.127371

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H

-0.280828

2.482222

-2.551110

H

1.005229

-3.167903

-2.276495

H

0.322905

-0.356861

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H

2.012775

-4.543645

-1.795890

H

1.420201

1.032237

-3.437342

H

0.251415

-4.611466

-1.585118

N

0.979105

0.148123

-1.550717

C

1.327270

-4.607574

0.836333

N

-1.051079

0.905264

-1.356995

H

2.137408

-5.303168

0.570407

C

2.210363

-0.555498

-1.375339

H

1.445784

-4.322016

1.887344

C

3.388441

0.213104

-1.279095

H

0.381430

-5.157684

0.753566

C

2.232985

-1.966189

-1.386360

C

-2.554840

-3.479078

-2.757867

C

4.609131

-0.458493

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H

-2.234505

-2.964988

-3.674326

C

3.485871

-2.580465

-1.465742

H

-2.056151

-4.457061

-2.722748

C

4.657005

-1.838638

-1.498484

H

-3.635011

-3.661698

-2.846986

H

5.538440

0.102265

-1.307689

C

-2.706529

-3.412108

-0.245947

H

3.547256

-3.665763

-1.491800

H

-2.391388

-2.863622

0.656077

H

5.618705

-2.343905

-1.576728

H

-3.795487

-3.564957

-0.244626

C

-2.263080

1.400906

-0.788943

H

-2.241853

-4.409159

-0.216643

C

-3.441683

0.632084

-0.912844

C

-1.813642

2.539810

-3.984207

C

-2.271390

2.669905

-0.181706

H

-2.835915

2.713785

-4.348989

C

-4.630083

1.196170

-0.443666

H

-1.205174

3.411417

-4.258912

C

-3.489407

3.187105

0.265228

H

-1.420307

1.668312

-4.521451

C

-4.661008

2.461570

0.128467

C

-2.313698

3.608709

-1.786813

H

-5.555312

0.630291

-0.516605

H

-1.567357

4.406996

-1.892344

H

-3.513273

4.171810

0.730796

96

H

-5.604530

2.874868

0.481624

C

1.270160

-4.213619

-0.706037

C

0.978271

-2.804532

-1.208747

H

1.728320

-4.854745

-1.475097

H

0.351798

-2.336850

-0.429873

H

1.925745

-4.206759

0.173974

C

3.351463

1.700941

-0.943637

H

0.322264

-4.682436

-0.411456

H

2.594021

1.805631

-0.147682

C

-3.149116

-0.799437

-2.992484

C

-1.011707

3.495367

-0.003210

H

-3.267785

-1.821732

-3.375481

H

-0.143963

2.833956

-0.153895

H

-3.857645

-0.155119

-3.535663

C

-3.421120

-0.773061

-1.486773

H

-2.133215

-0.483632

-3.242074

H

-2.610972

-1.309347

-0.948829

C

-4.716241

-1.538440

-1.238539

Ni

-0.235470

-0.419705

1.014578

H

-4.986486

-1.571879

-0.176033

O

-0.000443

-0.323186

2.976323

H

-5.563736

-1.111614

-1.797449

C

1.197067

0.237962

2.106425

H

-4.593951

-2.574638

-1.577662

C

1.627518

1.585546

2.356218

C

-0.950758

4.642055

-1.015672

C

2.243889

-0.753021

2.092250

H

-1.758613

5.362912

-0.826180

C

2.955036

1.870618

2.649594

H

0.003561

5.179360

-0.937060

H

0.911906

2.402334

2.288287

H

-1.063367

4.296510

-2.049766

C

3.556898

-0.427292

2.350891

C

-0.900994

4.073545

1.406472

H

1.969524

-1.786935

1.871435

H

0.083650

4.536062

1.549697

C

3.943268

0.885747

2.671242

H

-1.657139

4.850686

1.583003

H

3.231475

2.912567

2.832977

H

-1.028336

3.299358

2.171641

H

4.309753

-1.216704

2.304310

C

2.973666

2.631956

-2.101190

H

4.979064

1.129736

2.900797

H

3.530114

2.374266

-3.014438

O

-1.422632

-1.965879

0.575195

H

1.904264

2.624242

-2.329449

C

-2.015194

-2.794494

1.501266

H

3.231076

3.667605

-1.843166

C

-0.986899

-3.379499

2.481619

C

4.673480

2.200460

-0.365184

H

-0.496640

-2.570391

3.035395

H

5.452746

2.275310

-1.139282

H

-1.443620

-4.080187

3.198947

H

4.527058

3.205893

0.049425

H

-0.214422

-3.921116

1.916112

H

5.023930

1.561959

0.451569

C

-3.090254

-2.037761

2.297201

H

-2.622625

-1.215602

2.853064

H

-3.816902

-1.593191

1.601902

TS13p

H

-3.631178

-2.680267

3.009774

C

-0.315647

-0.118861

-0.465810

C

-2.683684

-3.963746

0.759343

C

-1.478059

0.159772

-2.498526

H

-3.425464

-3.584425

0.043348

C

-0.096203

-0.401211

-2.790339

H

-1.922697

-4.517790

0.190671

H

-2.279466

-0.409275

-2.980142

H

-3.186182

-4.667138

1.441619

H

-1.572332

1.211837

-2.810584

C

-0.821659

0.654531

3.558331

H

-0.135581

-1.467288

-3.069255

H

-1.502697

0.149218

4.254548

H

0.435144

0.141602

-3.579834

H

-0.211645

1.387291

4.113727

N

0.560967

-0.250111

-1.491506

H

-1.433529

1.196302

2.815967

N

-1.543609

0.050169

-1.030783

C

0.085172

-2.899590

-2.443262

C

1.977570

-0.233466

-1.313692

H

0.627195

-3.302022

-3.312914

C

2.636874

1.007208

-1.404351

H

-0.762359

-3.562679

-2.222252

C

2.667360

-1.427099

-1.053043

H

-0.350583

-1.933846

-2.714987

C

4.017093

1.029481

-1.209683

97

C

4.049582

-1.354731

-0.875646

H

1.572958

-4.422200

-2.375978

C

4.718167

-0.140254

-0.945983

H

1.766884

-2.858696

-3.200322

H

4.551741

1.976562

-1.270257

C

2.428413

-3.655121

0.123150

H

4.609504

-2.266094

-0.673124

H

2.316868

-3.142751

1.084330

H

5.795739

-0.104641

-0.798503

H

1.814476

-4.562748

0.164288

C

-2.711291

0.448927

-0.309397

H

3.472937

-3.968837

-0.006291

C

-3.825001

-0.411305

-0.292725

C

-4.674196

-1.638473

-2.302959

C

-2.749759

1.708334

0.330873

H

-4.345056

-0.820530

-2.954971

C

-4.972559

-0.003713

0.389747

H

-4.629439

-2.573893

-2.874262

C

-3.917137

2.059915

1.008716

H

-5.727733

-1.448193

-2.058687

C

-5.020119

1.216860

1.042482

C

-4.372414

-2.883804

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H

-5.841520

-0.659383

0.408986

H

-5.450379

-2.784032

0.017004

H

-3.970372

3.022244

1.512897

H

-4.218243

-3.843241

-0.671061

H

-5.919498

1.518160

1.575113

H

-3.875229

-2.929399

0.811619

C

1.956325

-2.763057

-1.018836

C

2.064925

2.559975

-3.279345

H

0.886416

-2.571922

-0.850125

H

1.797331

1.700030

-3.905088

C

1.891559

2.270070

-1.786546

H

1.444484

3.413035

-3.584004

H

0.822734

2.095891

-1.594857

H

3.111969

2.806555

-3.501693

C

-1.611635

2.708972

0.231890

C

2.299875

3.494681

-0.977489

H

-0.666440

2.148612

0.176907

H

3.342375

3.782812

-1.166691

C

-3.839732

-1.738873

-1.022892

H

1.675370

4.354404

-1.252834

H

-2.801587

-1.982078

-1.296569

H

2.186720

3.310358

0.094424

C

-1.760301

3.559286

-1.032843

Ni

0.241812

-0.496058

1.284288

O

-0.009355

-2.453336

1.716250

H

-2.687442

4.147296

-0.990279

C

-1.335640

-2.803061

1.517347

H

-0.919935

4.260012

-1.131168

H

-1.602019

-2.722234

0.444954

H

-1.799352

2.953107

-1.944622

H

-1.535994

-3.841121

1.840003

C

-1.506787

3.639475

1.436726

H

-2.049889

-2.149615

2.058384

H

-1.494876

3.090844

2.385982

H

-0.582611

4.227597

1.369837

H

-2.334791

4.359557

1.474124

C

0.689487

H

-0.319349

0.943229 1.216108

2.603100 2.928821

C

1.227106

-0.345328

3.002801

C

0.366012

-1.450128

3.280269

H

0.825261

-2.338731

3.708665

H

-0.652421

-1.253488

3.620243

C

1.605047

1.989723

C

2.949816

H

TS13p-Base C

-0.14100700

-0.31011200

-0.63057600

2.286311

C

-0.01921800

-0.28724900

-3.00414800

1.756717

2.194619

C

-1.04668500

-1.32677600

-2.59028500

1.206972

2.989353

2.109993

H

-0.50638900

0.61759200

-3.41569500

H

3.630001

2.561754

1.921320

H

0.69741800

-0.65711100

-3.75030100

C

2.642170

-0.552601

2.851133

H

-1.98662200

-1.25063900

-3.15365700

C

3.469721

0.459932

2.460369

H

-0.66201700

-2.35697700

-2.71282000

H

3.041935

-1.543316

3.070497

N

-1.23278400

-1.00404300

-1.17523700

H

4.538493

0.280934

2.361871

N

0.62995700

0.00441000

C

2.123600

-3.473437

-2.363436

C

-2.11261900

-1.81239900

-0.39806400

H

3.182494

-3.697257

-2.552146

C

-1.61466500

-2.87256700

0.39162000

98

-1.73325100

C

-3.49864300

-1.55921900

-0.46609200

O

1.71515300

-0.82722300

1.97695100

C

-2.52648200

-3.61686900

1.14352000

C

2.80275500

-0.30978900

2.63490400

C

-4.36880800

-2.34148400

0.29414700

C

2.87332600

1.22455300

2.55985300

C

-3.88840500

-3.35581400

1.10783300

H

1.95891000

1.67829000

2.96130100

H

-2.15488200

-4.43479500

1.75879000

H

3.74633700

1.62885400

3.09745300

H

-5.43965000

-2.14288900

0.25250600

H

2.95225700

1.51729200

1.50141600

H

-4.57547200

-3.95283700

1.70523000

C

2.78991800

-0.74947000

4.11400900

C

1.96497000

0.49422600

-1.67493400

H

1.92766800

-0.32464100

4.64072600

C

2.22156000

1.85872500

-1.46180100

H

2.70073000

-1.84489400

4.15114700

C

3.01377500

-0.42381200

-1.86120700

H

3.70269000

-0.45269800

4.65536700

C

3.54789400

2.29156000

-1.45964100

C

4.11427600

-0.84738200

2.03054700

C

4.32481700

0.05303500

-1.85723000

H

4.11657400

-1.94672200

2.06932500

C

4.59350300

1.40083100

-1.66008300

H

4.19039800

-0.53885200

0.97899000

H

3.75962800

3.34676100

-1.29086900

H

5.00373700

-0.47831500

2.56593400

H

5.14851900

-0.64929400

-1.98476700

C

-4.89109300

-1.08714500

-2.49670000

H

5.62277400

1.75553800

-1.65017100

H

-4.29317900

-1.79631900

-3.08314100

C

-4.08244100

-0.47737400

-1.35141000

H

-5.76288100

-1.63408200

-2.11268100

H

-3.24471300

0.08205100

-1.78826000

H

-5.26121800

-0.30661800

-3.17436800

C

-0.16703900

-3.32224800

0.35270900

C

-4.93433300

0.51661500

-0.56551500

H

0.43555400

-2.51614500

-0.08373400

H

-5.85046100

0.04710700

-0.18238500

C

2.75233900

-1.90969200

-1.98416300

H

-4.37728700

0.92638500

0.28514700

H

1.67061200

-2.05076900

-2.11657600

H

-5.23280900

1.35751400

-1.20507700

C

1.09485400

2.84481100

-1.27575200

C

0.82439800

3.59745400

-2.57788600

H

0.20103500

2.26648900

-1.01671000

H

1.69615400

4.20221800

-2.86861200

Ni

0.16508300

0.13773400

1.07771300

H

0.61024600

2.90939000

-3.40714500

O

-0.34857800

1.25521300

2.66810800

H

-0.03468700

4.27115300

-2.45792400

C

-0.44079200

0.55652600

3.86987300

C

1.33008800

3.82304200

-0.13019300

H

-0.13032100

-0.49643800

H

1.55722200

3.29261800

0.80227200

H

0.21270700

1.04012200

4.61247100

H

2.15644300

4.51628000

-0.34570200

H

-1.47580900

0.59282900

4.27293900

H

0.42419700

4.42069400

0.03535300

C

-1.82625400

1.09572400

1.71427500

C

3.45114300

-2.53327900

-3.18859500

H

-2.41704700

1.08215100

2.64906000

H

3.18719400

-2.02080400

-4.12332200

H

-2.14541900

0.23615400

1.11454800

H

4.54416800

-2.49540400

-3.08722300

C

-1.96151000

2.37615400

1.00666900

H

3.17152900

-3.59035000

-3.28647600

C

-1.99958700

3.57120500

1.74370900

C

3.13429000

-2.61201300

-0.68337800

C

-2.15186600

2.46296700

-0.38217900

H

2.89242900

-3.68331800

-0.74008600

C

-2.22837100

4.79492000

1.12110200

H

4.21459800

-2.52548600

-0.49948100

H

-1.83769700

3.51587400

2.81878000

H

2.61193600

-2.15914500

0.17592000

C

-2.40388300

3.67717500

-1.00082800

C

-0.06352200

-4.55604300

-0.54833700

H

-2.08318200

1.55079800

-0.97458500

H

-0.61336900

-5.40632900

-0.11950800

C

-2.43871200

4.85937500

-0.25288200

H

-0.47971700

-4.36617200

-1.54765100

H

-2.24797900

5.70663100

1.71730300

H

0.98412000

-4.86233000

-0.66809500

H

-2.56265800

3.70742600

-2.07871700

C

0.42847000

-3.59495200

1.73085800

H

-2.62512500

5.81505400

-0.73983700

H

-0.13350100

3.77788900

99

-4.36203200

2.28271000

H

1.45841900

-3.96006800

1.61758500

C

-2.575773

-2.494355

0.995413

H

0.50413200

-2.66309000

2.30589600

H

-1.937214

-3.133759

0.373515

H

-1.947900

-2.108314

1.812809

H

-3.354021

-3.116935

1.448156

Ni

-0.295006

0.055944

1.288001

0.431994

2.930898

IN30 C

-0.071205

-0.807224

-0.340609

O

-0.793196

C

-0.784812

-1.851915

-2.324323

C

0.445186

-2.133957

-2.111442

1.613602

0.610408

C

0.703189

C

-0.357397

2.547256

-0.048539

H

-1.386767

-2.763606

-2.421052

C

1.794981

1.899360

0.824536

H

-0.970951

-1.225497

-3.207895

C

0.191659

3.744771

-0.509762

H

0.903770

-3.188387

-1.869015

H

-1.420506

H

1.321463

-1.866589

-2.976027

C

2.337550

3.098148

0.364063

N

1.022967

-1.291213

-0.952083

H

2.431445

1.188187

1.350607

N

-1.139722

-1.133062

-1.095362

C

1.541602

4.020265

-0.311357

C

2.356538

-1.139439

-0.471792

H

-0.442534

4.465708

-1.024437

C

3.197188

-0.232996

-1.132656

H

3.393104

3.308507

0.534636

C

2.775640

-1.872100

0.644535

H

1.969105

4.952959

-0.673779

C

4.499470

-0.084789

-0.658836

C

-1.958085

1.172857

3.090795

C

4.084501

-1.687086

1.092258

H

-2.406740

0.973145

4.078505

C

4.940955

-0.805867

0.444351

H

-1.757058

2.258421

3.045620

H

5.162767

0.624662

-1.151282

H

-2.738060

0.955386

2.330376

H

4.427596

-2.244936

1.962075

H

5.957629

-0.673837

0.807586

C

-2.467285

-0.706229

-0.794407

IN30’

C

-3.181868

-1.368390

0.214082

C

0.01261400

-0.60911800

-0.71044200

C

-3.011245

0.374967

-1.503984

C

-0.64144300

-1.92746200

-2.53834200

C

-4.471610

-0.923301

0.504066

C

0.61448800

-2.52596300

-1.93173800

C

-4.302784

0.789114

-1.178976

H

-1.44124600

2.345550

-0.194960

-2.65867900

-2.70243100

C

-5.029392

0.145560

-0.185039

H

-0.44039700

-1.42296500

-3.49784200

H

-5.036533

-1.424940

1.288084

H

0.40750600

-3.45912900

-1.38012900

H

-4.734927

1.634117

-1.712863

H

1.39886700

-2.73356700

-2.66962200

H

-6.034503

0.482558

0.057433

N

1.02338900

-1.47126200

-0.99914200

C

1.840320

-2.789482

1.371767

N

-1.01899900

-0.93691000

-1.52692900

H

1.147216

-2.217344

2.006156

C

2.15364800

-1.69758100

-0.15633600

H

1.224357

-3.384516

0.686123

C

3.43023200

-1.42458000

-0.66277500

H

2.392849

-3.476710

2.020097

C

1.95992100

-2.22658300

1.13001900

C

2.687949

0.610549

-2.261299

C

4.53418800

-1.67401700

0.15170000

H

2.416861

0.016871

-3.144612

C

3.09294200

-2.44721100

1.91666300

H

1.795358

1.171203

-1.950267

C

4.36750100

-2.17257200

1.43710500

H

3.445392

1.336537

-2.572775

H

5.52986800

-1.44165000

-0.22513400

C

-2.234702

1.084352

-2.573644

H

2.96044200

-2.84606000

2.92187600

H

-1.166777

1.148709

-2.328675

H

5.23596000

-2.34997500

2.06948100

H

-2.329033

0.581878

-3.546374

C

-2.36489000

-0.45859500

-1.47887500

H

-2.605789

2.106475

-2.704522

C

-3.33509800

-1.32579300

-0.95295500

100

C

-2.70366500

0.79975300

-1.98176500

H

-3.83084800

0.99077900

1.20781100

C

-4.66879100

-0.92856200

-0.98557200

H

-3.83950400

1.64425400

2.87020300

C

-4.05200500

1.16579200

-1.99119000

C

-3.07084800

-0.99442900

2.90708200

C

-5.02994800

0.30866500

-1.50935400

H

-3.76380300

-1.31287400

2.11497400

H

-5.42564600

-1.58926400

-0.56297100

H

-2.40913700

-1.84112900

3.14598400

H

-4.32393200

2.14809400

-2.37627200

H

-3.66375800

-0.75393600

3.80298800

H

-6.07557300

0.61115900

-1.52334800

C

0.42129900

C

0.59481900

-2.54945500

1.65186700

H

-0.11318300

4.24896500

2.20216200

H

-0.05871900

-1.65622900

1.72409900

H

1.11808500

3.00640000

2.50625600

H

0.07044500

-3.25349300

0.98800400

H

1.07895600

3.84897900

0.94939100

H

0.66425800

-3.01822700

2.64039500

C

3.60319400

-0.82677400

-2.02446600

H

3.29911100

-1.51718300

-2.82390900

TS15

H

2.99478500

0.08202100

-2.12150600

C

-0.199147

-0.810224

-0.246562

H

4.64998800

-0.55497700

-2.19754300

C

-0.987107

-2.024419

-2.090132

C

-1.65289100

1.76629200

-2.41867500

C

0.446983

-2.436755

-1.795485

H

-0.85038800

1.27716100

-2.98508600

H

-1.679596

-2.868726

-2.177834

H

-2.08024100

2.56768100

-3.03178900

H

-1.062163

-1.416319

-3.004681

3.39930400

1.72632300

H

-1.18474500

2.21495100

-1.52751600

H

0.511783

-3.437216

-1.338258

C

-2.92140600

-2.58628900

-0.26151300

H

1.098206

-2.423278

-2.675598

H

-2.38101300

-3.28985100

-0.91047300

N

0.855687

-1.422373

-0.814362

H

-2.25440500

-2.28867100

0.56192000

N

-1.303859

-1.207764

-0.911863

H

-3.79039600

-3.11129500

0.15111900

C

2.204807

-1.353533

-0.354997

Ni

-0.08429300

0.84660700

0.44640400

C

3.125675

-0.630131

-1.124487

O

-0.47675700

2.47559500

1.26771100

C

2.565661

-2.011457

0.826537

C

1.53095100

1.57152200

-0.25185700

C

4.445586

-0.575823

-0.680442

C

1.71536900

2.31066000

-1.42945100

C

3.896454

-1.926596

1.238341

C

2.66207600

1.42753500

0.57023200

C

4.828568

-1.216766

0.491808

C

2.94261600

2.89167800

-1.75870800

H

5.172615

-0.004628

-1.255532

H

0.87649100

2.46982800

-2.10789000

H

4.197179

-2.428242

2.156783

C

3.89273700

1.99387100

0.24965100

H

5.861540

-1.160995

0.827743

H

2.57253800

0.86281500

1.50218100

C

-2.615701

-0.701809

-0.661518

C

4.04273600

2.73549100

-0.92126700

C

-3.421149

-1.375434

0.267602

H

3.03701700

3.47163500

-2.67847100

C

-3.067734

0.422964

-1.363557

H

4.74332900

1.85060900

0.91821800

C

-4.683193

-0.850464

0.541091

H

5.00257700

3.18467600

-1.17535900

C

-4.334356

0.920519

-1.053423

O

-1.47004700

-0.20736700

C

-5.130811

0.297736

-0.101525

C

-2.23438100

0.20601800

2.43426500

H

-5.318444

-1.354343

1.267624

C

-1.34775600

0.65563900

3.60355500

H

-4.694510

1.805556

-1.575659

H

-0.74004500

1.50287700

3.27014500

H

-6.113885

0.700825

0.130565

H

-1.93824000

0.94748900

4.48695100

C

1.555886

-2.753667

1.649027

H

-0.68134200

-0.17186200

3.89168300

H

0.946438

-2.061114

2.246270

C

-3.19079900

1.33585100

2.03388700

H

0.855526

-3.328429

1.029513

H

-2.59419100

2.18848900

1.69225200

H

2.048968

-3.446403

2.338170

1.35478500

101

C

2.688620

0.126716

H

2.283369

-0.529017

H

1.906758

H

-2.341323

C

2.290313

-1.308795

-0.354827

-3.123210

C

2.998965

-0.442917

-1.198811

0.853375

-2.079454

C

2.881843

-1.915218

0.760537

3.527971

0.678857

-2.775469

C

4.335486

-0.182190

-0.898124

C

-2.255909

1.049422

-2.458033

C

4.218140

-1.619731

1.031580

H

-1.178478

1.012097

-2.258719

C

4.940125

-0.761932

0.210136

H

-2.439694

0.545077

-3.416989

H

4.896397

0.499458

-1.535945

H

-2.530545

2.100771

-2.594664

H

4.692957

-2.076111

1.898934

C

-2.944158

-2.625761

0.940666

H

5.981526

-0.543521

0.436717

H

-2.551506

-3.354408

0.219513

C

-2.542091

-0.825376

-0.636031

H

-2.133125

-2.409041

1.647030

C

-3.423421

-1.402054

0.289842

H

-3.757854

-3.103599

1.494830

C

-2.915122

0.270239

-1.428796

Ni

-0.251274

0.317944

1.237316

C

-4.675226

-0.812521

0.462814

O

-0.478538

1.332780

2.856536

C

-4.173577

0.836081

-1.217413

C

0.680995

1.675148

0.331535

C

-5.044030

0.307309

-0.273413

C

0.047901

2.637062

-0.459857

H

-5.367171

-1.246178

1.183412

C

2.047797

1.822753

0.586851

H

-4.468127

1.699501

-1.812596

C

0.764517

3.702190

-1.009146

H

-6.021339

0.760498

-0.121624

H

-1.027975

C

2.099717

-2.844006

1.637304

C

2.766954

2.881880

2.574442

0.036949

-0.631449

H

1.200606

-2.350597

2.030989

H

2.564375

1.108785

1.229369

H

1.763768

-3.732191

1.086091

C

2.130263

3.820121

-0.772734

H

2.708283

-3.188372

2.479532

H

0.250517

4.443397

-1.620045

C

2.326356

0.238108

-2.350886

H

3.832776

2.974560

0.244316

H

1.796527

-0.463895

-3.008120

H

2.692893

4.645302

-1.204971

H

1.586161

0.960259

-1.979250

H

-1.082706

-0.745787

2.299776

H

3.053654

0.787266

-2.957034

H

-0.951528

0.050115

2.761341

C

-2.023071

0.800036

-2.511468

C

-1.518641

2.249581

2.686473

H

-0.965048

0.777622

-2.228031

H

-1.226860

3.072791

2.014110

H

-2.141390

0.217504

-3.435837

H

-2.431115

1.785923

2.253609

H

-2.274504

1.838528

-2.751995

H

-1.802326

2.686444

3.656449

C

-3.033470

-2.622456

1.063433

H

-2.740722

-3.444169

0.396980

H

-2.171800

-2.408422

1.708321

H

-3.864309

-2.972353

1.684446

Ni

-0.188204

0.170416

1.280817

1.224064

2.968854

IN31 C

-0.144139

-0.952458

-0.137383

O

-0.463100

C

-0.906614

-2.265249

-1.926894

C

0.455891

1.727275

0.337587

C

0.541466

-2.628496

-1.620828

C

-0.311339

2.652816

-0.383705

H

-1.573000

-3.135036

-1.962467

C

1.818726

2.025380

0.492730

H

-1.003207

-1.718532

-2.878337

C

0.250426

3.801589

-0.944818

H

0.630265

-3.618088

-1.147254

H

-1.385186

H

1.189981

-2.616375

-2.504134

C

2.393371

3.166691

-0.064837

N

0.924889

-1.578823

-0.671325

H

2.460758

1.336598

1.048876

N

-1.243304

-1.396062

-0.796123

C

1.610243

4.057473

-0.795541

102

2.482438

-0.507642

H

-0.375806

4.497716

-1.503174

H

-1.782880

1.194555

2.931884

H

3.458700

3.357889

0.066483

H

-1.350878

1.846177

1.326001

H

2.054765

4.946999

-1.238657

H

-2.860708

2.345817

2.109802

H

-0.589897

-1.095058

2.081779

C

2.244120

1.944350

1.852113

H

-0.772483

0.493110

3.517961

H

1.171599

1.798668

1.678042

C

-1.511571

2.183349

2.833076

H

2.452766

1.804537

2.923577

H

-1.116133

2.991119

2.214966

H

2.486486

2.983438

1.597489

H

-2.387194

1.749920

2.327696

C

2.904141

-2.599511

-0.285724

H

-1.797981

2.574833

3.815759

H

2.543035

-3.080207

0.634226

H

2.063618

-2.569913

-0.997978

H

3.711078

-3.213184

-0.703334

Ni

0.039841

-0.392268

-1.356921

TS16 C

0.181165

-0.644746

0.472895

O

0.329326

-2.169507

-1.968919

C

1.103129

-1.082474

2.617069

C

-0.422344

1.434758

-1.180406

C

-0.427419

-1.313075

2.667501

C

0.513538

2.437445

-0.894197

H

1.673777

-1.988995

2.848442

C

-1.770592

1.800908

-1.325517

H

1.425648

-0.268490

3.276773

C

0.110621

3.764478

-0.727017

H

-0.686077

-2.362875

2.850202

H

1.566185

2.173225

-0.788338

H

-0.927469

-0.680518

3.408820

C

-2.172658

3.126033

-1.161606

N

-0.849637

-0.930713

1.292719

H

-2.516494

1.036482

-1.546961

N

1.322080

-0.704829

1.192115

C

-1.233522

4.111172

-0.854176

C

-2.228801

-0.813786

0.930677

H

0.850129

4.529720

-0.495222

C

-2.903560

0.369709

1.263546

H

-3.224026

3.389815

-1.268515

C

-2.856404

-1.852102

0.231552

H

-1.546827

5.144349

-0.721960

C

-4.238035

0.504216

0.880318

C

0.188619

-1.499127

-3.150552

C

-4.191045

-1.679245

-0.145088

H

1.087336

-1.380781

-3.772112

C

-4.875257

-0.511720

0.175990

H

-0.711289

-1.711689

-3.745284

H

-4.766900

1.424713

1.118390

H

-0.074435

-0.091269

-2.924193

H

-4.691564

-2.474555

-0.692727

H

-5.913316

-0.393551

-0.124588

C

2.612374

-0.301247

0.721937

IN32

C

3.398232

-1.206679

-0.004720

C

-0.089349

-0.439827

-0.484194

C

3.068490

0.992065

1.020469

C

-0.881213

-1.020607

-2.633800

C

4.645145

-0.779579

-0.466539

C

0.581688

-1.416369

-2.525684

C

4.320332

1.384638

0.543341

H

-1.532388

-1.836537

-2.968154

C

5.099704

0.507350

-0.202193

H

-1.031714

-0.164246

-3.310078

H

5.261592

-1.472415

-1.034849

H

0.716440

-2.507016

-2.448742

H

4.677411

2.389645

0.757997

H

1.193956

-1.057747

-3.360475

H

6.070415

0.826091

-0.573314

N

0.969241

-0.779118

-1.259438

C

-2.106463

-3.110787

-0.118222

N

-1.188061

-0.638990

-1.249592

H

-1.317913

-2.903555

-0.859461

C

2.336414

-0.698888

-0.867865

H

-1.620857

-3.537878

0.770369

C

3.124710

0.318972

-1.425975

H

-2.792803

-3.861547

-0.527457

C

2.864653

-1.636613

0.029420

C

-2.182489

1.499048

C

4.454736

0.424765

-1.021233

1.954478 103

C

4.200826

-1.493492

0.410504

H

-1.403690

-0.567816

3.632754

C

4.987872

-0.468900

-0.099630

H

0.405238

-0.975022

3.811341

H

5.073015

1.219793

-1.436498

H

1.293269

1.056369

3.158390

H

4.624808

-2.211721

1.110991

H

6.026304

-0.375473

0.210843

C

-2.526829

-0.339643

-0.856626

IN26p

C

-3.286794

-1.341273

-0.236122

C

-0.335718

0.628032

0.563829

C

-3.065249

0.919759

-1.155733

C

-1.498747

2.224152

1.857729

C

-4.598279

-1.034361

0.129607

C

-0.029915

2.233138

2.269953

C

-4.377288

1.188675

-0.765902

H

-1.778937

3.130085

1.294233

C

-5.137530

0.220687

-0.121658

H

-2.190075

2.125873

2.703571

H

-5.199703

-1.800507

0.616666

H

0.418995

3.234154

2.266733

H

-4.802169

2.168389

-0.981214

H

0.124569

1.795230

3.270706

H

-6.160576

0.441811

0.175037

N

0.571113

1.379153

1.241487

C

2.036606

-2.767096

0.556212

N

-1.555787

1.045853

0.986960

H

1.329371

-2.442630

1.332730

C

1.972933

1.129428

1.178615

H

1.420329

-3.215447

-0.233932

C

2.529718

0.111930

1.968382

H

2.678006

-3.550849

0.972510

C

2.753451

1.906642

0.306234

C

2.561511

1.275595

-2.433761

C

3.899972

-0.130397

1.852002

H

2.485688

0.820374

-3.430884

C

4.115351

1.620903

0.213837

H

1.556656

1.614696

-2.152240

C

4.685185

0.611189

0.979699

H

3.205181

2.156275

-2.535227

H

4.356869

-0.916637

2.452082

C

-2.273397

1.948584

-1.904595

H

4.740392

2.195607

-0.467520

H

-1.214238

1.926875

-1.624259

H

5.750218

0.403790

0.897928

H

-2.336350

1.787839

-2.989902

C

-2.771788

0.605468

0.386733

H

-2.657103

2.956819

-1.709429

C

-3.204157

1.193820

-0.811416

C

-2.712036

-2.695750

0.034739

C

-3.494900

-0.420799

1.015245

H

-2.137378

-3.075378

-0.819759

C

-4.383533

0.717099

-1.385664

H

-2.023714

-2.649359

0.888592

C

-4.663655

-0.869784

0.402118

H

-3.506256

-3.415024

0.259814

C

-5.105676

-0.306705

-0.788919

Ni

-0.135815

-0.102373

1.446920

H

-4.739346

1.153938

-2.318202

O

-0.572147

-1.790219

2.172608

H

-5.236246

-1.673097

0.862144

C

0.984447

1.562951

2.247128

H

-6.021388

-0.667734

-1.252589

C

-0.357739

1.963630

2.069916

C

2.123440

2.972182

-0.565687

C

1.966139

2.010515

1.341196

H

1.173099

3.268291

-0.096195

C

-0.687557

2.814221

0.996817

C

1.696515

-0.717139

2.923191

H

-1.100785

1.755377

2.837388

H

0.649189

-0.392235

2.836564

C

1.627805

0.316461

C

-2.981206

-1.070441

2.282458

2.873452

H

2.999037

1.692086

1.469958

H

-2.321807

-0.345939

2.784966

C

0.296338

3.278360

0.143207

C

-2.437443

2.310596

-1.489154

H

-1.722467

3.125125

0.863489

H

-1.541451

2.528418

-0.888948

H

2.398865

3.236506

-0.360630

Ni

0.070030

-0.634813

-0.732220

H

0.036644

3.955810

-0.668963

C

0.675748

-3.089789

-1.031775

C

-0.480908

-0.939747

3.150648

C

1.107129

-1.965023

-1.783416

104

C

0.159671

-1.343013

-2.641230

H

-3.636150

3.894730

-0.578372

C

-1.159142

-1.846363

-2.725703

C

-1.946130

1.887308

-2.870944

C

-1.534324

-2.974534

-2.011741

H

-2.780857

1.591906

-3.520493

C

-0.606876

-3.600628

-1.166439

H

-1.416472

2.712194

-3.364008

H

1.398356

-3.582747

-0.381581

H

-1.259516

1.036473

-2.778647

H

0.483898

-0.555851

-3.323857

H

-1.877087

-1.347481

-3.375015

IN27p

H

-2.546825

-3.362217

-2.095503

C

-0.221159

-0.023813

-0.475641

H

-0.899725

-4.477922

-0.592952

C

-1.252184

0.420139

-2.536429

C

2.549876

-1.571083

-1.757814

C

0.260854

0.341614

-2.745893

H

2.682660

-0.557431

-2.183138

H

-1.779782

-0.412497

-3.021070

H

2.899166

-1.516597

-0.705651

H

-1.697347

1.356074

-2.897952

O

3.327024

-2.509993

-2.468925

H

0.553044

-0.463997

-3.431672

C

4.685675

-2.194710

-2.400872

H

0.682562

1.280186

-3.129023

H

5.238892

-2.945884

-2.971808

N

0.759238

0.050579

-1.393168

H

4.896993

-1.197627

-2.827636

N

-1.376321

0.308600

-1.076762

H

5.053926

-2.196428

-1.359180

C

2.159934

0.069574

-1.093019

C

-2.129408

-2.290856

1.932580

C

2.796887

1.317666

-0.935612

H

-2.733277

-3.033212

1.391788

C

2.869357

-1.137176

-1.001652

H

-1.286032

-2.014009

1.284532

C

4.163985

1.328013

-0.661985

H

-1.737257

-2.765845

2.841839

C

4.235168

-1.072407

-0.715513

C

-4.089759

-1.447335

3.258996

C

4.878814

0.143764

-0.543440

H

-4.761272

-0.605235

3.463645

H

4.675962

2.281727

-0.541324

H

-4.698556

-2.278674

2.881088

H

4.804312

-1.997339

-0.638074

H

-3.657649

-1.779857

4.210225

H

5.944789

0.170653

-0.326840

C

2.147207

-0.502583

4.366970

C

-2.596111

0.627325

-0.403948

H

1.497303

-1.048132

5.061833

C

-3.682812

-0.255696

-0.476903

H

3.171548

-0.867372

4.518421

C

-2.690012

1.869754

0.260260

H

2.132405

0.559027

4.643665

C

-4.894352

0.146080

0.092400

C

1.726530

-2.196779

2.550485

C

-3.916960

2.215923

0.823683

H

2.749845

-2.594695

2.560257

C

-5.015274

1.369370

0.730237

H

1.132676

-2.785661

3.260801

H

-5.754370

-0.519720

0.042027

H

1.306599

-2.343001

1.547210

H

-4.023026

3.167308

1.340049

C

2.985590

4.222594

-0.702890

H

-5.966472

1.665570

1.167407

H

2.429686

5.009686

-1.225826

C

2.214115

-2.477109

-1.252666

H

3.297543

4.614035

0.272457

H

1.124153

-2.342623

-1.239715

H

3.891249

4.029429

-1.291976

C

2.069769

2.632528

-1.140689

C

1.785429

2.391562

-1.939326

H

0.990145

2.425922

-1.144031

H

2.702591

2.066853

-2.451653

C

-1.517705

2.831431

0.333047

H

1.120551

1.519166

-1.839170

H

-0.593534

2.235106

0.381065

H

1.294193

3.143055

-2.571224

C

-3.570677

-1.617468

-1.124343

C

-3.277723

3.584007

-1.567677

H

-2.507087

-1.806395

-1.325275

H

-2.694515

4.408193

-1.996168

Ni

-0.200260

-1.055560

1.163429

H

-4.159209

3.438504

-2.205271

O

-0.767067

-2.416785

0.032525

105

C

-0.888509

-3.729302

0.441257

H

3.493646

3.583623

-2.480887

H

-1.172879

-4.358558

-0.425013

H

2.355939

2.526906

-3.316551

H

0.044730

-4.168491

0.847647

C

2.320774

3.658061

-0.039449

H

-1.669921

-3.894485

1.211992

H

3.381318

3.930728

0.032847

C

0.173025

H

1.768459

4.582544

-0.254266

H

-0.886351

0.587145

2.862125

H

1.998210

3.286327

0.937379

C

0.654261

-0.955539

3.002204

0.361386

2.719072

C

-0.275234

-2.023083

2.877960

H

0.092837

-3.047341

2.923192

H

-1.308804

-1.881744

3.201624

C

1.094343

1.431857

C

2.445092

H

IN26p-Al C

-1.386533

0.817478

0.156117

2.581021

C

-3.475976

1.872998

0.449112

1.206095

2.622429

C

-2.371539

2.907534

0.641387

0.704820

2.442345

2.458197

H

-4.035792

2.027537

-0.488162

H

3.149597

2.026001

2.497187

H

-4.199053

1.845763

1.273332

C

2.072961

-1.155378

3.008925

H

-2.508177

3.811781

0.035696

C

2.933197

-0.108034

2.828159

H

-2.268662

3.218097

1.694308

H

2.449145

-2.163882

3.176034

N

-1.184086

2.157937

0.215115

H

4.007292

-0.282318

2.836356

N

-2.708542

0.624771

0.376590

C

2.634514

-3.016720

-2.619806

C

0.118925

2.736679

0.230668

H

2.124704

-3.963830

-2.834917

C

0.864128

2.734086

1.419665

H

2.393376

-2.310923

-3.425137

C

0.619690

3.285585

-0.961910

H

3.716884

-3.202225

-2.659993

C

2.149704

3.278889

1.386465

C

2.532484

-3.483039

-0.151560

C

1.911705

3.811032

-0.950108

H

3.601306

-3.732606

-0.108767

C

2.671614

3.807795

0.214106

H

2.229371

-3.090582

0.828305

H

2.752540

3.280893

2.293991

H

1.984784

-4.416778

-0.326448

H

2.329866

4.228086

-1.864649

C

-4.376792

-1.683711

-2.420127

H

3.677916

4.222287

0.206210

H

-5.449895

-1.546739

-2.228867

C

-3.346169

-0.640166

0.203574

H

-4.074080

-0.906216

-3.133625

C

-3.674021

-1.073993

-1.089088

H

-4.250291

-2.659281

-2.905555

C

-3.619544

-1.414086

1.342980

C

-4.005789

-2.711191

-0.152620

C

-4.272100

-2.328161

-1.223648

H

-5.076705

-2.655207

0.083504

C

-4.215189

-2.660948

1.159668

H

-3.812976

-3.701186

-0.584042

C

-4.538858

-3.115751

-0.112944

H

-3.433635

-2.635990

0.779759

H

-4.529910

-2.692721

-2.217363

C

-1.456467

3.712397

-0.916617

H

-4.426416

-3.287896

2.023794

H

-2.375606

4.306499

-1.007994

H

-5.004125

-4.091273

-0.238219

H

-0.607772

4.408127

-0.862420

C

-0.184736

3.223614

-2.242481

H

-1.347667

3.127005

-1.837740

H

-1.247477

3.150584

-1.965304

C

-1.537524

3.716308

1.575187

C

0.330065

H

-0.600767

4.284262

1.646285

H

-0.690066

1.781665

2.530082

H

-2.348902

4.454842

1.541603

C

-3.200526

-0.949663

2.721088

H

-1.655262

3.129684

2.494891

H

-3.119812

0.147998

2.697538

C

2.449266

3.244443

-2.492907

C

-3.391214

-0.241861

-2.322641

H

1.817722

4.113680

-2.719129

H

-2.919776

0.701799

-2.008283

106

2.151618

2.712871

Ni

-0.078855

-0.485948

-0.088008

H

-0.192448

2.805870

4.716906

C

1.020224

-2.101866

0.358610

C

1.158054

0.950323

3.164274

C

1.684564

-1.288378

-0.603042

H

2.215587

1.213917

3.301314

C

1.464189

-1.564873

-1.980027

H

0.786897

0.559988

4.120025

C

0.660080

-2.615534

-2.378507

H

1.094826

0.145667

2.418906

C

-0.014836

-3.396666

-1.424044

C

-0.014330

4.455481

-3.124360

C

0.151536

-3.132812

-0.076522

H

-0.713684

4.414634

-3.967461

H

1.294984

-2.043214

1.413161

H

-0.198899

5.383990

-2.571551

H

1.982283

-0.956169

-2.721492

H

0.994713

4.514312

-3.552498

H

0.526273

-2.821118

-3.438574

C

0.169517

1.950155

-3.011451

H

-0.673831

-4.199885

-1.745667

H

1.232597

1.960920

-3.294507

H

-0.360131

-3.738987

0.668550

H

-0.007303

1.055387

-2.396303

C

2.684520

-0.245876

-0.226079

H

-0.425143

1.868728

-3.930534

H

2.427930

0.707966

-0.715824

C

-4.683298

0.098289

-3.063616

H

2.719235

-0.076230

0.859188

H

-4.478202

0.755899

-3.917089

O

4.027727

-0.587076

-0.673573

H

-5.166459

-0.806608

-3.454523

C

4.855480

0.573115

-0.698410

H

-5.407119

0.600070

-2.409280

H

5.830393

0.276955

-1.087186

C

-2.393386

-0.940454

-3.242326

H

4.402280

1.330936

-1.350284

H

-2.755939

-1.930243

-3.551026

H

4.971818

0.988803

0.313971

H

-2.226240

-0.348459

-4.151311

H

-1.432008

-1.074710

-2.731315

Al

4.911136

-2.221564

0.254146

C

6.805691

-1.943278

-0.265874

H

7.384905

-2.837808

0.003051

H

6.945967

-1.812949

-1.348529

H

7.298331

-1.098679

0.235325

C

-0.559022

0.101840

-0.842681

C

4.021946

-3.764041

-0.594207

C

-2.148146

0.248891

-2.580262

H

4.577368

-4.690114

-0.390245

C

-0.756224

0.249423

-3.189465

H

2.991255

-3.925312

-0.252996

H

-2.834401

-0.474777

-3.036593

TS13p-Al

H

3.986584

-3.657969

-1.687169

H

-2.612458

1.244526

-2.646341

C

4.457720

-1.749209

2.132923

H

-0.525219

-0.685714

-3.725067

H

3.407034

-1.944080

2.392261

H

-0.584497

1.082184

-3.881188

H

5.061456

-2.338500

2.836410

N

0.093865

0.377925

-1.996944

H

4.658617

-0.693631

2.374192

N

-1.867059

-0.094517

C

-4.197141

-1.323060

3.812778

C

1.514823

0.400983

-2.177814

H

-3.907951

-0.858883

4.762912

C

2.209051

1.617907

-2.064144

H

-5.214773

-0.997173

3.567701

C

2.162293

-0.795397

-2.521216

H

-4.224282

-2.406913

3.984075

C

3.560752

1.623231

-2.406823

C

-1.809779

-1.497289

3.044733

C

3.518627

-0.740391

-2.845603

H

-1.827461

-2.596201

3.054688

C

4.205488

0.462668

-2.816247

H

-1.080098

-1.176758

2.286188

H

4.131697

2.544494

-2.328766

H

-1.472767

-1.154707

4.031802

H

4.044783

-1.657467

-3.106047

C

0.260257

3.216123

3.806296

H

5.260662

0.493401

-3.078493

H

1.260925

3.580131

4.072783

C

-2.869085

-0.602346

-0.293695

H

-0.331432

4.084086

3.489780

C

-2.817652

-1.965418

0.082536

107

-1.177369

C

-3.907927

0.237310

0.147538

C

3.552807

-3.074673

2.162341

C

-3.809420

-2.445294

0.937635

H

3.243032

-3.709072

3.006009

C

-4.884853

-0.299784

0.989465

H

3.183619

-3.554184

1.245709

C

-4.834551

-1.623690

1.389754

H

4.649691

-3.140926

2.121244

H

-3.792919

-3.485941

1.250088

C

1.671006

-3.014430

-3.654554

H

-5.697668

0.334715

1.337611

H

1.074487

-3.931934

-3.572361

H

-5.599858

-2.023963

2.050974

H

1.376261

-2.497427

-4.576330

C

1.465592

-2.135595

-2.425143

H

2.718365

-3.321903

-3.766053

H

0.386970

-1.960400

-2.321464

C

1.918597

-2.844660

-1.148997

C

1.533569

2.844108

-1.481755

H

2.999137

-3.040198

-1.165687

H

0.980807

2.492832

-0.595589

H

1.713721

-2.225687

-0.264332

C

-4.031088

1.681030

-0.294839

H

1.403921

-3.809322

-1.028674

H

-3.052333

1.998504

-0.686117

C

-1.638173

-4.221469

0.301985

C

-1.753956

-2.904496

-0.459453

H

-2.511064

-4.864355

0.126704

H

-0.783980

-2.386980

-0.384206

H

-0.758233

-4.774151

-0.048394

H

-1.533424

-4.082758

1.383502

Ni

0.097614

0.275702

0.902168

O

1.057366

-1.216352

2.268891

C

-2.014494

-3.234558

-1.932238

C

0.406228

-2.437589

2.528903

H

-2.982193

-3.743055

-2.038732

H

0.831444

-3.229959

1.899525

H

-2.031190

-2.347340

-2.573167

H

0.524591

-2.736655

3.584318

H

-1.236792

-3.907811

-2.317582

H

-0.667050

-2.346366

2.301095

C

-5.071726

1.805179

-1.411495

C

-0.919128

1.724568

1.760356

H

-6.066407

1.536225

-1.032258

H

-1.875920

1.200294

1.876218

H

-5.123839

2.834890

-1.786155

C

0.190910

1.359679

2.624067

H

-4.858241

1.142211

-2.258129

C

0.208269

0.104280

3.293106

C

-4.397776

2.629051

0.845768

H

0.910191

-0.040888

4.113706

H

-4.362160

3.668658

0.497091

H

-0.740727

-0.422999

3.398728

H

-5.416810

2.451102

1.210584

C

-0.943102

3.054368

1.229970

H

-3.714656

2.533848

1.697898

3.925003

1.452875

C

0.086016

C

0.517825

3.488808

-2.423351

H

-1.804460

3.371971

0.643556

H

0.983820

3.766437

-3.378643

H

0.043882

4.931299

1.038311

H

-0.329383

2.824959

-2.630430

C

1.275036

2.290054

2.780678

H

0.112573

4.402705

-1.969511

C

1.215942

3.534575

2.227048

C

2.528057

3.891692

-0.999952

H

2.134433

1.984237

3.377016

H

3.060818

4.366813

-1.835270

H

2.031382

4.238324

2.378314

H

1.996095

4.685413

-0.462226

H

3.267349

3.458484

-0.315121

Al

3.024573

-1.174645

2.434768

C

3.510223

0.153068

1.034154

H

4.034695

1.029171

1.443026

H

4.153560

-0.275037

0.251603

H

2.619201

0.543247

0.512808

C

-0.154186

0.583761

0.414258

C

3.319859

-0.660055

4.342687

C

0.056644

2.399100

1.884641

H

2.704660

-1.257434

5.035055

C

-1.147563

1.594782

2.293563

H

4.361917

-0.891821

4.606970

H

0.726927

2.669928

2.705562

H

3.170994

0.396054

4.610813

H

-0.230235

3.321957

1.352635

IN27p-Al

108

H

-0.977366

1.000983

3.203323

H

-2.593061

1.998416

-2.001351

H

-2.031562

2.210666

2.451537

H

-4.398070

0.288056

-2.124377

N

-1.305010

0.693410

1.131262

C

-1.773891

-1.683660

-2.991676

N

0.710421

1.479045

0.944115

C

-3.054868

-1.313100

-2.688231

C

-2.489381

-0.113052

1.033837

H

-1.529713

-2.711035

-3.250758

C

-3.729189

0.534506

0.830109

H

-3.851593

-2.053434

-2.708208

C

-2.414491

-1.512539

1.222974

C

-4.881429

-0.248348

C

-3.599144

-2.242419

C

-4.818623

H

Al

2.003318

-3.179527

-0.512611

0.756242

C

0.279613

-3.885126

-1.258527

1.097944

H

0.358252

-4.018521

-2.348906

-1.626584

0.859314

H

0.099359

-4.888566

-0.843292

-5.844653

0.235430

0.603492

H

-0.631307

-3.298624

-1.068155

H

-3.573495

-3.320467

1.216926

C

3.527767

-3.811623

-1.634098

H

-5.724043

-2.224555

0.782649

H

3.423803

-3.581867

-2.705405

C

2.050669

1.796142

0.550617

H

4.512227

-3.436068

-1.319996

C

3.116753

1.175352

1.232779

H

3.580985

-4.908176

-1.563050

C

2.261486

2.809152

-0.397480

C

2.289870

-3.579896

1.426105

C

4.404838

1.636676

0.964915

H

3.362085

-3.588010

1.668486

C

3.574203

3.225145

-0.636416

H

1.812683

-2.876006

2.125387

C

4.634636

2.656312

0.049642

H

1.913866

-4.583140

1.678481

H

5.250684

1.175904

1.468261

C

-0.648932

-1.743528

3.015075

H

3.764103

4.010106

-1.366981

H

0.104937

-2.436022

3.408723

H

5.650286

2.997147

-0.138606

H

-0.177257

-0.757392

2.974629

C

-1.136871

-2.228057

1.643815

H

-1.478848

-1.706293

3.734377

H

-0.352411

-2.004412

0.904879

C

-1.283292

-3.744267

1.706170

C

-3.903248

2.045249

0.775908

H

-0.303125

-4.187144

1.911238

H

-2.917409

2.502906

0.599625

H

-1.963675

-4.043911

2.515784

C

1.131471

3.455979

-1.171646

H

-1.643990

-4.174162

0.765929

H

0.200024

2.912460

-0.942752

C

2.444224

0.485783

3.578339

2.191289

C

2.890514

0.020404

H

3.191593

1.160159

4.018728

H

2.100502

-0.603544

1.745646

H

1.481259

1.007122

3.571231

Ni

0.324168

-0.405850

-1.235212

H

2.338328

-0.379720

4.244645

O

1.980848

-1.268377

-0.669197

C

4.119188

-0.866801

2.360407

C

3.114298

-0.732768

-1.319692

H

4.508908

-1.226931

1.400579

H

4.024614

-0.954634

-0.741857

H

4.927704

-0.348608

2.894293

H

3.257239

-1.152899

-2.327094

H

3.850226

-1.748664

2.951431

H

3.041075

0.360995

-1.406868

C

0.941344

4.918955

-0.769902

C

-1.034276

0.610226

-2.556583

H

1.831822

5.510424

-1.018437

H

-0.303043

1.402730

-2.719117

H

0.090437

5.362673

-1.301125

C

-0.725743

-0.711752

-2.998683

H

0.769160

5.031042

0.307172

C

0.651745

-1.022347

-3.091506

C

1.367372

3.354660

-2.679217

H

0.967276

-2.055146

-3.228106

H

0.482103

3.690579

-3.234394

H

1.338624

-0.259724

-3.465332

H

2.207571

3.984421

-2.996619

C

-2.373535

0.965855

-2.270095

H

1.600599

2.325976

-2.984354

C

-3.365764

0.024706

-2.342338

C

-4.473431

2.546690

2.110568

109

H

-4.480228

3.642947

2.150624

C

1.316609

-0.905329

3.244095

H

-5.510399

2.204614

2.221947

H

0.489237

-0.264539

2.911585

H

-3.927649

2.170538

2.982848

H

0.898488

-1.695397

3.884768

C

-4.830754

2.545116

-0.332819

H

1.983792

-0.295308

3.864710

H

-5.858157

2.186401

-0.195577

C

1.258729

-3.132754

-1.283176

H

-4.873318

3.640655

-0.308389

H

0.375941

-3.699832

-0.959040

H

-4.507305

2.247839

-1.333761

H

0.894579

-2.315756

-1.934537

TS1-Me

H

1.898799

-3.797028

-1.876784

Ni

-0.081672

0.173385

-0.771259

C

-0.779576

-1.041061

0.381292

C

2.860590

0.756077

-1.640928

C

-0.875818

-2.990446

1.741524

C

2.275137

1.830456

-0.969005

C

-2.297388

-2.612999

1.308605

C

3.066607

2.781454

-0.320709

H

-0.607145

-4.020138

1.464025

C

4.450068

2.643201

-0.332560

H

-0.736128

-2.888200

2.830232

C

5.047418

1.575186

-0.998660

H

-2.727351

-3.350793

0.610450

C

4.246744

0.642660

-1.654765

H

-2.988131

-2.515904

2.158038

H

2.194391

0.047991

-2.145193

N

-2.090396

-1.327384

0.640989

H

2.579937

3.606906

0.192381

N

-0.064085

-2.022340

1.008548

H

5.066906

3.381358

0.178350

C

-3.147879

-0.621719

0.002056

H

6.131468

1.473627

-1.009275

C

-3.881129

0.303361

0.755522

H

4.706477

-0.193893

-2.180050

C

-3.400737

-0.838982

-1.360594

O

0.913806

1.990096

-1.021037

C

-4.876972

1.040922

0.115681

C

0.083296

1.868858

0.220298

C

-4.398210

-0.071884

-1.967578

C

0.709207

1.979210

1.506426

C

-5.125516

0.862846

-1.240483

C

-1.163830

2.566059

0.050309

H

-5.440935

1.777030

0.688391

C

0.039327

2.578112

2.558886

H

-4.594196

-0.215744

-3.030073

H

1.674742

1.501199

1.668530

H

-5.894247

1.455257

-1.734345

C

-1.795997

3.153862

1.124352

C

1.356663

-2.038492

0.993955

H

-1.627696

2.545657

-0.938286

C

2.019216

-2.574677

-0.120427

C

-1.222407

3.168142

2.407385

C

2.056362

-1.474371

2.069901

H

0.520114

2.578777

3.540413

C

3.414228

-2.520486

-0.139275

H

-2.774519

3.612467

0.965326

C

3.448911

-1.427205

2.006011

H

-1.726740

3.645711

3.244748

C

4.123722

-1.942834

0.905859

O

0.165944

-0.549054

-2.606442

H

3.942312

-2.919281

-1.005658

C

-0.277901

0.310771

-3.584763

H

4.000912

-0.965948

2.824473

H

0.105918

1.350076

-3.471038

H

5.209584

-1.881312

0.856567

H

0.017989

-0.015681

-4.606301

C

-2.612199

-1.839079

-2.147891

H

-1.393293

0.407976

-3.615592

H

-1.584596

-1.470354

-2.350540

H

-2.503225

-2.786218

-1.601368

TS2’

H

-3.109264

-2.052790

-3.101906

C

-0.91518700

1.07169300

0.70325400

C

-3.558355

0.518269

C

-1.35515300

3.26056200

1.49012300

H

-3.716620

-0.392504

2.796637

C

-2.61661300

2.41996100

1.62796600

H

-2.509127

0.821208

2.321610

H

-1.05846300

3.75543500

2.42311400

H

-4.181721

1.313581

2.627019

H

-1.45817700

4.03124300

0.71081800

2.202000

110

H

-2.84267600

2.16971500

2.67791200

C

4.15344100

0.09848600

-1.14528400

H

-3.50267800

2.90120600

1.19885400

H

2.15576300

0.65678500

-0.54731200

N

-2.25436300

1.20244600

0.89476400

H

2.48766300

-2.89114200

-2.93676100

N

-0.36647700

2.25238200

1.09637800

H

4.96327900

-2.65629800

-2.95000600

C

-3.21819900

0.18621100

0.64181800

H

6.03437300

-0.72097300

-1.80928300

C

-4.11443600

0.38224500

-0.42008200

H

4.60202000

0.94747800

-0.63194600

C

-3.26578200

-0.96027300

1.44860500

O

0.83214700

-1.38455800

C

-5.05056400

-0.61513100

-0.69053300

C

-0.24590500

-0.25691300

C

-4.21194600

-1.94009600

1.13571300

C

0.12937500

0.90549600

C

-5.09398800

-1.77427000

0.07453100

C

-1.50096800

-0.85337000

-2.17599400

H

-5.74263800

-0.47839200

-1.52064200

C

-0.69777500

1.42829300

-3.53017400

H

-4.26365100

-2.83406700

1.75672600

H

1.08153300

1.38770500

-2.34497700

H

-5.82888500

-2.54567400

-0.14690600

C

-2.30242800

-0.30526500

-3.16545800

C

1.02990200

2.51478900

1.10793100

H

-1.90751000

-1.68612800

-1.59283300

C

1.79552500

1.97062000

2.15130600

C

-1.91962300

0.83526800

-3.86910700

C

1.60352000

3.31140700

0.10760900

H

-0.37222600

2.33043200

-4.05019000

C

3.16988300

2.20026400

2.15335700

H

-3.26431200

-0.77620900

-3.37291000

C

2.98330700

3.52553700

0.15000300

H

-2.55264400

1.25445400

-4.64651900

C

3.76138500

2.97301500

1.15923400

Na

H

3.77662800

1.76961200

2.94873800

O

0.36104300

-2.21733400

1.00644200

H

3.44566700

4.13133600

-0.62824900

C

1.36967800

-2.77268200

1.78910800

H

4.83558300

3.14666400

1.17342300

C

1.69878300

-4.17687700

1.25484300

C

-2.32402200

-1.16515500

2.59332400

H

2.09770600

-4.10246700

0.22926300

H

-1.37164500

-1.58193700

2.22878200

H

2.45729100

-4.69637100

1.85566700

H

-2.08882300

-0.22542100

3.10899400

H

0.79229200

-4.80404700

1.25631900

H

-2.75138000

-1.86025900

3.32527300

C

2.65579600

-1.94570500

1.75519100

C

-4.06065600

1.62424900

-1.25589700

H

2.45315600

-0.91186400

2.06285500

H

-4.52028600

2.47996100

-0.74129900

H

3.41940500

-2.36357800

2.42609800

H

-3.02661100

1.89435600

-1.50691800

H

3.07164700

-1.91136200

0.74013500

H

-4.60249100

1.48341300

-2.19668400

C

0.88699500

-2.90544200

3.23689100

C

0.77029300

3.92773700

-0.97559000

H

-0.03725400

-3.49806100

3.27059700

H

0.33808700

4.88456600

-0.65088300

H

1.63389200

-3.38688800

3.88277800

H

1.37779400

4.13449600

-1.86385600

H

0.66345300

-1.91371000

3.65211300

H

-0.05254500

3.26878700

-1.27819800

C

1.14049200

1.15669800

3.22475500

TS5

H

0.32125100

1.70815000

3.70719000

C

0.364550

-1.102339

-0.440716

H

0.69785000

0.24212100

2.80423200

C

0.431415

-3.387705

-1.033524

H

1.86246100

0.86774500

3.99605800

C

1.689744

-2.703889

-1.542620

-0.45008100

0.16377200

-0.22308600

-1.72525800 -1.80958300 -2.55344300

-3.19626800

-0.81574300

Ni

-0.03294200

H

0.641054

-4.046594

-0.174639

C

2.77070300

-0.04403000

-1.11117600

H

-0.088583

-3.975262

-1.798752

C

2.17244500

-1.12960800

-1.75466300

H

2.610329

-3.239799

-1.289207

C

2.97064200

-2.06178200

-2.42213700

H

1.671010

-2.554789

-2.634620

C

4.35326900

-1.91874200

-2.43266200

N

1.617366

-1.400161

-0.866681

C

4.95327600

-0.83523400

-1.79702500

N

-0.366222

-2.232474

-0.616781

111

C

2.745316

-0.530954

-0.860667

H

-4.778758

3.116901

-1.400321

C

2.814791

0.556125

-1.743523

H

-3.411219

1.058595

-1.333001

C

3.792251

-0.820262

0.029829

O

0.022233

3.278102

0.669037

C

3.950674

1.367243

-1.700340

C

0.443145

2.188720

1.371786

C

4.913844

0.007571

0.032078

C

1.823747

1.987161

1.465497

C

4.992554

1.099554

-0.823230

C

-0.440881

1.351436

2.090307

H

4.011461

2.217601

-2.378045

C

2.322585

0.978027

2.279202

H

5.725374

-0.204703

0.727465

H

2.483408

2.638317

0.896641

H

5.870841

1.741121

-0.808917

C

0.090522

0.309673

2.859852

C

-1.720938

-2.339344

-0.185142

H

-1.499236

C

-1.993854

-2.721403

1.135055

C

1.464929

0.122265

2.967769

C

-2.742931

-2.050800

-1.100344

H

3.400314

0.844534

2.350310

C

-3.327142

-2.778825

1.541526

H

-0.596508

-0.324447

3.417760

C

-4.062450

-2.120637

-0.655119

H

1.863865

-0.679995

3.585254

C

-4.354010

-2.475613

0.656638

H

-3.554972

-3.063484

2.567889

IN12

H

-4.867167

-1.888264

-1.351369

C

0.108533

-1.108173

-0.535301

H

-5.388478

-2.519055

0.989698

C

-0.161709

-3.347048

-1.222777

-2.834563

-1.714054

1.588103

2.146501

C

3.711721

-1.976370

0.981255

C

1.181930

H

2.686772

-2.126357

1.341959

H

-0.049669

-4.073855

-0.401698

H

4.038679

-2.917290

0.517187

H

-0.768303

-3.809434

-2.009713

H

4.358781

-1.807589

1.849316

H

2.015548

-3.506610

-1.484653

C

1.707471

0.878620

-2.696849

H

1.187416

-2.642657

-2.798517

H

1.197369

-0.020073

-3.064681

N

1.300271

-1.560389

-0.989638

H

0.936651

1.485876

-2.201712

N

-0.782244

-2.110977

-0.735214

H

2.087788

1.440879

-3.556041

C

2.552232

-0.880595

-0.912146

C

-2.420755

-1.653965

-2.507893

C

2.832815

0.204901

-1.753372

H

-1.887757

-0.692474

-2.523560

C

3.500538

-1.367133

0.003335

H

-1.768065

-2.385050

-3.002447

C

4.079696

0.822827

-1.631691

H

-3.332656

-1.554371

-3.105375

C

4.734936

-0.725406

0.086443

C

-0.888762

-3.065858

2.087914

C

5.022635

0.368083

-0.720794

H

-0.477221

-4.064683

1.887988

H

4.307209

1.670590

-2.276158

H

-0.060487

-2.348862

2.022504

H

5.472126

-1.089458

0.801466

H

-1.253953

-3.070574

3.120605

H

5.988519

0.862451

-0.644233

Ni

-0.539487

0.508671

0.005335

C

-2.125498

-2.080421

-0.251912

C

-1.709301

1.977030

-0.396005

C

-2.397172

-2.531076

1.047656

C

-1.243735

3.205377

0.097694

C

-3.141784

-1.624030

-1.102955

C

-1.986259

4.374590

0.065039

C

-3.712279

-2.465031

1.508606

C

-3.264703

4.345877

-0.490572

C

-4.443739

-1.577283

-0.605465

C

-3.777382

3.148450

-0.974884

C

-4.728033

-1.984871

0.691897

C

-3.002140

1.988547

-0.932545

H

-3.934315

-2.798418

2.521523

H

-0.970467

0.819237

-1.333952

H

-5.241824

-1.215398

-1.251765

H

-1.565131

5.286459

0.483426

H

-5.748279

-1.934932

1.065390

H

-3.857370

5.257097

-0.530109

C

3.205506

112

-2.547098

0.880626

H

2.181322

-2.511972

1.271993

H

0.139715

-3.346557

1.968607

H

3.319949

-3.498888

0.343610

H

0.395422

-4.004553

0.339723

H

3.894380

-2.580006

1.731977

H

2.446060

-2.774615

1.972552

C

1.844886

0.718477

-2.753225

H

2.585615

-2.993674

0.213105

H

1.237711

-0.085464

-3.186017

N

1.756431

-1.140116

0.826012

H

1.136491

1.414479

-2.283130

N

-0.215550

-1.967781

0.406333

H

2.357857

1.243878

-3.565399

C

2.869725

-0.246478

0.742851

C

-2.840921

-1.196450

-2.505818

C

3.605836

-0.207736

-0.455420

H

-2.236862

-0.278638

-2.511851

C

3.192269

0.550466

1.849584

H

-2.264155

-1.956639

-3.047892

C

4.694561

0.660972

-0.517579

H

-3.764229

-1.008303

-3.062782

C

4.285769

1.411187

1.733012

C

-1.316980

-3.097182

1.919552

C

5.031245

1.465058

0.563583

H

-1.142241

-4.159683

1.700772

H

5.280726

0.719885

-1.433644

H

-0.366740

-2.568049

1.781491

H

4.553870

2.048813

2.574315

H

-1.593095

-3.032359

2.978178

H

5.879680

2.142070

0.492398

Ni

-0.449511

0.665874

-0.116514

C

-1.545539

-2.065241

-0.111105

C

-1.158009

2.433124

-0.336991

C

-2.629269

-2.166312

0.773541

C

-0.486924

3.452740

0.345935

C

-1.714155

-2.075001

-1.512803

C

-0.885649

4.780566

0.358747

C

-3.907773

-2.311107

0.229524

C

-2.027867

5.139384

-0.352909

C

-3.012602

-2.208800

-2.002520

C

-2.741814

4.164114

-1.040045

C

-4.098147

-2.336479

-1.142646

C

-2.303602

2.838120

-1.030976

H

-4.764956

-2.393371

0.895419

H

-0.787914

0.669917

-1.511316

H

-3.182397

-2.213795

-3.076117

H

-0.306133

5.510982

0.919656

H

-5.100471

-2.446119

-1.551146

H

-2.357430

6.176104

-0.361588

C

2.390592

0.516443

H

-3.637804

4.437248

-1.595292

H

1.585323

-0.222558

3.010027

H

-2.875345

2.092513

-1.586273

C

3.274437

-1.087495

-1.646074

O

0.680616

3.152913

1.049855

H

2.334139

-1.616257

-1.431689

C

0.774536

1.922928

1.605575

C

-0.532816

-1.954848

-2.461660

C

2.067975

1.422508

1.808130

H

0.145683

-1.187702

-2.055082

C

-0.338973

1.195396

2.078770

C

-2.451210

-2.123796

2.276273

C

2.252389

0.244271

2.511217

H

-1.428896

-1.773477

2.482210

H

2.909196

1.996471

1.426461

Ni

-0.287412

0.836478

0.604800

C

-0.122020

-0.017885

2.747159

C

-3.259659

1.565432

0.083828

H

-1.331756

1.634899

2.058755

C

-2.532325

2.626983

0.640909

C

1.161151

-0.492748

2.977432

C

-3.094327

3.907963

0.639802

H

3.265618

-0.114986

2.682144

C

-4.354371

4.117643

0.095618

H

-0.987585

-0.567786

3.113541

C

-5.080488

3.061077

-0.451063

H

1.314798

-1.426895

3.514975

TS17p

3.132453

C

-4.524673

1.786079

-0.451387

H

-2.820171

0.566093

0.065729

H

-2.518043

4.722755

1.071627

C

0.493273

-0.823895

0.495239

H

-4.776041

5.121136

0.098218

C

0.519293

-3.112209

0.963171

H

-6.066530

3.232464

-0.876425

C

1.951147

-2.583691

1.012583

H

-5.071682

0.946859

-0.878747

113

O

-1.309746

C

0.348523

C

2.459200

1.194101

H

2.837283

-0.991806

-3.758901

1.525761

-1.018227

H

2.177684

0.376362

-2.834022

-0.404748

1.484555

-2.192834

C

1.507118

2.307746

-0.996050

TS19p

C

-0.008404

2.201202

-3.323038

C

-0.802651

-0.531147

-0.744540

H

-1.329368

0.905998

-2.224964

C

-1.118613

-1.630928

-2.793585

C

1.902648

-2.121498

C

-2.450335

-1.046494

-2.330976

3.028900

H

2.112485

2.369971

-0.090396

H

-0.840747

-1.354119

-3.816865

C

1.149415

2.973330

-3.291568

H

-1.109970

-2.727898

-2.725426

H

-0.612415

2.158085

-4.229014

H

-2.785878

-0.198918

-2.948761

H

2.811075

3.629479

-2.083253

H

-3.260306

-1.784001

-2.296757

H

1.460580

3.531547

-4.172333

N

-2.120828

-0.575574

-0.974825

H

-0.918193

0.480182

2.127926

N

-0.180558

-1.056566

-1.811912

H

-1.244753

1.418599

1.893567

C

-3.099258

0.071742

-0.156955

C

3.258131

0.081270

4.311601

C

-3.790242

-0.692315

0.796436

H

2.658800

0.014331

5.227434

C

-3.341113

1.440538

-0.346464

H

3.722427

-0.896471

4.132905

C

-4.747951

-0.046019

1.575820

H

4.064929

0.801670

4.498287

C

-4.313130

2.041383

0.455133 1.404548

C

1.732440

1.867798

3.405361

C

-5.009914

1.307950

H

2.485365

2.652438

3.556934

H

-5.292131

-0.607515

2.332707

H

1.084851

2.176413

2.575163

H

-4.518505

3.104413

0.337024

H

1.114021

1.817809

4.310031

H

-5.760577

1.796016

2.022170

C

-2.628099

-3.517593

2.879754

C

1.245318

-1.055852

-1.940170

H

-2.454240

-3.499007

3.962534

C

1.895340

0.175662

-2.178845

H

-3.649744

-3.883797

2.713057

C

1.947684

-2.259702

-1.775166

H

-1.943934

-4.250560

2.433828

C

3.287558

0.156615

-2.250789

C

-3.401369

-1.130682

2.941747

C

3.339339

-2.224450

-1.887204

H

-3.152088

-1.025863

4.004429

C

4.002246

-1.028625

-2.115376

H

-3.336579

-0.140441

2.475772

H

3.826919

1.087581

-2.404367

H

-4.445109

-1.464645

2.884337

H

3.908550

-3.145874

-1.775462

C

0.236835

-2.567147

H

5.087739

-1.014069

-2.181824

H

-0.429593

-4.080134

-2.902166

C

-2.578220

2.271747

-1.357040

H

1.047905

-3.184798

-3.301612

H

-1.883386

1.613096

-1.896666

H

0.686739

-3.582823

-1.617411

C

-3.444900

-2.147457

1.029058

C

-0.918903

-1.505999

-3.867071

H

-2.989998

-2.537926

0.105570

H

-0.013202

-1.254343

-4.432106

C

1.241872

-3.574914

-1.508937

H

-1.438174

-2.302609

-4.417514

H

0.211693

-3.348385

-1.194411

H

-1.562001

-0.619112

-3.862500

C

1.114836

1.470851

-2.350757

-3.274046

C

4.371690

-2.132220

-1.858957

H

0.391397

1.531944

-1.520424

H

4.083928

-2.841541

-2.645133

Ni

0.224936

-0.032441

0.941270

H

5.309454

-1.654832

-2.172055

C

2.705439

1.929895

1.052747

H

4.586962

-2.700025

-0.945009

C

1.425882

2.437543

1.345803

C

3.034056

-0.298379

-2.930354

C

1.295735

3.835696

1.488652

H

3.906439

0.305651

-3.211127

C

2.391592

4.672313

1.342682

114

C

3.656830

4.158438

1.059171

H

-5.078786

-2.770427

2.335563

C

3.798257

2.780774

0.923200

H

-5.454335

-2.894024

0.607107

H

2.825893

0.855451

0.922829

H

-4.371177

-4.069944

1.380903

H

0.309419

4.234455

1.719483

C

-2.396072

-2.258597

2.137489

H

2.255553

5.746898

1.456514

H

-1.496183

-1.669611

1.908166

H

4.513352

4.819331

0.951493

H

-2.799004

-1.874584

3.084250

H

4.774077

2.350983

0.698349

H

-2.095066

-3.302170

2.292409

O

0.328635

1.703634

1.472262

C

1.227835

-0.565509

2.368761

C

2.164986

-1.539838

2.020175

C

-0.649044

-0.874105

-0.099531

C

0.957122

-0.283810

3.704464

C

-0.614604

-3.142346

-0.748578

C

2.778482

-2.296505

3.020167

C

-2.020755

-2.591707

-0.949943

H

2.430848

-1.701053

0.970651

H

-0.210107

-3.639534

-1.638392

C

1.573033

-1.044740

4.696529

H

-0.557962

-3.853202

0.091747

H

0.265423

0.517755

3.956746

H

-2.269284

-2.462897

-2.016056

C

2.477522

-2.050171

4.356589

H

-2.801805

-3.211434

-0.494081

H

3.505664

-3.061997

2.751799

N

-1.927465

-1.281316

-0.293661

H

1.352539

-0.847666

5.744440

N

0.138598

-1.923477

-0.434058

H

2.962393

-2.630981

5.138394

C

-3.054226

-0.411763

-0.228224

C

-3.511145

2.898733

-2.391263

C

-3.934052

-0.545262

0.853455

H

-4.189049

3.627458

-1.929001

C

-3.261067

0.534810

-1.240655

H

-2.931502

3.430486

-3.156200

C

-5.056907

0.279478

0.898001

H

-4.130815

2.145254

-2.894006

C

-4.394891

1.343519

-1.159182

C

-1.722463

3.327587

-0.660769

C

-5.289247

1.214554

-0.103502

H

-1.047808

2.862186

0.069020

H

-5.748138

0.189335

1.734790

H

-1.120152

3.879387

-1.395696

H

-4.569893

2.084455

-1.937996

H

-2.348089

4.058882

-0.131967

H

-6.169920

1.851519

-0.058032

C

0.332878

1.478306

-3.666796

C

1.552004

-1.940876

-0.257680

H

1.021352

1.426554

-4.520874

C

2.363740

-1.762403

-1.384974

H

-0.369396

0.642526

-3.753792

C

2.087111

-2.134343

1.021428

H

-0.244461

2.408154

-3.759276

C

3.746971

-1.801530

-1.213550

C

1.968821

2.731022

-2.285699

C

3.475457

-2.169735

1.152795

H

2.559889

2.789303

-1.365280

C

4.299759

-2.010587

0.045166

H

2.644924

2.802257

-3.149439

H

4.391765

-1.658138

-2.079250

H

1.315405

3.611681

-2.311494

H

3.908489

-2.317621

2.141640

C

1.192924

-4.413931

-2.787805

H

5.380671

-2.043885

0.164097

H

0.622940

-5.337953

-2.630952

C

-2.265468

0.709850

-2.345166

H

0.741160

-3.866968

-3.624559

H

-1.345254

1.172805

-1.954405

PhSMe_R

H

2.208210

-4.696375

-3.096038

H

-1.962790

-0.247947

-2.788603

C

1.874337

-4.382150

-0.377826

H

-2.665417

1.346286

-3.140704

H

2.904147

-4.677740

-0.614064

C

-3.643872

-1.522403

1.951606

H

1.886717

-3.820566

0.563076

H

-3.684786

-2.563348

1.604007

H

1.304285

-5.304165

-0.212546

H

-2.635955

-1.364339

2.357036

C

-4.658320

-3.012455

1.351369

H

-4.365693

-1.418550

2.767772

115

C

1.195909

-2.226687

2.220778

H

5.651310

-1.336034

0.172379

H

0.752583

-1.242592

2.433777

C

-2.870164

-0.644704

-0.380139

H

0.359667

-2.920704

2.067494

C

-3.625965

-1.112767

0.701738

H

1.755622

-2.552896

3.103450

C

-3.271593

0.455562

-1.148634

C

1.746538

-1.475169

-2.718624

C

-4.822639

-0.462979

0.999500

H

1.108492

-2.297824

-3.069107

C

-4.473376

1.081464

-0.816308

H

1.114528

-0.578668

-2.657339

C

-5.245405

0.624682

0.244801

H

2.515199

-1.300113

-3.477700

H

-5.420992

-0.812746

1.839415

Ni

-0.029646

0.802605

0.409212

H

-4.797410

1.942930

-1.398566

C

0.420900

2.662667

0.899015

H

-6.179570

1.125049

0.490147

C

1.485444

2.067717

0.153584

C

1.471553

-2.678676

1.753006

C

2.545190

1.421888

0.847760

H

0.885806

-1.876482

2.229342

C

2.535760

1.342258

2.226705

H

0.741704

-3.382154

1.333309

C

1.452200

1.860679

2.960339

H

2.044105

-3.197784

2.528283

C

0.409175

2.498433

2.307941

C

2.097456

-0.452408

-2.723388

H

-0.283841

3.336432

0.411987

H

1.601169

-1.203557

-3.351690

H

3.361724

0.988905

0.270241

H

1.348558

0.309595

-2.464995

H

3.352431

0.839621

2.741761

H

2.868650

0.032008

-3.330860

H

1.435054

1.765057

4.043813

C

-2.426205

0.957299

-2.279883

H

-0.411131

2.925049

2.881623

H

-1.368674

1.018721

-1.991595

S

1.620691

2.345050

-1.609994

H

-2.494803

0.308201

-3.163595

C

2.900758

3.651559

-1.620842

H

-2.745104

1.958699

-2.588356

H

3.830326

3.287974

-1.171765

C

-3.131545

-2.252225

1.539343

H

3.088585

3.918856

-2.664539

H

-2.876260

-3.130778

0.932853

H

2.551229

4.536241

-1.079994

H

-2.218434

-1.967316

2.080694

H

-3.883826

-2.553036

2.275137

Ni

-0.096264

0.408318

1.065267

0.779973

2.007465

0.434929

PhSMe_TS C

-0.452701

-0.937289

-0.193631

C

C

-1.543024

-2.299951

-1.772611

C

-0.090317

2.872186

-0.261470

C

-0.113898

-2.799615

-1.592446

C

2.106416

1.888323

-0.018326

H

-2.298516

-3.086992

-1.665639

C

0.338626

3.534931

-1.402693

H

-1.688923

-1.813188

-2.750047

H

-1.114190

H

-0.070904

-3.753235

-1.042031

C

2.526327

2.573662

-1.154150

H

0.422812

-2.933291

-2.538448

H

2.801778

1.220344

0.487275

N

0.474338

-1.725070

-0.783742

C

1.650850

3.395623

-1.858465

N

-1.650772

-1.314685

-0.690230

H

-0.359245

4.174645

-1.941722

C

1.868908

-1.635637

-0.512405

H

3.551084

2.440579

-1.501451

C

2.689770

-1.039287

-1.478712

H

1.985283

3.928246

-2.745578

C

2.376995

-2.108154

0.704935

S

0.411959

1.890335

2.488831

C

4.056745

-0.947897

-1.217642

C

2.080371

1.398821

3.054011

C

3.748213

-1.985388

0.934534

H

2.075363

1.457183

4.145867

C

4.583932

-1.417674

-0.020584

H

2.329131

0.377380

2.748991

H

4.707192

-0.485226

-1.958868

H

2.826923

2.096378

2.659513

H

4.159255

-2.348003

1.875933 116

2.997698

0.091478

PhSMe_P

Ni

-0.037375

-0.700082

0.995917

C

-0.321921

-0.231206

-0.792735

C

0.456024

1.056495

1.347325

C

-1.399979

0.052558

-2.855035

C

-0.476251

2.091139

1.435700

C

0.108197

0.166397

-3.067922

C

1.809569

1.331241

1.549383

H

-1.823256

-0.863633

-3.294330

C

-0.054603

3.391111

1.718521

H

-1.956716

0.906985

-3.255727

H

-1.537003

1.884170

1.289499

H

0.496287

-0.539766

-3.811857

C

2.224933

H

0.411140

1.179170

-3.366800

H

2.551388

0.534438

1.478190

N

0.634460

-0.155981

-1.735291

C

1.296172

3.666544

1.912050

N

-1.507554

-0.012518

-1.390862

H

-0.790902

4.191100

1.787670

C

2.029194

-0.288469

-1.468238

H

3.285031

2.834345

1.981234

C

2.836869

0.857556

-1.456431

H

1.622660

4.681334

2.129635

C

2.542040

-1.565984

-1.202031

S

0.166159

-1.877446

2.748216

C

4.194036

0.697168

-1.176994

C

1.976126

-2.167084

2.816173

C

3.903043

-1.678785

-0.916814

H

2.172817

-3.034069

3.453847

C

4.724195

-0.558028

-0.907436

H

2.416072

-2.348774

1.828533

H

4.832043

1.579423

-1.149964

H

2.464169

-1.293651

3.262432

H

4.316418

-2.663233

-0.702247

H

5.783192

-0.663408

-0.683002

C

-2.776700

-0.087405

-0.744444

C

-0.100414

-0.891872

0.042543

C

-3.256190

-1.329801

-0.304086

C

0.555200

-3.144751

0.277134

C

-3.518798

1.093714

-0.594874

C

-0.946923

-3.035511

0.521132

C

-4.506548

-1.365457

0.313393

H

0.787468

-3.661633

-0.667300

C

-4.762840

1.011302

0.030034

H

1.089762

-3.663229

1.082090

C

-5.253417

-0.207015

0.481752

H

-1.537016

-3.742398

-0.073858

H

-4.891842

-2.320981

0.665398

H

-1.209874

-3.184382

1.581089

H

-5.345764

1.920929

0.166164

N

-1.218321

-1.649129

0.124660

H

-6.224558

-0.254318

0.968953

N

0.947462

-1.732916

0.202395

2.631959

1.830428

PhCN_R

C

1.656967

-2.775349

-1.187976

C

-2.538617

-1.108931

0.113938

H

1.040793

-2.802407

-0.274562

C

-3.028818

-0.449957

1.248676

H

0.961942

-2.786019

-2.037789

C

-3.305442

-1.253450

-1.048534

H

2.251720

-3.693848

-1.216834

C

-4.329558

0.050292

1.205516

C

2.265936

2.224382

-1.687050

C

-4.600755

-0.739326

-1.052901

H

2.107132

2.430532

-2.754636

C

-5.111320

-0.094692

0.067168

H

1.306028

2.351316

-1.168483

H

-4.721235

0.576868

2.074154

H

2.946599

2.993119

-1.307818

H

-5.206249

-0.836674

-1.952718

C

-3.001885

2.413011

-1.087041

H

-6.120869

0.308803

0.048357

H

-1.910796

2.482200

-0.998167

C

2.306831

-1.317636

0.114907

H

-3.263654

2.584178

-2.140572

C

2.928481

-1.244695

-1.137736

H

-3.440047

3.237033

-0.513734

C

2.978048

-0.984425

1.297285

C

-2.455195

-2.586548

-0.458650

C

4.265652

-0.850862

-1.186076

H

-1.908491

-2.621253

-1.409441

C

4.313931

-0.593812

1.209393

H

-1.704445

-2.676865

0.342085

C

4.956788

-0.536468

-0.021830

H

-3.102195

-3.467798

-0.403753

H

4.762752

-0.787006

-2.153160

117

H

4.850810

-0.331129

2.120025

C

2.480471

-1.157796

-1.207566

H

6.001084

-0.236140

-0.074885

C

2.159278

-2.489856

0.826163

C

-2.724651

-1.904582

-2.266977

C

3.855823

-1.175148

-0.972889

H

-1.800367

-1.399131

-2.575697

C

3.538713

-2.482032

1.026146

H

-2.467412

-2.958314

-2.094915

C

4.382174

-1.834952

0.129590

H

-3.430476

-1.869012

-3.102689

H

4.513067

-0.645247

-1.660840

C

-2.162447

-0.231413

2.450852

H

3.949270

-2.983813

1.900838

H

-1.593767

-1.128915

2.727291

H

5.456751

-1.838512

0.297819

H

-1.418064

0.553435

2.242571

C

-2.977170

-0.374419

-0.336449

H

-2.758877

0.078769

3.314679

C

-3.771073

-0.522302

0.805452

C

2.250077

-0.985917

2.606310

C

-3.263671

0.566190

-1.332634

H

1.456085

-0.225704

2.599424

C

-4.905412

0.280164

0.920718

H

1.759774

-1.946248

2.811122

C

-4.407033

1.349134

-1.182299

H

2.930092

-0.767508

3.435823

C

-5.225317

1.202456

-0.068234

C

2.152769

-1.517078

-2.389590

H

-5.534052

0.184095

1.804191

H

1.763288

-2.542562

-2.427781

H

-4.646907

2.087571

-1.945513

H

1.287027

-0.843175

-2.450953

H

-6.113424

1.821286

0.035653

H

2.774283

-1.364990

-3.277714

C

1.235956

-3.136224

1.814017

Ni

-0.069477

0.952703

-0.160343

H

0.540775

-2.400312

2.239545

C

0.387239

2.600520

-1.470036

H

0.624954

-3.926515

1.358942

C

-0.273290

2.860713

-0.228409

H

1.798343

-3.585877

2.637823

C

0.507686

2.801921

0.968244

C

1.907597

-0.366820

-2.342393

C

1.901615

2.733775

0.892106

H

1.084069

-0.887671

-2.846323

C

2.543647

2.624018

-0.342210

H

1.504209

0.586053

-1.968053

C

1.787398

2.518058

-1.507353

H

2.675794

-0.134871

-3.086624

H

-0.188589

2.617907

-2.391879

C

-2.330323

0.760131

-2.488673

H

0.013925

2.950996

1.926235

H

-1.371848

1.174131

-2.143675

H

2.484743

2.749784

1.810460

H

-2.096981

-0.181329

-3.003311

H

3.628071

2.557302

-0.387483

H

-2.752363

1.452154

-3.223827

H

2.280784

2.365088

-2.464975

C

-3.371454

-1.472175

1.892675

C

-1.678615

3.120282

-0.165416

H

-3.198961

-2.488078

1.515164

N

-2.826121

3.311803

-0.095128

H

-2.434823

-1.143652

2.363015

H

-4.139286

-1.525251

2.670092

Ni

-0.015587

0.749645

0.774172

PhCN_TS C

-0.587866

-0.868600

-0.124508

C

1.299501

2.043053

0.559420

C

-1.900589

-2.498372

-1.201244

C

1.059468

3.052267

-0.382847

C

-0.428985

-2.917830

-1.273066

C

2.611393

1.667532

0.871733

H

-2.523338

-3.206244

-0.637756

C

2.129331

3.618529

-1.068508

H

-2.359408

-2.364981

-2.189609

H

0.039756

3.381623

-0.571434

H

-0.236663

-3.891809

-0.805389

C

3.669833

2.243493

0.177033

H

-0.043123

-2.961320

-2.301170

H

2.792654

0.910856

1.632471

N

0.242056

-1.843239

-0.524520

C

3.434255

3.212288

-0.796160

N

-1.829216

-1.208614

-0.495735

H

1.943111

4.389881

-1.813298

C

1.653017

H

4.688421

1.930191

0.400130

-1.833388

-0.303649 118

H

4.267925

3.665337

-1.327860

C

-2.387728

-2.210571

1.185472

C

0.062562

2.063015

2.000595

H

-1.793071

-2.831022

0.504440

N

-0.106320

H

-1.697204

-1.767967

1.927422

H

-3.048660

-2.867617

1.759777

Ni

-0.186944

-0.083943

1.370175

2.769309

2.925631

PhCN_P C

-0.234751

-0.683902

-0.427944

C

0.556368

1.530283

0.831926

C

-1.169239

-1.583293

-2.375867

C

-0.230152

2.449000

0.138396

-1.601133

-2.500982

C

0.352734

C

1.896457

1.804282

1.091566

H

-1.597595

-2.588940

-2.247029

C

0.335243

3.645429

-0.306216

H

-1.666327

-1.110383

-3.229278

H

-1.284592

H

0.760678

-2.595649

-2.714684

C

2.454546

2.995845

0.630216

H

0.715449

-0.907424

-3.271620

H

2.503367

1.101272

1.660201

N

0.778991

-1.151179

-1.166832

C

1.679176

3.917797

-0.068535

N

-1.367487

-0.809192

-1.140654

H

-0.282932

4.364748

-0.841296

C

2.151460

-1.108758

-0.770334

H

3.504699

3.204749

0.830105

C

2.988266

-0.126853

-1.317011

H

2.118289

4.849662

-0.418231

C

2.606108

-2.035795

0.176395

C

-0.191639

0.348485

3.174706

C

4.324002

-0.112659

-0.915757

N

-0.226760

0.506773

4.335025

C

3.946465

-1.980549

0.555900

C

4.801776

-1.031424

0.009465

H

4.986144

0.650391

-1.322227

C

-0.203365

-1.008369

-0.026928

H

4.316180

-2.692004

1.292250

C

-1.173810

-3.151341

0.261019

H

5.844658

-1.001267

0.316099

C

0.337840

-3.314587

0.097922

C

-2.662672

-0.475324

-0.645612

H

-1.513910

-3.408320

1.277241

C

-3.177332

-1.156656

0.467270

H

-1.750722

-3.764954

-0.442628

C

-3.377640

0.547440

-1.285759

H

0.802725

-3.867077

0.925204

C

-4.446515

-0.803775

0.923258

H

0.600806

-3.833795

-0.836596

C

-4.645013

0.865648

-0.798610

N

0.796570

-1.923518

0.074146

0.293958

2.241628

-0.047960

PhNMe2_R

C

-5.178423

0.194674

N

-1.361043

H

-4.857638

-1.320810

1.788436

C

2.174233

-1.570402

0.083242

H

-5.208408

1.663637

-1.279484

C

2.897250

-1.572106

-1.116269

H

-6.165559

0.459155

0.664951

C

2.770824

-1.221410

1.302699

C

1.673554

-3.030995

0.796803

C

4.251690

-1.238842

-1.073958

H

0.996546

-2.539952

1.513283

C

4.124576

-0.884730

1.304531

H

1.043012

-3.528758

0.048503

C

4.863325

-0.899457

0.126960

H

2.227622

-3.799090

1.344580

H

4.823574

-1.232660

-2.001070

C

2.466641

0.908789

-2.266039

H

4.598364

-0.605689

2.245268

H

2.345971

0.514940

-3.284501

H

5.919364

-0.638767

0.144698

H

1.495806

1.301030

-1.932583

C

-2.642341

-1.104691

0.071642

H

3.156864

1.755828

-2.326339

C

-3.115340

-0.645640

1.307875

C

-2.791140

1.306179

-2.438747

C

-3.388168

-0.957290

-1.104408

H

-1.720092

1.497811

-2.290168

C

-4.382227

-0.063692

1.355454

H

-2.901412

0.767748

-3.390190

C

-4.649148

-0.367977

-1.019015

H

-3.293884

2.270890

-2.559652

C

-5.148719

0.066144

0.203351

119

-1.721418

-0.001703

H

-4.762552

0.297984

2.310177

C

0.318810

-3.031958

-1.363205

H

-5.239282

-0.246582

-1.926492

H

-1.801172

-3.635662

-1.136704

H

-6.136776

0.518601

0.256643

H

-1.503261

-2.545986

-2.522812

C

1.949356

-1.158067

2.553027

H

0.543262

-3.968772

-0.835548

H

1.174596

-0.382952

2.452642

H

0.825547

-3.038128

-2.335221

H

1.422482

-2.100940

2.751142

N

0.755852

-1.871295

-0.546384

H

2.571074

-0.923477

3.423318

N

-1.408886

-1.608653

-0.608973

C

2.209179

-1.855301

-2.416272

C

2.125132

-1.582504

-0.270702

H

1.865473

-2.895241

-2.490778

C

2.870811

-0.872048

-1.219426

H

1.323419

-1.213826

-2.523157

C

2.677949

-1.958010

0.960332

H

2.878721

-1.668597

-3.262054

C

4.205576

-0.577276

-0.936687

C

-2.807742

-1.366097

-2.423092

C

4.011212

-1.639433

1.220771

H

-1.868651

-0.825557

-2.605894

C

4.773738

-0.962503

0.272904

H

-2.569618

-2.436650

-2.462211

H

4.790500

-0.019641

-1.665439

H

-3.500823

-1.147237

-3.241890

H

4.449639

-1.924412

2.174929

C

-2.247521

-0.696868

2.527283

H

5.813058

-0.723995

0.483706

H

-1.803854

-1.686534

2.694122

C

-2.671153

-0.964878

-0.441694

H

-1.408903

0.005888

2.407690

C

-3.458870

-1.279117

0.671703

H

-2.811263

-0.421244

3.424640

C

-3.065636

0.015384

-1.362365

Ni

-0.013958

0.811399

-0.164270

C

-4.674660

-0.615750

0.841796

C

0.006795

2.555968

-1.393891

C

-4.286987

0.662424

-1.167787

C

0.729887

2.677068

-0.170622

C

-5.088492

0.345184

-0.075572

C

-0.054241

2.648525

1.020511

H

-5.291971

-0.848563

1.706637

C

-1.456569

2.731627

0.971784

H

-4.601408

1.426669

-1.875459

C

-2.138491

2.746774

-0.241805

H

-6.036748

0.857407

0.067046

C

-1.397755

2.604066

-1.415667

C

1.818594

-2.635253

1.995739

H

0.536086

2.512108

-2.340453

H

1.023623

-1.942551

2.315877

H

0.428791

2.663113

1.992864

H

1.331181

-3.532457

1.590429

H

-2.009967

2.756463

1.909376

H

2.414557

-2.923222

2.869397

H

-3.224204

2.786705

-0.270381

C

2.209679

-0.371014

-2.476688

H

-1.903867

2.533531

-2.376620

H

1.829678

-1.194463

-3.096796

N

2.123102

2.868039

-0.146242

H

1.368063

0.284118

-2.210814

C

2.865034

2.303870

-1.259750

H

2.915879

0.214537

-3.076475

H

2.577347

2.778504

-2.203381

C

-2.153401

0.394071

-2.501337

H

3.931274

2.501428

-1.110645

H

-1.176685

0.710493

-2.108172

H

2.720620

1.211813

-1.351380

H

-1.994165

-0.448045

-3.189407

C

2.776987

2.670597

1.130631

H

-2.578634

1.226732

-3.074362

H

3.847537

2.865934

1.013474

C

-2.951077

-2.265467

1.690310

H

2.395361

3.377825

1.874778

H

-2.760027

-3.248633

1.239117

H

2.657960

1.642669

1.520961

H

-2.001619

-1.898787

2.109202

H

-3.673241

-2.390435

2.505309

Ni

-0.134519

0.371704

1.017998

PhNMe2_TS C

-0.261011

-1.091996

-0.090969

C

0.519634

2.008255

0.308222

C

-1.208039

-2.784695

-1.492568

C

-0.346347

2.678569

-0.595045

120

C

1.914920

2.054802

0.048661

H

-5.089212

-0.954999

1.679015

C

0.162709

3.301969

-1.728255

H

-4.821508

1.148016

-2.057508

H

-1.422148

H

-6.081567

0.576588

0.000001

C

2.397928

2.694794

-1.084108

C

1.759753

-2.352189

2.029440

H

2.606909

1.532115

0.705090

H

1.107988

-1.584713

2.474339

C

1.534902

3.324575

-1.984925

H

1.094374

-3.104716

1.588242

H

-0.526423

3.778657

-2.424092

H

2.324572

-2.824839

2.839356

H

3.470379

2.689145

-1.275174

C

2.518662

-0.315430

-2.523489

H

1.924771

3.826920

-2.866112

H

2.205019

-1.145967

-3.170064

N

0.018629

1.942219

1.983672

H

1.645040

0.333402

-2.366768

C

1.152102

2.246505

2.870285

H

3.269230

0.263531

-3.070685

H

1.586031

3.237295

2.646795

C

-2.372030

0.289744

-2.807799

H

0.799444

2.228799

3.910928

H

-1.298751

0.416050

-2.617441

H

1.923150

1.477559

2.760046

H

-2.489033

-0.479788

-3.583392

C

-1.145044

2.810949

2.221245

H

-2.745150

1.229323

-3.229419

H

-1.390403

2.784348

3.291976

C

-2.660517

-2.152772

1.612545

H

-0.939975

3.853139

1.917941

H

-2.175696

-3.027622

1.160166

H

-2.008283

2.429429

1.665930

H

-1.885671

-1.619650

2.184081

2.649314

-0.433747

PhNMe2_P

H

-3.416667

-2.504346

Ni

-0.223048

0.404556

1.094705

2.321407

C

-0.175434

-0.960805

-0.180438

C

0.520815

1.674665

-0.052147

C

-0.961058

-2.488821

-1.787523

C

-0.279521

2.380299

-0.957343

C

0.490871

-2.815940

-1.450928

C

1.888729

1.963368

-0.006686

H

-1.635149

-3.347202

-1.685843

C

0.277404

3.326108

-1.818591

H

-1.066725

-2.083420

-2.805143

H

-1.354291

H

0.586466

-3.738589

-0.856691

C

2.444421

2.909326

-0.867045

H

1.129912

-2.918191

-2.334878

H

2.538250

1.439860

0.696806

N

0.882224

-1.659251

-0.636580

C

1.644270

3.589228

-1.782184

-0.788186

-1.460146

2.190448

-0.991846

N

-1.273330

H

-0.362635

3.860278

-2.520398

C

2.233697

-1.403508

-0.265891

H

3.514942

3.110476

-0.823254

C

3.063980

-0.778216

-1.206478

H

2.080897

4.323247

-2.456494

C

2.681468

-1.744402

1.016103

N

-0.519578

1.353756

2.560485

C

4.386974

-0.525585

-0.848331

C

0.558041

1.851062

3.377515

C

4.009615

-1.461563

1.339803

H

0.892019

2.857225

3.056744

C

4.857742

-0.865810

0.414360

H

0.254827

1.935183

4.436509

H

5.042922

-0.031672

-1.563624

H

1.422347

1.175246

3.328154

H

4.376788

-1.719424

2.332140

C

-1.639061

2.265134

2.562347

H

5.890835

-0.656216

0.682797

H

-2.065039

2.380146

3.575272

C

-2.577895

-0.920958

-0.592230

H

-1.348656

3.276082

2.215067

C

-3.272054

-1.255646

0.580068

H

-2.436603

1.894767

1.903125

C

-3.122703

-0.062916

-1.558258

C

-4.538284

-0.705154

0.773583

C

-4.390764

0.469458

-1.322668

C

-0.03493400

-0.05443700

-0.79685000

C

-5.094446

0.151893

-0.167991

C

0.66339800

-0.39238400

-3.02387800

PhNMe2_TS_Base

121

C

-0.80032600

-0.77578500

H

0.79026100

0.56061500

H

1.27533000

H

H

-0.92352100

-3.72010100

-3.56184200

N

0.73112600

0.92289800

2.71148400

-1.15394300

-3.52210400

C

0.12773700

1.34450600

3.94105400

-1.43366200

-0.31594400

-3.67796600

H

0.42272700

0.67946600

4.78100400

H

-0.94240800

-1.86630500

-2.96523100

H

0.41690900

2.37789600

4.21071900

N

-1.13245900

-0.26973000

-1.57269300

H

-0.96423600

1.30968400

3.87674800

N

1.04468800

-0.23237300

-1.61689800

C

2.15844200

0.82378200

2.83698200

C

-2.46603100

-0.40748400

-1.07337800

H

2.61182200

1.80214600

3.08358600

C

-2.90425600

-1.67387600

-0.64303200

H

2.45593100

0.10433000

3.63023700

C

-3.31871400

0.71622200

-1.07029800

H

2.61021300

0.48426400

1.89474600

C

-4.22496200

-1.80748000

-0.21229800

O

0.04244100

2.48268800

0.00869900

C

-4.62957600

0.52432100

-0.62671600

C

-0.18873700

3.66995300

0.67000200

C

-5.08095800

-0.71967800

-0.20461100

C

-1.45171700

3.59605600

1.54573500

H

-4.57653700

-2.77952600

0.13060300

H

-1.31597100

2.82916000

2.31720500

H

-5.31962600

1.36318000

-0.60480400

H

-1.67751600

4.55417200

2.04014400

H

-6.10797300

-0.83477000

0.13850600

H

-2.32109900

3.30638600

0.94409700

C

2.36802000

-0.51126100

-1.15135900

C

0.98150100

4.08121800

1.57743800

C

3.27868300

0.53509900

-0.90560300

H

1.18653800

3.27495100

2.28926600

C

2.73717000

-1.85993400

-0.97268400

H

1.88398900

4.25102000

0.97822300

C

4.54418200

0.19589400

-0.42182300

H

0.76582800

5.00705300

2.13406600

C

4.01521300

-2.14491800

-0.48942000

C

-0.36781200

4.77323700

-0.38609200

C

4.90866000

-1.12553500

-0.20132200

H

0.53986500

4.82388800

-1.00551800

H

5.26008900

0.98583200

-0.20702300

H

-1.20823000

4.53093800

-1.05101600

H

4.30706900

-3.18279300

-0.33200600

H

-0.54594100

5.76528700

0.05778100

H

5.89855300

-1.35951100

0.18683200

C

-2.44861900

2.16593000

-2.97930500

C

-2.82842800

2.08833400

-1.49710400

H

-1.49551700

1.66849100

-3.17978200

H

-1.89884200

2.28260100

-0.92667600

H

-3.22561700

1.72755100

-3.62371500

C

-2.01570100

-2.90080000

-0.66478100

H

-2.32273400

3.21555800

-3.27488800

-0.78379400

-2.55964900

-2.91086400

4.57521700

H

-0.97952000

C

-3.83669900

3.19497500

-1.20652600

C

1.82361400

-3.00665200

-1.35235400

H

-3.37949400

4.17225700

-1.40393000

H

0.83828400

-2.58301500

-1.57822300

H

-4.72571200

3.11224600

-1.85059900

C

2.92681300

1.97498100

-1.20662700

H

-4.17309100

3.19826300

-0.16288400

H

1.86344600

2.14227700

-0.95292000

C

3.14515000

2.26175900

-2.69407800

Ni

0.12610600

0.67878200

0.90298800

H

4.21036200

2.16779400

-2.95617900

C

0.02253800

-0.68167100

2.19265300

H

2.58884800

1.57205400

-3.33928600

C

0.91277200

-1.77773300

2.43318400

H

2.82428900

3.28305300

-2.93821500

C

-1.29702900

-0.86027600

2.73526400

C

3.73536300

2.97253600

-0.38782400

C

0.57827700

-2.82006600

3.28656600

H

4.80077100

2.97875200

-0.66344900

H

1.89671600

-1.77922800

1.95933900

H

3.35316800

3.98549000

-0.56676200

C

-1.60463600

-1.89953600

3.59842700

H

3.65209900

2.76858800

0.68740800

H

-2.07038200

-0.12478500

2.49362100

C

2.33112000

-3.70015400

-2.61910000

C

-0.67144400

-2.89575200

3.91097000

H

1.61270700

-4.45814600

-2.95950000

H

1.31166100

-3.61496100

3.44734900

H

2.49586200

-2.99067400

-3.44066300

H

-2.61707200

-1.96215600

4.00481800

H

3.28766900

-4.20735100

-2.43178000

122

C

1.62009600

-4.02642000

-0.23671600

H

2.846269

0.085494

3.365770

H

0.90663900

-4.79640100

-0.56313300

C

2.984667

-1.364912

-2.374891

H

2.55725100

-4.53889500

0.02100100

H

2.733218

-2.430651

-2.295148

H

1.22478000

-3.55245800

0.67045900

H

2.061660

-0.844512

-2.662471

C

-2.37863500

-3.81068800

-1.84220300

H

3.711751

-1.252264

-3.185226

H

-3.36167000

-4.27341300

-1.67549400

C

-1.926587

-1.437468

-2.427957

H

-2.43543100

-3.27077200

-2.79558600

H

-1.144487

-0.664373

-2.446206

H

-1.64210100

-4.61993600

-1.94786300

H

-1.421077

-2.406847

-2.525439

C

-2.05825600

-3.70061700

0.63236600

H

-2.567677

-1.306718

-3.305785

H

-3.04513900

-4.15672700

0.79426700

C

-2.039224

-1.165002

2.583483

H

-1.32612400

-4.51801300

0.59091400

H

-1.479250

-2.091038

2.767095

H

-1.81618000

-3.07273500

1.49541600

H

-1.303753

-0.347650

2.580528

H

-2.726139

-1.012044

3.422126

Ni

-0.004948

1.055397

-0.137229

PhF_R C

0.280703

-0.767717

0.001189

C

-0.670269

2.757587

1.030107

C

-0.195890

-3.080729

0.135327

C

-0.055913

2.981867

-0.221444

C

1.303475

-2.871536

0.323074

C

-0.735944

2.660366

-1.414876

H

-0.655666

0.936514

C

-2.087176

2.276879

-1.344563

H

-0.431703

-3.574318

-0.820731

C

-2.741527

2.175867

-0.116184

H

1.627818

-3.072802

1.357094

C

-2.024301

2.377935

1.063069

H

1.915498

-3.491051

-0.344004

H

-0.129671

3.005803

1.940187

N

1.455225

-1.445279

0.011422

H

-0.244413

2.827555

-2.369399

N

-0.693457

-1.701621

0.144340

H

-2.622664

2.060039

-2.267198

C

2.732967

-0.818471

0.065907

H

-3.784239

1.870802

-0.075535

C

3.522023

-0.811472

-1.090600

H

-2.509809

2.238816

2.027535

C

3.175967

-0.252903

1.268678

F

1.142139

C

4.791450

-0.239527

-1.021500

C

4.451928

0.309698

1.298924

PhF_TS

0.166346

-3.672592

3.596593

-0.277939

C

5.256489

0.311912

C

0.402958

-0.786633

0.155535

H

5.414698

-0.223432

-1.914483

C

1.429966

-1.951104

1.932647

H

4.811332

0.752972

2.226595

C

-0.037862

-2.369347

1.845978

H

6.250013

0.752873

0.207921

H

2.123866

-2.799756

1.903110

C

-2.084468

-1.403162

0.082729

H

1.646108

-1.369541

2.841150

C

-2.776814

-1.189331

1.280396

H

-0.160088

-3.411158

1.512191

C

-2.719944

-1.325378

-1.162618

H

-0.576783

-2.256613

2.794433

C

-4.147752

-0.941077

1.216994

N

-0.562669

-1.449973

0.827277

C

-4.092280

-1.077010

-1.187746

N

1.580531

-1.109223

0.738468

C

-4.805270

-0.899594

-0.007434

C

-1.940119

-1.457248

0.458337

H

-4.699485

-0.776822

2.141817

C

-2.830866

-0.663757

1.190908

H

-4.600357

-1.016212

-2.149496

C

-2.362023

-2.257529

-0.610769

H

-5.876626

-0.713693

-0.042870

C

-4.181377

-0.700876

0.844459

C

2.284059

-0.200609

2.470973

C

-3.719409

-2.262010

-0.931978

H

1.479988

0.533671

2.311340

C

-4.623767

-1.494691

-0.206894

H

1.789486

-1.160435

2.668703

H

-4.886133

-0.085415

1.401922

123

H

-4.064109

-2.877820

-1.761247

C

-0.411959

-1.315638

2.514050

H

-5.679827

-1.512492

-0.466618

H

1.495182

-2.392424

2.326514

C

2.814446

-0.466048

0.422395

H

1.631417

-0.840240

3.181800

C

3.664334

-1.070338

-0.510993

H

-0.848049

-2.264825

2.846107

C

3.135131

0.747377

1.045556

H

-0.740805

-0.525194

3.203373

C

4.873400

-0.441275

-0.805494

N

-0.835042

-1.007077

1.142441

C

4.353184

1.346218

0.724134

N

1.319211

-0.703073

1.080203

-0.189933

C

5.218037

0.755838

C

-2.207135

-0.980886

0.750774

H

5.544333

-0.896121

-1.532416

C

-3.032246

0.053390

1.211879

H

4.616778

2.292076

1.194959

C

-2.677849

-1.989814

-0.099841

H

6.163224

1.237179

-0.430454

C

-4.369220

0.046679

0.813703

C

-1.376757

-3.048779

-1.416638

C

-4.018341

-1.954086

-0.480071

H

-0.791926

-2.381755

-2.065244

C

-4.860424

-0.947012

-0.022832

H

-0.654924

-3.580911

-0.784282

H

-5.021467

0.850663

1.151623

H

-1.885550

-3.782709

-2.049553

H

-4.399214

-2.727281

-1.145085

C

-2.332012

0.246408

H

-5.903780

-0.932068

-0.329234

H

-1.762419

-0.288859

3.041729

C

2.628661

-0.458604

0.570763

H

-1.670216

1.014596

1.847556

C

3.168249

-1.309801

-0.404054

2.762438

0.761249

2.271102

H

-3.164139

C

3.345864

0.633614

1.083229

C

2.183547

1.395677

2.006536

C

4.454880

-1.038187

-0.869902

H

1.177887

1.477632

1.573119

C

4.626738

0.869639

0.585813

H

2.092602

0.830940

2.944282

C

5.178874

0.041205

-0.382910

H

2.521952

2.404238

2.265910

H

4.885523

-1.688501

-1.629460

C

3.256320

-2.335968

-1.202121

H

5.189731

1.721872

0.963024

H

3.069419

-3.152284

-0.492335

H

6.178200

0.239901

-0.762870

H

2.325927

-2.186774

-1.766571

C

-1.758067

-3.057739

-0.607385

H

4.031367

-2.667948

-1.899910

H

-1.034607

-2.643637

-1.326220

Ni

0.183799

0.369132

H

-1.174642

-3.512168

0.204650

-1.257401

C

-0.858812

1.976881

-1.049651

H

-2.316828

-3.849286

C

-0.242609

3.003926

-0.317006

C

-2.498787

1.164298

2.064548

-1.115448

C

-2.253396

1.825852

-1.042441

H

-2.441188

0.882151

3.125038

C

-1.019556

3.773746

0.539485

H

-1.497275

1.472127

1.736122

H

0.833204

3.147069

-0.396356

H

-3.148463

2.042525

1.997998

C

-3.004033

2.613523

-0.180249

C

2.762017

1.538271

2.127683

H

-2.717188

1.066561

-1.667952

H

1.689426

1.705860

1.968890

C

-2.400391

3.584704

0.620995

H

2.889417

1.129987

3.139898

H

-0.538936

4.541210

1.144025

H

3.260984

2.512778

2.113301

H

-4.081811

2.462481

-0.134780

C

2.400760

-2.468559

-0.966531

H

-3.001009

4.198790

1.286997

H

1.733771

-2.932209

-0.229779

F

-0.185894

1.734170

-2.486943

H

1.780039

-2.156320

-1.820048

H

3.084970

-3.238727

-1.337575

Ni

0.097093

-0.218435

-1.441818

PhF_P C

0.185679

-0.625704

0.354606

C

-0.447668

1.484490

-0.975512

C

1.106855

-1.363062

2.374900

C

0.455460

2.435283

-0.501565

124

C

-1.780451

1.835220

-1.189231

H

-0.734033

-2.332211

2.697395

C

0.022225

3.733724

-0.229960

H

-0.985388

-0.602435

2.494965

H

1.502897

2.169305

-0.358270

H

-2.135051

-1.556482

3.467044

C

-2.205164

3.135208

-0.917197

C

3.182640

-0.957513

2.393039

H

-2.486199

1.101681

-1.576916

H

2.183378

-0.532535

2.564673

C

-1.309641

4.084480

-0.430710

H

3.085155

-2.045686

2.497215

H

0.733338

4.472362

0.137657

H

3.849776

-0.603884

3.185790

H

-3.246357

3.405556

-1.089456

C

2.516369

-0.721530

-2.582689

H

-1.647151

5.096571

-0.217361

H

2.311616

-1.790779

-2.722548

F

0.131942

-0.254631

-3.176818

H

1.540804

-0.226229

-2.467304

H

2.990995

-0.348271

-3.495859

Ni

0.097365

0.655283

0.096987

PhOCF3_R C

0.550007

-1.138949

0.024643

C

0.150292

2.355027

1.537197

C

1.802857

-3.134578

-0.125199

C

-0.712757

2.366793

0.415006

C

0.349005

-3.483343

0.177997

C

-0.162888

2.529788

-0.881493

H

2.094414

-3.419585

-1.148969

C

1.207971

2.829563

-1.001818

H

2.514966

-3.600788

0.566213

C

2.026873

2.959811

0.118149

H

-0.071954

-4.225989

-0.510682

C

1.501133

2.692581

1.381734

H

0.215423

-3.862771

1.204012

H

-0.287550

2.213745

2.522584

N

-0.311331

-2.182906

0.025562

H

-0.794703

2.543002

-1.763327

N

1.795626

-1.674714

0.021436

H

1.621928

2.971206

-1.998247

C

-1.726755

-2.045088

0.103540

H

3.077653

3.211428

0.002002

C

-2.335651

-1.793516

1.339093

H

2.140971

2.729622

2.260845

C

-2.467803

-2.173476

-1.076831

O

-2.080281

2.365317

0.729683

C

-3.726932

-1.701931

1.376939

C

-2.995189

2.201021

-0.237393

C

-3.856218

-2.076219

-0.999902

F

-4.182925

2.125015

0.338954

C

-4.482369

-1.848275

0.219462

F

-2.802562

1.098318

-0.961980

H

-4.217318

-1.506620

2.329622

F

-3.017953

3.229364

-1.096400

H

-4.445934

-2.167790

-1.910857

H

-5.566424

-1.773826

0.267536

C

2.974209

-0.886511

-0.111712

C

-0.184029

-1.313831

-0.052291

C

3.369041

-0.447500

-1.382123

C

0.182433

-3.337719

1.086850

C

3.692697

-0.554759

1.043085

C

-1.282826

-3.264235

0.661884

C

4.533740

0.313057

-1.482313

H

0.677291

-4.268036

0.784929

C

4.850819

0.209657

0.903772

H

0.301043

-3.225481

2.176072

C

5.275010

0.632387

-0.350495

H

-1.519620

-3.971071

-0.148608

H

4.854732

0.661991

-2.463040

H

-1.985032

-3.447834

1.483399

H

5.419423

0.477063

1.793534

N

-1.384557

-1.884386

0.172655

H

6.183526

1.223340

-0.445405

N

0.756021

-2.181359

0.388638

C

-1.766851

-2.336593

-2.390639

C

-2.624427

-1.273711

-0.175693

H

-1.139354

-1.458215

-2.596905

C

-3.345666

-0.622396

0.831610

H

-1.098466

-3.207412

-2.403672

C

-3.070528

-1.321783

-1.501902

H

-2.484593

-2.447553

-3.209392

C

-4.560337

-0.027930

0.489311

C

-1.510425

-1.567193

2.568202

C

-4.285110

-0.707478

-1.806442

PhOCF3_TS

125

C

-5.027793

-0.070753

-0.818383

F

2.612367

1.891726

-0.773247

H

-5.131296

0.486895

1.261023

F

1.765256

3.864660

-0.918617

H

-4.646881

-0.731909

-2.833252

H

-5.975389

0.399553

-1.071718

C

2.126135

-1.796867

0.506674

C

-0.292087

-0.585854

-0.760688

C

2.990139

-2.074601

-0.558723

C

-0.003459

-2.573734

-1.964760

C

2.554023

-1.115904

1.655195

C

-1.392910

-2.006648

-2.251653

C

4.316117

-1.656216

-0.457355

H

0.596572

-2.727543

-2.869302

C

3.886874

-0.709561

1.715651

H

-0.042760

-3.522839

-1.412139

C

4.761624

-0.976890

0.669944

H

-1.490532

-1.617088

-3.276416

H

4.999635

-1.859312

-1.280231

H

-2.196245

-2.733221

-2.089609

H

4.233691

-0.167933

2.594666

N

-1.484736

-0.894291

-1.297059

H

5.796642

-0.648575

0.731341

N

0.597256

-1.521750

-1.133457

C

-2.241431

-1.974129

-2.565059

C

-2.690354

-0.154326

-1.116925

H

-1.312692

-1.409170

-2.728268

C

-3.699414

-0.718346

-0.321985

H

-1.944780

-2.994501

-2.290501

C

-2.825905

1.103574

-1.718247

H

-2.785281

-2.022561

-3.513482

C

-4.871673

0.012907

-0.138772

C

-2.786715

-0.502856

2.215756

C

-4.014567

1.802916

-1.503805

H

-2.461314

-1.467605

2.625599

C

-5.029197

1.263688

-0.723765

H

-1.909863

0.160381

2.213645

H

-5.658759

-0.401627

0.489105

H

-3.523719

-0.071872

2.901373

H

-4.136680

2.784533

-1.958719

C

1.608417

-0.810898

2.778128

H

-5.947362

1.824707

-0.565718

H

0.642799

-0.446110

2.404060

C

1.991281

-1.483924

-0.822277

H

1.412203

-1.694518

3.400888

C

2.800684

-0.544037

-1.477892

H

2.022887

-0.039427

3.435873

C

2.505778

-2.391534

0.114445

C

2.483678

-2.760248

-1.790130

C

4.152034

-0.498523

-1.138495

H

1.944762

-3.685989

-1.552667

C

3.864792

-2.314622

0.416489

H

1.776445

-2.115608

-2.329981

C

4.679762

-1.372235

-0.197938

-2.469030

PhOCF3_P

H

3.305947

-3.006505

H

4.789977

0.239114

-1.621162

Ni

0.171215

0.339225

-0.779982

H

4.279968

-3.001169

1.152727

O

0.449679

2.130940

-1.321476

H

5.734810

-1.318788

0.059436

C

-0.268299

1.987619

0.145261

C

-1.727216

1.712016

-2.536465

C

0.466007

2.280806

1.307462

H

-0.974041

2.195119

-1.896208

C

-1.638602

2.298900

0.068136

H

-1.198257

0.966579

-3.142779

C

-0.211683

2.765999

2.420351

H

-2.123841

2.478956

-3.209020

H

1.533540

2.085055

1.348975

C

-3.512682

-2.041158

0.357931

C

-2.282345

2.783540

1.195356

H

-3.690313

-2.884944

-0.323047

H

-2.183601

2.097425

-0.852133

H

-2.498037

-2.145600

0.764047

C

-1.580934

3.019784

2.380824

H

-4.213695

H

0.349730

2.949674

3.335240

C

1.639178

-3.419316

0.780257

H

-3.352789

2.978210

1.146994

H

0.622065

-3.048009

0.956893

H

-2.094439

3.408378

3.256391

H

1.564824

-4.336270

0.179374

C

1.692378

2.631170

-1.413352

H

2.059469

-3.707452

1.749830

F

2.041909

2.679606

-2.695104

C

2.241639

0.408355

-2.490673

126

-2.144996

1.192162

H

1.480489

-0.063460

-3.126003

C

-3.40902600

3.09221400

-0.63411200

H

1.782719

1.279488

-2.002004

C

-4.49214900

2.29478400

-0.96125600

H

3.038161

0.793135

-3.134961

H

-5.16085500

0.41684200

-1.72002400

Ni

0.197676

0.917163

0.144364

H

-3.57122200

4.07599100

-0.19482300

O

1.005742

2.564122

0.214042

H

-5.50573300

2.65332700

-0.78954600

C

-0.625010

0.132785

1.597380

C

1.63090400

-2.57798800

-1.61202400

C

0.089641

-0.745269

2.411382

H

0.70026800

-1.99707500

-1.55236100

C

-1.898183

0.561658

1.971989

C

3.62896300

1.98528600

-0.38302700

C

-0.478858

-1.203424

3.599721

H

2.67246300

2.12017700

0.14588500

H

1.099253

-1.047009

2.132189

C

-0.93909000

3.53133200

-0.46787500

C

-2.457550

0.097787

3.161878

H

-0.02107800

2.92724000

-0.51625300

H

-2.455213

1.260384

1.349801

C

-2.81484800

-0.89206700

-2.26185300

C

-1.755998

-0.792101

3.970981

H

-2.19805300

-1.42896600

-1.51312900

H

0.084454

-1.881994

4.238261

Ni

-0.33308000

-0.70624700

0.55120900

H

-3.451826

0.435345

3.451715

O

-0.81153000

-0.38714300

2.84806400

H

-2.199469

-1.156692

4.895026

C

0.61129000

-0.10931300

2.13454700

C

2.233482

2.661438

0.600857

C

1.17064500

1.19030000

2.31106600

F

2.498928

3.806658

1.254832

C

1.44025700

-1.22706100

2.45679000

F

3.121716

2.615241

-0.434489

C

2.49588400

1.33066200

2.67782200

F

2.627859

1.658951

1.442076

H

0.56475000

2.06938300

2.09838300

C

2.77880900

-1.05016500

2.76399800

H

0.99304400

-2.21983500

2.42556300

PhOCF3_TS_Base C

0.26500400

0.35437300

-0.82676400

C

3.33113300

0.22715400

2.89153500

C

0.08254900

1.48266300

-2.90107100

H

2.90164700

2.33989300

2.77729900

C

1.33156200

0.63640600

-2.90238900

H

3.40116000

-1.93062200

2.92918600

H

-0.53456700

1.37584700

-3.80077300

H

4.37422300

0.36060400

3.17402400

H

0.32259100

2.55215100

-2.76922900

O

-1.14723000

-2.39419600

0.24129000

H

1.17692500

-0.30995400

-3.44971900

C

-2.14264200

-3.08142000

0.90112800

H

2.21502700

1.12848900

-3.32151200

C

-1.60252400

-3.67796500

2.20986700

N

1.48655000

0.36985000

-1.46621900

H

-1.27127400

-2.86715000

2.87088600

N

-0.59528500

0.94496600

-1.72027600

H

-2.35983700

-4.27608400

2.74045800

C

2.68161000

-0.29942500

-1.06011800

H

-0.73985700

-4.32422100

1.99266000

C

3.77002900

0.49001700

-0.62982600

C

-3.34625200

-2.19011200

1.23708000

C

2.79066500

-1.69433100

-1.19867300

H

-3.07221600

-1.44969000

1.99449000

C

4.98566600

-0.15187400

-0.39330700

H

-3.66867100

-1.64366100

0.34160300

C

4.02912700

-2.28552200

-0.93882200

H

-4.19997300

-2.76969400

1.62161200

C

5.12029700

-1.52430300

-0.55597600

C

-2.61443800

-4.23457500

0.00058600

H

5.84437900

0.42364300

-0.05667800

H

-3.01381000

-3.83569400

-0.94216700

H

4.13110500

-3.36539500

-1.03935600

H

-1.76092400

-4.88205400

-0.24364600

H

6.07988000

-2.00185600

-0.36362400

H

-3.39407100

-4.84988900

0.47492500

C

-1.92224700

1.36517400

-1.40973200

C

-1.67026400

0.57104500

3.07581800

C

-3.00979200

0.52397100

-1.73313300

C

1.80175600

-3.09062300

-3.04250500

C

-2.10618700

2.63969900

-0.84597800

H

2.69685600

-3.72309500

-3.13150700

C

-4.29099200

1.02701000

-1.49390000

H

0.93390500

-3.69577500

-3.33525400

127

H

1.90687200

-2.27432600

-3.76971700

C

-2.052133

-1.105612

0.190266

C

1.45091200

-3.74946400

-0.64910000

C

-2.762601

-0.791945

1.356975

H

2.24368100

-4.50267600

-0.77228500

C

-2.685482

-1.176371

-1.059894

H

1.44835800

-3.39501800

0.38665600

C

-4.133019

-0.553245

1.258423

H

0.47885900

-4.22303500

-0.82277100

C

-4.058353

-0.934738

-1.119509

C

-2.08577100

-0.95599700

-3.60784900

C

-4.780072

-0.629436

0.030002

H

-2.13268600

-1.97754100

-4.00643100

H

-4.694169

-0.303930

2.158305

H

-2.55332100

-0.28902700

-4.34798800

H

-4.561411

-0.984545

-2.084755

H

-1.02764900

-0.69956800

-3.52191000

H

-5.851057

-0.448790

-0.033113

C

-4.12488500

-1.66001700

-2.41511200

C

2.739090

-0.365030

0.089602

H

-4.70125200

-1.71313900

-1.48427600

C

3.562103

-0.527109

-1.031763

H

-4.76545300

-1.21868500

-3.19392800

C

3.135723

0.405625

1.190883

H

-3.90575500

-2.69157400

-2.71598400

C

4.814413

0.085962

-1.030732

C

-0.80499400

4.70252400

-1.44373200

C

4.393517

1.007697

1.153860

H

-1.68082900

5.36306700

-1.37716600

C

5.229905

0.845824

0.056154

H

0.08360300

5.30421300

-1.21078600

H

5.462169

-0.029606

-1.898688

H

-0.72960200

4.36886100

-2.48594200

H

4.713949

1.610932

2.002433

C

-1.04723100

4.06470400

0.95953300

H

6.209213

1.319592

0.045403

H

-0.12522100

4.59462700

1.23265200

C

-1.883595

-1.410642

-2.301827

H

-1.87496100

4.78002400

1.06072200

H

-1.144417

-0.601944

-2.419410

H

-1.21027800

3.25967400

1.68212300

H

-1.317615

-2.349951

-2.266788

C

3.59467800

2.81984500

-1.66653700

H

-2.525052

-1.437345

-3.188738

H

4.44248700

2.56475100

-2.31877100

C

-2.039321

-0.648819

2.660300

H

2.66953100

2.68647900

-2.23274900

H

-1.457422

-1.543803

2.914799

H

3.67183300

3.88812300

-1.42447400

H

-1.317512

0.179141

2.602025

C

4.73008000

2.54813800

0.51091900

H

-2.736697

-0.450061

3.480631

H

5.69519200

2.58968400

-0.01518700

C

2.212869

0.614362

2.350776

H

4.47736200

3.57562200

0.80169000

H

1.352758

1.225022

2.036643

H

4.85468500

1.95675000

1.42378300

H

1.795598

-0.329565

2.727061

F

-2.16783300

1.15815100

1.96174800

H

2.724961

1.116863

3.177887

F

-1.19427200

1.58802100

3.83045500

C

3.081789

-1.311083

-2.214823

H

2.929827

-2.372436

-1.976460

H

2.116020

-0.926943

-2.568134

H

3.800382

-1.256003

-3.038874

Ni

-0.204503

1.262103

-0.350914

F

-2.73067100

0.08174900

3.74625000 Oxirane_R C

0.279803

-0.399209

0.021589

C

-2.460567

2.818816

-1.140365

C

1.377873

-2.398330

0.636429

C

-2.150664

3.314130

0.193701

C

-0.099640

-2.706442

0.420469

O

-1.095492

2.995147

-0.725233

H

2.046593

-3.086936

0.105313

H

-2.768968

1.779168

-1.261932

H

1.651654

-2.420626

1.705221

H

-2.773374

3.517577

-1.914602

H

-0.267224

-3.292257

-0.499208

H

-2.233733

2.635554

1.041945

H

-0.553994

-3.256062

1.254570

H

-2.234598

4.378106

0.409605

N

-0.657205

-1.360715

0.298106

N

1.484964

-1.036092

0.109496

Oxirane_TS 128

C

0.155000

-0.452382

0.002535

C

-1.398453

3.897326

-0.247155

C

1.132429

-2.629490

0.225081

C

-1.708371

2.461493

-0.315980

C

-0.406350

-2.781975

0.140783

O

-0.162556

3.158675

-0.195995

H

1.655228

-3.184839

-0.563191

H

-1.517153

4.504900

-1.146857

H

1.527630

-2.939811

1.202241

H

-1.637564

4.435956

0.673203

H

-0.720254

-3.320980

-0.763318

H

-2.037870

2.081906

-1.286884

H

-0.828066

-3.285012

1.019983

H

-2.246403

2.027077

0.534019

N

-0.854409

-1.368999

0.083403

N

1.315177

-1.167630

0.042378

C

-2.231783

-1.009774

0.072625

C

0.050681

-0.438539

0.029251

C

-2.865420

-0.699062

1.282224

C

0.845807

-2.588811

0.576287

C

-2.915570

-0.933208

-1.146665

C

-0.661318

-2.658594

0.348689

C

-4.216413

-0.349645

1.262512

H

1.408212

-3.325936

-0.008703

C

-4.265713

-0.580626

-1.138812

H

1.117494

-2.719877

1.635881

C

-4.914739

-0.300880

0.059862

H

-0.920713

-3.213753

-0.565412

H

-4.717150

-0.105458

2.197255

H

-1.206761

-3.115442

1.182898

H

-4.804366

-0.515506

-2.081835

N

-1.017684

-1.240971

0.203713

H

-5.966934

-0.029211

0.055250

N

1.149374

-1.221584

0.143085

C

2.615141

-0.584240

0.038388

C

-2.377386

-0.821132

0.128137

C

3.294743

-0.442095

-1.176799

C

-3.013789

-0.419788

1.308036

C

3.180572

-0.156018

1.245355

C

-3.030231

-0.821111

-1.109443

C

4.580340

0.099349

-1.166683

C

-4.349157

-0.026080

1.232739

C

4.467282

0.382750

1.227435

C

-4.365154

-0.418223

-1.145132

C

5.165965

0.500259

0.030033

C

-5.021309

-0.028993

0.016283

H

5.116577

0.217907

-2.105789

H

-4.859524

0.294333

2.139698

H

4.915042

0.722824

2.158620

H

-4.887244

-0.402811

-2.100539

H

6.167673

0.922399

0.027541

H

-6.062111

0.283391

-0.028033

C

-2.166607

-1.151743

-2.435712

C

2.475934

-0.696878

0.131446

H

-1.326966

-0.442595

-2.492688

C

3.252131

-0.873697

-1.022181

H

-1.751670

-2.167132

-2.496843

C

2.962098

-0.020748

1.259635

H

-2.824148

-0.996729

-3.298707

C

4.553887

-0.377282

-1.022219

C

-2.059637

-0.656387

2.554165

C

4.269769

0.463997

1.217766

H

-1.491195

-1.583333

2.706147

C

5.060850

0.282934

0.091051

H

-1.331049

0.167109

2.487533

H

5.168153

-0.501821

-1.912378

H

-2.706691

-0.491712

3.423129

H

4.663450

0.993600

2.083642

C

2.366950

-0.208907

2.512515

H

6.078015

0.667387

0.076274

H

1.500438

0.461367

2.409901

C

-2.294514

-1.184476

-2.363361

H

1.983117

-1.219386

2.709212

H

-1.409130

-0.547503

-2.491984

Oxirane_P

H

2.964445

0.113117

3.372962

H

-1.943078

-2.224404

-2.355571

C

2.601031

-0.805143

-2.463941

H

-2.934880

-1.060488

-3.242022

H

2.250948

-1.846079

-2.454868

C

-2.252131

-0.349939

2.595983

H

1.720792

-0.159491

-2.597552

H

-1.742162

-1.292744

2.832619

H

3.271763

-0.669087

-3.319894

H

-1.471895

0.421881

2.537333

Ni

-0.055481

1.363971

-0.108989

H

-2.913544

-0.102478

3.431908

129

C

2.093934

0.215387

2.459028

H

6.221646

1.482522

H

1.356020

1.005457

2.255643

C

-1.725733

-1.728392

-2.258969

H

1.525379

-0.678998

2.743787

H

-1.024834

-0.891953

-2.410576

H

2.693644

0.527968

3.319377

H

-1.115589

-2.636975

-2.178672

C

2.676916

-1.546344

-2.231173

H

-2.360386

-1.825971

-3.145783

H

2.418932

-2.596201

-2.038896

C

-1.939357

-0.737422

2.658055

H

1.755514

-1.046188

-2.555696

H

-1.285346

-1.567362

2.953725

-3.063340

H

-1.288891

0.143729

2.550701

H

-2.648209

-0.552657

3.471772

H

3.387067

-1.527100

Ni

0.255082

1.407012

-0.262520

-0.013773

C

-0.760850

3.553014

-0.676066

C

2.250728

0.713518

2.316759

C

-1.447923

2.225867

-0.553174

H

1.357655

1.249498

1.958729

O

0.576108

3.130361

-0.485833

H

1.886461

-0.226612

2.752210

H

-0.900523

4.031329

-1.661882

H

2.726482

1.298089

3.110913

H

-1.073136

4.282039

0.092808

C

3.224309

-1.398568

-2.141451

H

-1.867152

1.780613

-1.460454

H

3.126355

-2.453864

-1.853290

H

-2.062479

2.043012

0.333170

H

2.240210

-1.079210

-2.508367

H

3.938256

-1.346136

-2.969698

Ni

-0.142109

1.112982

-0.452103

Oxetane_R C

0.381207

-0.513261

0.013127

C

-2.978431

2.807853

0.023866

C

1.558011

-2.415094

0.778934

C

-1.609205

3.386172

0.370291

C

0.101790

-2.805443

0.554252

C

-2.378447

2.570365

-1.358179

H

2.269440

-3.102925

0.305515

H

-3.185459

1.867684

0.548955

H

1.808323

-2.359423

1.852259

H

-3.839512

3.476973

0.091699

H

-0.018180

-3.455460

-0.328812

H

-1.097629

3.008215

1.261447

H

-0.345569

-3.322800

1.412417

H

-1.550768

4.482334

0.332998

N

-0.515444

-1.498638

0.333735

H

-2.461179

1.565043

-1.783873

N

1.612262

-1.085165

0.168603

H

-2.634659

3.329739

-2.109180

C

-1.921215

-1.322403

0.215033

O

-1.032451

2.828002

-0.849882

C

-2.651342

-1.000180

1.367422

C

-2.545006

-1.479315

-1.031057

C

-4.034356

-0.852756

1.260172

C

0.289940

-0.517286

-0.002785

C

-3.928888

-1.317576

-1.101898

C

1.363309

-2.620132

0.112012

C

-4.671272

-1.014287

0.034309

C

-0.119595

-2.812337

0.405608

H

-4.611792

-0.601514

2.149261

H

1.648465

-3.027791

-0.871864

H

-4.424936

-1.432427

-2.065163

H

2.018676

-3.074351

0.865417

H

-5.750908

-0.900528

-0.036923

H

-0.581695

-3.609311

-0.189574

C

2.834007

-0.358649

0.114070

H

-0.306051

-3.034866

1.470139

C

3.665973

-0.536875

-0.998055

N

-0.661123

-1.497674

0.054065

C

3.190901

0.485211

1.174592

N

1.481156

-1.160890

0.117457

C

4.887923

0.134029

-1.027660

C

-2.053778

-1.219946

0.131776

C

4.419368

1.142245

1.108569

C

-2.604920

-0.728319

1.324638

C

5.265501

0.964597

0.020596

C

-2.843699

-1.458948

-1.000647

H

5.542146

0.006334

-1.889046

C

-3.980079

-0.496857

1.368807

H

4.709011

1.802144

1.925448

C

-4.213242

-1.204084

-0.921991

Oxetane_TS

130

C

-4.780210

-0.733853

0.256415

C

-0.588914

-2.777029

0.390413

H

-4.421396

-0.117938

2.289978

H

1.171373

-3.213694

-0.845629

H

-4.835795

-1.379304

-1.798225

H

1.489673

-3.297971

0.899918

H

-5.850373

-0.545813

0.307330

H

-1.135217

-3.500811

-0.224358

C

2.748863

-0.520618

0.024052

H

-0.828506

-2.980912

1.446361

C

3.281244

-0.213611

-1.233946

N

-0.966964

-1.395383

0.059178

C

3.433578

-0.232930

1.210257

N

1.202769

-1.336491

0.133403

C

4.545447

0.372955

-1.286224

C

-2.325714

-0.977223

0.173230

C

4.695493

0.352041

1.119006

C

-2.755683

-0.307685

1.326707

C

5.250727

0.647271

-0.120605

C

-3.194805

-1.254461

-0.891569

H

4.974060

0.620176

-2.256467

C

-4.091929

0.090085

1.391531

H

5.239444

0.585917

2.033121

C

-4.522009

-0.843406

-0.784579

H

6.236855

1.102913

-0.178858

C

-4.968730

-0.174233

0.348518

C

-2.215615

-1.944084

-2.272128

H

-4.439774

0.618256

2.278008

H

-1.372183

-1.304668

-2.564934

H

-5.204443

-1.038394

-1.610259

H

-1.814407

-2.961313

-2.170705

H

-6.005494

0.147182

0.415919

H

-2.943453

-1.956323

-3.089589

C

2.527925

-0.815694

0.033063

C

-1.728837

-0.390754

2.490623

C

3.090698

-0.605115

-1.232642

H

-1.020803

-1.195044

2.728169

C

3.213747

-0.514094

1.215810

H

-1.115501

0.492130

2.244819

C

4.394817

-0.117201

-1.293734

H

-2.322227

-0.176996

3.385338

C

4.516328

-0.028115

1.112347

C

2.786370

-0.498352

2.534868

C

5.105064

0.160746

-0.131788

H

1.875614

0.106663

2.639446

H

4.849284

0.055464

-2.267949

H

2.478718

-1.546556

2.645991

H

5.065459

0.214481

2.020576

H

3.461286

-0.253102

3.360997

H

6.121476

0.541982

-0.197266

C

2.483691

-0.460016

-2.477253

C

-2.696862

-1.917502

-2.140143

H

2.132165

-1.497614

-2.547543

H

-1.764101

-1.455009

-2.488158

H

1.586741

0.175967

-2.481999

H

-2.490288

-2.986139

-1.992458

H

3.071863

-0.238961

-3.373553

H

-3.437801

-1.839787

Ni

-0.038338

1.254901

-0.161499

C

-1.815082

0.030309

C

-2.619044

2.845026

-0.153650

H

-1.101252

-0.776884

2.651284

C

-1.480755

3.588624

0.523310

H

-1.216840

0.916418

2.179529

C

-1.691451

2.293545

-1.222018

H

-2.364787

0.249832

3.363080

H

-3.034430

2.040426

0.464164

C

2.539720

-0.657158

2.547369

H

-3.443166

3.458774

-0.534848

H

1.715298

0.063097

2.644628

H

-1.344753

3.363047

1.589539

H

2.104137

-1.653982

2.692883

H

-1.500507

4.680380

0.395754

H

3.243380

-0.471109

3.364277

H

-1.812835

1.230301

-1.471535

C

2.287492

-0.841668

-2.475037

H

-1.566679

2.889019

-2.127178

H

1.919205

-1.873236

-2.546261

O

-0.423628

3.045370

-0.287846

H

1.407275

-0.183391

-2.492244

H

2.882428

-0.637499

-3.370287

Ni

0.262832

1.295354

Oxetane_P

-2.941679 2.442236

0.000588

C

0.099573

-0.564707

0.022724

C

-1.615609

3.088507

-0.657564

C

0.912255

-2.773433

0.129824

C

-0.360186

3.890558

-0.367958

131

C

-1.102069

1.778383

-1.234508

H

-2.711778

H

-2.150902

2.890583

0.284349

C

2.129858

0.337333

2.330143

H

-2.325380

3.598847

-1.333015

H

1.409905

1.059370

1.918870

H

-0.557443

4.765439

0.277053

H

1.555112

-0.386149

2.922170

H

0.025720

4.294140

-1.329732

H

2.807794

0.871750

3.002881

H

-1.864170

1.004975

-1.376896

C

2.119464

-2.554072

-1.779931

H

-0.535661

1.933073

-2.166280

H

1.623775

-3.409652

-1.304067

O

0.564656

3.031136

0.219321

H

1.330254

-1.960872

-2.261229

H

2.782956

-2.941163

-2.559737

Ni

0.076672

0.933238

-0.778288

Furan_R

1.497084

2.851819

C

-0.162015

-0.696496

0.081219

C

1.414263

2.336170

-1.151986

C

0.417588

-2.639752

1.304836

C

0.139051

2.732926

-1.601883

C

-1.108276

-2.506399

1.278313

C

-0.332820

3.673516

-0.605533

H

0.772024

-3.570113

0.839076

C

0.656036

3.804974

0.307731

H

0.830963

-2.604696

2.322866

O

1.739416

3.044143

-0.004221

H

-1.603248

-3.373379

0.819705

H

2.278454

1.938579

-1.676766

H

-1.542007

-2.373135

2.280014

H

-0.259542

2.625912

-2.607040

N

-1.309781

-1.297799

0.469775

H

-1.287814

4.182650

-0.593505

N

0.850344

-1.471153

0.531466

H

0.737583

4.382558

1.218754

C

-2.604210

-0.740041

0.265009

C

-3.050556

0.285606

1.109301

C

-3.397189

-1.238384

-0.776941

C

0.199148

-0.680691

-0.004181

C

-4.335732

0.789451

0.908162

C

1.176968

-2.459090

1.261563

C

-4.675923

-0.709434

-0.945756

C

-0.345870

-2.705283

1.152271

C

-5.146050

0.292267

-0.105039

H

1.769101

-3.304635

0.895050

H

-4.697392

1.585524

1.557533

H

1.487499

-2.219179

2.288582

H

-5.301692

-1.084804

-1.754182

H

-0.581603

-3.595434

0.553302

H

-6.146458

0.695421

-0.246623

H

-0.833097

-2.789732

2.130886

C

2.225568

-1.164603

0.314446

N

-0.804657

-1.480140

0.449501

C

2.875669

-1.714292

-0.797087

N

1.364598

-1.267674

0.389942

C

2.880865

-0.310841

1.210010

C

-2.189575

-1.178384

0.301487

C

4.222133

-1.407977

-0.991269

C

-2.826311

-0.421315

1.292227

C

4.226507

-0.025188

0.981968

C

-2.875741

-1.616316

-0.836031

C

4.894533

-0.572863

-0.106285

C

-4.184124

-0.133673

1.145666

H

4.741292

-1.826014

-1.852690

C

-4.233758

-1.316713

-0.957074

H

4.747533

0.644022

1.664790

C

-4.885571

-0.587149

0.032731

H

5.944785

-0.341915

-0.270898

H

-4.687432

0.460280

1.905866

C

-2.858773

-2.275483

-1.714920

H

-4.775914

-1.650933

-1.838945

H

-1.902356

-1.950280

-2.144757

H

-5.943451

H

-2.673604

-3.235756

-1.215733

C

2.648319

-0.658817

0.261113

H

-3.559680

-2.460832

-2.534804

C

3.545857

-1.151085

-0.694156

C

-2.150632

0.864962

2.156174

C

2.993658

0.409662

1.100824

H

-1.631836

0.089898

2.734555

C

4.815697

-0.580379

-0.781779

H

-1.367283

1.476569

1.682046

C

4.270718

0.961217

0.989752

Furan_TS

132

-0.359386

-0.070287

C

5.178645

0.465171

H

5.516395

-0.953243

H

4.547586

H

0.061008

C

-4.668803

-0.221873

0.924006

-1.525372

C

-4.281736

0.106196

-1.432308

1.789672

1.638238

C

-5.114870

0.196358

-0.324183

6.170966

0.902370

-0.013169

H

-5.316007

-0.134380

1.795111

C

-2.124730

-2.321121

-1.935225

H

-4.628135

0.447493

-2.406451

H

-1.371368

-1.637659

-2.355379

H

-6.117497

0.603715

-0.432685

H

-1.596128

-3.207149

-1.559156

C

2.267192

-1.163070

0.071641

-2.735234

C

2.996548

-1.127271

-1.125530

C

2.818623

-0.758139

1.296743

H

-2.805618

-2.633227

C

-2.019944

0.157549

H

-1.410933

-0.605063

2.928237

C

4.317371

-0.687678

-1.076067

H

-1.339994

0.921830

2.013585

C

4.143053

-0.322445

1.300794

H

-2.673488

0.631743

3.166429

C

4.885885

-0.288917

0.127877

C

1.982977

0.990681

2.055657

H

4.897517

-0.647521

-1.996257

H

1.226211

1.553283

1.484397

H

4.587017

0.004078

2.239646

H

1.454482

0.208223

2.617082

H

5.916221

0.058184

0.150660

H

2.467585

1.669409

2.766997

C

-2.064409

-0.442621

-2.491362

C

3.113181

-2.243964

-1.636860

H

-1.300105

0.340869

-2.391196

H

2.952298

-3.192923

-1.106024

H

-1.532261

-1.399481

-2.575091

H

2.167959

-1.966428

-2.122540

H

-2.608220

-0.273134

-3.425708

H

3.872191

-2.410893

-2.409598

C

-2.861011

-1.124158

2.432771

Ni

-0.041637

0.912191

-0.892952

H

-2.623005

-2.193871

2.501373

C

0.072433

3.554121

-0.805154

H

-1.936364

-0.576715

2.660305

C

-0.741440

3.758308

0.271083

H

-3.593325

-0.899213

3.214007

C

-1.859622

2.874254

0.218012

C

1.997093

-0.729032

2.549727

C

-1.734963

1.969650

-0.817374

H

1.334153

0.147971

2.548733

O

-0.414755

2.558965

-1.673032

H

1.354453

-1.611937

2.651823

H

0.929646

4.105812

-1.163999

H

2.637211

-0.668396

3.435218

H

-0.593880

4.534156

1.011502

C

2.352867

-1.513214

-2.422614

H

-2.744945

2.959289

0.837678

H

1.957962

-2.537343

-2.401157

H

-2.495509

1.491644

-1.429448

H

1.508457

-0.850732

-2.652974

H

3.068515

-1.447671

-3.247524

Ni

0.534992

1.076051

-0.086174

2.424792

Furan_P C

-0.102355

-0.680077

0.034066

C

1.334467

3.740839

-0.227826

C

0.455042

-2.966592

0.195422

C

0.116904

4.237125

0.133374

C

-1.050131

-2.823373

-0.012667

C

-0.965759

3.353386

0.434719

H

0.931585

-3.634562

-0.532214

C

-0.970285

2.001205

0.395719

H

0.712005

-3.326061

1.203637

O

1.613497

2.478082

-0.330095

H

-1.369853

-3.160251

-1.010731

H

2.165545

4.422003

-0.448229

H

-1.646572

-3.364548

0.730467

H

-0.019183

5.312956

0.200426

N

-1.255613

-1.370176

0.104079

H

-1.907011

3.827318

0.735872

N

0.902577

-1.583465

0.019343

H

-1.866059

1.428362

0.636250

C

-2.566928

-0.828907

-0.050072

C

-3.384955

-0.740408

1.082542

C

-2.991063

-0.408292

-1.315707

Furan_TS_Base C 133

0.011317

0.332996

-0.513832

C

-0.779867

1.031603

-2.634081

C

1.255419

-3.410131

0.852666

C

0.568051

1.687052

-2.375953

C

2.392995

-2.887179

1.751161

H

-0.719354

0.258616

-3.417772

H

1.973339

-2.241681

2.532197

H

-1.557195

1.749120

-2.927563

H

2.955825

-3.701115

2.235920

H

1.284030

1.550010

-3.196083

H

3.095961

-2.285832

1.157592

H

0.466676

2.768664

-2.191626

C

1.842467

-4.404190

-0.164203

N

1.012136

0.989700

-1.165872

H

1.034891

-4.788799

-0.802444

-1.334996

N

-1.075002

H

2.564834

-3.894121

-0.815449

C

2.287109

1.281671

0.425896

-0.604941

H

2.346496

-5.258663

0.314910

C

2.454650

2.491048

0.094374

C

0.270824

-4.184741

1.747972

C

3.350769

0.378102

-0.810867

H

-0.201598

-3.488234

2.449138

C

3.736077

2.833036

0.529117

H

-0.511633

-4.650375

1.134379

C

4.610667

0.770505

-0.349436

H

0.772102

-4.981156

2.321656

C

4.807175

1.986630

0.294272

O

0.640123

-2.390344

0.161677

H

3.890247

3.769349

1.064774

C

2.606941

-0.949381

-2.876905

H

5.464951

0.114269

-0.488566

H

1.564056

-0.623037

-2.925225

H

5.804787

2.262294

0.632977

H

3.219935

-0.296228

-3.516845

C

-2.407247

0.110938

-0.942207

H

2.639087

-1.960459

-3.303071

C

-2.865907

-1.215527

-1.007823

C

4.376748

-1.861055

-1.403700

C

-3.240271

1.163421

-0.526424

H

4.139555

-2.859783

-1.788070

C

-4.189992

-1.462987

-0.642054

H

5.177027

-1.449352

-2.038109

C

-4.554748

0.865786

-0.167449

H

4.774556

-1.990637

-0.389698

C

-5.027292

-0.436931

-0.222623

C

-2.117401

-2.458595

-3.031557

H

-4.570538

-2.481916

-0.680485

H

-3.145232

-2.742778

-3.304976

H

-5.211187

1.669767

0.166230

H

-1.889707

-1.517234

-3.548230

H

-6.054701

-0.656731

0.063807

H

-1.437609

-3.229126

-3.418145

C

3.125458

-0.989966

-1.436248

C

-2.257111

-3.662832

-0.843199

H

2.330487

-1.487516

-0.838296

H

-3.237899

-4.079057

-1.119224

C

1.289243

3.412814

0.398873

H

-1.493762

-4.391653

-1.142620

H

0.363979

2.862228

0.178870

H

-2.202729

-3.559277

0.246547

C

-2.763318

2.600205

-0.478315

C

-3.534601

3.469482

-1.471459

H

-1.704141

2.613243

-0.769981

H

-3.471964

3.077391

-2.495396

C

-1.974650

-2.327756

-1.514725

H

-4.599354

3.517369

-1.205228

H

-0.928787

-2.096365

-1.258790

H

-3.146311

4.496690

-1.472495

C

-2.835414

3.181149

0.929860

Ni

0.102464

-0.648353

1.038663

C

-1.522325

-1.126670

3.176509

H

-3.875394

3.260915

1.276710

C

-2.066728

0.114613

3.324897

H

-2.279644

2.546487

1.636738

C

-1.073048

1.116219

3.097708

H

-2.401792

4.192221

0.944258

0.538272

2.509440

C

0.044329

C

1.329782

4.683084

-0.452589

O

-0.199775

-1.158556

2.860714

H

0.416314

5.275379

-0.303359

H

-1.968197

-2.086835

3.429244

H

2.186549

5.310774

-0.169036

H

-3.077850

0.286171

3.686508

H

1.427233

4.468988

-1.523714

H

-1.042312

2.056595

3.648274

C

1.221077

3.795285

1.876016

H

1.078214

0.835278

2.738272

H

2.070797

4.425717

2.172670

134

H

0.302488

4.363465

2.073769

H

-1.390199

0.775732

2.432269

H

1.205706

2.907041

2.515789

H

-1.120714

1.938092

1.141654

H

-2.293975

2.306403

2.431293

Ni

-0.048551

0.780154

-1.054753

2.448614

-2.075050

VinylOMe_R C

-0.413395

-0.676786

0.053985

C

0.136231

C

-1.490588

-2.087885

1.603467

H

-0.180044

3.283804

-1.448899

C

-0.055793

-2.569113

1.418343

H

-0.381082

2.334970

-3.028048

H

-1.649189

-1.617989

2.588226

C

1.371279

1.836356

-1.868681

H

-2.235457

-2.884213

1.487594

H

1.815495

1.229928

-2.665279

H

0.487941

-2.686947

2.363608

C

2.365920

2.264197

-0.836421

H

-0.000123

-3.526737

0.877023

H

2.954287

1.388729

-0.495313

N

0.516546

-1.487046

0.608797

H

3.091150

2.978747

-1.280868

N

-1.612238

-1.082043

0.540069

O

1.732990

2.876231

0.264786

C

1.911695

-1.397627

0.337761

C

2.664217

3.410847

1.157883

C

2.431020

-1.960135

-0.834782

H

2.117125

3.840478

2.002624

C

2.724345

-0.734051

1.265175

H

3.357466

2.639521

1.541287

C

3.806809

-1.874580

-1.049969

H

3.272861

4.203778

0.689442

C

4.097328

-0.682809

1.023997

C

4.636607

-1.254728

-0.122612

H

4.226114

-2.303413

-1.959094

VinylOMe_TS C

0.116060

-0.668934

-0.000121

H

4.741796

-0.170049

1.737317

C

0.971613

-2.857402

0.269285

H

5.708435

-1.205563

-0.301501

C

-0.522968

-2.941128

-0.012534

C

-2.821309

-0.352404

0.347402

H

1.574513

-3.500599

-0.383148

C

-2.991195

0.889181

0.976423

H

1.213013

-3.118019

1.313281

C

-3.815301

-0.912601

-0.466074

H

-0.733803

-3.317482

-1.027533

C

-4.200977

1.558339

0.786526

H

-1.067058

-3.572608

0.699928

C

-5.010789

-0.214671

-0.627237

N

-0.928468

-1.536128

0.099484

C

-5.204565

1.011682

-0.002473

N

1.237182

-1.440725

0.014408

H

-4.349320

2.523648

1.268700

C

-2.293452

-1.156752

-0.028170

H

-5.789619

-0.637467

-1.260141

C

-3.090651

-1.165345

1.124048

H

-6.142359

1.546524

-0.135860

C

-2.802429

-0.782720

-1.278383

C

2.108736

-0.012311

2.424021

C

-4.434860

-0.816526

1.003322

H

1.498139

0.821902

2.046758

C

-4.151338

-0.434654

-1.359036

H

1.444287

-0.650253

3.020931

C

-4.963363

-0.457616

-0.231847

H

2.877117

0.394041

3.090326

H

-5.064836

-0.813679

1.891606

C

1.520442

-2.578310

-1.849603

H

-4.561014

-0.135240

-2.322701

H

0.897051

-3.371872

-1.418364

H

-6.013141

-0.184648

-0.313695

H

0.831827

-1.819514

-2.249951

C

2.555144

-0.901679

0.041746

H

2.089271

-3.008702

-2.679751

C

3.271046

-0.835827

-1.160152

C

-3.572482

-2.209207

-1.176491

C

3.099599

-0.457634

1.253687

H

-2.647840

-2.162550

-1.766009

C

4.570358

-0.331370

-1.128157

H

-3.461055

-3.050698

-0.479963

C

4.403071

0.038206

1.247001

H

-4.400861

-2.447432

-1.850966

C

5.135992

0.096521

0.067396

C

-1.898760

1.509098

H

5.137765

-0.269787

1.793355 135

-2.055668

H

4.839398

0.389465

2.181222

C

3.319972

-1.191074

-0.740966

H

6.152252

0.484262

0.078956

C

2.808099

-0.099509

1.393499

C

-1.908384

-0.690203

-2.474748

C

4.640815

-0.759075

-0.624014

H

-1.254871

0.191015

-2.383115

C

4.138580

0.312574

1.470173

H

-1.243599

-1.559054

-2.565112

C

5.049770

-0.015814

0.475699

H

-2.489641

-0.601256

-3.397942

H

5.348770

-1.004796

-1.414226

C

-2.479509

-1.468782

2.458127

H

4.455159

0.902453

2.328831

H

-2.082690

-2.490934

2.515385

H

6.082503

0.315944

0.554048

H

-1.633249

-0.794818

2.653565

C

-2.440404

-0.989835

0.056680

H

-3.211525

-1.348551

3.262727

C

-3.113859

-0.597720

1.220848

C

2.271138

-0.436542

2.501295

C

-3.048421

-0.953366

-1.205077

H

1.471367

0.312777

2.401697

C

-4.441481

-0.188431

1.103961

H

1.775064

-1.395462

2.696890

C

-4.376780

-0.535058

-1.279437

H

2.878365

-0.182363

3.375867

C

-5.070866

-0.163375

-0.134438

C

2.622350

-1.242341

-2.447806

H

-4.980590

0.119292

1.998359

H

2.266092

-2.280499

-2.425871

H

-4.863519

-0.494499

-2.252673

H

1.744094

-0.613331

-2.648700

H

-6.106517

0.159934

-0.209489

H

3.317867

-1.142134

-3.286961

C

1.838116

0.292232

2.465175

Ni

0.193217

1.137717

-0.197764

H

1.242876

1.162795

2.148975

O

0.423795

2.931111

-0.456930

H

1.126083

-0.509519

2.700347

C

1.622879

3.477825

0.025807

H

2.365407

0.564008

3.385247

H

2.229499

3.790621

-0.833070

C

2.887793

-1.979589

-1.941279

H

1.422996

4.371918

0.645874

H

2.993655

-3.061757

-1.781575

H

2.222389

2.770718

0.622238

H

1.838181

-1.786723

-2.194511

C

-0.774517

2.748431

0.950523

H

3.501671

-1.725801

-2.811500

H

-0.615342

3.812105

1.150369

C

-2.288521

-1.333137

-2.439698

H

-0.423787

2.134603

1.788546

H

-1.273698

-0.914969

-2.429146

C

-2.088587

2.402272

0.429190

H

-2.193579

-2.422513

-2.544749

H

-2.472117

1.413656

0.685374

H

-2.796748

-0.966157

-3.336698

C

-2.815048

3.224042

-0.344160

C

-2.413178

-0.575702

2.545178

H

-3.791834

2.932109

-0.720490

H

-1.834739

-1.491065

2.725159

H

-2.432489

4.199186

-0.641823

H

-1.704378

0.263463

2.596012

H

-3.129088

-0.454185

3.363786

Ni

-0.354859

1.229410

0.090047

VinylOMe_P C

-0.033563

-0.592608

0.116828

O

-0.978313

2.839503

0.489073

C

-0.699785

-2.846084

0.172690

C

-2.087040

3.303174

-0.197709

C

0.780920

-2.747613

0.516638

H

-2.592445

4.103323

0.370183

H

-1.282739

0.907026

H

-1.806682

3.748068

-1.175204

H

-0.865527

-3.293895

-0.819560

H

-2.848920

H

0.974019

-2.913504

1.588981

C

0.551881

H

1.407303

-3.441193

-0.053978

H

-0.306492

1.854566

-2.182636

N

1.083159

-1.347747

0.180765

H

1.051756

0.672061

-1.993559

N

-1.088314

-1.433003

0.171044

C

1.475980

2.643579

-1.243704

C

2.417673

H

1.006150

3.591639

-0.975908

-3.413682

-0.856092

0.279491 136

2.523639 1.550445

-0.406242 -1.565932

C

2.810266

2.533931

-1.209919

C

2.873112

1.970438

1.447944

H

3.445983

3.374983

-0.944380

H

2.404421

2.880957

1.844749

H

3.308975

1.592690

-1.445609

H

2.167231

1.146793

1.641104

H

3.794100

1.782162

2.008530

C

0.075260

-2.023924

-0.026479

PdL2 C

-0.065037

2.035224

0.054688

C

0.860447

-4.240235

0.139399

C

0.599774

4.293166

-0.063711

C

-0.610696

-4.267862

-0.261136

C

-0.874122

4.232111

0.319937

H

1.524490

-4.545739

-0.685310

H

1.237527

4.612316

0.776530

H

1.090416

-4.872261

1.005530

H

0.804347

4.955933

-0.912802

H

-0.810445

-4.878659

-1.149754

H

-1.120670

4.827321

1.207076

H

-1.259526

-4.633914

0.550736

H

-1.533408

4.560586

-0.500135

N

-0.874693

-2.846233

-0.520994

N

-1.055831

2.795537

0.570648

N

1.059610

-2.817730

0.448628

N

0.874487

2.890651

-0.402711

C

-2.142656

-2.398190

-0.995832

C

-2.311020

2.271931

1.000811

C

-3.156449

-2.092270

-0.078955

C

-3.268576

1.901465

0.047601

C

-2.333776

-2.290945

-2.378554

C

-2.546829

2.153191

2.375750

C

-4.402174

-1.716586

-0.582357

C

-4.507160

1.452426

0.505624

C

-3.590583

-1.905434

-2.843345

C

-3.793712

1.690802

2.794467

C

-4.622006

-1.631489

-1.952017

C

-4.772789

1.354379

1.866054

H

-5.200263

-1.474892

0.118930

H

-5.261737

1.161247

-0.224255

H

-3.753908

-1.815595

-3.916539

H

-3.991303

1.591821

3.861067

H

-5.600787

-1.338399

-2.327479

H

-5.745215

1.002089

2.205552

C

2.314958

-2.334845

0.923145

C

2.139462

2.471592

-0.909493

C

3.301503

-1.948060

0.007710

C

3.141986

2.064345

-0.020852

C

2.523970

-2.278668

2.306956

C

2.331586

2.479992

-2.296512

C

4.539636

-1.544926

0.510744

C

4.374095

1.686161

-0.555750

C

3.770569

-1.861731

2.771191

C

3.577050

2.097272

-2.792722

C

4.777209

-1.508795

1.878899

C

4.593767

1.707993

-1.927650

H

5.316824

-1.242036

-0.190474

H

5.162401

1.361985

0.122990

H

3.946366

-1.811290

3.844928

H

3.741492

2.095901

-3.869426

H

5.749006

-1.192695

2.253524

H

5.562059

1.411299

-2.326495

C

-1.188116

-2.512175

-3.317229

C

-1.455026

2.447378

3.358033

H

-0.411522

-1.752973

-3.145219

H

-0.617669

1.750860

3.209083

H

-0.707901

-3.488506

-3.172731

H

-1.044439

3.458301

3.241200

H

-1.513592

-2.444950

-4.360341

H

-1.813156

2.343967

4.387355

C

-2.883257

-2.088982

1.392253

C

-2.939463

1.905895

-1.412425

H

-2.417978

-3.022013

1.737313

H

-2.485920

2.850140

-1.742656

H

-2.176537

-1.278238

1.631856

H

-2.197889

1.116738

-1.619750

H

-3.802665

H

-3.829945

1.717935

-2.020875

C

1.404968

-2.590720

3.252023

C

1.196341

2.820664

-3.212455

H

0.578668

-1.881172

3.103147

H

0.367482

2.113424

-3.067545

H

0.988466

-3.594044

3.095287

H

0.790287

3.823264

-3.024098

H

1.737980

-2.522413

4.292628

H

1.509464

2.777396

-4.260554

C

3.011002

-1.877406

-1.458175

137

-1.929818

1.964540

H

2.452714

-2.747801

-1.826397

H

-2.210246

0.616182

3.138911

H

2.380358

-0.996342

-1.656745

C

-0.934619

3.965165

-1.569334

H

3.933286

-1.781904

-2.040963

H

-0.155661

4.615459

-1.151230

Pd

0.008100

0.004534

H

-0.417190

3.176331

-2.132358

H

-1.523581

4.556375

-2.277140

C

-3.233312

-1.027313

-0.645500

0.001357

Pd_TS C

0.803486

1.394049

0.079456

C

-2.393358

-2.083925

-1.020646

C

1.022288

3.305990

1.433339

C

-2.873725

-3.396676

-0.947541

C

2.411978

2.770716

1.098109

C

-4.176866

-3.641994

-0.534654

H

0.895145

4.368986

1.197711

C

-5.014738

-2.589041

-0.172678

H

0.765293

3.160089

2.493602

C

-4.534176

-1.283164

-0.227886

H

2.971080

3.434700

0.421410

H

-2.845546

-0.007762

-0.692215

H

3.035403

2.592098

1.982008

H

-2.198535

-4.205213

-1.219840

N

2.098527

1.506574

0.416236

H

-4.540683

-4.666615

-0.487900

N

0.163361

2.470354

0.583714

H

-6.033806

-2.786123

0.152250

C

3.125768

0.596504

0.028147

H

-5.173812

-0.448444

0.055198

C

3.536668

-0.371425

0.951639

O

-1.126940

-1.887382

-1.447884

C

3.693736

0.705090

-1.246752

C

0.106041

C

4.570740

-1.230821

0.581389

C

-0.456669

-2.319740

1.170467

C

4.720168

-0.177662

-1.581348

C

1.265365

-2.655353

-0.516180

C

5.159765

-1.133943

-0.672954

C

0.208664

-3.216064

2.005828

H

4.898358

-1.995210

1.284930

H

-1.400189

H

5.175794

-0.108037

-2.568015

C

1.910392

-3.542252

0.336643

H

5.965760

-1.810892

-0.947602

H

1.660571

-2.438821

-1.506288

C

-1.255193

2.626475

0.539222

C

1.393480

-3.825490

1.601771

C

-1.809975

3.375124

-0.505862

H

-0.214665

-3.438311

2.983964

C

-2.047565

2.008219

1.516053

H

2.832108

-4.016380

0.002662

C

-3.196860

3.514320

-0.551344

H

1.901644

-4.527342

2.258516

C

-3.430598

2.171451

1.435479

Pd

-0.166891

-0.110726

-0.871323

C

-4.001808

2.920683

0.413570

H

-3.645013

4.088190

-1.360828

Pd_P

H

-4.062096

1.688767

2.180035

C

0.859678

1.094964

-0.384081

H

-5.082396

3.034478

0.363070

C

1.191415

3.410380

-0.412734

C

3.178106

1.703038

-2.238436

C

2.549766

2.715212

-0.388172

H

2.204652

1.382790

-2.634835

H

0.970139

3.872288

-1.387562

H

3.022606

2.693994

-1.793626

H

1.083406

4.179349

0.359959

H

3.868158

1.812304

-3.080942

H

3.214624

3.028687

-1.200963

C

2.832759

-0.530136

2.263912

H

3.076184

2.863867

0.565271

H

2.686247

0.424471

2.785148

N

2.175522

1.301936

-0.546638

H

1.835563

-0.968507

2.108444

N

0.270100

2.289411

-0.184812

H

3.387788

-1.201551

2.926891

C

3.142840

0.266212

-0.726546

C

-1.435157

1.156844

2.586198

C

3.909496

-0.151134

0.369185

H

-0.746620

0.416000

2.157269

C

3.278193

-0.307240

-1.997213

H

-0.865531

1.750507

3.313880

C

4.836651

-1.172825

0.163822

138

-2.017121

-1.867817

-0.070381

1.472845

C

4.212578

-1.329755

-2.157286

C

1.479289

-2.109797

1.282884

C

4.987199

-1.758892

-1.086313

C

0.415452

-1.052751

3.635868

H

5.429715

-1.520594

1.008417

H

-0.847825

0.141481

2.354292

H

4.328329

-1.790626

-3.136817

C

1.937879

-2.550094

2.523959

H

5.710623

-2.558640

-1.227072

H

1.890816

-2.529016

0.366146

C

-1.133780

2.476360

-0.005459

C

1.412933

-2.020676

3.699824

C

-2.017296

2.227315

-1.064705

H

-0.009270

-0.643773

4.551024

C

-1.586107

2.890075

1.257542

H

2.714263

-3.312747

2.565495

C

-3.382582

2.401721

-0.834473

H

1.775184

-2.368663

4.664714

C

-2.957674

3.053102

1.443059

Pd

-0.199823

-0.590628

-0.549512

C

-3.850692

2.812492

0.405589

H

-4.082880

2.188616

-1.640361

PtL2

H

-3.324678

3.362387

2.420325

C

0.000257

2.000297

-0.000587

H

-4.919043

2.933575

0.568604

C

-0.700086

4.232745

0.307275

C

2.425711

0.142098

-3.144752

C

0.701124

4.232545

-0.308683

H

1.393841

-0.224018

-3.036744

H

-1.426728

4.812793

-0.275575

H

2.368393

1.236782

-3.209181

H

-0.707485

4.630235

1.334090

H

2.815439

-0.237898

-4.094039

H

0.708630

4.629903

-1.335549

C

3.719769

0.446328

1.729771

H

1.427916

4.812507

0.274066

H

4.157921

1.450956

1.805148

N

1.041967

2.807808

-0.304643

H

2.653624

0.520003

1.984546

N

-1.041299

2.808082

0.303344

H

4.200392

-0.173064

2.493019

C

2.312865

2.336962

-0.746923

C

-0.629977

3.124985

2.388634

C

3.326327

2.150845

0.201054

H

0.136638

2.340632

2.439749

C

2.511880

2.078837

-2.108210

H

-0.107803

4.087278

2.295983

C

4.579460

1.739134

-0.248950

H

-1.161799

3.141318

3.345134

C

3.779775

1.669852

-2.520721

C

-1.549612

1.722090

-2.396588

C

4.809049

1.510401

-1.600680

H

-0.526901

2.035851

-2.636073

H

5.375425

1.580833

0.477800

H

-1.574075

0.618928

-2.424856

H

3.951312

1.463729

-3.576658

H

-2.212575

2.064578

-3.198134

H

5.793615

1.191306

-1.937860

C

-3.322128

-1.127113

-0.055648

C

-2.312012

2.337669

0.746630

C

-2.647913

-2.201708

-0.674998

C

-3.326089

2.151417

-0.200629

C

-3.413711

-3.339253

-1.003967

C

-2.510218

2.080113

2.108175

C

-4.775094

-3.386910

-0.743205

C

-4.579042

1.740143

0.250312

C

-5.429082

-2.314436

-0.137832

C

-3.777966

1.671666

2.521622

C

-4.684765

-1.188384

0.204867

C

-4.807863

1.512086

1.602270

H

-2.751843

-0.237178

0.222287

H

-5.375443

1.581612

-0.475913

H

-2.899026

-4.173819

-1.476166

H

-3.948901

1.465978

3.577740

H

-5.337444

-4.279385

-1.015423

H

-5.792291

H

-6.496597

-2.358013

0.065412

C

1.366849

2.142316

-3.070839

H

-5.169374

-0.336888

0.683332

H

0.651982

1.336628

-2.840841

O

-1.360699

-2.186110

-0.976793

H

0.806703

3.083864

-3.007737

C

0.484881

-1.136635

1.231782

H

1.710979

2.020152

-4.102939

C

-0.053366

-0.603050

2.399947

C

3.041041

2.322063

1.661031

139

1.193357

1.940194

H

2.731194

3.345817

1.910823

H

2.220879

-1.656172

-1.966098

H

2.220905

1.655631

1.966269

H

3.923760

-2.079498

-2.261213

H

3.923732

2.078867

2.261763

C

-1.366396

-2.143373

-3.070362

C

-1.364478

2.143771

3.069966

H

-0.650877

-1.338457

-2.839692

H

-0.648208

1.339970

2.837767

H

-0.807142

-3.085493

-3.007722

H

-0.806294

3.086618

3.008504

H

-1.710149

-2.020282

-4.102477

H

-1.707567

2.018828

4.102077

C

-3.041501

-2.321429

1.661206

C

-3.041607

2.322116

-1.660821

H

-2.731921

-3.345180

1.911338

H

-2.732237

3.345899

-1.911085

H

-2.221280

-1.655039

1.966290

H

-2.221455

1.655781

-1.966182

H

-3.924224

-2.077905

2.261760

H

-3.924552

2.078519

-2.261022

Pt

-0.000013

0.000022

C

-0.000351

-2.000263

-0.000040

C

-0.701317

-4.232573

-0.307454

C

0.699869

-4.232647

0.308561

C

-0.765857

-1.423825

0.160151

H

-1.428156

-4.812311

0.275455

C

-1.010583

-3.472757

1.297472

H

-0.708777

-4.630256

-1.334196

C

-2.392275

-2.845769

1.088394

H

0.707240

-4.629839

1.335491

H

-0.925566

-4.478532

0.865736

H

1.426512

-4.812894

-0.274092

H

-0.734049

-3.544734

2.359352

N

1.041123

-2.808004

0.304240

H

-3.035440

-3.446301

0.428876

N

-1.042104

-2.807811

-0.303873

H

-2.938812

-2.687286

2.027178

C

2.311988

-2.337492

0.746971

N

-2.073942

-1.563426

0.454214

C

3.325800

-2.151599

-0.200657

N

-0.127755

-2.533196

0.603117

C

2.510611

-2.079488

2.108347

C

-3.101400

-0.649584

0.074742

C

4.578925

-1.740320

0.249781

C

-3.523715

0.306333

1.005072

C

3.778492

-1.670906

2.521289

C

-3.662273

-0.748498

-1.204584

C

4.808139

-1.511759

1.601599

C

-4.565859

1.158315

0.639943

H

5.375175

-1.582210

-0.476698

C

-4.697306

0.125714

-1.533719

H

3.949743

-1.464870

3.577289

C

-5.151051

1.066936

-0.616451

H

5.792694

-1.193010

1.939134

H

-4.902688

1.912820

1.349747

C

-2.312907

-2.337088

-0.746580

H

-5.146732

0.063135

-2.523702

C

-3.326547

-2.150663

0.201128

H

-5.963735

1.737741

-0.886601

C

-2.511657

-2.079488

-2.108026

C

1.290358

-2.693494

0.578408

C

-4.579600

-1.739111

-0.249273

C

1.866801

-3.400532

-0.483366

C

-3.779480

-1.670702

-2.520922

C

2.059666

-2.128188

1.603792

C

-4.808932

-1.510892

-1.601123

C

3.253654

-3.545453

-0.499731

H

-5.375688

-1.580519

0.477281

C

3.443074

-2.296297

1.552621

H

-3.950834

-1.464998

-3.576969

C

4.036400

-3.000146

0.511013

H

-5.793440

-1.191943

-1.938611

H

3.719768

-4.085604

-1.322214

-0.000416

Pt_TS

C

1.365195

-2.142786

3.070535

H

4.057125

-1.857624

2.337732

H

0.649550

-1.338216

2.839081

H

5.117072

-3.120838

0.484289

H

0.806134

-3.085074

3.008635

C

-3.123609

-1.722590

-2.207217

H

1.708756

-2.018781

4.102605

H

-2.142218

-1.387537

-2.571673

C

3.040897

-2.322678

-1.660721

H

-2.974251

-2.723763

-1.783165

H

2.731076

-3.346409

-1.910638

H

-3.793972

-1.813565

-3.067572

140

C

-2.823443

0.459698

H

-2.687412

-0.497422

H

-1.822835

H

2.319404

H

3.064980

2.879588

-0.700127

2.838246

N

2.098595

1.030264

-1.063821

0.891430

2.164858

N

0.213132

2.108662

-0.856937

-3.376278

1.133821

2.981344

C

3.092680

0.011564

-0.953422

C

1.421991

-1.307323

2.682119

C

3.979318

0.037105

0.132358

H

1.034653

-0.365626

2.265885

C

3.151539

-0.977832

-1.943508

H

0.570050

-1.816660

3.150442

C

4.938029

-0.972638

0.214356

H

2.143475

-1.064447

3.468237

C

4.122759

-1.970801

-1.820032

C

1.015520

-3.935217

-1.594333

C

5.009274

-1.969836

-0.750167

H

0.238380

-4.619478

-1.229918

H

5.623385

-0.977718

1.060687

H

0.499568

-3.119368

-2.119136

H

4.178467

-2.751363

-2.576940

H

1.622396

-4.477727

-2.325660

H

5.759296

-2.753007

-0.666561

C

3.224940

1.159780

-0.537424

C

-1.151060

2.392911

-0.551519

C

2.319931

2.163554

-0.892256

C

-2.177843

1.877141

-1.351730

C

2.722281

3.500453

-0.882613

C

-1.415100

3.188734

0.576110

C

4.028546

3.827837

-0.541472

C

-3.496361

2.153314

-0.984241

C

4.938314

2.830353

-0.198343

C

-2.745245

3.439716

0.906076

C

4.529481

1.499303

-0.197160

C

-3.780285

2.922856

0.134515

H

2.890503

0.121299

-0.536031

H

-4.304944

1.731836

-1.579629

H

1.989932

4.261738

-1.142795

H

-2.966397

4.042408

1.785590

H

4.337010

4.871153

-0.539154

H

-4.814060

3.117785

0.410652

H

5.960212

3.089595

0.068760

C

2.184140

-0.990095

-3.086987

H

5.230792

0.711321

0.071517

H

1.197705

-1.349676

-2.759325

O

1.034595

1.888931

-1.261254

H

2.032888

0.012022

-3.508880

C

-0.150739

2.062952

0.025780

H

2.532295

-1.651240

-3.886465

C

0.382466

2.411007

1.274842

C

3.890168

1.087167

1.198206

C

-1.319625

2.681701

-0.442546

H

4.310291

2.046686

0.866643

C

-0.320862

3.295256

2.088623

H

2.850082

1.260563

1.506395

H

1.330847

1.987279

1.599851

H

4.449328

0.779871

2.087512

C

-2.000807

3.557062

0.389979

C

-0.304582

3.749959

1.414574

H

-1.693609

2.440679

-1.435177

H

0.512905

3.029049

1.545630

C

-1.516508

3.867333

1.662526

H

0.125121

4.658092

0.969217

H

0.081727

3.538298

3.070537

H

-0.673014

4.026049

2.408080

H

-2.929214

4.001552

0.034427

C

-1.914147

1.004796

-2.542213

H

-2.055123

4.560855

2.303392

H

-0.896736

1.116597

-2.934169

-0.672319

H

-2.057460

-0.055784

-2.281637

H

-2.618464

1.229784

-3.350907

C

-3.364230

-1.054434

0.499653

Pt

0.140878

0.083657

Pt_P C

0.809529

0.905444

-0.686838

C

-2.738988

-2.181214

-0.066666

C

1.065955

3.055177

-1.579521

C

-3.548016

-3.275171

-0.417389

C

2.439012

2.399867

-1.466035

C

-4.921999

-3.235771

-0.223635

H

0.722229

3.139294

-2.622436

C

-5.533958

-2.111082

0.326085

H

1.024874

4.052562

-1.128182

C

-4.740300

-1.024677

0.686193

H

2.997256

2.393730

-2.409464

H

-2.748387

-0.199912

0.788863

141

H

-3.061848

-4.148215

-0.847869

H

-4.77354

2.71471

-0.89222

H

-5.524757

-4.097488

-0.506565

H

-6.05277

0.608697

-0.73936

H

-6.611024

-2.083585

0.473915

C

1.569545

-2.85884

-1.15234

H

-5.193632

-0.132512

1.117960

H

0.726817

-2.30763

-1.59342

O

-1.427324

-2.262208

-0.302050

C

3.400405

1.911637

-0.97131

C

0.690241

-0.517564

1.601979

H

2.32639

2.127005

-1.08692

C

0.228048

0.397041

2.551649

C

-2.11059

3.048282

-1.27462

C

1.724497

-1.397084

1.933037

H

-1.03821

2.80148

-1.23472

C

0.799358

0.428540

3.823575

C

-2.25443

-2.05232

-1.36567

H

-0.591482

1.071660

2.304380

H

-1.23535

-1.93066

-0.96838

C

2.286432

-1.357908

3.207095

Ni

-0.35784

-0.52548

0.880606

H

2.092671

-2.111159

1.197794

O

-1.08049

-1.47436

2.18661

C

1.831659

-0.443848

4.153921

C

0.783617

0.673591

1.710415

H

0.427105

1.139494

4.559427

C

0.493763

2.037981

1.770197

H

3.092131

-2.047654

3.454374

C

1.845037

0.164631

2.462896

H

2.276292

-0.414917

5.146199

C

1.212095

2.87278

2.627412

Pt

-0.185048

-0.695589

-0.175325

H

-0.31947

2.450901

1.170758

C

2.570173

1.00436

3.305921

IN14p

H

2.081586

-0.89878

2.420756

C

0.101251

0.055379

-0.82502

C

2.244949

2.356643

3.404932

C

-0.30734

0.840375

-2.99744

H

0.961385

3.931131

2.68564

C

1.082241

0.223843

-2.93679

H

3.383627

0.595371

3.903266

H

-0.93173

0.453239

-3.81069

H

2.803292

3.006311

4.075686

H

-0.26067

1.936005

-3.08959

C

-1.97485

-1.03559

3.169514

H

1.136158

-0.75442

-3.44365

C

-1.18843

-0.50124

4.367465

H

1.858739

0.871247

-3.35642

H

-0.48044

-1.26433

4.714104

N

1.2706

0.033316

-1.49198

H

-0.61289

0.388363

4.082953

N

-0.85493

0.460448

-1.68717

H

-1.85551

-0.23615

5.199276

C

2.50384

-0.47875

-0.98114

C

-2.90572

0.053107

2.634625

C

3.543036

0.427121

-0.71211

H

-2.32079

0.932675

2.331083

C

2.655187

-1.86316

-0.80108

H

-3.45401

-0.31531

1.756064

C

4.743121

-0.08462

-0.22124

H

-3.636

0.371967

3.39144

C

3.87047

-2.3247

-0.29319

C

-2.80183

-2.24469

3.605948

C

4.904398

-1.44634

-0.00262

H

-2.13853

-3.04081

3.963672

H

5.561165

0.597989

0.001726

H

-3.50227

-1.98263

4.410048

H

4.008199

-3.39314

-0.1324

H

-3.38139

-2.63656

2.759922

H

5.845258

-1.82594

0.389993

C

2.051147

-3.85322

-2.20799

C

-2.25044

0.503301

-1.37534

H

2.430356

-3.34232

-3.10156

C

-2.9548

-0.71181

-1.24695

H

2.857447

-4.49094

-1.82366

C

-2.88119

1.746245

-1.22217

H

1.22942

-4.51341

-2.51303

C

-4.32688

-0.64292

-1.016

C

1.044153

-3.58649

0.083311

C

-4.26042

1.761105

-1.00446

H

0.234602

-4.27399

-0.19645

C

-4.97942

0.580155

-0.91237

H

1.836347

-4.18292

0.554576

H

-4.89709

-1.56259

-0.9089

H

0.649976

-2.8917

0.837784

142

C

-2.12659

-2.48006

-2.82645

C

2.49599

-0.82545

0.94743

H

-1.62422

-1.71742

-3.43569

C

3.33292

-1.53067

0.060433

H

-1.54795

-3.41034

-2.90495

C

2.965177

0.25488

1.710619

H

-3.11764

-2.65574

-3.26623

C

4.649633

-1.09409

-0.08013

C

-2.89024

-3.15046

-0.52588

C

4.291131

0.653511

1.533165

H

-3.9049

-3.40181

-0.86012

C

5.122639

-0.00454

0.638976

H

-2.29104

-4.06582

-0.60335

H

5.316193

-1.61594

-0.76495

H

-2.91565

-2.85924

0.531557

H

4.677401

1.493783

2.107156

C

-2.39129

3.802456

-2.57483

H

6.150176

0.327015

0.508584

H

-3.44816

4.09487

-2.62849

C

-1.00404

-2.05065

-2.23922

H

-1.78972

4.717709

-2.63476

H

-0.13064

-1.96075

-1.58017

H

-2.17864

3.191873

-3.46091

C

-3.42843

-0.94469

2.142849

C

-2.41113

3.941682

-0.07229

H

-2.39225

-0.75954

2.464923

H

-1.73058

4.801693

-0.05824

C

2.102636

0.934093

2.750574

H

-3.4336

4.338098

-0.10791

H

1.064479

0.608742

2.589238

H

-2.29864

3.39989

0.874227

C

2.863387

-2.75358

-0.70407

C

4.123929

2.297903

-2.26375

H

1.771951

-2.83273

-0.58609

H

3.973468

3.359968

-2.4932

Ni

0.243279

0.763035

-0.79838

H

5.204106

2.129187

-2.16042

O

0.374065

2.056207

-2.11184

H

3.789276

1.70938

-3.12716

C

-1.19784

1.672057

-0.01729

C

3.917819

2.762997

0.183559

C

-1.21118

2.141835

1.295941

H

5.010883

2.701394

0.269321

C

-2.25056

2.029539

-0.86494

H

3.667798

3.817581

0.015081

C

-2.20444

3.021819

1.731155

H

3.48118

2.455563

1.139141

H

-0.41978

1.859983

1.989324

C

-3.2665

2.870414

-0.41927

H

-2.25637

1.677093

-1.89541

IN15p C

0.092222

-0.70571

0.38185

C

-3.23264

3.394747

0.87241

C

0.716107

-2.31667

1.965603

H

-2.17583

3.407416

2.749792

C

-0.63817

-2.68314

1.386898

H

-4.07549

3.143389

-1.0955

H

1.4376

-3.14107

1.957964

H

-4.00966

4.078201

1.209397

H

0.639926

-1.92958

2.994812

H

1.490678

0.348168

-1.98362

H

-0.57973

-3.52512

0.676528

H

1.686962

-0.18736

-1.45795

H

-1.38451

-2.92526

2.148563

C

1.18952

3.181102

-1.99721

N

-0.99545

-1.45804

0.653718

C

1.278358

3.79538

-3.39575

N

1.13233

-1.23921

1.061903

H

1.909432

4.694505

-3.40846

C

-2.23039

-1.40519

-0.07019

H

1.694163

3.063711

-4.09966

C

-3.41415

-1.14678

0.642696

H

0.274036

4.066805

-3.7416

C

-2.23926

-1.66075

-1.45334

C

0.591809

4.214707

-1.03868

C

-4.61202

-1.10558

-0.06859

H

-0.43821

4.447584

-1.33683

C

-3.46371

-1.59494

-2.11981

H

0.554137

3.82201

-0.01458

C

-4.63891

-1.31312

-1.43991

H

1.178533

5.144155

-1.03336

H

-5.53911

-0.89595

0.461606

C

2.605479

2.823348

-1.52383

H

-3.49435

-1.77578

-3.19314

H

2.57671

2.342566

-0.53317

H

-5.58198

-1.26492

-1.97977

H

3.084563

2.125104

-2.22499

143

H

3.244147

3.714192

-1.44723

C

-2.34885

-1.34726

0.167208

C

-1.08213

-3.5121

-2.68021

C

-3.39002

-0.73948

0.890909

H

-1.22343

-4.18438

-1.82401

C

-2.55631

-1.90308

-1.10639

H

-1.91888

-3.67751

-3.37104

C

-4.65077

-0.67924

0.298488

H

-0.16082

-3.8072

-3.19904

C

-3.83581

-1.8144

-1.65729

C

-0.75761

-1.12714

-3.43065

C

-4.87371

-1.20721

-0.96562

H

-1.55517

-1.21459

-4.17952

H

-5.47002

-0.20283

0.834107

H

-0.6903

-0.07421

-3.12556

H

-4.02148

-2.23328

-2.64556

H

0.184427

-1.39477

-3.92781

H

-5.86335

-1.14628

-1.41357

C

3.489948

-4.02015

-0.11757

C

2.417835

-0.73295

1.054548

H

4.580632

-4.00624

-0.24063

C

3.221562

-1.51307

0.202564

H

3.285417

-4.12075

0.955468

C

2.937897

0.366302

1.757107

H

3.108505

-4.91454

-0.62489

C

4.556184

-1.14248

0.039426

C

3.154072

-2.67186

-2.20163

C

4.279826

0.69791

1.561724

H

4.231243

-2.70867

-2.40722

C

5.081063

-0.04231

0.704386

H

2.696262

-3.52227

-2.72186

H

5.196399

-1.73116

-0.61622

H

2.763067

-1.7502

-2.64733

H

4.70467

1.546265

2.095221

C

2.521239

0.47796

4.149668

H

6.124488

0.231559

0.5632

H

3.552858

0.784135

4.367583

C

-1.45928

-2.60588

-1.8772

H

1.871535

0.921408

4.913811

H

-0.511

-2.44853

-1.34772

H

2.474011

-0.61374

4.250633

C

-3.18762

-0.18141

2.283689

C

2.135322

2.455992

2.648203

H

-2.1037

-0.07992

2.449657

H

1.86564

2.801339

1.642485

C

2.107772

1.129409

2.765676

H

1.425362

2.898914

3.357507

H

1.046523

0.938522

2.541578

H

3.127601

2.856998

2.891074

C

2.701388

-2.7616

-0.47775

C

-3.95217

-2.19884

2.848945

H

1.609282

-2.77311

-0.36405

H

-3.9041

-2.08176

3.93864

Ni

0.154556

0.457071

-0.93926

H

-5.00202

-2.37582

2.580463

O

0.521143

1.507009

-2.66308

H

-3.39791

-3.10548

2.576206

C

-1.01632

1.805523

-0.21131

C

-4.26035

0.261418

2.568913

C

-0.80232

2.650502

0.884998

H

-5.33374

0.077623

2.430795

C

-2.14672

2.077582

-1.00031

H

-4.10574

0.466207

3.635468

C

-1.62056

3.752008

1.144599

H

-3.98879

1.158096

2.003161

H

0.047241

2.471418

1.543777

C

-2.98067

3.164382

-0.74598

H

-2.36975

1.434854

-1.85692

IN16p C

0.027902

-0.70727

0.424744

C

-2.71014

4.019881

0.32199

C

0.611586

-2.05409

2.250264

H

-1.40608

4.401538

1.993528

C

-0.71555

-2.53026

1.683188

H

-3.84179

3.352484

-1.38702

H

1.349144

-2.85504

2.376928

H

-3.35153

4.877455

0.517083

H

0.480124

-1.54348

3.21818

H

0.984521

-0.67834

-1.57768

H

-0.61981

-3.46942

1.111744

H

0.945835

0.74176

-3.07815

H

-1.4855

-2.67119

2.448545

C

1.497342

2.586967

-2.64981

N

-1.05973

-1.42987

0.776692

C

2.597348

2.25596

-1.65316

N

1.049231

-1.1001

1.227155

H

3.120516

1.331075

-1.93252

144

H

3.332558

3.069471

-1.60745

C

0.210326

0.188995

-0.46711

H

2.169279

2.107948

-0.65227

C

1.205996

0.471904

-2.59386

C

2.054687

2.705074

-4.05937

C

-0.29597

0.698586

-2.72158

H

1.250462

2.901228

-4.77747

H

1.807328

1.287543

-3.01435

H

2.779369

3.525356

-4.11759

H

1.528114

-0.46718

-3.07492

H

2.574198

1.783222

-4.35661

H

-0.53928

1.757721

-2.9045

C

0.74616

3.843935

-2.26017

H

-0.76264

0.109347

-3.52033

H

0.350045

3.769072

-1.24238

N

-0.77314

0.275828

-1.40011

H

1.421226

4.706435

-2.31653

N

1.376463

0.385768

-1.13995

H

-0.09533

4.009927

-2.94211

C

-2.16002

0.245156

-1.07715

C

-1.71896

-4.10971

-1.95239

C

-2.79787

-1.00352

-0.95684

H

-1.82439

-4.55091

-0.95321

C

-2.84354

1.452883

-0.88146

H

-2.64129

-4.32965

-2.50619

C

-4.17271

-1.00804

-0.72687

H

-0.8931

-4.61931

-2.4651

C

-4.21951

1.398192

-0.64728

C

-1.27613

-2.00994

-3.27036

C

-4.88216

0.181

-0.59191

H

-0.38431

-2.43441

-3.74949

H

-4.70093

-1.9546

-0.63684

H

-2.13487

-2.21987

-3.92148

H

-4.77576

2.322611

-0.49532

H

-1.14642

-0.92184

-3.21104

H

-5.95604

0.153629

-0.41909

C

3.265606

-4.01112

0.201056

C

2.651127

0.097255

-0.57167

H

4.356697

-4.06083

0.087927

C

3.433339

1.16206

-0.09597

H

3.049388

-4.02643

1.276942

C

3.091274

-1.23458

-0.51854

H

2.843236

-4.92037

-0.24445

C

4.681559

0.863009

0.449329

C

2.994416

-2.78655

-1.97464

C

4.349099

-1.48533

0.031913

H

4.07023

-2.86106

-2.18105

C

5.137961

-0.4481

0.509945

H

2.51374

-3.65763

-2.43877

H

5.307218

1.666557

0.833361

H

2.602737

-1.88224

-2.45568

H

4.714789

-2.51004

0.090382

C

2.399367

0.609195

4.175867

H

6.116156

-0.66167

0.935799

H

3.446007

0.804933

4.445508

C

-2.11981

2.784195

-0.8337

H

1.761858

1.106562

4.917117

H

-1.06405

2.612762

-1.08704

H

2.240373

-0.4729

4.256812

C

-1.99216

-2.28712

-1.02504

C

2.33692

2.637565

2.716187

H

-1.05151

-2.0876

-0.48544

H

1.618092

3.150223

3.367261

C

2.239279

-2.38539

-1.01505

H

3.340152

2.905417

3.071637

H

1.314534

-1.96976

-1.43892

H

2.217921

3.039347

1.702726

C

2.902721

2.579932

-0.10529

C

-3.75882

-1.13771

3.33342

H

2.165904

2.655788

-0.91933

H

-4.84543

-1.23576

3.208123

Ni

0.013063

-0.048

1.358759

H

-3.33566

-2.14722

3.262282

C

-1.00714

0.702519

3.059708

H

-3.57366

-0.75962

4.346493

C

0.077504

-0.18027

3.305565

C

-3.8096

1.20075

2.458369

C

-0.1385

-1.56733

3.107431

H

-4.90593

1.145249

2.486731

C

-1.41682

-2.05693

2.82887

H

-3.48535

1.641379

3.409085

C

-2.5015

-1.18048

2.700965

H

-3.51994

1.880085

1.651013

C

-2.29134

0.191034

2.782912

H

-0.88045

1.771803

3.224931

H

0.684789

-2.26308

3.255721

IN18p 145

H

-1.56471

-3.12992

2.714644

H

-0.44006

2.111261

-3.189663

H

-3.49901

-1.56813

2.503054

N

0.267158

0.586105

-1.901331

H

-3.11908

0.882004

2.632214

N

-1.827263

0.299777

-1.389161

H

1.024522

0.185665

3.700579

C

1.644924

0.961998

-1.809189

C

-2.69338

3.78774

-1.83006

C

1.979326

2.263302

-1.391548

H

-2.69363

3.388296

-2.85197

C

2.630872

0.073734

-2.277263

H

-3.72906

4.052516

-1.58061

C

3.313784

2.664396

-1.482117

H

-2.10936

4.715999

-1.82515

C

3.950588

0.520653

-2.345172

C

-2.12377

3.343751

0.588167

C

4.291692

1.809572

-1.965734

H

-1.59817

4.30647

0.624499

H

3.586672

3.668393

-1.157767

H

-3.14698

3.504657

0.953213

H

4.726615

-0.162891

-2.685869

H

-1.61727

2.646254

1.268026

H

5.32762

2.139561

-2.022947

C

3.984487

3.625858

-0.3521

C

-3.057287

0.1694

-0.670321

H

4.67146

3.706395

0.500279

C

-3.867045

-0.961852

-0.873441

H

4.580442

3.397019

-1.24343

C

-3.490438

1.238147

0.149878

H

3.530181

4.614376

-0.48761

C

-5.120046

-1.011424

-0.256509

C

2.164049

2.870251

1.203643

C

-4.740669

1.124394

0.758382

H

2.85234

2.770049

2.054695

C

-5.554707

0.018375

0.55655

H

1.765907

3.89338

1.206785

H

-5.756555

-1.880393

-0.412274

H

1.330675

2.166228

1.354896

H

-5.095318

1.922793

1.403576

C

2.94491

-3.17434

-2.11549

H

-6.528649

-0.037

1.039691

H

3.259753

-2.52561

-2.94237

C

2.301578

-1.337826

-2.71354

H

3.841591

-3.67941

-1.73329

H

1.310232

-1.581322

-2.306835

H

2.279631

-3.94726

-2.52058

C

0.956156

3.244031

-0.86305

C

1.818586

-3.29891

0.133733

H

-0.032286

2.774343

-0.929968

H

2.690672

-3.74295

0.631687

C

-2.654985

2.490853

0.352294

H

1.241586

-2.73468

0.878428

H

-1.643268

2.167689

0.669972

H

1.194028

-4.12191

-0.23927

C

-3.460228

-2.118739

-1.761688

C

-1.64863

-2.67842

-2.46203

H

-2.368231

-2.073958

-1.893803

H

-1.04875

-3.59845

-2.47754

Ni

-0.038614

-0.452038

0.821573

H

-2.5635

-2.86416

-3.04125

C

-0.378685

-2.883009

2.385394

H

-1.07488

-1.90146

-2.97955

C

0.520282

-2.021794

1.686487

C

-2.66912

-3.45855

-0.32512

C

0.698964

-2.193856

0.265245

H

-3.55693

-3.80742

-0.87009

C

-0.006173

-3.259905

-0.382413

H

-1.97604

-4.30641

-0.26266

C

-0.900631

-4.031094

0.305637

H

-2.9722

-3.19472

0.694859

C

-1.113249

-3.809349

1.699625

H

-0.463346

-2.777673

3.466606

H

1.640965

-1.86675

-0.179946

IonPair-PhOPh-180 C

-0.567879

0.27217

-0.862316

H

0.227305

-3.494209

-1.425127

C

-1.832447

0.453247

-2.850788

H

-1.425135

-4.845233

-0.192603

C

-0.448339

1.009922

-3.108612

H

-1.845894

-4.419654

2.228656

H

-1.961616

-0.523643

-3.341272

O

2.049256

-2.107528

2.632472

H

-2.64744

1.113934

-3.174742

C

3.071498

-1.460514

2.083238

H

0.02022

0.602748

-4.012616

C

4.275723

-2.160358

1.880963

146

C

3.023566

-0.099107

1.721604

H

2.93313

-3.376556

-2.324415

C

5.398172

-1.522947

1.362552

H

4.269806

-2.282866

-2.699132

H

4.297613

-3.21351

2.156692

H

3.504467

-2.218117

-1.102421

C

4.150521

0.521091

1.200882

C

-4.155256

-2.026068

-3.124377

H

2.090575

0.451173

1.861705

H

-3.798085

-2.813023

-3.801848

C

5.345037

-0.175762

1.012875

H

-5.238937

-2.160424

-3.001104

H

6.319413

-2.08898

1.221957

H

-4.006736

-1.057212

-3.61391

H

4.088463

1.574815

0.926918

C

-3.783067

-3.474428

-1.139182

H

6.217582

0.326297

0.596216

H

-4.864805

-3.661108

-1.110979

O

-0.159046

1.074279

2.00915

H

-3.332005

-4.276384

-1.737836

C

-0.491611

1.060255

3.352199

H

-3.385812

-3.548383

-0.122335

C

-0.571736

2.519014

3.830232

H

-0.881162

2.597267

4.883635

IonPair-PhOPh-200

H

0.414444

2.992143

3.725684

C

-0.567016

0.457141

-0.81988

H

-1.280027

3.083774

3.212093

C

-1.800937

1.004446

-2.757939

C

-1.853349

0.384927

3.563899

C

-0.407212

1.587579

-2.89062

H

-1.813599

-0.644434

3.181295

H

-1.938976

0.14514

-3.43152

H

-2.154192

0.360714

4.623105

H

-2.607363

1.722483

-2.954507

H

-2.630717

0.915539

2.995135

H

0.081195

1.327628

-3.837672

C

0.557584

0.357171

4.221706

H

-0.394311

2.68708

-2.7957

H

0.716554

-0.675812

3.898469

N

0.287772

0.975142

-1.750753

H

1.522843

0.874254

4.12635

N

-1.812228

0.568836

-1.354543

H

0.272269

0.36396

5.285288

C

1.63807

1.39793

-1.519862

C

-2.59029

3.318781

-0.934951

C

1.869294

2.607017

-0.83771

H

-2.145553

2.778072

-1.77583

C

2.699065

0.671458

-2.090041

H

-3.601585

3.632712

-1.233808

C

3.17914

3.081965

-0.758552

H

-1.99253

4.226707

-0.773812

C

3.989933

1.188631

-1.984497

C

-3.197666

3.404237

1.446637

C

4.231617

2.389167

-1.335223

H

-2.500066

4.23409

1.609831

H

3.373051

4.011258

-0.223453

H

-4.166003

3.844722

1.164744

H

4.823149

0.62832

-2.40503

H

-3.319076

2.883767

2.40363

H

5.248161

2.770051

-1.253462

C

0.922571

4.520982

-1.703639

C

-3.053591

0.259761

-0.713672

H

0.755458

4.310545

-2.768912

C

-3.761768

-0.888677

-1.102748

H

0.117784

5.183642

-1.357995

C

-3.591334

1.168601

0.225621

H

1.862665

5.082991

-1.620812

C

-5.041782

-1.093457

-0.581057

C

1.19918

3.555342

0.613292

C

-4.866994

0.907902

0.725931

H

1.006133

2.664746

1.234872

C

-5.59512

-0.202578

0.320252

H

2.22312

3.921359

0.77627

H

-5.605112

-1.975271

-0.88209

H

0.513646

4.348861

0.946506

H

-5.303408

1.58587

1.45453

C

2.227413

-1.441528

-4.238278

H

-6.591724

-0.376243

0.722168

H

1.471491

-0.769265

-4.664247

C

2.484303

-0.63839

-2.81645

H

3.194362

-1.178101

-4.689524

H

1.482817

-1.001764

-2.545481

H

1.980855

-2.466007

-4.546928

C

0.762038

3.413968

-0.197836

C

3.30746

-2.356112

-2.173979

H

-0.193993

2.93355

-0.436704

147

C

-2.822806

2.393609

0.684049

H

-3.764902

3.760342

-0.712482

H

-1.812838

2.044161

0.971568

H

-2.217941

4.341889

-0.06373

C

-3.197973

-1.914645

-2.062583

C

-3.426531

3.06085

1.914505

H

-2.11971

-1.725808

-2.176087

H

-2.748971

3.846373

2.271688

Ni

-0.087045

-0.631662

0.691925

H

-4.391085

3.539821

1.688094

C

-0.264329

-3.449158

1.627061

H

-3.577089

2.35367

2.737853

C

0.47342

-2.317538

1.191093

C

0.716169

4.837225

-0.753916

C

0.821419

-2.191313

-0.189952

H

0.630802

4.847473

-1.849085

C

0.399266

-3.206991

-1.100356

H

-0.142847

5.381981

-0.340515

C

-0.354938

-4.264335

-0.66411

H

1.617953

5.404852

-0.488017

C

-0.703576

-4.369459

0.710848

C

0.88228

3.409153

1.324834

H

-0.466798

-3.571293

2.690418

H

0.756729

2.389602

1.72346

H

1.694469

-1.590756

-0.459894

H

1.847129

3.825987

1.647925

H

0.744272

-3.174994

-2.137185

H

0.085578

4.030962

1.760769

H

-0.668646

-5.044217

-1.357108

C

2.519241

-0.43792

-4.332391

H

-1.322333

-5.205322

1.039671

H

1.757663

0.27473

-4.674422

O

2.127526

-2.524995

2.296035

H

3.497743

-0.049737

-4.647614

C

3.093657

-1.736942

1.905665

H

2.3517

-1.389318

-4.85416

C

4.344662

-2.284851

1.526096

C

3.510901

-1.697196

-2.409304

C

2.969814

-0.32338

1.84621

H

3.210662

-2.681801

-2.789939

C

5.416182

-1.475212

1.167024

H

4.500341

-1.474955

-2.832131

H

4.442765

-3.369534

1.554993

H

3.627767

-1.771433

-1.319798

C

4.049413

0.468271

1.486602

C

-3.876308

-1.822488

-3.431238

H

2.005629

0.126174

2.092949

H

-3.424008

-2.528596

-4.139534

C

5.283554

-0.08807

1.142791

H

-4.94314

-2.072876

-3.349219

H

6.367729

-1.935964

0.896036

H

-3.813285

-0.81603

-3.863177

H

3.920924

1.551544

1.468044

C

-3.338543

-3.32766

-1.506562

H

6.119857

0.549047

0.855884

H

-4.391725

-3.62771

-1.425076

O

-0.361824

0.609659

2.119143

H

-2.841336

-4.046326

-2.169421

C

-0.774969

0.258504

3.397508

H

-2.868967

-3.404148

-0.519275

C

-0.957742

1.561223

4.1898

H

-1.304918

1.375326

5.217332

IonPair-PhOPh-210

H

0.003271

2.091127

4.239342

C

-0.564676

0.50863

-0.800914

H

-1.67832

2.219996

3.691527

C

-1.776601

1.114263

-2.728487

C

-2.111736

-0.491876

3.337984

C

-0.402679

1.753011

-2.80077

H

-1.985458

-1.41197

2.750238

H

-1.863355

0.276969

-3.437561

H

-2.494567

-0.75628

4.336037

H

-2.605064

1.808405

-2.917152

H

-2.86575

0.123643

2.825463

H

0.112593

1.564041

-3.750227

C

0.252662

-0.587686

4.156263

H

-0.431008

2.844863

-2.642342

H

0.524332

-1.492386

3.604042

N

0.290717

1.09987

-1.682676

H

1.180409

-0.013198

4.287589

N

-1.80376

0.617668

-1.345331

H

-0.119472

-0.864924

5.154712

C

1.618867

1.553075

-1.388529

C

-2.750572

3.449725

-0.421357

C

1.788146

2.717991

-0.616683

H

-2.23618

3.098332

-1.320788

C

2.717393

0.907273

-1.984036

148

C

3.078188

3.23081

-0.471494

H

6.389942

-1.920815

0.85448

C

3.984385

1.465596

-1.817066

H

3.909678

1.519947

1.551383

C

4.166941

2.621336

-1.074171

H

6.117147

0.56244

0.897151

H

3.226797

4.124709

0.133571

O

-0.49818

0.478142

2.103692

H

4.846203

0.969769

-2.260399

C

-0.942521

0.023121

3.339549

H

5.166247

3.032899

-0.943273

C

-1.248319

1.265468

4.187138

C

-3.046621

0.229684

-0.750102

H

-1.643245

1.002163

5.179703

C

-3.67671

-0.950127

-1.174376

H

-0.325751

1.845672

4.323738

C

-3.661242

1.095537

0.18244

H

-1.97531

1.908712

3.678038

C

-4.962438

-1.227845

-0.701946

C

-2.223397

-0.805931

3.172896

C

-4.942262

0.768465

0.625608

H

-2.00978

-1.688601

2.553973

C

-5.596471

-0.372793

0.181232

H

-2.637954

-1.141737

4.136089

H

-5.465663

-2.13632

-1.028662

H

-2.989462

-0.215488

2.647672

H

-5.44094

1.414672

1.34264

C

0.109059

-0.794151

4.095479

H

-6.598171

-0.600581

0.541193

H

0.476703

-1.640131

3.505685

C

2.566969

-0.35751

-2.801502

H

0.982906

-0.162386

4.309169

H

1.575488

-0.777087

-2.576804

H

-0.286543

-1.159677

5.055963

C

0.637101

3.450944

0.037033

C

-2.876702

3.431871

-0.355238

H

-0.29711

2.96163

-0.262505

H

-2.305255

3.136995

-1.239932

C

-2.959296

2.333934

0.707038

H

-3.887389

3.714926

-0.684399

H

-1.951119

2.004986

1.022595

H

-2.397389

4.328774

0.060508

C

-3.017754

-1.932797

-2.118303

C

-3.636301

2.938199

1.933188

H

-1.945903

-1.685465

-2.176101

H

-2.993308

3.720479

2.355131

Ni

-0.087822

-0.664201

0.647575

H

-4.598524

3.40712

1.677733

C

-0.188046

-3.563002

1.386014

H

-3.814759

2.197206

2.719987

C

0.483299

-2.361832

1.056027

C

0.565834

4.903883

-0.434635

C

0.937021

-2.148647

-0.27765

H

0.510214

4.979288

-1.529147

C

0.656368

-3.134513

-1.267917

H

-0.319574

5.398511

-0.013676

C

-0.048667

-4.264809

-0.940311

H

1.443202

5.478112

-0.108519

C

-0.479588

-4.469671

0.396946

C

0.707573

3.360834

1.560114

H

-0.464502

-3.750734

2.422799

H

0.585373

2.318897

1.894148

H

1.776429

-1.466136

-0.448243

H

1.65523

3.76948

1.938988

H

1.073023

-3.021969

-2.27181

H

-0.113042

3.945312

2.003567

H

-0.254217

-5.025997

-1.692345

C

2.622041

-0.049244

-4.298892

H

-1.052648

-5.365846

0.638698

H

1.847062

0.666245

-4.603727

O

2.169405

-2.590911

2.286706

H

3.594667

0.38668

-4.566196

C

3.122203

-1.794617

1.913006

H

2.490266

-0.964464

-4.890751

C

4.379216

-2.312214

1.496279

C

3.624513

-1.404616

-2.447037

C

2.985672

-0.377051

1.887101

H

3.380752

-2.363411

-2.923044

C

5.436436

-1.479434

1.151114

H

4.617181

-1.108868

-2.812677

H

4.491799

-3.396117

1.49043

H

3.707954

-1.570887

-1.364453

C

4.052113

0.437936

1.542645

C

-3.636132

-1.855662

-3.515828

H

2.016688

0.053516

2.147459

H

-3.113499

-2.524781

-4.21127

C

5.290794

-0.092586

1.172592

H

-4.690042

-2.165235

-3.485594

149

H

-3.610756

-0.84068

-3.93086

C

0.427852

-2.331779

1.111494

C

-3.115698

-3.360231

-1.589356

C

0.901897

-2.204468

-0.220453

H

-4.151285

-3.726129

-1.602989

C

0.6802

-3.264528

-1.140779

H

-2.516542

-4.035696

-2.211297

C

0.017369

-4.399908

-0.740206

H

-2.731992

-3.426617

-0.564942

C

-0.435427

-4.520551

0.596495

H

-0.501536

-3.645076

2.559392

H

1.700865

-1.487293

-0.43984

IonPair-PhOPh-220 C

-0.593382

0.531949

-0.798395

H

1.108871

-3.207176

-2.143904

C

-1.807671

1.175477

-2.70888

H

-0.142394

-5.221133

-1.43799

C

-0.45818

1.862404

-2.738793

H

-0.972666

-5.420711

0.897369

H

-1.853407

0.357715

-3.443781

O

2.220226

-2.549322

2.368503

H

-2.659045

1.84389

-2.885637

C

3.16942

-1.811056

1.905466

H

0.069454

1.747449

-3.692776

C

4.407416

-2.37672

1.479258

H

-0.524076

2.940441

-2.512576

C

3.056399

-0.394133

1.766031

N

0.250837

1.168124

-1.654296

C

5.452508

-1.591921

1.010581

N

-1.831024

0.633386

-1.342824

H

4.510542

-3.458784

1.560502

C

1.579174

1.624851

-1.369471

C

4.109635

0.372288

1.294632

C

1.747617

2.797566

-0.610475

H

2.106185

0.074244

2.030734

C

2.67053

0.983744

-1.980125

C

5.322845

-0.205261

0.90983

C

3.02889

3.344393

-0.522737

H

6.386037

-2.07174

0.708676

C

3.929559

1.573508

-1.867792

H

3.974167

1.45202

1.212742

C

4.108264

2.752506

-1.161121

H

6.140479

0.410649

0.535012

H

3.179902

4.248943

0.065513

O

-0.498868

0.558662

2.061256

H

4.787929

1.085597

-2.326372

C

-0.864932

0.14824

3.341373

H

5.100953

3.19128

-1.076629

C

-1.160263

1.418376

4.152935

C

-3.059527

0.165848

-0.778355

H

-1.516155

1.179709

5.16613

C

-3.619171

-1.033233

-1.243931

H

-0.245599

2.018738

4.244698

C

-3.723534

0.972666

0.172382

H

-1.918538

2.03107

3.65184

C

-4.889987

-1.394615

-0.788558

C

-2.133696

-0.710708

3.28109

C

-4.986466

0.5617

0.597839

H

-1.944428

-1.60515

2.672559

C

-5.573458

-0.600913

0.115071

H

-2.477375

-1.02559

4.278343

H

-5.340464

-2.320024

-1.143711

H

-2.943192

-0.148356

2.792221

H

-5.525015

1.153435

1.332964

C

0.246851

-0.606356

4.072207

H

-6.562188

-0.894842

0.462842

H

0.595146

-1.482418

3.514739

C

2.516581

-0.307178

-2.755699

H

1.120272

0.051891

4.186742

H

1.533002

-0.72823

-2.500314

H

-0.078971

-0.915226

5.07754

C

0.60561

3.486972

0.103632

C

-3.035962

3.365566

-0.275091

H

-0.322682

2.94848

-0.126248

H

-2.471015

3.117513

-1.178296

C

-3.082378

2.224564

0.743187

H

-4.054696

3.645881

-0.581004

H

-2.058779

1.936903

1.052011

H

-2.564573

4.252006

0.171702

C

-2.899059

-1.9465

-2.213712

C

-3.793456

2.748452

1.986785

H

-1.838372

-1.647903

-2.244099

H

-3.207755

3.565471

2.425731

Ni

-0.110441

-0.64199

0.65603

H

-4.788056

3.153861

1.747379

C

-0.20592

-3.525219

1.517817

H

-3.912463

1.975577

2.755252

150

C

0.43377

4.930376

-0.36883

C

-3.035456

0.185875

-0.817979

H

0.305052

4.99669

-1.457991

C

-3.515522

-1.019007

-1.351579

H

-0.446235

5.384549

0.105851

C

-3.767808

0.915762

0.143104

H

1.301635

5.548099

-0.101676

C

-4.776735

-1.466651

-0.950937

C

0.788709

3.411917

1.617896

C

-5.022769

0.425782

0.50551

H

0.750815

2.365114

1.952157

C

-5.530431

-0.745827

-0.042149

H

1.736024

3.876505

1.926244

H

-5.164805

-2.401042

-1.353866

H

-0.03033

3.946239

2.122472

H

-5.614116

0.958788

1.245398

C

2.540956

-0.048058

-4.262564

H

-6.512409

-1.104761

0.260765

H

1.745681

0.640112

-4.577586

C

2.601502

-0.038618

-2.690443

H

3.499815

0.397078

-4.562358

H

1.634637

-0.516041

-2.47087

H

2.417416

-0.985481

-4.820318

C

0.493214

3.509684

0.333301

C

3.588362

-1.332121

-2.381234

H

-0.418704

3.011255

-0.020043

H

3.355898

-2.303268

-2.837685

C

-3.203297

2.165258

0.794726

H

4.577307

-1.030208

-2.752265

H

-2.181592

1.900724

1.127165

H

3.676664

-1.473562

-1.295767

C

-2.713829

-1.852793

-2.327457

C

-3.50121

-1.845898

-3.617075

H

-1.684227

-1.462978

-2.34658

H

-2.940905

-2.467379

-4.327218

Ni

-0.128819

-0.699616

0.576365

H

-4.540768

-2.201585

-3.611698

C

-0.123139

-3.676656

1.202667

H

-3.515162

-0.817485

-3.997903

C

0.421463

-2.411259

0.914164

C

-2.936912

-3.397155

-1.743699

C

1.019097

-2.176641

-0.346144

H

-3.954512

-3.808889

-1.786305

C

1.000862

-3.194723

-1.330559

H

-2.301195

-4.019337

-2.384811

C

0.416621

-4.410363

-1.0519

H

-2.563739

-3.490377

-0.717827

C

-0.14767

-4.644994

0.221954

H

-0.514736

-3.880088

2.198767

H

1.750524

-1.36403

-0.452024

IonPair-PhOPh-230 C

-0.581913

0.608588

-0.780017

H

1.520435

-3.041348

-2.278811

C

-1.792005

1.360499

-2.653199

H

0.412912

-5.204404

-1.797693

C

-0.438381

2.044052

-2.643672

H

-0.612621

-5.609614

0.428446

H

-1.848

0.58791

-3.435374

O

2.244518

-2.634634

2.29857

H

-2.640025

2.043221

-2.785039

C

3.165927

-1.839503

1.898831

H

0.098669

1.963682

-3.596004

C

4.450107

-2.32117

1.491706

H

-0.503202

3.113289

-2.380324

C

2.987232

-0.421632

1.801577

N

0.263083

1.30813

-1.580948

C

5.468157

-1.466137

1.095646

N

-1.815487

0.735557

-1.323425

H

4.607676

-3.399143

1.534741

C

1.569122

1.784485

-1.229649

C

4.017478

0.415374

1.405456

C

1.677355

2.915091

-0.398977

H

2.004824

-0.011011

2.048075

C

2.69659

1.208425

-1.837818

C

5.273734

-0.083195

1.047615

C

2.937761

3.493528

-0.241872

H

6.435687

-1.88589

0.810488

C

3.933523

1.825305

-1.651746

H

3.829927

1.489747

1.360501

C

4.053367

2.969152

-0.877873

H

6.072901

0.587943

0.732418

H

3.045007

4.366983

0.400277

O

-0.672223

0.327526

2.045411

H

4.820385

1.388132

-2.107034

C

-1.077255

-0.213726

3.26448

H

5.029125

3.431259

-0.738596

C

-1.46504

0.972326

4.158143

151

H

-1.840582

0.639037

5.136689

IonPair-PhOPh-240

H

-0.584757

1.607336

4.323605

C

-0.559643

0.688901

-0.764112

H

-2.236435

1.583919

3.676332

C

-1.74884

1.519043

-2.620505

C

-2.301768

-1.114465

3.062822

C

-0.384042

2.181043

-2.578966

H

-2.038599

-1.952025

2.402922

H

-1.817535

0.78523

-3.437601

H

-2.686632

-1.519685

4.011144

H

-2.585044

2.221599

-2.721787

H

-3.106403

-0.549034

2.56836

H

0.164531

2.113322

-3.526176

C

0.034465

-0.979222

3.981657

H

-0.434917

3.244613

-2.29132

H

0.44805

-1.791615

3.374729

N

0.296815

1.412444

-1.525337

H

0.872794

-0.29787

4.186654

N

-1.785107

0.835763

-1.319432

H

-0.320399

-1.381341

4.943269

C

1.605658

1.86553

-1.155796

C

-3.157041

3.355576

-0.166392

C

1.718038

2.964827

-0.284725

H

-2.47185

3.207451

-1.005914

C

2.728887

1.306921

-1.785462

H

-4.158357

3.558545

-0.573887

C

2.981343

3.527916

-0.101877

H

-2.826754

4.25708

0.367511

C

3.968942

1.91056

-1.576023

C

-3.987152

2.603063

2.027173

C

4.094802

3.021806

-0.757293

H

-3.444872

3.407782

2.538716

H

3.093553

4.374133

0.574748

H

-4.978161

2.997931

1.75751

H

4.854596

1.485788

-2.045747

H

-4.125823

1.789038

2.747581

H

5.072741

3.473107

-0.599926

C

0.34159

5.003791

0.051978

C

-3.003447

0.258064

-0.841186

H

0.28308

5.21668

-1.024124

C

-3.482015

-0.918151

-1.437737

H

-0.569291

5.391144

0.526327

C

-3.727815

0.927645

0.167743

H

1.184287

5.578653

0.458033

C

-4.731912

-1.400795

-1.043574

C

0.582584

3.228534

1.833436

C

-4.970453

0.402605

0.523696

H

0.511481

2.14878

2.035411

C

-5.474744

-0.742779

-0.079217

H

1.51537

3.62799

2.256266

H

-5.119816

-2.312232

-1.49592

H

-0.258903

3.711225

2.353574

H

-5.554499

0.88789

1.301148

C

2.62596

0.315945

-4.178053

H

-6.447005

-1.129636

0.220439

H

1.811813

0.999238

-4.453917

C

2.634095

0.08244

-2.669196

H

3.572337

0.808709

-4.441047

H

1.620595

-0.33203

-2.551367

H

2.534398

-0.5866

-4.796211

C

0.53363

3.532731

0.4672

C

3.7093

-1.042516

-2.369573

H

-0.379257

3.05904

0.082819

H

3.519477

-1.989177

-2.89249

C

-3.171416

2.153762

0.869695

H

4.689427

-0.680786

-2.708518

H

-2.144292

1.890058

1.180704

H

3.790522

-1.25343

-1.294806

C

-2.69504

-1.676965

-2.484555

C

-3.304554

-1.781409

-3.736833

H

-1.669447

-1.277445

-2.496857

H

-2.687583

-2.349021

-4.444938

Ni

-0.177837

-0.707515

0.540287

H

-4.313694

-2.215496

-3.754307

C

-0.318456

-3.711758

1.149164

H

-3.389793

-0.75133

-4.10531

C

0.239112

-2.466076

0.824691

C

-2.629249

-3.304907

-1.868949

C

0.862907

-2.288583

-0.42418

H

-3.60781

-3.801295

-1.924598

C

0.878614

-3.336323

-1.366639

H

-1.933216

-3.866044

-2.503459

C

0.29785

-4.548211

-1.048197

H

-2.261991

-3.372148

-0.838382

C

-0.303252

-4.728074

0.212242

H

-0.748794

-3.874268

2.13677

152

H

1.549631

-1.443837

-0.573301

H

1.545322

3.550615

2.397764

H

1.412434

-3.213766

-2.310492

H

-0.229123

3.633737

2.490743

H

0.320052

-5.372478

-1.759692

C

2.820546

0.451772

-4.141033

H

-0.767263

-5.68568

0.450067

H

2.08703

1.197849

-4.473999

O

2.199272

-2.788183

2.171548

H

3.819997

0.874513

-4.312667

C

3.126861

-2.001179

1.789821

H

2.719628

-0.434149

-4.78103

C

4.418585

-2.483658

1.39272

C

3.642234

-0.990498

-2.254226

C

2.96406

-0.576797

1.702672

H

3.470101

-1.911094

-2.827438

C

5.448664

-1.631206

1.027178

H

4.673024

-0.672074

-2.458419

H

4.570025

-3.563177

1.426082

H

3.587768

-1.228639

-1.183326

C

4.008833

0.257061

1.338138

C

-3.319683

-1.50677

-3.870841

H

1.986019

-0.156427

1.951434

H

-2.712393

-2.00655

-4.636236

C

5.268181

-0.244737

0.995642

H

-4.32217

-1.955461

-3.897903

H

6.418111

-2.055266

0.753757

H

-3.430327

-0.452351

-4.154302

H

3.830704

1.334101

1.311689

C

-2.58141

-3.157742

-2.139182

H

6.078806

0.424395

0.70623

H

-3.557

-3.660285

-2.189171

O

-0.673738

0.269474

2.047322

H

-1.914819

-3.661662

-2.849216

C

-1.060164

-0.298549

3.262466

H

-2.165299

-3.300603

-1.135334

C

-1.379368

0.872188

4.20285

H

-1.749883

0.516879

5.175408

IonPair-PhOPh-260

H

-0.47127

1.464261

4.375688

C

0.568716

0.739364

0.75128

H

-2.134838

1.532556

3.760933

C

1.740201

1.597274

2.603368

C

-2.323434

-1.14623

3.074713

C

0.391314

2.287533

2.515918

H

-2.127273

-1.946997

2.34975

H

1.778875

0.882409

3.439972

H

-2.668009

-1.598384

4.016972

H

2.589467

2.28392

2.702048

H

-3.13769

-0.528439

2.665795

H

-0.176245

2.260972

3.453612

C

0.047344

-1.119901

3.920404

H

0.469978

3.340116

2.195243

H

0.422551

-1.924375

3.278756

N

-0.285077

1.501236

1.472796

H

0.911616

-0.470775

4.120867

N

1.786474

0.87744

1.321944

H

-0.292255

-1.540563

4.879453

C

-1.571065

1.965605

1.045684

C

-3.146475

3.385303

-0.037812

C

-1.630385

3.00748

0.102065

H

-2.4748

3.274378

-0.894008

C

-2.722603

1.4629

1.66987

H

-4.15496

3.603076

-0.418876

C

-2.876478

3.576107

-0.161555

H

-2.807955

4.263367

0.529117

C

-3.94571

2.060455

1.365565

C

-3.943899

2.522751

2.130966

C

-4.021496

3.121704

0.476619

H

-3.411077

3.318187

2.666409

H

-2.951132

4.378495

-0.894535

H

-4.948615

2.90466

1.895956

H

-4.857189

1.672092

1.816081

H

-4.047486

1.674439

2.817227

H

-4.987165

3.568717

0.247303

C

0.391733

5.039689

0.259512

C

2.997179

0.234894

0.914262

H

0.350502

5.306596

-0.805231

C

3.385056

-0.953486

1.547748

H

-0.525422

5.405333

0.739043

C

3.805359

0.862347

-0.056692

H

1.229469

5.590823

0.706933

C

4.637942

-1.489216

1.239313

C

0.613578

3.175686

1.951103

C

5.050421

0.292153

-0.31982

H

0.540988

2.087178

2.097332

C

5.470566

-0.864069

0.32754

153

H

4.955967

-2.413765

1.719153

H

3.279344

-0.836836

-2.419313

H

5.705028

0.746945

-1.05833

C

0.140176

-1.327266

-3.823132

H

6.447213

-1.287466

0.100371

H

-0.342047

-2.041206

-3.145533

C

-2.671128

0.312078

2.652383

H

-0.653731

-0.636455

-4.140896

H

-1.666946

-0.137414

2.590515

H

0.50469

-1.856784

-4.716648

C

-0.409877

3.495723

-0.64888

C

3.263407

3.342542

0.03291

H

0.482513

3.046869

-0.192688

H

2.537663

3.274316

0.848354

C

3.319452

2.077916

-0.826164

H

4.250318

3.558232

0.467812

H

2.306193

1.81939

-1.182374

H

2.975691

4.204127

-0.58504

C

2.490808

-1.678642

2.530879

C

4.167165

2.387036

-2.055477

H

1.505066

-1.187721

2.526587

H

3.671423

3.160681

-2.65492

Ni

0.19009

-0.711115

-0.500565

H

5.160137

2.771946

-1.778722

C

0.229003

-3.765911

-1.01552

H

4.30611

1.50958

-2.697217

C

-0.227838

-2.4778

-0.730419

C

-0.246349

5.011646

-0.565734

C

-0.997837

-2.250917

0.416975

H

-0.229573

5.366184

0.473799

C

-1.257114

-3.29171

1.321618

H

0.691772

5.317298

-1.046899

C

-0.769169

-4.559825

1.050475

H

-1.059503

5.537618

-1.083154

C

-0.029825

-4.791332

-0.118733

C

-0.441879

3.016075

-2.100452

H

0.773705

-3.96599

-1.937786

H

-0.417845

1.917696

-2.157965

H

-1.577941

-1.315066

0.509427

H

-1.333975

3.394817

-2.619141

H

-1.904654

-3.120877

2.182141

H

0.447058

3.386702

-2.634165

H

-0.98508

-5.384892

1.727461

C

-2.880335

0.815061

4.081693

H

0.348763

-5.793061

-0.322584

H

-2.156004

1.593648

4.355477

O

-2.345881

-2.82217

-2.198514

H

-3.883437

1.248603

4.195118

C

-3.199204

-1.970717

-1.809233

H

-2.788497

-0.00603

4.804176

C

-4.460144

-2.347504

-1.226488

C

-3.691614

-0.7738

2.315963

C

-2.984129

-0.547742

-1.884219

H

-3.590402

-1.611854

3.018792

C

-5.422987

-1.416652

-0.868873

H

-4.720313

-0.400695

2.401885

H

-4.646802

-3.417042

-1.117445

H

-3.579235

-1.156875

1.292891

C

-3.963128

0.363596

-1.527474

C

3.061963

-1.619955

3.948371

H

-2.021512

-0.200639

-2.266913

H

2.374917

-2.09019

4.663125

C

-5.202275

-0.043107

-1.019792

H

4.017727

-2.158564

4.00501

H

-6.373841

-1.766592

-0.457408

H

3.250146

-0.590254

4.279289

H

-3.750177

1.429244

-1.640158

C

2.265066

-3.126666

2.105562

H

-5.963337

0.687097

-0.742981

H

3.195384

-3.708183

2.158186

O

0.867036

0.127385

-1.998428

H

1.532538

-3.608165

2.764284

C

1.267229

-0.537543

-3.160668

H

1.877568

-3.183417

1.080586

C

1.693815

0.563577

-4.141592

H

2.060029

0.139976

-5.087704

IonPair-PhOPh-280

H

0.834507

1.21

-4.361393

C

0.562008

0.797558

0.732899

H

2.48457

1.186827

-3.707102

C

1.737903

1.689028

2.567176

C

2.470334

-1.43631

-2.863043

C

0.394273

2.387304

2.460281

H

2.190729

-2.202424

-2.128516

H

1.771486

0.998167

3.423519

H

2.854359

-1.934669

-3.765585

H

2.593034

2.370982

2.646119

154

H

-0.178851

2.384364

3.395041

C

-4.547087

-2.417997

-1.173025

H

0.482708

3.43206

2.1172

C

-2.975813

-0.678169

-1.77117

N

-0.284534

1.584904

1.430875

C

-5.474431

-1.448598

-0.828591

N

1.779126

0.932881

1.306436

H

-4.790012

-3.478595

-1.088563

C

-1.576289

2.0356

1.006678

C

-3.921737

0.272986

-1.427081

C

-1.644547

3.075866

0.06259

H

-1.996376

-0.368274

-2.142313

C

-2.721338

1.519341

1.629837

C

-5.189516

-0.082638

-0.953201

C

-2.895129

3.634206

-0.200321

H

-6.451678

-1.759997

-0.448467

C

-3.949188

2.111369

1.332533

H

-3.658589

1.328645

-1.530014

C

-4.034603

3.172758

0.444202

H

-5.928184

0.676165

-0.693285

H

-2.977955

4.43407

-0.935082

O

0.880429

0.094043

-1.996731

H

-4.856826

1.716187

1.784964

C

1.243126

-0.584818

-3.164195

H

-5.00383

3.61417

0.219463

C

1.603156

0.51084

-4.177759

C

2.981309

0.261257

0.919752

H

1.948804

0.079568

-5.127991

C

3.356234

-0.911159

1.590816

H

0.718849

1.128834

-4.379052

C

3.791292

0.843431

-0.077516

H

2.390382

1.164062

-3.782009

C

4.597066

-1.477332

1.288265

C

2.477984

-1.451747

-2.906086

C

5.024381

0.244549

-0.332415

H

2.258312

-2.188498

-2.123737

C

5.430757

-0.897233

0.348039

H

2.811402

-1.982652

-3.809996

H

4.904838

-2.390754

1.795211

H

3.306556

-0.826117

-2.541073

H

5.679536

0.663391

-1.091468

C

0.104289

-1.405851

-3.766228

H

6.397582

-1.345034

0.125744

H

-0.330272

-2.129161

-3.066028

C

-2.657561

0.352343

2.591873

H

-0.719805

-0.736507

-4.049354

H

-1.642238

-0.072005

2.534704

H

0.438673

-1.933261

-4.672351

C

-0.425404

3.559587

-0.692702

C

3.296803

3.337484

-0.076145

H

0.467694

3.144439

-0.207589

H

2.607431

3.303317

0.773035

C

3.318038

2.039344

-0.884588

H

4.300826

3.570895

0.307299

H

2.296683

1.787509

-1.218184

H

2.980827

4.173557

-0.715563

C

2.46467

-1.586574

2.611809

C

4.150631

2.280035

-2.139222

H

1.482323

-1.089251

2.595048

H

3.665933

3.045579

-2.757871

Ni

0.219622

-0.70335

-0.479901

H

5.160205

2.644446

-1.897293

C

0.375528

-3.778507

-0.967046

H

4.248724

1.373993

-2.748357

C

-0.084533

-2.500025

-0.663039

C

-0.284244

5.079211

-0.666888

C

-0.902467

-2.304455

0.451171

H

-0.305192

5.474948

0.357433

C

-1.212578

-3.360478

1.31424

H

0.665381

5.377204

-1.130196

C

-0.72068

-4.62623

1.026425

H

-1.086525

5.572909

-1.230943

C

0.066104

-4.830036

-0.11211

C

-0.432162

3.02198

-2.124451

H

0.960429

-3.961278

-1.867848

H

-0.392765

1.92269

-2.141363

H

-1.460508

-1.353654

0.558122

H

-1.326199

3.363469

-2.665118

H

-1.89498

-3.207869

2.150354

H

0.454472

3.386261

-2.666075

H

-0.975086

-5.468729

1.667385

C

-2.890956

0.820159

4.028793

H

0.442588

-5.829169

-0.330988

H

-2.176511

1.598213

4.329415

O

-2.434214

-2.974754

-2.109977

H

-3.899704

1.24068

4.140552

C

-3.252165

-2.094985

-1.721501

H

-2.799923

-0.01718

4.732484

155

C

-3.645535

-0.752319

2.218379

H

-2.935106

-2.124745

-1.804677

H

-3.503581

-1.616279

2.881767

C

1.716246

-1.75955

-1.837522

H

-4.685612

-0.422155

2.336149

H

0.614976

-1.840025

-1.873454

H

-3.538425

-1.084412

1.176311

C

0.503878

3.190854

-1.250148

C

3.049045

-1.467531

4.020364

H

-0.488055

2.78181

-1.500756

H

2.366948

-1.902804

4.76155

Ni

-0.747451

0.396833

0.99482

H

4.003213

-2.007178

4.091189

C

5.694195

-1.14828

0.757585

H

3.245122

-0.425182

4.30349

C

6.142302

-1.562313

-0.542296

C

2.225069

-3.051624

2.257329

C

7.401675

-1.002856

-0.940342

H

3.149054

-3.638929

2.344538

C

8.113268

-0.127714

-0.135655

H

1.485312

-3.492116

2.936408

C

7.637905

0.261743

1.120595

H

1.842786

-3.15635

1.234385

C

6.418129

-0.270301

1.548777

H

4.737781

-1.545129

1.107818

H

7.776218

-1.290543

-1.923856

IonPair-complex-PhOPh C

-1.169021

0.261803

-0.805862

H

9.065271

0.270701

-0.496197

C

-0.797948

0.356837

-3.113079

H

8.202678

0.950764

1.747001

C

-2.294531

0.461045

-2.843813

H

6.019592

0.014337

2.525899

H

-0.40525

1.174225

-3.730004

O

5.454104

-2.321131

-1.304365

H

-0.513872

-0.597412

-3.583204

C

-1.508735

-1.241037

1.40045

H

-2.681824

1.480589

-3.010993

C

-0.976505

-2.440048

0.923358

H

-2.892048

-0.233603

-3.444488

C

-2.511863

-1.278614

2.373653

N

-2.374791

0.138957

-1.412256

C

-1.389944

-3.659008

1.461861

N

-0.243732

0.430186

-1.759877

H

-0.210533

-2.428077

0.149497

C

-3.633689

0.149205

-0.740884

C

-2.94129

-2.499529

2.890277

C

-4.451172

-0.990065

-0.845318

H

-2.935398

-0.348012

2.751997

C

-4.045092

1.289399

-0.025807

C

-2.369112

-3.692697

2.450881

C

-5.699743

-0.966994

-0.225677

H

-0.942206

-4.584217

1.100354

C

-5.298019

1.256429

0.588941

H

-3.715268

-2.517372

3.656954

C

-6.120905

0.144099

0.490572

H

-2.692267

-4.643218

2.871809

H

-6.343127

-1.843046

-0.291514

O

-0.22208

1.077957

2.545453

H

-5.633128

2.125358

1.153754

C

0.967969

0.716502

3.196258

H

-7.094441

0.142481

0.976945

C

1.370415

1.899207

4.0764

C

1.14046

0.721418

-1.523598

H

2.297158

1.692374

4.628388

C

1.510044

2.05781

-1.284069

H

1.528973

2.788854

3.453015

C

2.082504

-0.315353

-1.572671

H

0.572447

2.121047

4.79598

C

2.861917

2.326249

-1.06496

C

0.709323

-0.512151

4.068359

C

3.425583

0.003794

-1.372391

H

0.416925

-1.365163

3.441773

C

3.810587

1.31078

-1.105674

H

1.603419

-0.789901

4.643546

H

3.172787

3.349597

-0.852936

H

-0.111519

-0.308409

4.768446

H

4.168135

-0.798368

-1.425186

C

2.089483

0.419165

2.200801

H

4.862607

1.519954

-0.915949

H

3.033536

0.15343

2.697112

C

-3.206927

2.547264

0.082118

H

1.809699

-0.418213

1.545323

H

-2.212692

2.337906

-0.332013

H

2.27979

1.293866

1.563371

C

-4.011132

-2.226751

-1.598849

C

-3.810088

3.681374

-0.746098

156

H

-3.962461

3.382237

-1.791224

C

2.700056

-0.731191

-2.183149

H

-4.783981

3.995897

-0.3466

C

4.319731

1.427239

-1.45425

H

-3.145834

4.556055

-0.73591

C

4.09025

-0.846879

-2.176993

C

-2.989516

2.976218

1.531442

C

4.897426

0.223915

-1.826084

H

-3.935171

3.238625

2.024477

H

4.954188

2.261945

-1.1563

H

-2.492813

2.188736

2.112519

H

4.547744

-1.799045

-2.440564

H

-2.34155

3.861446

1.566704

H

5.980251

0.110971

-1.819187

C

0.820782

4.25582

-2.298667

C

-2.445529

1.82668

-0.69725

H

0.884508

3.822749

-3.304835

C

-3.616445

1.055273

-0.756221

H

0.045871

5.033957

-2.305989

C

-2.428135

3.081384

-0.044669

H

1.780905

4.745308

-2.091084

C

-4.78628

1.569747

-0.190314

C

0.403053

3.815601

0.141846

C

-3.622117

3.54424

0.50743

H

0.164143

3.069996

0.913832

C

-4.794918

2.805212

0.429781

H

1.355094

4.284191

0.426748

H

-5.702395

0.983511

-0.236428

H

-0.371648

4.596153

0.159559

H

-3.640656

4.50293

1.018207

C

2.285102

-2.211458

-3.184638

H

-5.713551

3.193947

0.865522

H

3.382115

-2.203642

-3.140601

C

1.860384

-1.909515

-2.624607

H

1.967914

-3.237694

-3.411718

H

0.833241

-1.727512

-2.278319

H

1.962907

-1.559184

-4.0083

C

2.36642

2.933705

-1.032713

C

2.243743

-2.682659

-0.734726

H

1.276784

2.886455

-1.13362

H

1.850704

-3.699521

-0.878982

C

-1.162519

3.911316

0.06551

H

3.345377

-2.726784

-0.762898

H

-0.374955

3.23123

0.440791

H

1.935194

-2.340456

0.262221

C

-3.672581

-0.298263

-1.429475

C

-4.758075

-2.352823

-2.927718

H

-2.640365

-0.646173

-1.593717

H

-4.653628

-1.457466

-3.553243

Ni

0.011956

-0.007453

0.840498

H

-4.393887

-3.215066

-3.500147

C

-1.176668

-2.13122

2.484306

H

-5.832691

-2.500113

-2.752633

C

-0.034988

-1.613551

1.796292

C

-4.196201

-3.497967

-0.774312

C

0.13629

-1.937144

0.398418

H

-5.259484

-3.741148

-0.642589

C

-0.800286

-2.815517

-0.218086

H

-3.729269

-4.349548

-1.284849

C

-1.893929

-3.276834

0.468344

H

-3.739788

-3.403174

0.216672

C

-2.094283

-2.902819

1.833821

H

-1.284762

-1.914236

3.54618

H

1.143041

-1.900907

-0.025293

IonPair-(CF3)ArOPh-180 C

-0.160688

0.822399

-0.882407

H

-0.609894

-3.184119

-1.228005

C

-1.26078

1.442051

-2.874495

H

-2.982888

-3.257631

2.353399

C

0.21989

1.304014

-3.168476

O

1.331708

-2.143345

2.841021

H

-1.828228

0.598493

-3.296558

C

2.527669

-1.952424

2.293137

H

-1.70833

2.373739

-3.243049

C

3.372691

-3.063376

2.115351

H

0.427837

0.671513

-4.040056

C

3.002165

-0.683084

1.903867

H

0.713506

2.277936

-3.330261

C

4.654844

-2.912596

1.596851

N

0.711145

0.686113

-1.929652

H

2.990766

-4.03923

2.410931

N

-1.280285

1.389962

-1.40609

C

4.28138

-0.550363

1.38322

C

2.127632

0.498929

-1.809908

H

2.341765

0.179479

2.019274

C

2.933662

1.590002

-1.434331

C

5.119828

-1.654773

1.22351

157

H

5.292323

-3.788935

1.476536

H

-3.978952

0.566578

-3.428142

H

4.628444

0.439502

1.08603

C

-4.352469

-1.340463

-0.550811

H

6.118664

-1.533232

0.805438

H

-5.405348

-1.092516

-0.363216

O

0.432698

1.513519

1.937844

H

-4.33321

-2.316138

-1.045483

C

0.005426

1.704461

3.242363

H

-3.840321

-1.437875

0.413619

C

0.43362

3.118699

3.660104

C

-2.75985

-4.319208

-0.132873

H

0.103461

3.372284

4.678766

F

-2.851374

-4.21545

-1.475597

H

1.529455

3.190318

3.623785

F

-2.312939

-5.570474

0.104879

H

0.02836

3.861775

2.963921

F

-4.021545

-4.292647

0.340893

C

-1.521804

1.587033

3.327788

H

-1.826695

0.576594

3.020973

IonPair-(CF3)ArOPh-200

H

-1.90767

1.782486

4.340577

C

0.0737

0.951755

-0.871277

H

-1.99058

2.294961

2.629224

C

-0.731163

1.962558

-2.845582

C

0.645465

0.730784

4.239535

C

0.703094

1.53332

-3.073588

H

0.450761

-0.311815

3.972539

H

-1.434032

1.309246

-3.384318

H

1.736809

0.860889

4.236166

H

-0.94307

3.000848

-3.129321

H

0.285213

0.914497

5.263668

H

0.839766

0.938915

-3.984979

C

-0.770883

4.516192

-1.284617

H

1.402522

2.385479

-3.116381

H

-0.568926

3.765035

-2.053465

N

0.967416

0.72717

-1.873386

H

-1.578108

5.166597

-1.652434

N

-0.87068

1.773698

-1.394407

H

0.132597

5.132558

-1.179804

C

2.292465

0.201167

-1.739149

C

-1.27669

5.06272

1.059664

C

3.320048

1.054941

-1.30021

H

-0.290357

5.52205

1.201049

C

2.564199

-1.101356

-2.191859

H

-1.953206

5.849089

0.692974

C

4.633879

0.588205

-1.363017

H

-1.632191

4.735086

2.042681

C

3.892815

-1.523583

-2.228908

C

2.872933

4.043155

-1.954963

C

4.922738

-0.682834

-1.834579

H

2.673088

3.823213

-3.012565

H

5.443326

1.233997

-1.023524

H

2.388431

4.997113

-1.708534

H

4.121496

-2.535853

-2.557824

H

3.955864

4.19146

-1.847826

H

5.95301

-1.033133

-1.865502

C

2.652952

3.254138

0.432836

C

-1.989702

2.34493

-0.712677

H

2.147708

2.535278

1.096503

C

-3.265947

1.80427

-0.928422

H

3.733845

3.262134

0.63475

C

-1.796989

3.498432

0.079293

H

2.260646

4.253412

0.674887

C

-4.367693

2.447833

-0.359743

C

1.834782

-2.008968

-4.150908

C

-2.93092

4.098057

0.628071

H

1.456154

-1.090623

-4.616236

C

-4.204089

3.587276

0.407359

H

2.84771

-2.179392

-4.541371

H

-5.364271

2.037136

-0.515061

H

1.202129

-2.844047

-4.478204

H

-2.822601

4.981436

1.251399

C

2.346433

-3.23271

-2.031581

H

-5.069137

4.078504

0.849282

H

1.593556

-4.016457

-2.184449

C

1.468048

-2.035678

-2.656191

H

3.26964

-3.573888

-2.519047

H

0.515659

-1.638664

-2.274896

H

2.547763

-3.157268

-0.955303

C

3.060337

2.451116

-0.774842

C

-4.399417

-0.206962

-2.773827

H

1.986146

2.659357

-0.862319

H

-4.359271

-1.167175

-3.303434

C

-0.41337

4.068759

0.337953

H

-5.458251

0.042486

-2.618477

H

0.21864

3.224778

0.678023

158

C

-3.489951

0.554854

-1.751538

H

0.642492

5.401653

1.660511

H

-2.509965

0.086955

-1.932717

H

-0.916947

6.043219

1.127039

Ni

-0.026591

-0.002767

0.817068

H

-0.849055

4.77045

2.370332

C

-1.700774

-1.862868

2.433613

C

3.809901

3.504481

-1.590225

C

-0.524573

-1.540696

1.702062

H

3.576206

3.441529

-2.661928

C

-0.425293

-1.935135

0.330177

H

3.55017

4.513053

-1.243596

C

-1.501893

-2.643867

-0.26602

H

4.897621

3.395382

-1.483687

C

-2.642306

-2.905954

0.45399

C

3.397827

2.548656

0.711207

C

-2.743115

-2.493023

1.814391

H

2.73148

1.897175

1.295533

H

-1.750101

-1.611634

3.491901

H

4.448539

2.285565

0.89925

H

0.566895

-2.049204

-0.115457

H

3.24159

3.578555

1.065842

H

-1.401097

-3.037451

-1.278548

C

1.389272

-2.062529

-4.183228

H

-3.664695

-2.69747

2.358478

H

1.213377

-1.064207

-4.603755

O

0.812661

-2.562618

2.782562

H

2.329802

-2.437473

-4.610197

C

1.973704

-2.646685

2.186169

H

0.578998

-2.72084

-4.522069

C

2.516569

-3.915125

1.86529

C

1.649823

-3.454772

-2.1177

C

2.747875

-1.510007

1.838688

H

0.750651

-4.052172

-2.315411

C

3.777324

-4.041412

1.292413

H

2.488971

-3.964155

-2.610849

H

1.918774

-4.791374

2.11358

H

1.843996

-3.471621

-1.036909

C

4.001236

-1.653297

1.264924

C

-4.141786

0.887579

-3.095142

H

2.32827

-0.521462

2.031588

H

-4.25156

-0.016357

-3.707597

C

4.536686

-2.91331

0.987855

H

-5.14514

1.30758

-2.940548

H

4.16981

-5.036202

1.075555

H

-3.567413

1.625323

-3.669681

H

4.56844

-0.756072

1.011138

C

-4.334763

-0.464728

-0.998816

H

5.521057

-3.009302

0.530114

H

-5.369302

-0.119192

-0.870289

O

0.733955

1.339188

1.934859

H

-4.370306

-1.412337

-1.548122

C

0.402073

1.533392

3.272027

H

-3.912983

-0.663305

-0.007177

C

1.144704

2.792121

3.74463

C

-3.739879

-3.729301

-0.108783

H

0.913298

3.034164

4.79268

F

-3.699182

-3.813249

-1.452385

H

2.22767

2.629423

3.660941

F

-3.727206

-4.997141

0.348476

H

0.885751

3.656062

3.122433

F

-4.961085

-3.24931

0.207878

C

-1.109108

1.750336

3.424044

H

-1.646903

0.854207

3.086569

IonPair-(CF3)ArOPh-210

H

-1.40111

1.967017

4.463167

C

0.029184

0.947144

-0.875758

H

-1.437781

2.583482

2.786295

C

-0.868069

1.752984

-2.898244

C

0.84913

0.385867

4.183408

C

0.597232

1.432778

-3.113534

H

0.464036

-0.581596

3.847387

H

-1.514882

1.002365

-3.377015

H

1.945419

0.307092

4.169105

H

-1.171923

2.744569

-3.255216

H

0.53762

0.563096

5.224237

H

0.781346

0.795621

-3.986106

C

0.182358

4.71405

-0.915903

H

1.223131

2.335981

-3.21452

H

0.344556

4.006415

-1.732995

N

0.934001

0.728164

-1.868244

H

-0.477456

5.513593

-1.283728

N

-0.97974

1.658786

-1.434824

H

1.155334

5.166824

-0.680884

C

2.305031

0.347616

-1.699996

C

-0.395614

5.12549

1.438075

C

3.232611

1.312698

-1.264617

159

C

2.716191

-0.933513

-2.107793

H

4.431119

-4.696562

1.299758

C

4.586439

0.973591

-1.277305

H

4.537979

-0.403662

1.100843

C

4.080389

-1.221591

-2.103593

H

5.634511

-2.600949

0.6707

C

5.011274

-0.274711

-1.705166

O

0.433314

1.502222

1.934831

H

5.319856

1.702537

-0.933883

C

0.023636

1.672632

3.254142

H

4.415779

-2.214876

-2.397101

C

0.614968

3.006688

3.729018

H

6.071168

-0.523009

-1.698743

H

0.313958

3.24675

4.759483

C

-2.126838

2.195239

-0.76874

H

1.711177

2.950032

3.693434

C

-3.361149

1.540706

-0.896402

H

0.299339

3.824012

3.071151

C

-2.007793

3.423236

-0.08117

C

-1.506419

1.738264

3.33171

C

-4.496643

2.151882

-0.358482

H

-1.932507

0.79511

2.962346

C

-3.172362

3.987891

0.438138

H

-1.869891

1.912938

4.355941

C

-4.407145

3.367681

0.294951

H

-1.882726

2.543948

2.683866

H

-5.462158

1.657682

-0.452681

C

0.546975

0.588288

4.198353

H

-3.11778

4.930533

0.975826

H

0.255668

-0.417316

3.88029

H

-5.299802

3.833053

0.708974

H

1.646087

0.604049

4.203026

C

1.73075

-1.991575

-2.558229

H

0.201024

0.762163

5.228841

H

0.730358

-1.673642

-2.225872

C

-0.125827

4.688736

-1.197533

C

2.824294

2.690445

-0.789413

H

0.059511

3.934557

-1.967617

H

1.749749

2.81349

-0.96927

H

-0.83629

5.422305

-1.60605

C

-0.664544

4.1039

0.110396

H

0.824861

5.209398

-1.017747

H

0.018069

3.328605

0.506745

C

-0.701522

5.236272

1.131395

C

-3.507436

0.208066

-1.597772

H

0.322593

5.570505

1.340333

H

-2.502617

-0.225363

-1.725148

H

-1.26112

6.105231

0.753837

Ni

-0.06784

0.050349

0.841221

H

-1.148125

4.928595

2.083226

C

-1.667311

-1.979177

2.373568

C

3.545781

3.793163

-1.563243

C

-0.505224

-1.50276

1.716704

H

3.411508

3.691005

-2.64868

C

-0.230939

-1.924518

0.381738

H

3.16294

4.777612

-1.263309

C

-1.15454

-2.770842

-0.282191

H

4.62509

3.791103

-1.360975

C

-2.305044

-3.170892

0.356112

C

3.027766

2.840587

0.717852

C

-2.558937

-2.767525

1.697338

H

2.357349

2.166132

1.273067

H

-1.837685

-1.710988

3.415133

H

4.073193

2.648517

0.9994

H

0.80539

-1.91271

0.027322

H

2.779329

3.868074

1.025504

H

-0.92035

-3.16294

-1.272916

C

1.707945

-2.10213

-4.083847

H

-3.481404

-3.091458

2.177963

H

1.452349

-1.1491

-4.5647

O

0.928519

-2.397755

2.963046

H

2.693159

-2.407211

-4.462824

C

2.0833

-2.428813

2.370361

H

0.976145

-2.852547

-4.409508

C

2.715091

-3.667206

2.077673

C

2.031618

-3.358927

-1.94301

C

2.78035

-1.253717

1.971995

H

1.216756

-4.060696

-2.163233

C

3.973744

-3.724123

1.491085

H

2.949245

-3.792157

-2.363437

H

2.182928

-4.575256

2.359545

H

2.161968

-3.312422

-0.853601

C

4.03314

-1.328711

1.384476

C

-4.163191

0.379456

-2.970199

H

2.297226

-0.289928

2.141944

H

-4.206379

-0.578983

-3.502727

C

4.650957

-2.557644

1.137982

H

-5.193774

0.743997

-2.858449

160

H

-3.633026

1.101831

-3.603296

C

-3.231441

1.197432

-1.801783

C

-4.312977

-0.781539

-0.764526

H

-2.34356

0.570114

-1.974257

H

-5.357883

-0.461976

-0.655733

Ni

-0.055053

0.075729

0.827072

H

-4.322579

-1.764527

-1.246654

C

-2.170071

-1.440619

2.365773

H

-3.882007

-0.897604

0.236734

C

-0.949984

-1.282168

1.6698

C

-3.233095

-4.138617

-0.279811

C

-0.831653

-1.775083

0.342944

F

-3.137416

-4.151122

-1.622136

C

-1.954844

-2.356623

-0.290161

F

-4.52528

-3.878871

0.009484

C

-3.151477

-2.443548

0.385624

F

-3.021958

-5.406566

0.123718

C

-3.254374

-1.981119

1.724321

H

-2.234142

-1.136127

3.409129

H

0.16531

-2.009796

-0.048301

IonPair-(CF3)ArOPh-220 C

0.315659

0.970003

-0.858901

H

-1.860256

-2.790908

-1.28568

C

-0.244943

2.098811

-2.850305

H

-4.213979

-2.058681

2.234771

C

1.082919

1.396221

-3.048617

O

0.202213

-2.69959

2.895915

H

-1.054034

1.592019

-3.397361

C

1.261035

-3.068555

2.257631

H

-0.244614

3.155916

-3.14229

C

1.499754

-4.440019

1.951374

H

1.117103

0.774657

-3.950743

C

2.253584

-2.149777

1.802641

H

1.936309

2.093907

-3.085749

C

2.658598

-4.858378

1.310883

N

1.16939

0.568203

-1.836174

H

0.7446

-5.157519

2.27162

N

-0.444978

1.950775

-1.401163

C

3.403454

-2.585658

1.164882

C

2.375103

-0.189279

-1.675092

H

2.084886

-1.084695

1.971961

C

3.527634

0.463509

-1.200991

C

3.630769

-3.940434

0.909611

C

2.421389

-1.514358

-2.141097

H

2.804421

-5.922393

1.113792

C

4.739434

-0.22718

-1.250115

H

4.139411

-1.84465

0.850495

C

3.656803

-2.161028

-2.170274

H

4.536684

-4.266033

0.398227

C

4.810829

-1.520259

-1.746606

O

0.889958

1.266588

1.930528

H

5.641753

0.260313

-0.88202

C

0.623086

1.468432

3.284847

H

3.709944

-3.192226

-2.51504

C

1.592675

2.556981

3.768738

H

5.764539

-2.044504

-1.770307

H

1.420054

2.810271

4.824979

C

-1.462707

2.713062

-0.746364

H

2.626355

2.201205

3.666145

C

-2.808878

2.398861

-0.984338

H

1.488041

3.468892

3.169678

C

-1.086134

3.822485

0.041509

C

-0.815584

1.959597

3.478019

C

-3.791393

3.234042

-0.447508

H

-1.519559

1.197404

3.119629

C

-2.107773

4.618806

0.559304

H

-1.044172

2.183296

4.53103

C

-3.445833

4.337743

0.311994

H

-0.985374

2.868232

2.881453

H

-4.841297

3.004146

-0.623443

C

0.875366

0.228439

4.143521

H

-1.857552

5.477216

1.176677

H

0.30145

-0.64178

3.807516

H

-4.220249

4.980253

0.726935

H

1.935113

-0.056026

4.073125

C

1.186042

-2.245409

-2.623142

H

0.6497

0.430177

5.201859

H

0.309242

-1.663257

-2.301294

C

1.099706

4.66473

-0.907909

C

3.505312

1.87221

-0.647834

H

1.139551

3.938963

-1.725466

H

2.49011

2.274222

-0.762014

H

0.609918

5.574843

-1.284427

C

0.370677

4.138904

0.330566

H

2.135627

4.926007

-0.651803

H

0.836356

3.196919

0.677546

C

0.553811

5.166833

1.441458

161

H

1.620279

5.25295

1.68446

C

-1.943932

2.159117

-2.080138

H

0.207932

6.165034

1.13373

C

-4.535202

1.58358

-1.189023

H

0.026536

4.886672

2.360943

C

-2.938159

3.137275

-2.083379

C

4.460245

2.790678

-1.410027

C

-4.227259

2.851056

-1.661242

H

4.244148

2.80937

-2.487024

H

-5.538436

1.376826

-0.818243

H

4.387207

3.817824

-1.030209

H

-2.68945

4.146741

-2.405272

H

5.505157

2.474965

-1.289523

H

-4.985903

3.631607

-1.665132

C

3.802651

1.876456

0.850787

C

0.570951

-3.013028

-0.77113

H

3.010721

1.345282

1.399491

C

1.949038

-3.06545

-1.028936

H

4.781697

1.424401

1.063762

C

-0.073003

-3.973726

0.038005

H

3.819211

2.911643

1.224282

C

2.686904

-4.117501

-0.482337

C

1.161611

-2.327572

-4.15031

C

0.712162

-5.001517

0.560979

H

1.196536

-1.336169

-4.620173

C

2.074802

-5.079964

0.301381

H

2.026286

-2.895965

-4.519676

H

3.757914

-4.172085

-0.67057

H

0.253448

-2.836157

-4.498368

H

0.255961

-5.754778

1.197528

C

1.074263

-3.647359

-2.022495

H

2.660744

-5.893506

0.724962

H

0.097104

-4.083898

-2.266655

C

-0.549742

2.510157

-2.555783

H

1.838572

-4.321468

-2.431851

H

0.125025

1.701385

-2.23591

H

1.191402

-3.650991

-0.931174

C

-3.948234

-0.792733

-0.621286

C

-3.807333

1.626139

-3.152995

H

-3.10722

-1.475658

-0.798561

H

-4.049339

0.7499

-3.76762

C

-1.554922

-3.883469

0.355665

H

-4.735104

2.197077

-3.011888

H

-1.730227

-2.852807

0.716321

H

-3.117431

2.264672

-3.719321

C

2.655763

-2.032298

-1.880009

C

-4.240412

0.335145

-1.053461

H

1.963696

-1.190685

-2.037204

H

-5.191546

0.862404

-0.900533

Ni

0.038133

-0.110123

0.810001

H

-4.461193

-0.574509

-1.623885

C

2.567028

0.696096

2.298826

H

-3.853053

0.032865

-0.073911

C

1.346634

0.880577

1.617452

C

-4.343655

-3.081439

-0.225894

C

1.352243

1.432522

0.314546

F

-4.233929

-3.231829

-1.558089

C

2.575694

1.709549

-0.33009

F

-4.598879

-4.304247

0.275898

C

3.760545

1.459943

0.329297

F

-5.466807

-2.363195

-0.012198

C

3.751188

0.955843

1.65293

H

2.561789

0.35088

3.331326

H

0.437751

1.892395

-0.079739

IonPair-(CF3)ArOPh-230 C

-0.64525

-0.845416

-0.865141

H

2.585986

2.167187

-1.319003

C

-0.485685

-2.095371

-2.856138

H

4.703529

0.766957

2.148066

C

-1.541816

-1.023742

-3.038402

O

0.658752

2.644967

2.922732

H

0.425287

-1.861648

-3.426343

C

-0.25053

3.30032

2.296781

H

-0.814233

-3.1043

-3.133779

C

-0.089915

4.683878

1.976985

H

-1.399698

-0.420377

-3.942522

C

-1.476421

2.707389

1.858252

H

-2.565961

-1.432226

-3.062348

C

-1.084989

5.413087

1.341322

N

-1.358379

-0.207618

-1.827814

H

0.842667

5.156844

2.285059

N

-0.216848

-2.00621

-1.413355

C

-2.456219

3.451416

1.221855

C

-2.287032

0.868916

-1.643764

H

-1.624799

1.642245

2.04707

C

-3.576888

0.569558

-1.167324

C

-2.284747

4.812458

0.952729

162

H

-0.91939

6.472881

1.13546

H

2.192541

-3.048389

-3.774005

H

-3.378606

2.951761

0.920835

C

3.886687

-1.464868

-1.183622

H

-3.063052

5.382424

0.445206

H

4.680418

-2.217097

-1.080818

O

-1.162698

-0.980749

1.94694

H

4.301352

-0.631953

-1.763916

C

-0.905487

-1.268754

3.288631

H

3.640285

-1.087585

-0.184796

C

-2.13361

-2.025249

3.815783

C

5.077611

1.732861

-0.299044

H

-1.998236

-2.329665

4.863839

F

5.923251

0.688214

-0.166993

H

-3.017577

-1.376898

3.75885

F

4.988436

1.987393

-1.61639

H

-2.3316

-2.921503

3.216098

F

5.71457

2.780293

0.254912

C

0.326265

-2.171874

3.410026

H

1.20821

-1.659553

3.004197

IonPair-(CF3)ArOPh-240

H

0.533236

-2.46116

4.451238

C

-0.735857

-0.845479

-0.856041

H

0.179641

-3.084031

2.813545

C

-0.690834

-2.117856

-2.838904

C

-0.739869

-0.018534

4.152118

C

-1.735956

-1.029829

-2.982388

H

0.034683

0.657673

3.774008

H

0.195768

-1.908353

-3.455344

H

-1.675806

0.55832

4.144783

H

-1.049986

-3.124048

-3.086633

H

-0.517112

-0.28721

5.196073

H

-1.626007

-0.432571

-3.895055

C

-2.43221

-4.177094

-0.864103

H

-2.767109

-1.420114

-2.955479

H

-2.31789

-3.44435

-1.668036

N

-1.485001

-0.208333

-1.78766

H

-2.201914

-5.171975

-1.272648

N

-0.349217

-2.016502

-1.412352

H

-3.491862

-4.174577

-0.574037

C

-2.362103

0.908502

-1.597377

C

-1.989934

-4.829436

1.469686

C

-3.644114

0.674149

-1.067835

H

-3.03511

-4.623543

1.732302

C

-1.985543

2.167346

-2.091123

H

-1.932625

-5.882631

1.156327

C

-4.565091

1.72197

-1.095031

H

-1.391389

-4.706507

2.379593

C

-2.943169

3.181654

-2.099741

C

-5.173066

-1.379182

-1.320913

C

-4.226959

2.958894

-1.625849

H

-5.04737

-1.416537

-2.41153

H

-5.562036

1.565603

-0.684338

H

-5.360126

-2.40026

-0.963967

H

-2.668213

4.169365

-2.465712

H

-6.077661

-0.79316

-1.111501

H

-4.956846

3.766275

-1.635335

C

-4.143091

-0.730593

0.892948

C

0.460442

-3.027344

-0.805312

H

-3.201943

-0.458803

1.393477

C

1.821615

-3.098145

-1.138928

H

-4.929617

-0.010993

1.160829

C

-0.151012

-3.97315

0.045798

H

-4.442858

-1.718162

1.275266

C

2.573907

-4.160407

-0.632631

C

-0.499312

2.587624

-4.08225

C

0.648656

-5.010591

0.526344

H

-0.819036

1.649769

-4.554715

C

1.99231

-5.111829

0.186942

H

-1.16179

3.383282

-4.450131

H

3.632363

-4.230075

-0.878507

H

0.517893

2.811834

-4.428073

H

0.220648

-5.754366

1.192942

C

-0.047291

3.818625

-1.945212

H

2.588954

-5.933638

0.578431

H

1.006286

3.977226

-2.209037

C

-0.58977

2.449431

-2.605406

H

-0.607978

4.681429

-2.329322

H

0.04683

1.595985

-2.323655

H

-0.137856

3.837566

-0.851474

C

-4.036433

-0.654078

-0.459025

C

3.047842

-2.616264

-3.239109

H

-3.227198

-1.369683

-0.651712

H

3.499952

-1.846221

-3.876931

C

-1.606741

-3.849774

0.461881

H

3.788345

-3.417714

-3.112598

H

-1.729908

-2.816962

0.840691

163

C

2.497271

-2.070162

-2.022138

H

-3.011487

-4.571792

1.925432

H

1.803001

-1.225854

-2.154971

H

-1.967577

-5.845697

1.279483

Ni

0.04572

-0.133257

0.791085

H

-1.332829

-4.682947

2.469818

C

2.634124

0.556382

2.2644

C

-5.30976

-1.224809

-1.079431

C

1.431875

0.768786

1.567673

H

-5.237568

-1.29985

-2.172818

C

1.465376

1.350909

0.283149

H

-5.504901

-2.22892

-0.680663

C

2.696322

1.620055

-0.342351

H

-6.186958

-0.606603

-0.846575

C

3.869527

1.336833

0.329025

C

-4.155295

-0.535912

1.059338

C

3.833487

0.812343

1.640549

H

-3.187919

-0.257856

1.502248

H

2.610022

0.188441

3.288691

H

-4.921927

0.199915

1.340116

H

0.555821

1.811021

-0.125725

H

-4.440176

-1.508617

1.488146

H

2.729184

2.09171

-1.323762

C

-0.576587

2.558393

-4.130286

H

4.775376

0.601692

2.14667

H

-0.960331

1.649595

-4.612321

O

0.818741

2.68239

2.879996

H

-1.201791

3.397606

-4.464613

C

-0.061848

3.355922

2.243328

H

0.442026

2.734027

-4.499188

C

0.127595

4.738647

1.920252

C

-0.000246

3.711582

-1.974501

C

-1.298218

2.792025

1.787659

H

1.058675

3.810499

-2.246178

C

-0.846208

5.486718

1.275356

H

-0.510157

4.615181

-2.334102

H

1.065876

5.19448

2.237421

H

-0.083433

3.712427

-0.879924

C

-2.258454

3.556409

1.145662

C

2.83292

-2.65818

-3.394426

H

-1.474556

1.731703

1.978649

H

3.256184

-1.889774

-4.053612

C

-2.05748

4.913354

0.876983

H

3.580069

-3.457405

-3.297067

H

-0.656292

6.542938

1.070455

H

1.956755

-3.094019

-3.891001

H

-3.189722

3.074901

0.841655

C

3.758111

-1.506687

-1.376225

H

-2.81955

5.49943

0.363016

H

4.551739

-2.262501

-1.305893

O

-1.141863

-0.961048

1.961234

H

4.150528

-0.675751

-1.975748

C

-0.882256

-1.200437

3.314624

H

3.556688

-1.127279

-0.368233

C

-2.113971

-1.930733

3.87078

C

5.201371

1.573305

-0.283894

H

-1.970439

-2.204927

4.925868

F

5.131255

1.881406

-1.590282

H

-2.994427

-1.2791

3.805113

F

5.993602

0.483954

-0.187603

H

-2.322398

-2.843987

3.300486

F

5.883029

2.566914

0.313082

C

0.340749

-2.108523

3.474391

H

1.231928

-1.617142

3.066323

IonPair-(CF3)ArOPh-260

H

0.532818

-2.365408

4.526739

C

-1.215596

0.084251

-0.857381

H

0.193932

-3.03954

2.907917

C

-2.140155

-0.645023

-2.892603

C

-0.707774

0.081052

4.127038

C

-1.931681

0.856834

-2.961508

H

0.084814

0.729846

3.735968

H

-1.410955

-1.186322

-3.514517

H

-1.634701

0.670673

4.082592

H

-3.14536

-0.9734

-3.182494

H

-0.504293

-0.149616

5.183803

H

-1.369325

1.179552

-3.845477

C

-2.577026

-4.107466

-0.693645

H

-2.877939

1.42309

-2.93427

H

-2.482616

-3.38416

-1.508246

N

-1.165392

1.113767

-1.73214

H

-2.42348

-5.113723

-1.110609

N

-1.885729

-0.915704

-1.469753

H

-3.61324

-4.051149

-0.332218

C

-0.871765

2.480605

-1.419378

C

-1.988045

-4.792612

1.597925

C

-1.863153

3.250695

-0.783869

164

C

0.329688

3.04514

-1.872889

H

4.610581

4.388762

1.030623

C

-1.636264

4.619829

-0.646008

H

0.318598

4.291405

1.298338

C

0.507612

4.419325

-1.71238

H

2.406074

5.505196

0.638396

C

-0.470461

5.204001

-1.121145

O

-1.522144

-0.16617

1.939025

H

-2.38418

5.23593

-0.14857

C

-1.477814

-0.671681

3.243287

H

1.438328

4.877372

-2.041587

C

-2.818755

-0.281619

3.880273

H

-0.306491

6.27281

-0.996806

H

-2.899879

-0.664723

4.907398

C

-2.162338

-2.214523

-0.936708

H

-2.90807

0.81185

3.910396

C

-1.314261

-3.281023

-1.267625

H

-3.65774

-0.674516

3.294451

C

-3.328102

-2.397546

-0.163016

C

-1.366224

-2.197967

3.208899

C

-1.678923

-4.565824

-0.857371

H

-0.447955

-2.494082

2.686412

C

-3.647158

-3.701266

0.216068

H

-1.358022

-2.639511

4.216269

C

-2.840618

-4.777128

-0.135755

H

-2.212255

-2.621044

2.64682

H

-1.035499

-5.409139

-1.1042

C

-0.372677

-0.052145

4.095981

H

-4.536491

-3.885109

0.813178

H

0.629496

-0.157997

3.663395

H

-3.115255

-5.783855

0.173562

H

-0.547148

1.029509

4.186028

C

1.412914

2.220887

-2.536214

H

-0.377289

-0.479524

5.110058

H

1.162059

1.157897

-2.391901

C

-4.948339

-0.567034

-0.858112

C

-3.139857

2.642424

-0.243968

H

-4.300257

-0.124967

-1.620495

H

-3.209202

1.61039

-0.610689

H

-5.602521

-1.301895

-1.349709

C

-4.17503

-1.220613

0.289092

H

-5.587266

0.238381

-0.470398

H

-3.467064

-0.497165

0.734378

C

-5.183597

-1.591414

1.371179

C

-0.020573

-3.087357

-2.031305

H

-5.643781

-0.678601

1.769577

H

0.163571

-2.005802

-2.12523

H

-5.99358

-2.220903

0.973544

Ni

-0.134636

-0.246133

0.738237

H

-4.719013

-2.120858

2.210713

C

2.125595

-1.937274

2.017301

C

-4.383558

3.378495

-0.738071

C

1.44195

-0.876933

1.420053

H

-4.395599

3.4733

-1.832173

C

1.95674

-0.291546

0.253205

H

-5.288592

2.83799

-0.431727

C

3.101395

-0.802061

-0.359645

H

-4.453569

4.389744

-0.315857

C

3.745512

-1.888858

0.219607

C

-3.105433

2.560791

1.282183

C

3.260631

-2.448608

1.410406

H

-2.307451

1.886471

1.625861

H

1.776832

-2.355642

2.960268

H

-2.961691

3.556026

1.72622

H

1.569131

0.685845

-0.087198

H

-4.057087

2.154987

1.658637

H

3.526249

-0.320025

-1.24117

C

1.456146

2.494637

-4.040737

H

3.781883

-3.295167

1.85075

H

0.487456

2.310919

-4.524214

O

2.653647

0.816263

2.977255

H

1.72452

3.542126

-4.234596

C

2.590024

1.9335

2.379622

H

2.207132

1.862257

-4.530932

C

3.757941

2.638225

1.924235

C

2.786823

2.467056

-1.914304

C

1.345519

2.590111

2.076342

H

3.528738

1.798687

-2.371794

C

3.685853

3.888829

1.330664

H

3.129321

3.495806

-2.085615

H

4.721123

2.15934

2.106074

H

2.79625

2.31196

-0.827404

C

1.295754

3.83805

1.479059

C

-0.10675

-3.696977

-3.431026

H

0.424909

2.075977

2.35884

H

0.813558

-3.502557

-3.995669

C

2.457703

4.519078

1.100673

H

-0.234584

-4.786208

-3.371124

165

H

-0.954274

-3.302789

-4.006511

C

0.046476

-3.035178

-2.096954

C

1.166563

-3.671291

-1.270378

H

0.18627

-1.945368

-2.166841

H

1.101342

-4.765405

-1.203895

Ni

-0.127936

-0.274329

0.705445

H

2.106824

-3.428301

-1.779275

C

2.233908

-1.917446

1.94556

H

1.219524

-3.269003

-0.251288

C

1.469704

-0.934453

1.321465

C

4.959669

-2.424956

-0.451815

C

1.956937

-0.313936

0.169971

F

4.706532

-2.79261

-1.7289

C

3.15251

-0.709159

-0.422319

F

5.464681

-3.505115

0.161658

C

3.884331

-1.725299

0.184373

F

5.949656

-1.520843

-0.530594

C

3.428058

-2.321597

1.365371

H

1.910474

-2.360912

2.885896

H

1.460008

0.60151

-0.212414

IonPair-(CF3)ArOPh-280 C

-1.28038

0.067286

-0.841404

H

3.545049

-0.197409

-1.300071

C

-2.228466

-0.669675

-2.862914

H

4.025358

-3.104918

1.827438

C

-2.100831

0.842547

-2.904882

O

2.830382

0.932493

2.903574

H

-1.496146

-1.15961

-3.522418

C

2.664417

2.029881

2.298685

H

-3.225684

-1.04365

-3.123803

C

3.764332

2.847869

1.850849

H

-1.578433

1.21462

-3.794283

C

1.364445

2.574546

1.986915

H

-3.073757

1.358543

-2.840266

C

3.580286

4.093975

1.27545

N

-1.316909

1.114902

-1.690294

H

4.767263

2.460295

2.036497

N

-1.907838

-0.958192

-1.456225

C

1.205007

3.827281

1.417718

C

-1.066392

2.488027

-1.370138

H

0.488616

1.984197

2.266623

C

-2.06466

3.211085

-0.693005

C

2.300263

4.617926

1.054207

C

0.098524

3.099645

-1.854245

H

4.457167

4.68136

0.989229

C

-1.885624

4.586566

-0.548262

H

0.191686

4.201656

1.255282

C

0.230655

4.47806

-1.684177

H

2.160898

5.60636

0.615437

C

-0.758468

5.218571

-1.055334

O

-1.466042

-0.303417

1.947321

H

-2.638175

5.169536

-0.019017

C

-1.336658

-0.805052

3.248714

H

1.134317

4.974803

-2.032293

C

-2.662709

-0.468631

3.944602

H

-0.630909

6.291476

-0.924419

H

-2.6765

-0.844276

4.977305

C

-2.108953

-2.278298

-0.940756

H

-2.800337

0.619732

3.969195

C

-1.223723

-3.299548

-1.314816

H

-3.508384

-0.907624

3.402424

C

-3.243139

-2.528668

-0.138944

C

-1.169768

-2.325491

3.210207

C

-1.523771

-4.607869

-0.926435

H

-0.271496

-2.59243

2.640499

C

-3.498951

-3.853219

0.213454

H

-1.091589

-2.761166

4.217063

C

-2.658596

-4.885971

-0.185348

H

-2.030302

-2.780672

2.697274

H

-0.849439

-5.416035

-1.205521

C

-0.220793

-0.133247

4.046822

H

-4.364215

-4.088184

0.827563

H

0.765142

-0.186976

3.568288

H

-2.884026

-5.910604

0.104229

H

-0.444118

0.93783

4.150806

C

1.197927

2.317237

-2.53966

H

-0.15249

-0.562252

5.057704

H

0.966099

1.245441

-2.430458

C

-4.964974

-0.752493

-0.725036

C

-3.287419

2.539485

-0.106885

H

-4.366636

-0.282218

-1.510461

H

-3.338271

1.517308

-0.503495

H

-5.620271

-1.499065

-1.197184

C

-4.12006

-1.399844

0.3742

H

-5.607549

0.028512

-0.295487

H

-3.425985

-0.658195

0.810911

C

-5.067719

-1.836293

1.486156

166

H

-5.549855

-0.952703

1.922448

C

2.289135

-0.281662

-2.376308

H

-5.865595

-2.492123

1.107048

C

3.092958

2.319432

-1.753076

H

-4.547671

-2.362475

2.294908

C

3.628745

0.096594

-2.465877

C

-4.58345

3.240104

-0.5071

C

4.033108

1.387374

-2.162738

H

-4.661018

3.363637

-1.595535

H

3.411318

3.329257

-1.493548

H

-5.448707

2.656548

-0.166744

H

4.373437

-0.642553

-2.757432

H

-4.666902

4.235696

-0.051572

H

5.087735

1.649122

-2.204607

C

-3.163032

2.414959

1.411847

C

-3.331318

0.272492

-0.58313

H

-2.316744

1.771299

1.693106

C

-4.228644

-0.811488

-0.575078

H

-3.038438

3.403642

1.875683

C

-3.642571

1.474253

0.09623

H

-4.073077

1.955619

1.827209

C

-5.442087

-0.672273

0.104567

C

1.24266

2.633106

-4.035148

C

-4.861107

1.552916

0.769211

H

0.280661

2.436278

-4.527501

C

-5.759143

0.495121

0.773992

H

1.485582

3.691353

-4.201278

H

-6.145204

-1.503052

0.112013

H

2.012261

2.033278

-4.537267

H

-5.118264

2.462424

1.305339

C

2.560123

2.569638

-1.894084

H

-6.705771

0.584577

1.303977

H

3.315313

1.912727

-2.346491

C

1.901005

-1.698353

-2.740319

H

2.894716

3.603207

-2.049158

H

0.886964

-1.871572

-2.3528

H

2.54956

2.404393

-0.808004

C

0.766271

3.061653

-1.212515

C

-0.041412

-3.608209

-3.512096

H

-0.241144

2.631971

-1.231343

H

0.860953

-3.36329

-4.086048

C

-2.710789

2.670268

0.076419

H

-0.127789

-4.702759

-3.482689

H

-1.70518

2.299256

0.344428

H

-0.91258

-3.229296

-4.062181

C

-3.960062

-2.108288

-1.310893

C

1.26907

-3.594172

-1.37273

H

-2.873636

-2.184774

-1.472432

H

1.251631

-4.691817

-1.34709

Ni

-0.309843

-0.401944

0.834404

H

2.192888

-3.29323

-1.880194

C

-0.721725

-2.751501

2.50036

H

1.317776

-3.229521

-0.339467

C

0.194575

-1.96091

1.74722

C

5.114482

-2.225948

-0.485699

C

0.329984

-2.193929

0.330597

F

4.824081

-3.110819

-1.468993

C

-0.442329

-3.245833

-0.260464

F

5.944875

-2.863475

0.351977

C

-1.357093

-3.945037

0.476955

F

5.817612

-1.247819

-1.074492

C

-1.519057

-3.665281

1.866622

H

-0.773406

-2.608823

3.579056

H

1.266494

-1.914554

-0.155748

IonPair-PhOAr(OMe)-180 C

-0.855914

0.202218

-0.884723

H

-0.254845

-3.523495

-1.30185

C

-2.190583

0.181419

-2.83436

H

-1.940103

-4.743938

0.020979

C

-0.791763

0.627892

-3.212216

H

-2.267925

-4.216526

2.436658

H

-2.381585

-0.838988

-3.199167

O

1.741874

-2.052052

2.662403

H

-2.986467

0.837158

-3.211915

C

2.759823

-1.468828

2.037657

H

-0.382397

0.069662

-4.063423

C

3.905403

-2.235446

1.75417

H

-0.733899

1.703639

-3.455286

C

2.76063

-0.108505

1.659857

N

-0.048309

0.345964

-1.981339

C

5.024838

-1.667733

1.151971

N

-2.134997

0.207147

-1.366386

H

3.889775

-3.287299

2.034101

C

1.344572

0.677346

-1.962327

C

3.877953

0.448663

1.055801

C

1.741248

1.989931

-1.643947

H

1.864676

0.491409

1.838183

167

C

5.005779

-0.325962

0.792823

H

-4.45994

-1.257213

-3.280497

H

5.913551

-2.259805

0.933529

C

-4.380331

-3.336875

-0.508425

H

3.873937

1.496431

0.754149

H

-5.472048

-3.403843

-0.409852

O

-0.309585

1.189945

1.93761

H

-4.049026

-4.248736

-1.021281

C

-0.659524

1.247557

3.274587

H

-3.936734

-3.331088

0.492337

C

-0.642633

2.724188

3.698051

O

6.108239

0.235879

0.161088

H

-0.936617

2.862441

4.749821

C

6.98058

0.856235

1.066443

H

0.371311

3.126955

3.565924

H

7.378128

0.139457

1.804784

H

-1.318361

3.311457

3.065433

H

7.816672

1.276888

0.49575

C

-2.067742

0.674273

3.48367

H

6.484935

1.669526

1.62175

H

-2.080987

-0.379438

3.172508

H

-2.406715

0.741974

4.529464

H

-2.785561

1.20868

2.84546

C

-0.876946

0.395239

-0.854362

C

0.325514

0.507405

4.189588

C

-2.197115

0.850895

-2.75554

H

0.434235

-0.540841

3.896077

C

-0.795945

1.372486

-3.003924

H

1.321544

0.965732

4.110373

H

-2.392205

-0.057706

-3.344875

H

0.012111

0.558304

5.243949

H

-2.99207

1.575719

-2.972089

C

-2.717522

3.331646

-1.3043

H

-0.374882

1.040014

-3.960336

H

-2.384758

2.662527

-2.103914

H

-0.740026

2.474545

-2.973097

H

-3.735124

3.668443

-1.551672

N

-0.059238

0.799073

-1.870597

H

-2.063959

4.214808

-1.313165

N

-2.14632

0.531857

-1.321342

C

-3.065032

3.744337

1.098701

C

1.319544

1.167174

-1.735964

H

-2.262548

4.492189

1.128074

C

1.64209

2.403245

-1.145896

H

-3.994586

4.271601

0.835718

C

2.314271

0.345825

-2.296432

H

-3.172425

3.337245

2.109964

C

2.979996

2.80054

-1.136246

C

0.787529

4.244665

-2.181277

C

3.638031

0.782364

-2.250048

H

0.582722

3.932423

-3.214445

C

3.972623

2.002315

-1.68213

H

0.032671

4.98898

-1.894644

H

3.246802

3.748015

-0.667893

H

1.761754

4.751809

-2.175944

H

4.426679

0.143368

-2.644064

C

1.021004

3.512074

0.224525

H

5.016561

2.302078

-1.624939

H

0.851626

2.684316

0.931735

C

-3.361215

0.318173

-0.596384

H

2.039953

3.909118

0.342703

C

-4.114293

-0.84092

-0.84025

H

0.317901

4.316546

0.489891

C

-3.829184

1.327899

0.274885

C

1.866652

-1.880612

-4.259203

C

-5.372732

-0.957688

-0.24393

H

1.173117

-1.1824

-4.744954

C

-5.088639

1.15722

0.849109

H

2.862381

-1.705249

-4.689787

C

-5.862305

0.03453

0.585652

H

1.562148

-2.901898

-4.5234

H

-5.970087

-1.848488

-0.431364

C

2.840125

-2.73585

-2.1215

H

-5.476581

1.91269

1.526922

H

2.4105

-3.741222

-2.21887

H

-6.844117

-0.069563

1.044176

H

3.812352

-2.747007

-2.632922

C

1.989208

-0.972462

-2.964929

H

3.031683

-2.546762

-1.056845

H

0.979047

-1.26535

-2.643088

C

-4.69516

-2.125907

-2.655534

C

0.603727

3.318358

-0.535419

H

-4.452577

-3.033403

-3.224266

H

-0.383221

2.865145

-0.685228

H

-5.781151

-2.117452

-2.486998

C

-2.998064

2.555947

0.59555

IonPair-PhOAr(OMe)-200

168

H

-1.987583

2.191529

0.86015

C

-3.513795

3.337468

1.799347

C

-3.619937

-1.964701

-1.725553

H

-2.791163

4.120936

2.059794

H

-2.540313

-1.822073

-1.890611

H

-4.472056

3.834094

1.584811

Ni

-0.352603

-0.589274

0.715834

H

-3.644034

2.701226

2.682098

C

-0.591835

-3.321147

1.864974

C

0.59577

4.684584

-1.221085

C

0.167651

-2.250293

1.326431

H

0.461135

4.599178

-2.308004

C

0.486404

-2.238535

-0.066773

H

-0.217446

5.306906

-0.82451

C

0.008196

-3.303128

-0.889541

H

1.534976

5.226595

-1.046919

C

-0.771513

-4.296434

-0.357981

C

0.792386

3.452386

0.974194

C

-1.084913

-4.290175

1.029309

H

0.643248

2.481077

1.47104

H

-0.770889

-3.357976

2.938846

H

1.787802

3.852195

1.216144

H

1.376795

-1.689631

-0.390154

H

0.042785

4.148117

1.381099

H

0.328624

-3.360382

-1.932659

C

1.971888

-0.815447

-4.486935

H

-1.130587

-5.112996

-0.983557

H

1.248803

-0.058824

-4.817234

H

-1.722635

-5.077719

1.432972

H

2.960585

-0.505018

-4.85232

O

1.846865

-2.409272

2.401124

H

1.716091

-1.765271

-4.97467

C

2.823449

-1.736616

1.854934

C

2.963373

-2.084241

-2.574556

C

3.971183

-2.412898

1.371318

H

2.588326

-3.054731

-2.925255

C

2.80338

-0.322908

1.708198

H

3.948349

-1.934288

-3.036828

C

5.060301

-1.725413

0.846142

H

3.114799

-2.147268

-1.489175

H

3.980379

-3.498861

1.453157

C

-4.34778

-1.963406

-3.072414

C

3.894979

0.354392

1.187428

H

-3.940097

-2.734944

-3.738254

H

1.904882

0.219429

2.009639

H

-5.416133

-2.177979

-2.929648

C

5.023143

-0.33932

0.752265

H

-4.279052

-0.996271

-3.585792

H

5.945153

-2.253233

0.488161

C

-3.78721

-3.320717

-1.04883

H

3.877288

1.440522

1.092549

H

-4.846309

-3.573328

-0.904872

O

-0.517053

0.770103

2.04639

H

-3.340482

-4.109073

-1.666603

C

-0.89762

0.537408

3.361037

H

-3.28327

-3.334212

-0.075855

C

-1.00189

1.904169

4.052372

O

6.102877

0.348253

0.204824

H

-1.326703

1.815095

5.100011

C

7.00727

0.780902

1.183506

H

-0.018263

2.393158

4.034483

H

7.426657

-0.06554

1.753508

H

-1.707496

2.552805

3.5209

H

7.82644

1.307989

0.679293

C

-2.263868

-0.160245

3.404129

H

6.534464

1.467451

1.905541

H

-2.191675

-1.131167

2.893857

H

-2.625095

-0.325013

4.431239

IonPair-PhOAr(OMe)-210

H

-3.008803

0.440816

2.862298

C

-0.883953

0.446992

-0.845911

C

0.120082

-0.290524

4.151807

C

-2.190175

0.955992

-2.73935

H

0.333234

-1.247122

3.66562

C

-0.789157

1.492737

-2.959102

H

1.07528

0.250552

4.207922

H

-2.375943

0.065297

-3.358199

H

-0.22807

-0.470334

5.18088

H

-2.98724

1.683255

-2.938335

C

-2.941254

3.52225

-0.589334

H

-0.356667

1.18999

-3.920184

H

-2.499848

3.079428

-1.486887

H

-0.739597

2.593517

-2.896096

H

-3.954709

3.864634

-0.845768

N

-0.05885

0.891498

-1.835395

H

-2.344366

4.408261

-0.331845

N

-2.148773

0.590127

-1.316241

169

C

1.3156

1.265944

-1.671729

C

3.902446

0.325733

1.199768

C

1.618603

2.483783

-1.035104

H

1.913609

0.148172

2.009278

C

2.323242

0.474379

-2.251085

C

5.040682

-0.341355

0.749186

C

2.951148

2.896441

-1.002906

H

5.986708

-2.237343

0.442187

C

3.641152

0.924827

-2.180295

H

3.869166

1.413735

1.128877

C

3.956611

2.129092

-1.570036

O

-0.606602

0.685007

2.043659

H

3.204578

3.829312

-0.49932

C

-0.967409

0.385959

3.352757

H

4.441117

0.308658

-2.587024

C

-1.134107

1.72424

4.085206

H

4.996892

2.437546

-1.494432

H

-1.449451

1.586297

5.130246

C

-3.364893

0.328738

-0.608939

H

-0.176153

2.261646

4.079897

C

-4.081096

-0.846953

-0.883219

H

-1.873477

2.352849

3.575828

C

-3.865408

1.305058

0.281868

C

-2.298253

-0.376359

3.37816

C

-5.340675

-1.010554

-0.300932

H

-2.183731

-1.327161

2.839502

C

-5.125625

1.088607

0.839045

H

-2.644275

-0.588928

4.401551

C

-5.865702

-0.048705

0.542762

H

-3.074468

0.204752

2.858425

H

-5.910316

-1.914781

-0.509583

C

0.09826

-0.414049

4.10598

H

-5.539079

1.818045

1.530444

H

0.358496

-1.342838

3.588044

H

-6.84866

-0.189167

0.988971

H

1.024214

0.175133

4.169812

C

2.020251

-0.827477

-2.961083

H

-0.228638

-0.643046

5.132167

H

1.010258

-1.142317

-2.659176

C

-2.983557

3.538109

-0.502896

C

0.564499

3.356353

-0.389987

H

-2.510529

3.127857

-1.399337

H

-0.417337

2.908483

-0.58388

H

-3.993106

3.876704

-0.778798

C

-3.061832

2.537494

0.651985

H

-2.404648

4.422618

-0.202226

H

-2.05447

2.17572

0.931923

C

-3.618201

3.282195

1.861084

C

-3.541737

-1.942025

-1.778606

H

-2.907965

4.061184

2.165816

H

-2.46406

-1.768225

-1.924308

H

-4.572187

3.779668

1.629927

Ni

-0.377054

-0.612054

0.684592

H

-3.774713

2.62323

2.722186

C

-0.575701

-3.415204

1.716193

C

0.555516

4.761781

-0.990276

C

0.127692

-2.292635

1.218045

H

0.436836

4.74083

-2.082153

C

0.489611

-2.240513

-0.158958

H

-0.269795

5.351037

-0.569026

C

0.090417

-3.304393

-1.018045

H

1.485968

5.301887

-0.769811

C

-0.642134

-4.355719

-0.526715

C

0.727535

3.396725

1.128539

C

-0.983817

-4.399603

0.850081

H

0.583999

2.394992

1.564259

H

-0.784645

-3.480955

2.783239

H

1.713048

3.794207

1.410916

H

1.339066

-1.619058

-0.463931

H

-0.039583

4.054937

1.565407

H

0.437539

-3.316997

-2.053917

C

2.016211

-0.627198

-4.478043

H

-0.938429

-5.176503

-1.179109

H

1.287442

0.130138

-4.794415

H

-1.579684

-5.23357

1.223136

H

3.00477

-0.295204

-4.824146

O

1.887697

-2.486717

2.347077

H

1.776685

-1.565676

-4.995136

C

2.851913

-1.798306

1.82129

C

3.004496

-1.937416

-2.590532

C

4.015066

-2.444158

1.318648

H

2.644862

-2.903133

-2.969605

C

2.81974

-0.377801

1.702422

H

3.99134

-1.76296

-3.040004

C

5.094249

-1.729486

0.811054

H

3.148254

-2.026532

-1.505801

H

4.042517

-3.531583

1.3766

C

-4.246561

-1.941964

-3.137372

170

H

-3.814718

-2.702069

-3.801036

H

-0.416982

2.942082

-0.517874

H

-5.313517

-2.174957

-3.014393

C

-3.154017

2.486522

0.651823

H

-4.184451

-0.970503

-3.643487

H

-2.133318

2.166642

0.935869

C

-3.681534

-3.312775

-1.124757

C

-3.435366

-1.959021

-1.870558

H

-4.734459

-3.612958

-1.03646

H

-2.362597

-1.742568

-1.996466

H

-3.167293

-4.072909

-1.724811

Ni

-0.403752

-0.586758

0.69236

H

-3.228086

-3.317814

-0.127165

C

-0.608888

-3.408346

1.726742

O

6.111629

0.375313

0.218176

C

0.064466

-2.268877

1.237264

C

7.006014

0.802212

1.207825

C

0.503188

-2.235774

-0.112435

H

7.437991

-0.048567

1.761962

C

0.19943

-3.327462

-0.969188

H

7.818202

1.353082

0.717307

C

-0.505233

-4.406057

-0.489759

H

6.520337

1.465822

1.94284

C

-0.914925

-4.436951

0.865629

H

-0.878805

-3.458824

2.780926

H

1.328964

-1.568611

-0.389327

IonPair-PhOAr(OMe)-220 C

-0.884334

0.479406

-0.847025

H

0.600074

-3.341975

-1.985166

C

-2.172442

0.99976

-2.74827

H

-0.727815

-5.25328

-1.137523

C

-0.777325

1.561294

-2.93807

H

-1.485405

-5.292642

1.228894

H

-2.334464

0.117392

-3.385454

O

1.896775

-2.467874

2.438531

H

-2.978287

1.717571

-2.944975

C

2.850389

-1.804539

1.882064

H

-0.32565

1.28551

-3.89827

C

4.001552

-2.462446

1.355719

H

-0.744312

2.660848

-2.850302

C

2.826784

-0.382761

1.732087

N

-0.053545

0.947704

-1.816474

C

5.070238

-1.7615

0.809947

N

-2.143853

0.609366

-1.331496

H

4.02737

-3.549166

1.430556

C

1.319974

1.319191

-1.644334

C

3.899935

0.306792

1.191912

C

1.619417

2.533494

-1.000839

H

1.930258

0.152578

2.050548

C

2.327455

0.529452

-2.226144

C

5.024719

-0.37337

0.726117

C

2.950437

2.95202

-0.974188

H

5.950537

-2.280605

0.426772

C

3.643372

0.985468

-2.159431

H

3.86942

1.39366

1.102834

C

3.955628

2.19129

-1.550488

O

-0.667578

0.716008

2.026551

H

3.203581

3.882267

-0.46581

C

-1.02015

0.422963

3.341585

H

4.445876

0.372886

-2.565923

C

-1.185327

1.76736

4.063868

H

4.994895

2.504405

-1.480751

H

-1.513157

1.635028

5.105652

C

-3.359359

0.29006

-0.6486

H

-0.224153

2.298547

4.06892

C

-4.025856

-0.906956

-0.955908

H

-1.914878

2.399218

3.544141

C

-3.90387

1.227467

0.256188

C

-2.350369

-0.338841

3.37751

C

-5.282943

-1.132045

-0.389564

H

-2.244067

-1.28377

2.826783

C

-5.15815

0.948011

0.799434

H

-2.680669

-0.562046

4.403588

C

-5.850252

-0.210622

0.472318

H

-3.134355

0.248457

2.876819

H

-5.816034

-2.05231

-0.622972

C

0.050616

-0.368351

4.094483

H

-5.60411

1.644819

1.504025

H

0.31444

-1.301033

3.584902

H

-6.82975

-0.399279

0.908135

H

0.975327

0.223629

4.149494

C

2.028776

-0.777038

-2.931064

H

-0.271532

-0.588126

5.124101

H

1.019394

-1.096907

-2.631075

C

-3.103556

3.504984

-0.48936

C

0.567496

3.389659

-0.328958

H

-2.566309

3.140586

-1.36972

171

H

-4.122596

3.777061

-0.801868

N

0.012126

0.835846

-1.867976

H

-2.601938

4.42368

-0.155912

N

-2.09741

0.684833

-1.379142

C

-3.757297

3.185637

1.864972

C

1.3994

1.128263

-1.657237

H

-3.095759

4.00019

2.184502

C

1.747423

2.319591

-0.996121

H

-4.735992

3.632243

1.633595

C

2.373603

0.279462

-2.211426

H

-3.880017

2.506169

2.716022

C

3.098979

2.661827

-0.936686

C

0.548151

4.807624

-0.898749

C

3.71068

0.658586

-2.108243

H

0.40775

4.810307

-1.988226

C

4.071458

1.847786

-1.494115

H

-0.266

5.389752

-0.447864

H

3.39369

3.576338

-0.420744

H

1.483788

5.341901

-0.686097

H

4.489238

0.005422

-2.498335

C

0.758633

3.394678

1.187181

H

5.123469

2.112923

-1.419183

H

0.590665

2.388111

1.602583

C

-3.339162

0.420465

-0.723206

H

1.763234

3.75129

1.456066

C

-4.006891

-0.78434

-0.984043

H

0.027595

4.070689

1.656143

C

-3.899549

1.41861

0.101365

C

2.03029

-0.584123

-4.44892

C

-5.288967

-0.958442

-0.456968

H

1.302734

0.171858

-4.771527

C

-5.184625

1.197626

0.596569

H

3.019982

-0.254363

-4.79378

C

-5.880596

0.029245

0.310808

H

1.791834

-1.524822

-4.962308

H

-5.824533

-1.887654

-0.647835

C

3.014414

-1.880973

-2.548528

H

-5.649152

1.943449

1.236266

H

2.69039

-2.840478

-2.972946

H

-6.882007

-0.11669

0.711836

H

4.01806

-1.676364

-2.944149

C

2.009553

-0.992838

-2.947376

H

3.109214

-2.000489

-1.461363

H

0.986429

-1.26765

-2.648967

C

-4.123875

-1.950432

-3.237757

C

0.725579

3.23821

-0.359125

H

-3.654757

-2.674914

-3.915773

H

-0.27668

2.835653

-0.55635

H

-5.181553

-2.229858

-3.133

C

-3.117087

2.660045

0.4879

H

-4.097245

-0.964272

-3.717432

H

-2.123487

2.300122

0.816532

C

-3.533281

-3.351647

-1.256098

C

-3.376026

-1.902954

-1.784535

H

-4.574015

-3.700363

-1.211402

H

-2.325076

-1.637793

-1.97661

H

-2.966676

-4.071628

-1.858463

Ni

-0.433017

-0.632583

0.655755

H

-3.114214

-3.365559

-0.243915

C

-0.672365

-3.404271

1.865519

O

6.087967

0.327979

0.157385

C

-0.024392

-2.294981

1.29169

C

7.00983

0.76076

1.118215

C

0.498724

-2.38626

-0.019139

H

7.448024

-0.085684

1.674353

C

0.292739

-3.569218

-0.769659

H

7.815099

1.297697

0.600901

C

-0.39434

-4.627167

-0.215393

H

6.548162

1.439149

1.855523

C

-0.876604

-4.538697

1.108679

H

-1.006773

-3.356887

2.9015

H

1.293993

-1.69538

-0.335123

IonPair-PhOAr(OMe)-230 C

-0.855377

0.444608

-0.898483

H

0.751012

-3.672919

-1.754719

C

-2.096206

1.052422

-2.801777

H

-0.540959

-5.545647

-0.782531

C

-0.659691

1.497733

-2.99583

H

-1.42168

-5.381183

1.535631

H

-2.335829

0.172208

-3.41968

O

1.889024

-2.391121

2.564325

H

-2.840721

1.829962

-3.010573

C

2.81225

-1.711336

1.989182

H

-0.232567

1.180821

-3.953976

C

3.872163

-2.333904

1.260012

H

-0.539881

2.591489

-2.91398

C

2.86034

-0.282749

2.015887

172

C

4.944328

-1.614091

0.745912

H

3.051816

-2.287123

-1.519264

H

3.842082

-3.420683

1.17439

C

-4.089172

-2.107395

-3.120993

C

3.931403

0.431086

1.499922

H

-3.594588

-2.892106

-3.707211

H

2.022795

0.244019

2.473742

H

-5.130576

-2.419235

-2.962016

C

4.996063

-0.230272

0.88436

H

-4.113442

-1.191587

-3.72557

H

5.767482

-2.11327

0.232644

C

-3.360614

-3.200057

-0.982383

H

3.927374

1.51876

1.572429

H

-4.377447

-3.575795

-0.804469

O

-0.750826

0.695785

1.938832

H

-2.80425

-3.977011

-1.519822

C

-1.180608

0.422972

3.236627

H

-2.868759

-3.055232

-0.012878

C

-1.38687

1.781411

3.921135

O

6.103433

0.421387

0.349657

H

-1.733501

1.665128

4.958683

C

6.490672

1.589659

1.006539

H

-0.434844

2.328491

3.933815

H

6.4968

1.459963

2.100707

H

-2.117064

2.389248

3.3756

H

7.503971

1.838387

0.667854

C

-2.514754

-0.334093

3.207554

H

5.836315

2.449464

0.776138

H

-2.380659

-1.297506

2.696379

H

-2.912106

-0.523043

4.216586

H

-3.26311

0.240387

2.63984

C

0.84466

0.655121

0.793276

C

-0.154121

-0.347139

4.070908

C

2.078803

1.47058

2.623725

H

0.222583

-1.239777

3.559241

C

0.677136

2.050053

2.684948

H

0.724415

0.28823

4.255283

H

2.232277

0.699021

3.393951

H

-0.572104

-0.626607

5.050428

H

2.878061

2.215198

2.722221

C

-2.961724

3.648556

-0.669345

H

0.185721

1.902262

3.654123

H

-2.387363

3.245393

-1.507993

H

0.649392

3.127651

2.450842

H

-3.948155

3.955739

-1.046913

N

-0.010448

1.292277

1.629206

H

-2.442091

4.552555

-0.323358

N

2.087597

0.857515

1.288272

C

-3.743121

3.415035

1.655602

C

-1.358577

1.669646

1.324143

H

-3.051464

4.192242

2.003504

C

-1.574823

2.774439

0.481149

H

-4.677216

3.915324

1.359031

C

-2.418343

1.016273

1.973041

H

-3.960418

2.758791

2.505963

C

-2.886253

3.224697

0.318229

C

0.786627

4.642254

-0.960314

C

-3.709851

1.500091

1.772359

H

0.661442

4.627705

-2.051754

C

-3.944454

2.599

0.960234

H

-0.002351

5.276063

-0.534901

H

-3.081095

4.070673

-0.340326

H

1.746539

5.130998

-0.746463

H

-4.552568

0.99155

2.23522

C

0.88197

3.272866

1.16031

H

-4.966907

2.933455

0.794515

H

0.682972

2.280303

1.592134

C

3.313003

0.362721

0.743498

H

1.885729

3.617375

1.447384

C

3.850042

-0.832433

1.241678

H

0.148594

3.969784

1.594321

C

3.986613

1.136316

-0.225519

C

2.019834

-0.760502

-4.459874

C

5.112564

-1.227988

0.792605

H

1.339948

0.045561

-4.762566

C

5.247657

0.701294

-0.632442

H

3.028107

-0.480124

-4.794676

C

5.812006

-0.462139

-0.123364

H

1.727608

-1.671473

-4.998393

H

5.546396

-2.155212

1.164301

C

2.939998

-2.153981

-2.602696

H

5.798451

1.267698

-1.378743

H

2.555321

-3.088018

-3.03326

H

6.796382

-0.779975

-0.462243

H

3.943985

-2.000504

-3.020653

C

-2.192228

-0.167766

2.889847

IonPair-PhOAr(OMe)-240

173

H

-1.170804

-0.538998

2.711132

C

3.254136

3.545763

0.119977

C

-0.449538

3.476821

-0.248418

H

2.59949

3.354361

0.975308

H

0.503006

3.062424

0.106117

H

4.250986

3.808764

0.503055

C

3.345315

2.363681

-0.847956

H

2.854905

4.427028

-0.400908

H

2.330843

2.049033

-1.153289

C

4.071574

2.845806

-2.099245

C

3.10914

-1.705163

2.231872

H

3.47754

3.626615

-2.589928

H

2.078619

-1.326993

2.319117

H

5.051089

3.28406

-1.855916

Ni

0.446355

-0.701008

-0.546987

H

4.227007

2.042102

-2.827823

C

0.629809

-3.681928

-1.248766

C

-0.429089

4.976488

0.042637

C

0.053303

-2.455486

-0.88574

H

-0.409823

5.18615

1.120644

C

-0.573945

-2.325083

0.367912

H

0.457677

5.438451

-0.411166

C

-0.574011

-3.405248

1.274867

H

-1.309209

5.482068

-0.376717

C

0.028716

-4.595697

0.920071

C

-0.509082

3.198051

-1.749346

C

0.631782

-4.727815

-0.34537

H

-0.351083

2.128995

-1.952888

H

1.059068

-3.806992

-2.242411

H

-1.471507

3.518156

-2.173159

H

-1.289573

-1.505176

0.535013

H

0.289389

3.750869

-2.267645

H

-1.122209

-3.325296

2.214841

C

-2.292212

0.26566

4.353865

H

0.014488

-5.443575

1.603473

H

-1.58928

1.074625

4.594096

H

1.108815

-5.670762

-0.613947

H

-3.303025

0.634489

4.57597

O

-1.90531

-2.818183

-2.224504

H

-2.086353

-0.576138

5.027525

C

-2.831231

-2.0882

-1.74051

C

-3.164191

-1.313238

2.612954

C

-3.984063

-2.638428

-1.089723

H

-2.917609

-2.175003

3.247859

C

-2.785715

-0.653044

-1.771085

H

-4.200238

-1.031223

2.842206

C

-5.019453

-1.844767

-0.611779

H

-3.144796

-1.638131

1.564274

H

-4.038115

-3.724911

-1.016851

C

3.773309

-1.664914

3.609168

C

-3.819597

0.128118

-1.285013

H

3.198279

-2.254827

4.334051

H

-1.895047

-0.185082

-2.193589

H

4.784966

-2.090981

3.563283

C

-4.946633

-0.457522

-0.705132

H

3.869827

-0.642847

3.997973

H

-5.897832

-2.28788

-0.138825

C

3.008905

-3.142335

1.731848

H

-3.746539

1.215183

-1.337337

H

3.998276

-3.615297

1.668805

O

0.886599

0.337396

-2.023623

H

2.395635

-3.742381

2.414459

C

1.295432

-0.182209

-3.252553

H

2.538773

-3.183936

0.741579

C

1.583029

1.028558

-4.150939

O

-5.981357

0.323684

-0.182469

H

1.948018

0.719478

-5.141181

C

-6.744669

0.946413

-1.174953

H

0.661088

1.608886

-4.287615

H

-7.187839

0.212226

-1.869341

H

2.32979

1.686546

-3.690967

H

-7.552841

1.50287

-0.681861

C

2.581917

-0.99808

-3.082861

H

-6.149861

1.654868

-1.776519

H

2.39825

-1.845687

-2.409566

H

2.962297

-1.384624

-4.04042

H

3.362696

-0.376062

-2.619706

C

-0.804887

-0.752093

0.760183

C

0.216804

-1.015744

-3.944256

C

-1.984095

-1.667895

2.580895

H

-0.166617

-1.826417

-3.314321

C

-0.588613

-2.2652

2.551475

H

-0.648714

-0.37701

-4.17202

H

-2.104966

-0.95273

3.409443

H

0.588348

-1.43002

-4.894239

H

-2.788877

-2.409653

2.651106

IonPair-PhOAr(OMe)-260

174

H

-0.056181

-2.179864

3.506415

C

4.001051

2.771292

-1.081266

H

-0.580784

-3.32663

2.251772

C

2.708459

0.82368

-1.706742

N

0.069725

-1.454503

1.515807

C

5.001908

1.944449

-0.593025

N

-2.029602

-0.959314

1.293656

H

4.101373

3.855926

-1.029999

C

1.399996

-1.840019

1.15025

C

3.714975

0.009743

-1.214416

C

1.568749

-2.869628

0.206961

H

1.800385

0.378875

-2.120693

C

2.487254

-1.278333

1.838017

C

4.868306

0.55816

-0.652055

C

2.859631

-3.359127

0.002078

H

5.902883

2.359014

-0.135574

C

3.757065

-1.799125

1.594715

H

3.602914

-1.074591

-1.25259

C

3.941757

-2.840474

0.698451

O

-1.061475

-0.183323

-1.997377

H

3.018901

-4.1494

-0.730695

C

-1.458783

0.437291

-3.185953

H

4.626195

-1.354155

2.07392

C

-1.776459

-0.700373

-4.166394

H

4.944933

-3.220575

0.51402

H

-2.133634

-0.309611

-5.129887

C

-3.267618

-0.415047

0.829201

H

-0.870157

-1.292386

-4.347875

C

-3.77047

0.744596

1.435314

H

-2.541696

-1.369844

-3.756622

C

-3.981074

-1.103879

-0.174215

C

-2.727259

1.2621

-2.950329

C

-5.046523

1.180967

1.070259

H

-2.530157

2.044993

-2.207217

C

-5.25176

-0.628314

-0.497558

H

-3.095259

1.735349

-3.872825

C

-5.787299

0.492962

0.125471

H

-3.522021

0.617719

-2.544543

H

-5.45736

2.079127

1.529456

C

-0.357974

1.285122

-3.818704

H

-5.833304

-1.131233

-1.265798

H

0.0431

2.051077

-3.145002

H

-6.78195

0.84059

-0.147592

H

0.494857

0.640519

-4.075969

C

2.319581

-0.139572

2.822005

H

-0.712943

1.761081

-4.745453

H

1.282103

0.223965

2.74359

C

-3.243797

-3.531707

-0.044096

C

0.41693

-3.433636

-0.597648

H

-2.536556

-3.41246

0.7813

H

-0.520426

-3.037338

-0.185585

H

-4.220744

-3.809253

0.37825

C

-3.372413

-2.281243

-0.917187

H

-2.89202

-4.377712

-0.650014

H

-2.372485

-1.942935

-1.252778

C

-4.162229

-2.670844

-2.161778

C

-2.973827

1.546089

2.442384

H

-3.59158

-3.407252

-2.74121

H

-1.955397

1.130713

2.483549

H

-5.126173

-3.133008

-1.900991

Ni

-0.489033

0.715015

-0.492101

H

-4.359085

-1.814511

-2.816804

C

-0.719385

3.761441

-1.043477

C

0.343541

-4.956421

-0.508502

C

-0.190055

2.509014

-0.726204

H

0.292591

-5.304218

0.532209

C

0.540054

2.346153

0.456952

H

-0.546215

-5.323976

-1.035811

C

0.695681

3.408782

1.359611

H

1.214389

-5.434535

-0.976173

C

0.137316

4.639047

1.053101

C

0.482203

-2.962425

-2.050955

C

-0.567143

4.809184

-0.147983

H

0.381025

-1.869067

-2.121243

H

-1.234662

3.91788

-1.990579

H

1.420293

-3.281986

-2.526644

H

1.166466

1.446775

0.592866

H

-0.353944

-3.398639

-2.619314

H

1.315215

3.285869

2.248303

C

2.545256

-0.623579

4.255288

H

0.269994

5.48325

1.727835

H

1.888211

-1.463938

4.516263

H

-1.001197

5.781913

-0.379702

H

3.580684

-0.96473

4.389582

O

1.906916

3.017085

-2.17692

H

2.366464

0.186301

4.974156

C

2.807207

2.262001

-1.702976

C

3.249689

1.029884

2.503223

175

H

3.071056

1.853259

3.208214

H

-6.737151

1.099977

0.003144

H

4.306557

0.746438

2.592487

C

2.299911

-0.387619

2.787496

H

3.112762

1.407392

1.482322

H

1.263281

-0.015359

2.74427

C

-3.594624

1.46391

3.837219

C

0.293552

-3.483404

-0.746784

H

-2.980955

2.007113

4.566809

H

-0.624838

-3.107159

-0.278063

H

-4.595561

1.916345

3.845005

C

-3.49171

-2.136746

-0.981552

H

-3.70386

0.428066

4.184043

H

-2.485145

-1.816815

-1.314593

C

-2.83689

3.000342

2.000989

C

-2.854327

1.498681

2.547831

H

-3.808109

3.513357

2.003963

H

-1.858688

1.028778

2.554779

H

-2.171657

3.544976

2.681485

Ni

-0.501934

0.705516

-0.461734

H

-2.410291

3.069025

0.992206

C

-0.679753

3.783422

-0.92768

O

5.867266

-0.257992

-0.107107

C

-0.209068

2.507763

-0.627679

C

6.657793

-0.863981

-1.087984

C

0.585915

2.309399

0.50211

H

7.436223

-1.453228

-0.583907

C

0.86671

3.362026

1.380878

H

6.071596

-1.539703

-1.734536

C

0.364005

4.623568

1.095643

H

7.142096

-0.117384

-1.740669

C

-0.404331

4.829428

-0.05555

H

-1.245429

3.967605

-1.840273

H

1.146252

1.360833

0.619855

IonPair-PhOAr(OMe)-280 C

-0.833249

-0.815813

0.726935

H

1.538035

3.209291

2.225811

C

-2.02273

-1.766425

2.521304

H

0.596405

5.462744

1.749233

C

-0.652585

-2.416335

2.442948

H

-0.78831

5.825981

-0.272695

H

-2.102785

-1.086087

3.383315

O

2.078223

3.159003

-2.105579

H

-2.854824

-2.478914

2.570977

C

2.927168

2.360086

-1.620328

H

-0.103051

-2.396955

3.391679

C

4.129162

2.799905

-0.954699

H

-0.692033

-3.461512

2.092383

C

2.770551

0.924729

-1.6573

N

0.021765

-1.583876

1.435816

C

5.083231

1.918746

-0.470209

N

-2.058434

-0.997559

1.26804

H

4.274828

3.877666

-0.871256

C

1.339314

-1.979427

1.039048

C

3.73295

0.055262

-1.17101

C

1.475368

-2.961562

0.042237

H

1.856089

0.52876

-2.104325

C

2.444401

-1.46868

1.737224

C

4.897467

0.539852

-0.573432

C

2.757157

-3.445585

-0.222528

H

5.991978

2.283782

0.014545

C

3.70408

-1.983467

1.435984

H

3.577118

-1.022488

-1.243349

C

3.859438

-2.970337

0.473809

O

-1.153844

-0.085495

-1.984939

H

2.892659

-4.196876

-0.999854

C

-1.494684

0.602354

-3.154766

H

4.588019

-1.571085

1.916754

C

-1.843743

-0.481448

-4.184955

H

4.856723

-3.337308

0.237762

H

-2.172914

-0.036866

-5.134848

C

-3.276295

-0.370657

0.855192

H

-0.960534

-1.102145

-4.382628

C

-3.707363

0.785308

1.52006

H

-2.640885

-1.134903

-3.811012

C

-4.038732

-0.977428

-0.165224

C

-2.729655

1.472472

-2.910417

C

-4.964413

1.302652

1.197265

H

-2.523819

2.196315

-2.112841

C

-5.290796

-0.427849

-0.43876

H

-3.041034

2.017919

-3.813518

C

-5.75662

0.691774

0.24117

H

-3.568334

0.845399

-2.572768

H

-5.318061

2.20161

1.700044

C

-0.340263

1.419338

-3.730396

H

-5.914033

-0.866498

-1.213048

H

0.078157

2.147654

-3.02516

176

H

0.487817

0.744763

-3.990246

H

-0.335436

-0.6538

-3.563885

H

-0.649362

1.942525

-4.647772

H

-0.98633

0.997582

-3.726483

C

-3.398344

-3.439477

-0.184737

H

1.785373

0.440542

-3.567144

H

-2.707545

-3.379982

0.660961

H

1.111776

1.978929

-2.97793

H

-4.387349

-3.727453

0.201019

N

1.289743

0.474411

-1.493428

H

-3.045207

-4.252457

-0.834195

N

-0.861069

0.267577

-1.730475

C

-4.312538

-2.422803

-2.23481

C

2.482992

0.87602

-0.822267

H

-3.783926

-3.153859

-2.85899

C

2.485162

2.052234

-0.047925

H

-5.295418

-2.851389

-1.987604

C

3.644392

0.090935

-0.952935

H

-4.474419

-1.524857

-2.841854

C

3.649324

2.380224

0.649085

C

0.215725

-5.008276

-0.725555

C

4.791126

0.474585

-0.257402

H

0.220644

-5.403104

0.299349

C

4.791375

1.599484

0.555673

H

-0.70482

-5.34699

-1.218542

H

3.655885

3.273852

1.272441

H

1.05675

-5.466806

-1.262141

H

5.693155

-0.130146

-0.339758

C

0.302678

-2.942039

-2.176258

H

5.686374

1.870877

1.112416

H

0.209049

-1.846308

-2.188233

C

-2.263633

0.124942

-1.496372

H

1.219429

-3.239316

-2.704571

C

-2.870339

-1.117584

-1.720068

H

-0.557705

-3.344195

-2.733659

C

-3.017121

1.260337

-1.12325

C

2.540955

-0.956285

4.186657

C

-4.264356

-1.199884

-1.653321

H

1.872863

-1.798645

4.411178

C

-4.403123

1.123567

-1.062713

H

3.572102

-1.322576

4.281456

C

-5.026168

-0.08707

-1.34445

H

2.389612

-0.185618

4.953456

H

-4.75303

-2.157078

-1.832236

C

3.232235

0.794562

2.527378

H

-5.014091

1.976458

-0.777488

H

3.038666

1.589477

3.260546

H

-6.111121

-0.163442

-1.295489

H

4.287318

0.509221

2.630046

C

3.683981

-1.13131

-1.846576

H

3.116364

1.208336

1.517329

H

2.642114

-1.420085

-2.052838

C

-3.457841

1.383469

3.948122

C

1.320337

3.021888

-0.01589

H

-2.800806

1.849802

4.692969

H

0.512194

2.604529

-0.626567

H

-4.428495

1.895428

3.996725

C

-2.34564

2.570544

-0.754102

H

-3.626481

0.339715

4.243564

H

-1.57652

2.292048

-0.010822

C

-2.647798

2.964171

2.173292

C

-2.066625

-2.370948

-1.990079

H

-3.588461

3.528006

2.233851

H

-1.001111

-2.137816

-1.84219

H

-1.93161

3.435588

2.856916

Ni

0.035815

-0.500348

0.961721

H

-2.24918

3.06191

1.155661

C

-0.034274

-2.963869

2.639295

O

5.858231

-0.335016

-0.046778

C

0.683162

-1.828911

2.158934

C

6.727916

-0.820188

-1.027658

C

1.394862

-1.908365

0.901149

H

7.274802

-0.003199

-1.529911

C

1.222652

-3.111319

0.129593

H

7.454519

-1.487772

-0.543629

C

0.42175

-4.131195

0.560256

H

6.19482

-1.388625

-1.809885

C

-0.216721

-4.054772

1.836904

H

-0.438039

-2.923734

3.650436

H

2.328838

-1.353212

0.775893

IonPair-PhOMe-180 C

0.131889

0.195225

-0.805583

H

1.787023

-3.224761

-0.800322

C

-0.355221

0.349721

-3.105676

H

0.30414

-5.031172

-0.043764

C

1.050516

0.879988

-2.881343

H

-0.831423

-4.887774

2.17852

177

O

1.620051

-1.229921

3.574367

C

-2.415546

-3.462579

-0.9822

C

2.246657

-0.040418

3.247438

H

-3.464983

-3.77505

-1.07206

O

-1.23338

0.752187

1.700542

H

-1.785559

-4.345144

-1.145869

C

-2.012733

0.542599

2.820769

H

-2.23696

-3.115689

0.042864

C

-3.007842

1.707902

2.925598

H

2.766929

0.331713

4.146774

H

-3.584627

1.690177

3.863137

H

3.021197

-0.137794

2.456293

H

-2.458447

2.659366

2.863083

H

1.542709

0.746367

2.914057

H

-3.715905

1.658025

2.086869

C

-2.826542

-0.753011

2.692909

IonPair-PhOMe-200

H

-2.158834

-1.62153

2.677307

C

0.105132

0.327765

-0.796234

H

-3.552123

-0.879716

3.512916

C

-0.454168

0.937524

-2.998623

H

-3.372063

-0.732248

1.737684

C

0.950532

1.438039

-2.710039

C

-1.177836

0.513623

4.107339

H

-0.440052

0.049072

-3.652968

H

-0.389661

-0.247832

4.0455

H

-1.111783

1.687034

-3.454552

H

-0.687361

1.490121

4.242921

H

1.67321

1.154885

-3.485379

H

-1.798274

0.320714

4.997308

H

0.992542

2.535074

-2.588542

C

-1.726353

3.275308

-1.963386

N

1.237194

0.773424

-1.433027

H

-0.911225

2.712976

-2.424762

N

-0.915774

0.566161

-1.655662

H

-2.4933

3.457106

-2.731227

C

2.421156

1.108132

-0.705082

H

-1.321129

4.252427

-1.66578

C

2.374318

2.136737

0.255146

C

-3.278452

3.574914

-0.085846

C

3.614901

0.412234

-0.968554

H

-2.687524

4.423544

0.281872

C

3.523936

2.390178

1.004881

H

-4.020017

3.974573

-0.79462

C

4.746829

0.723805

-0.21551

H

-3.808677

3.150939

0.770794

C

4.698866

1.688468

0.781324

C

1.741126

4.345448

-0.659294

H

3.490139

3.160597

1.774663

H

2.134842

4.199541

-1.67466

H

5.675463

0.185403

-0.399423

H

0.885203

5.030608

-0.718081

H

5.582802

1.898601

1.380322

H

2.522469

4.845738

-0.070977

C

-2.305918

0.301916

-1.445141

C

0.739688

3.244758

1.379752

C

-2.831234

-0.926494

-1.861433

H

0.221546

2.341317

1.742176

C

-3.127205

1.316789

-0.9053

H

1.514221

3.550894

2.097647

C

-4.215586

-1.114417

-1.803629

H

-0.007684

4.052256

1.337415

C

-4.500135

1.079537

-0.868387

C

4.368574

-0.794691

-3.174079

C

-5.045337

-0.114956

-1.32838

H

3.889213

0.050156

-3.684346

H

-4.638537

-2.066285

-2.12416

H

5.417685

-0.516627

-3.001355

H

-5.162993

1.836662

-0.456993

H

4.357858

-1.657408

-3.853094

H

-6.122293

-0.269683

-1.289132

C

4.381462

-2.326311

-1.200991

C

3.702335

-0.632535

-2.059858

H

4.27017

-3.215691

-1.834797

H

2.672489

-0.934233

-2.303952

H

5.458676

-2.150122

-1.080125

C

1.166828

3.033257

0.441631

H

3.960671

-2.55768

-0.216358

H

0.385448

2.693636

-0.246936

C

-2.26968

-2.870005

-3.420514

C

-2.541144

2.590787

-0.323203

H

-1.638666

-3.74533

-3.621281

H

-1.770815

2.239597

0.388531

H

-3.313997

-3.169168

-3.587604

C

-1.948551

-2.077137

-2.29064

H

-2.029986

-2.097633

-4.163159

H

-0.900022

-1.747354

-2.255748

178

Ni

0.058364

-0.683643

0.832177

C

4.342499

-0.037303

-3.316244

C

0.145845

-3.369227

2.179384

H

3.802062

0.847605

-3.674527

C

0.729436

-2.128271

1.805157

H

5.37476

0.275215

-3.105726

C

1.494495

-2.028041

0.589539

H

4.373907

-0.774122

-4.129523

C

1.482386

-3.16706

-0.285384

C

4.478651

-1.87613

-1.631931

C

0.794937

-4.305181

0.035452

H

4.379422

-2.664942

-2.388887

C

0.12312

-4.408272

1.28949

H

5.551306

-1.664063

-1.528099

H

-0.295632

-3.456156

3.171507

H

4.119235

-2.272769

-0.6759

H

2.351777

-1.348648

0.53419

C

-2.26106

-2.544061

-3.710496

H

2.07957

-3.143748

-1.200194

H

-1.577427

-3.348451

-4.010284

H

0.796248

-5.158243

-0.643333

H

-3.283561

-2.939175

-3.783898

H

-0.395547

-5.332653

1.544722

H

-2.170981

-1.727676

-4.439299

O

1.750634

-1.649427

3.456781

C

-2.079538

-3.221515

-1.289198

C

2.406812

-0.469101

3.233314

H

-3.110329

-3.600512

-1.254634

O

-1.29025

0.391528

1.670795

H

-1.413851

-4.050627

-1.557623

C

-2.017572

0.000365

2.782112

H

-1.797456

-2.883434

-0.283869

C

-3.071028

1.08394

3.056157

H

3.110062

-0.271741

4.068048

H

-3.626659

0.900751

3.988376

H

3.037932

-0.454221

2.312732

H

-2.578922

2.065793

3.1251

H

1.741635

0.420657

3.163101

H

-3.791726

1.111496

2.226446

C

-2.769687

-1.308949

2.507606

IonPair-PhOMe-220

H

-2.062381

-2.126596

2.327975

C

0.088954

0.362088

-0.787097

H

-3.436312

-1.594229

3.337169

C

-0.479862

0.999351

-2.975908

H

-3.373284

-1.178707

1.59711

C

0.922276

1.5022

-2.683361

C

-1.137623

-0.13629

4.029709

H

-0.464385

0.11864

-3.640169

H

-0.298159

-0.824516

3.858815

H

-1.143038

1.751297

-3.419263

H

-0.709383

0.846993

4.278726

H

1.645801

1.233162

-3.462456

H

-1.7161

-0.480237

4.902314

H

0.960027

2.597033

-2.545416

C

-1.935881

3.514918

-1.383453

N

1.216056

0.821092

-1.415606

H

-1.060059

3.095107

-1.883199

N

-0.935641

0.606369

-1.636755

H

-2.685083

3.757708

-2.15193

C

2.407363

1.15875

-0.699586

H

-1.620194

4.460216

-0.920982

C

2.371872

2.195421

0.252119

C

-3.543881

3.425855

0.466925

C

3.603278

0.477224

-0.990543

H

-3.009827

4.237377

0.97818

C

3.546541

2.491197

0.946079

H

-4.292873

3.890675

-0.192357

C

4.756169

0.826879

-0.287986

H

-4.066054

2.846843

1.233737

C

4.728238

1.815487

0.685463

C

1.5283

4.468084

0.050628

H

3.526143

3.272816

1.704728

H

1.947475

4.523234

-0.963579

H

5.687622

0.303056

-0.497372

H

0.63855

5.110537

0.088843

H

5.631227

2.060036

1.24139

H

2.271641

4.893222

0.73888

C

-2.318134

0.296058

-1.440593

C

0.569995

2.972334

1.845251

C

-2.795344

-0.949619

-1.864445

H

0.105999

1.989598

2.027159

C

-3.177958

1.284753

-0.913816

H

1.324551

3.180956

2.616964

C

-4.173311

-1.181773

-1.827728

H

-0.221709

3.732236

1.939364

C

-4.54345

1.00505

-0.903603

179

C

-5.042001

-0.206799

-1.371173

C

-3.686626

3.369399

0.461334

H

-4.560651

-2.146472

-2.154402

H

-3.191434

4.190758

0.994649

H

-5.237197

1.741029

-0.504868

H

-4.426457

3.818397

-0.218857

H

-6.114137

-0.39498

-1.351505

H

-4.21816

2.771825

1.20741

C

3.676396

-0.592112

-2.059128

C

1.442289

4.503669

0.09895

H

2.645621

-0.913091

-2.274323

H

1.805859

4.580244

-0.935084

C

1.148191

3.055318

0.496122

H

0.534637

5.11488

0.189026

H

0.339795

2.696375

-0.15141

H

2.205061

4.949593

0.751619

C

-2.637998

2.566403

-0.301808

C

0.62815

2.966578

1.928459

H

-1.882553

2.22105

0.430137

H

0.214205

1.966363

2.124961

C

-1.868095

-2.066326

-2.290693

H

1.411732

3.201964

2.661791

H

-0.830504

-1.706559

-2.21955

H

-0.188299

3.692365

2.064837

Ni

0.038298

-0.689303

0.822156

C

4.285446

-0.025197

-3.343618

C

0.08943

-3.4362

2.093938

H

3.733164

0.847882

-3.712197

C

0.633469

-2.183561

1.724921

H

5.320279

0.297719

-3.163958

C

1.47271

-2.078031

0.57128

H

4.303001

-0.78187

-4.138763

C

1.567698

-3.21817

-0.287451

C

4.476419

-1.814085

-1.612435

C

0.911119

-4.383329

0.013787

H

4.373305

-2.62551

-2.344648

C

0.176679

-4.495099

1.226409

H

5.54773

-1.58507

-1.535011

H

-0.413516

-3.527515

3.05577

H

4.140641

-2.186576

-0.638222

H

2.281007

-1.336289

0.545185

C

-2.13233

-2.511984

-3.727417

H

2.221747

-3.18049

-1.161113

H

-1.413747

-3.284284

-4.029624

H

0.99022

-5.246231

-0.647402

H

-3.138261

-2.941797

-3.830105

H

-0.311112

-5.439221

1.470687

H

-2.058785

-1.677717

-4.437592

O

1.742482

-1.718018

3.567028

C

-1.990524

-3.238863

-1.321138

C

2.438693

-0.580848

3.321367

H

-3.005768

-3.658789

-1.33371

O

-1.265583

0.399971

1.674003

H

-1.283353

-4.034317

-1.58532

C

-1.982073

0.003838

2.795479

H

-1.757961

-2.918665

-0.297526

C

-3.016203

1.100023

3.089721

H

3.250033

-0.433587

4.071796

H

-3.557334

0.916523

4.03003

H

2.974876

-0.559038

2.334516

H

-2.512089

2.075294

3.15863

H

1.82847

0.357685

3.349882

H

-3.751986

1.141925

2.274144

C

-2.757329

-1.290056

2.516645

IonPair-PhOMe-240

H

-2.065636

-2.117883

2.326803

C

-0.085242

-0.043095

-0.894619

H

-3.420648

-1.569291

3.350479

C

-0.868509

-0.474166

-3.074442

H

-3.366524

-1.146117

1.611836

C

0.573387

-0.003274

-3.162209

C

-1.08728

-0.15538

4.027987

H

-0.958875

-1.550898

-3.290013

H

-0.256109

-0.854217

3.848991

H

-1.555008

0.065061

-3.738634

H

-0.644731

0.820502

4.280461

H

1.207187

-0.668766

-3.760579

H

-1.663253

-0.496671

4.903306

H

0.662666

1.0146

-3.578252

C

-2.011474

3.517117

-1.324916

N

0.9728

-0.011756

-1.750914

H

-1.110131

3.119793

-1.796513

N

-1.184136

-0.21008

-1.664097

H

-2.734823

3.761518

-2.117295

C

2.282289

0.422188

-1.375455

H

-1.728375

4.458928

-0.835196

C

2.505057

1.783468

-1.101959

180

C

3.324971

-0.52032

-1.321858

C

-2.190541

1.209302

3.082014

C

3.795704

2.176615

-0.747458

H

-1.844943

0.177964

3.215721

C

4.599104

-0.075402

-0.970204

H

-2.612574

1.569457

4.03323

C

4.833712

1.259994

-0.676565

H

-2.990115

1.195405

2.325252

H

3.984023

3.223944

-0.516199

C

0.088311

2.155433

3.614233

H

5.417188

-0.791232

-0.908197

H

0.651421

1.213925

3.70136

H

5.82992

1.586096

-0.384604

H

0.815242

2.924072

3.311003

C

-2.52959

-0.363445

-1.210175

H

-0.298868

2.441719

4.605299

C

-3.043854

-1.658638

-1.053721

C

-2.230011

2.61447

-2.419508

C

-3.325409

0.786356

-1.016783

H

-1.390883

2.015522

-2.783658

C

-4.404298

-1.802806

-0.772058

H

-3.04005

2.562424

-3.16273

C

-4.677832

0.584166

-0.73569

H

-1.883182

3.655944

-2.377718

C

-5.21795

-0.692198

-0.63222

C

-3.696033

3.251542

-0.54647

H

-4.825002

-2.800418

-0.650521

H

-3.166691

4.208243

-0.459274

H

-5.327916

1.441104

-0.58156

H

-4.53167

3.399624

-1.247895

H

-6.278098

-0.815384

-0.417233

H

-4.113254

3.018

0.439992

C

3.10679

-1.979431

-1.665111

C

1.670083

3.673917

-2.497057

H

2.024167

-2.172917

-1.613041

H

1.736558

3.056543

-3.403633

C

1.423803

2.833571

-1.241816

H

0.861337

4.40284

-2.639028

H

0.457807

2.325105

-1.3529

H

2.611463

4.235027

-2.414099

C

-2.727154

2.18216

-1.03788

C

1.294485

3.717515

-0.007346

H

-1.875189

2.151463

-0.326869

H

1.059156

3.097297

0.866171

C

-2.174945

-2.895325

-1.14442

H

2.200795

4.313258

0.170749

H

-1.126019

-2.574689

-1.237951

H

0.456167

4.415377

-0.149703

Ni

0.069777

-0.093975

1.028339

C

3.581314

-2.268809

-3.091521

C

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3.575627

H

3.089951

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C

0.540808

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H

4.662539

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C

1.137345

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H

3.389751

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C

0.961992

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1.42959

C

3.806848

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C

0.25459

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H

3.512084

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C

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3.507441

H

4.898635

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H

-0.443205

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H

3.56167

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H

1.964064

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C

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H

1.447116

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H

-1.871567

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H

0.120799

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H

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H

-0.814417

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4.300048

H

-2.499016

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O

2.350143

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3.726154

C

-2.265804

-3.719664

0.136893

C

3.129225

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2.765695

H

-3.273602

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0.277424

O

-0.599091

1.648706

1.334224

H

-1.561974

-4.560317

0.100525

C

-1.039047

2.090286

2.581514

H

-2.011018

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1.015246

C

-1.585167

3.515551

2.39912

H

4.156217

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3.132852

H

-1.905016

3.94815

3.358761

H

3.34381

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1.890209

H

-0.80882

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1.972022

H

2.743576

1.415104

2.295792

H

-2.446688

3.519733

1.720378 181

IonPair-PhOMe-260

H

-1.966719

1.462208

0.56211

C

0.045893

-0.195633

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H

-1.830652

3.840802

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C

0.769421

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-3.144827

H

-0.587668

5.484465

1.15701

C

-0.663028

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H

0.61984

4.748301

3.200826

H

0.827141

0.731249

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O

-2.338331

0.834289

3.670683

H

1.452846

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C

-2.993679

0.005987

2.85577

H

-1.327303

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O

0.728618

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1.659695

H

-0.735233

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C

1.287496

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N

-1.031561

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C

1.87503

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3.147274

N

1.124073

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H

2.29491

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4.157881

C

-2.293312

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H

1.088985

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3.016549

C

-2.394024

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H

2.671206

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2.421552

C

-3.404786

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C

2.438513

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3.023098

C

-3.634684

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H

2.059335

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2.881043

C

-4.626593

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H

2.971899

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3.98521

C

-4.741302

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H

3.15511

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2.209958

H

-3.727794

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0.480742

C

0.249866

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4.038264

H

-5.496157

0.201304

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H

-0.399368

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3.852286

H

-5.695767

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0.286984

H

-0.426916

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4.088467

C

2.46995

0.090286

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H

0.732432

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5.023655

C

2.933244

1.407317

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C

2.238258

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C

3.306128

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H

1.374768

-2.612814

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C

4.289755

1.654863

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H

3.032634

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C

4.652851

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H

1.923559

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C

5.146269

0.625363

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C

3.753031

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0.094629

H

4.670645

2.671599

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H

3.24823

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0.427105

H

5.335073

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H

4.572598

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H

6.203031

0.826757

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H

4.191047

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0.981515

C

-3.312937

1.31907

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C

-1.443387

-4.244918

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H

-2.248551

1.599545

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H

-1.599313

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C

-1.236617

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H

-0.57081

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H

-0.317587

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H

-2.322484

-4.846971

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C

2.74753

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C

-1.004882

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0.944204

H

1.909833

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0.096976

H

-0.802314

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C

2.008831

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H

-1.855543

-4.230308

1.30559

H

0.97651

2.18819

-1.800887

H

-0.116883

-4.285604

0.946926

Ni

-0.038961

0.388335

0.926977

C

-3.842451

1.211166

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C

0.135472

2.675886

2.948686

H

-3.321268

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-3.999409

C

-0.455761

1.718791

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H

-4.908234

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C

-1.206714

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H

-3.739699

2.165656

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C

-1.230271

3.504737

0.636595

C

-4.06413

2.422663

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C

-0.565246

4.42675

1.417548

H

-3.853148

3.398466

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C

0.111713

4.007802

2.582513

H

-5.150666

2.272579

-1.301002

H

0.630281

2.357347

3.865875

H

-3.783272

2.466461

-0.189979

182

C

2.342536

3.224099

-3.098363

C

2.836004

-2.384324

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H

1.638159

4.036407

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H

1.963534

-2.131673

0.380338

H

3.351999

3.657358

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C

1.950804

2.292236

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H

2.308388

2.507031

-3.929033

H

0.939126

1.86384

-2.130115

C

2.05017

3.589628

-0.626732

Ni

-0.070776

0.562461

0.822271

H

3.041604

4.055736

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C

0.086556

3.189886

2.439937

H

1.31491

4.384717

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C

-0.452521

2.092982

1.758875

H

1.807127

3.12108

0.335554

C

-1.275829

2.308914

0.638312

H

-4.031867

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3.207549

C

-1.433905

3.609191

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H

-3.195663

0.400725

1.809282

C

-0.826693

4.677247

0.751438

H

-2.501105

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2.67497

C

-0.075885

4.464296

1.921729

H

0.648421

3.035851

3.361019

H

-1.969794

1.516603

0.309031

IonPair-PhOMe-280 C

0.05271

-0.349526

-0.876029

H

-2.09116

3.783552

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C

0.8199

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H

-0.957515

5.688502

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C

-0.590135

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-2.912582

H

0.383286

5.315246

2.42557

H

0.843269

0.132398

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O

-2.467478

1.325252

3.545082

H

1.537619

-1.498475

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C

-3.041077

0.417572

2.767247

H

-1.258871

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-3.719379

O

0.754584

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1.7788

H

-0.612297

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-2.868673

C

1.291045

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3.052708

N

-1.00057

-0.77349

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C

1.908371

-1.936956

3.497174

N

1.15012

-0.477789

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H

2.322071

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4.513373

C

-2.253339

-1.146009

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H

1.140686

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3.496627

C

-2.320804

-2.313359

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H

2.714558

-2.244629

2.820447

C

-3.384093

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C

2.417008

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2.973717

C

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0.296507

H

2.017543

1.401255

2.642716

C

-4.596429

-0.737271

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H

2.932335

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3.936638

C

-4.682799

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0.077901

H

3.15092

0.107724

2.219101

H

-3.626861

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0.922511

C

0.22833

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4.086418

H

-5.481933

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H

-0.456184

0.574981

3.759307

H

-5.631747

-2.157721

0.532104

H

-0.416143

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4.27843

C

2.483375

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-1.313768

H

0.692799

0.059333

5.044613

C

2.90767

1.211544

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C

2.40745

-3.341127

-1.364266

C

3.351687

-1.047049

-0.750941

H

1.574557

-2.960906

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C

4.253945

1.530457

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H

3.247848

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C

4.687909

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H

2.078784

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C

5.141232

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C

3.842129

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H

4.601369

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H

3.354207

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1.103141

H

5.390582

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H

4.692944

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0.044205

H

6.189978

0.842782

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H

4.235563

-2.481281

1.429756

C

-3.319842

0.897305

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C

-1.293756

-4.52977

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H

-2.267008

1.218111

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H

-1.468307

-4.362621

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C

-1.12812

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H

-0.395001

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H

-0.227607

-2.71471

-0.396884

H

-2.145926

-5.107429

-0.408384

183

C

-0.872078

-3.478766

1.45856

C

2.909941

0.967096

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H

-0.681806

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1.97073

C

3.242466

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H

-1.708579

-4.008745

1.934232

C

4.2699

1.231849

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H

0.027052

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1.568493

C

4.593278

-0.940717

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C

-3.786172

0.581381

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C

5.10845

0.279859

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H

-3.205868

-0.230051

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H

4.668612

2.20283

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H

-4.837851

0.26289

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H

5.26081

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H

-3.708076

1.464935

-4.202668

H

6.167841

0.494016

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C

-4.143653

2.054135

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C

-3.300125

0.999454

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H

-3.945964

2.969318

-2.144575

H

-2.232244

1.266544

-2.03289

H

-5.221068

1.857161

-1.649415

C

-1.347595

-3.26737

0.049882

H

-3.912676

2.246253

-0.516596

H

-0.459193

-2.888854

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C

2.320629

2.841449

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C

2.668123

-2.543243

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H

1.595024

3.599014

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H

1.804821

-2.229795

0.486648

H

3.309619

3.319003

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C

2.010536

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H

2.35206

2.051132

-4.207184

H

0.970992

1.692256

-2.207891

C

1.894843

3.405036

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Ni

0.014164

0.617436

0.781293

H

2.859345

3.925743

-0.949866

C

0.481849

3.34547

2.232195

H

1.12566

4.14293

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C

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2.259392

1.60133

H

1.641699

2.997889

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C

-1.001545

2.489617

0.532184

H

-4.069376

0.085148

3.101443

C

-1.162474

3.777658

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H

-3.252779

0.741708

1.691831

C

-0.496238

4.840884

0.587615

H

-2.46795

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2.637587

C

0.313197

4.622454

1.711377

H

1.097201

3.194349

3.11896

H

-1.717225

1.699407

0.230168

IonPair-PhOMe-300 C

-0.009213

-0.433638

-0.844996

H

-1.861799

3.953306

-0.820979

C

0.70859

-0.998302

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H

-0.62864

5.850784

0.201731

C

-0.726306

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-2.832855

H

0.816433

5.467363

2.181991

H

0.771139

-0.110082

-3.656017

O

-2.414529

1.639038

3.439797

H

1.385334

-1.762325

-3.407019

C

-3.021254

0.835198

2.592011

H

-1.39016

-1.136526

-3.63958

O

0.803102

-0.723578

1.794639

H

-0.806997

-2.565276

-2.753966

C

1.307542

-0.494619

3.078745

N

-1.089866

-0.841794

-1.55398

C

1.808601

-1.849855

3.599823

N

1.070659

-0.635909

-1.629031

H

2.205225

-1.757713

4.621187

C

-2.355743

-1.128276

-0.946423

H

0.983458

-2.5732

3.61684

C

-2.488343

-2.299213

-0.180074

H

2.602686

-2.247405

2.956933

C

-3.432105

-0.247322

-1.1456

C

2.510132

0.450646

2.991407

C

-3.732709

-2.571639

0.387311

H

2.199185

1.420447

2.588154

C

-4.657309

-0.567558

-0.562071

H

2.996788

0.607065

3.966178

C

-4.807764

-1.71637

0.200668

H

3.245873

0.0278

2.287641

H

-3.850089

-3.462253

1.003319

C

0.236001

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4.048392

H

-5.501128

0.10824

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H

-0.375743

0.83468

3.661482

H

-5.766012

-1.935542

0.667002

H

-0.479975

-0.80782

4.243417

C

2.422764

-0.290859

-1.315071

H

0.680132

0.29321

5.014148

184

C

2.218928

-3.52507

-1.216682

N

-1.20993

-0.891997

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H

1.379813

-3.156937

-1.813874

N

0.951864

-0.763406

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H

3.050661

-3.756836

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C

-2.463696

-1.121655

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H

1.895462

-4.468975

-0.757353

C

-2.598935

-2.260545

0.011852

C

3.641387

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0.780765

C

-3.522032

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H

3.114854

-4.097263

1.292064

C

-3.831576

-2.482051

0.622911

H

4.472797

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0.214343

C

-4.735295

-0.486827

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H

4.065215

-2.629719

1.552785

C

-4.889086

-1.602529

0.439563

C

-1.673057

-4.643492

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H

-3.954408

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1.277477

H

-1.937506

-4.587908

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H

-5.564777

0.207147

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H

-0.813589

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H

-5.837017

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0.943509

H

-2.519592

-5.106237

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C

2.322894

-0.429514

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C

-0.976687

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1.52771

C

2.808653

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H

-0.640441

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1.886106

C

3.159605

-1.388603

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H

-1.82472

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2.134492

C

4.179018

1.059075

-1.703241

H

-0.148627

-4.062144

1.667415

C

4.520482

-1.094126

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C

-3.773478

0.718545

-3.424328

C

5.030572

0.109161

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H

-3.2253

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H

4.577059

2.015613

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H

-4.837644

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H

5.200595

-1.809951

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H

-3.655561

1.605485

-4.060358

H

6.097704

0.311189

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C

-4.062967

2.19331

-1.426959

C

-3.38183

0.984952

-1.909188

H

-3.817967

3.100933

-1.993999

H

-2.306629

1.202214

-2.009409

H

-5.149162

2.052583

-1.507924

C

-1.45859

-3.225568

0.262029

H

-3.822616

2.358508

-0.367973

H

-0.612387

-2.936161

-0.374777

C

2.360288

2.389479

-3.693778

C

2.596274

-2.654678

-0.146045

H

1.669365

3.141371

-4.095531

H

1.769711

-2.309833

0.501785

H

3.375782

2.802816

-3.763854

C

1.904576

1.88846

-2.372288

H

2.323067

1.505838

-4.344159

H

0.861375

1.554769

-2.266675

C

2.07393

3.301345

-1.368504

Ni

0.05317

0.666631

0.753403

H

3.068035

3.766532

-1.408941

C

0.737293

3.433739

2.073304

H

1.341723

4.044602

-1.705786

C

0.068764

2.362364

1.485422

H

1.846459

3.059537

-0.32237

C

-0.889812

2.617953

0.503855

H

-4.080708

0.539819

2.872351

C

-1.101035

3.907108

0.006169

H

-3.189419

1.247499

1.529145

C

-0.383753

4.963221

0.556708

H

-2.505549

-0.160087

2.382179

C

0.519299

4.724664

1.596719

H

1.438786

3.269485

2.891177

H

-1.594301

1.813317

0.204841

IonPair-PhOMe-320 C

-0.093699

-0.490183

-0.803098

H

-1.862686

4.090034

-0.753024

C

0.529147

-1.16718

-2.961513

H

-0.548776

5.979334

0.201083

C

-0.913908

-1.577752

-2.722056

H

1.062549

5.560464

2.0381

H

0.599355

-0.307102

-3.646828

O

-2.316898

1.526385

3.447501

H

1.165915

-1.968196

-3.354608

C

-2.772117

0.838986

2.437006

H

-1.594042

-1.251085

-3.517227

O

1.019506

-0.579553

1.721964

H

-1.033611

-2.667659

-2.597791

C

1.561513

-0.304008

2.980062

185

C

2.032526

-1.649808

3.550656

H

-3.691846

0.192089

2.62496

H

2.455502

-1.52666

4.557896

H

-3.116654

1.444295

1.511976

H

1.184624

-2.343697

3.61398

H

-2.032309

0.10907

1.93622

H

2.798532

-2.098588

2.907735

C

2.790498

0.594684

2.809091

IonPair-PhOMe-340

H

2.50917

1.53421

2.320523

C

-0.866749

0.475776

0.595905

H

3.288343

0.821355

3.764181

C

-1.512078

1.592132

2.558547

H

3.507882

0.088261

2.143956

C

-2.762683

1.162233

1.810247

C

0.530393

0.265679

3.953412

H

-1.341112

0.972755

3.453421

H

-0.055193

1.103

3.548711

H

-1.513285

2.644308

2.866395

H

-0.22205

-0.502737

4.178346

H

-3.483744

0.629887

2.440619

H

1.003138

0.565274

4.901858

H

-3.283394

2.01228

1.336873

C

2.073179

-3.663337

-1.170467

N

-2.197784

0.280487

0.777981

H

1.208922

-3.29828

-1.732442

N

-0.469083

1.330986

1.558083

H

2.861741

-3.93527

-1.887746

C

-3.047359

-0.291374

-0.217879

H

1.757178

-4.583503

-0.660256

C

-3.381042

0.474475

-1.348043

C

3.601872

-3.379174

0.742564

C

-3.554997

-1.587914

-0.024669

H

3.087708

-4.165388

1.309513

C

-4.243836

-0.089713

-2.288669

H

4.394906

-3.861684

0.151143

C

-4.423134

-2.102873

-0.987266

H

4.076373

-2.707444

1.466497

C

-4.765664

-1.362205

-2.110817

C

-1.841872

-4.654706

-0.118596

H

-4.504024

0.481694

-3.17895

H

-2.221142

-4.716244

-1.147748

H

-4.829085

-3.105079

-0.86069

H

-0.970593

-5.317479

-0.033845

H

-5.437267

-1.78439

-2.855794

H

-2.620032

-5.053648

0.545735

C

0.88177

1.744191

1.783869

C

-0.958563

-3.140081

1.703326

C

1.668375

1.02665

2.695211

H

-0.534537

-2.146222

1.910558

C

1.363691

2.880036

1.102299

H

-1.766295

-3.345316

2.418873

C

2.943711

1.515168

2.987877

H

-0.16293

-3.884397

1.863994

C

2.641605

3.327282

1.435117

C

-3.936225

0.669186

-3.300294

C

3.418127

2.664225

2.37854

H

-3.455804

-0.209461

-3.749395

H

3.576354

0.972578

3.689007

H

-5.012171

0.454594

-3.237725

H

3.057268

4.195741

0.931491

H

-3.801426

1.519127

-3.981874

H

4.414558

3.033342

2.613482

C

-4.061078

2.233793

-1.352899

C

-3.203369

-2.406385

1.200104

H

-3.796035

3.10926

-1.960524

H

-2.268042

-2.000152

1.61372

H

-5.15544

2.143947

-1.381845

C

-2.849967

1.874509

-1.573837

H

-3.766248

2.417095

-0.310314

H

-2.219684

2.147385

-0.717748

C

2.184511

2.139814

-3.853691

C

0.55774

3.533826

-0.007014

H

1.495423

2.893021

-4.256275

H

0.254011

2.705049

-0.672054

H

3.206864

2.514037

-4.000178

C

1.200339

-0.26602

3.331781

H

2.08273

1.226179

-4.454292

H

0.238575

-0.545588

2.875695

C

2.033875

3.180528

-1.569133

Ni

0.413467

-0.557172

-0.459423

H

3.030492

3.627189

-1.686562

C

2.788134

-2.458151

-0.505587

H

1.294688

3.917703

-1.905499

C

1.464852

-2.021864

-0.63368

H

1.857856

2.997432

-0.501666

C

0.40001

-2.827074

-0.192361

186

C

0.653287

-4.000618

0.53342

C

-2.965164

-3.879669

0.881934

C

1.975266

-4.394303

0.722948

H

-2.567106

-4.394426

1.764992

C

3.024674

-3.634587

0.209226

H

-3.895678

-4.391367

0.60158

H

3.623365

-1.847963

-0.82987

H

-2.248684

-4.009497

0.062369

H

-0.639288

-2.566866

-0.4413

C

0.993992

-0.101141

4.837341

H

-0.168346

-4.629114

0.87789

H

0.617177

-1.03104

5.281784

H

2.190891

-5.320747

1.255083

H

1.942254

0.142815

5.335063

H

4.054722

-3.960805

0.343359

H

0.285993

0.704758

5.07235

O

3.955743

-3.027242

-2.718069

C

2.167453

-1.41065

3.038146

C

5.013456

-2.236635

-2.735222

H

3.139951

-1.248995

3.522141

O

0.780951

0.725154

-1.719025

H

1.761715

-2.358318

3.413874

C

1.891979

0.71366

-2.579848

H

2.335468

-1.526158

1.95979

C

1.671929

1.905643

-3.52473

H

6.004144

-2.731569

-2.976095

H

2.557132

2.077001

-4.152452

H

4.977832

-1.354043

-3.454257

H

0.815659

1.712342

-4.184979

H

5.255622

-1.708826

-1.7394

H

1.465233

2.820427

-2.953827

C

3.174725

0.94108

-1.781583

IonPair-complex-PhOMe

H

3.256118

0.183131

-0.993362

C

H

4.071453

0.87069

-2.4134

H

3.151292

1.927499

-1.292435

C

1.991305

-0.547054

H

2.435081

H

-0.344865

-0.033059

-0.78182

C

0.516149

-0.811866

-2.808349

C

-0.999588

-0.700477

-2.92244

-3.439861

H

1.058668

-0.273848

-3.595282

-1.424193

-2.940186

H

0.865325

-1.855058

-2.798646

0.982252

-0.802896

-3.794599

H

-1.315471

0.152555

-3.547898

H

2.625931

-0.356153

-4.318344

H

-1.470133

-1.606929

-3.319412

C

-0.678665

4.27747

0.502479

N

-1.392863

-0.456777

-1.529378

H

-1.406667

3.620506

0.988124

N

0.769035

-0.188954

-1.504922

H

-0.393632

5.060375

1.220384

C

-2.763537

-0.317375

-1.164258

H

-1.195016

4.767105

-0.334839

C

-3.507244

-1.486144

-0.923441

C

1.376151

4.503608

-0.850833

C

-3.34353

0.960675

-1.073587

H

0.776626

4.837319

-1.707056

C

-4.855307

-1.353238

-0.593335

H

1.662731

5.400496

-0.281245

C

-4.695021

1.040673

-0.733101

H

2.286456

4.039012

-1.247225

C

-5.446476

-0.101478

-0.496474

C

-3.990042

2.890317

-1.649084

H

-5.447147

-2.245895

-0.396343

H

-4.643661

2.843127

-0.767706

H

-5.165277

2.019778

-0.65148

H

-3.586738

3.908582

-1.722089

H

-6.49841

-0.014976

-0.231015

H

-4.616995

2.72149

-2.534886

C

2.086194

0.222012

-1.106471

C

-1.956876

1.938884

-2.809804

C

2.434051

1.576173

-1.270748

H

-1.072239

1.297623

-2.679778

C

2.997424

-0.739361

-0.64334

H

-2.506909

1.638635

-3.7127

C

3.727019

1.951472

-0.910081

H

-1.600755

2.967971

-2.963978

C

4.299315

-0.329816

-0.324006

C

-4.299471

-2.279856

2.25981

C

4.643098

1.011199

-0.447594

H

-4.483747

-1.236119

2.5417

H

4.026406

2.995748

-1.010417

H

-5.246384

-2.685258

1.876919

H

5.032947

-1.125362

-0.053777

H

-4.035792

-2.83765

3.167189

H

5.6549

1.324641

-0.194574

187

C

-2.575004

2.235929

-1.353232

C

2.044961

3.204834

-3.141586

H

-1.512536

1.981966

-1.461581

H

2.287316

2.424046

-3.873242

C

-2.884895

-2.862628

-1.023529

H

1.321063

3.893762

-3.597384

H

-1.792934

-2.730594

-1.049014

H

2.965604

3.770777

-2.948947

C

2.640422

-2.20741

-0.531378

C

1.137809

3.706763

-0.850893

H

1.542822

-2.30129

-0.625497

H

0.69429

3.303261

0.071156

C

1.484951

2.605492

-1.852086

H

2.037286

4.270308

-0.565417

H

0.546201

2.096413

-2.119569

H

0.42532

4.418745

-1.293292

Ni

-0.377508

0.832877

0.854486

C

3.317477

-2.995925

-1.659504

C

7.214796

-2.213774

-0.183181

H

4.40898

-2.976733

-1.482332

O

5.965488

-2.678593

-0.135273

H

2.977019

-4.041034

-1.649163

C

-1.068782

-0.645109

1.721787

H

3.092072

-2.570626

-2.649074

C

-0.308529

-1.803082

1.89313

C

3.067688

-2.800511

0.815086

C

-2.292069

-0.520043

2.386054

H

2.630285

-3.802868

0.933232

C

-0.733324

-2.798652

2.773043

H

4.166539

-2.885993

0.845067

H

0.635479

-1.919621

1.361881

H

2.731394

-2.182088

1.658742

C

-2.720505

-1.524903

3.252089

C

-3.327923

-3.563733

-2.309279

H

-2.894397

0.378803

2.251086

H

-3.102026

-2.974537

-3.207152

C

-1.936187

-2.658813

3.46123

H

-2.837776

-4.540129

-2.409702

H

-0.114856

-3.684123

2.916791

H

-4.413408

-3.734054

-2.298386

H

-3.66846

-1.414331

3.778056

C

-3.208156

-3.737103

0.184126

H

-2.267739

-3.433951

4.150109

H

-4.266902

-4.030437

0.196761

O

-0.282634

2.115401

2.080428

H

-2.616401

-4.660095

0.14955

C

0.714618

2.174375

3.062642

H

-2.982388

-3.223774

1.124766

C

0.950989

3.652663

3.374153

H

7.840712

-2.571825

-1.054406

H

1.707377

3.7853

4.159937

H

7.309261

-1.081162

-0.262998

H

1.293489

4.174434

2.470954

H

7.865633

-2.449763

0.71181

H

0.014403

4.118849

3.704666

C

0.219916

1.455001

4.318564

H

0.052591

0.391809

4.102087

H

0.944122

1.536035

5.141604

H

-0.734973

1.888236

4.643708

C

2.0213

1.537616

2.587055

H

2.815366

1.627702

3.341621

H

1.873598

0.46845

2.378994

H

2.37348

2.012948

1.659667

C

-3.024857

2.867079

-2.670711

H

-2.948502

2.157794

-3.504957

H

-4.069425

3.203191

-2.616906

H

-2.403632

3.741073

-2.907723

C

-2.670916

3.234998

-0.202512

H

-3.704558

3.569891

-0.042315

H

-2.288309

2.810456

0.734517

H

-2.068844

4.124511

-0.42775 188