Supporting Information Rhenium(I)-Based Monocyclic- and Bicyclic Phosphine Oxide Coordinated Supramolecular Complexes Bhaskaran Shankar, Ramar Arumugam, Palani Elumalai, and Malaichamy Sathiyendiran*, School of Chemistry, University of Hyderabad, Prof. C. R. Rao Road, Gachibowli, Central University P.O., Hyderabad 500 046, India *msathi@uohyd.ac.in or mvdiran@yahoo.com Contents 1. Figure S1. The 31 P-{ 1 H} NMR spectra of free ligand and 1 in dmso d 6. 2. Figure S2. The 31 P-{ 1 H} NMR spectra of free ligand, 2 and 5 in dmso d 6. 3. Figure S3. The 31 P-{ 1 H} NMR spectra of free ligand, 3 and 6 in dmso d 6. 4. Figure S4. The 31 P-{ 1 H} NMR spectra of free ligand, 4 and 7 in dmso d 6. 5. Figure S5. The 31 P-{ 1 H} NMR spectra of free ligand and 8 in dmso d 6. 6. Figure S6. The 31 P-{ 1 H} NMR spectra of free ligand and 9 in dmso d 6. 7. Figure S7. The 31 P-{ 1 H} NMR spectra of free ligand and 10 in dmso d 6. 8. Figure S8. The 1 H NMR spectra of free ligand and 1 in dmso d 6 (*= solvents and solvent water peaks). 9. Figure S9. The 1 H NMR spectra of free ligand, 2 and 5 in dmso d 6 (*= solvent water peaks). 10. Figure S10. The 1 H NMR spectra of free ligand, 3 and 6 in dmso d 6 (*= solvent water peaks). 11. Figure S11. The 1 H NMR spectra of free ligand, 4 and 7 in dmso d 6. 12. Figure S12. The 1 H NMR spectra of free ligand and 8 in dmso d 6 (*= solvent peaks). 13. Figure S13. The 1 H NMR spectra of free ligand and 9 in dmso d 6 (*= solvent water peaks). 14. Figure S14. The 1 H NMR spectra of free ligand and 10 in dmso d 6 (*= solvent water peaks). 15. Figure S15. Molecular structure of 1. H atoms are omitted for clarity. Color code: gray = C, red = O, pink = P, and orange = Re. S1
16. Figure S16. Molecular structure of 3. H atoms are omitted for clarity. Color code: gray = C, red = O, pink = P, green=cl and orange = Re. 17. Figure S17. Molecular structure of 4 (A), and 7 (B). H atoms are omitted for clarity. Color code: gray = C, red = O, pink = P, green=cl and orange = Re. 18. Scheme S1. Synthesis of Bicyclic SCCs 9-10 and III. 19. Figure S18. Calculated UV-vis spectra of complexes in THF solvent model (except complexes I and II ). 20. Figure S19. Frontier molecular orbitals involved in TDDFT transition of 1-8. 21. Table S1. Crystal Data for the Structural Determination of Complexes 1-5 and 7. 22. Table S2. Crystal Data for the Structural Determination of Complexes 8-10. 23. Table S3. Selected Bond Distances (Å) and Angles (deg) of P=O Re CO(trans) and DHBQ/thq unit in the Complexes 24. Table S4. Selected singlet excited state transitions for 1 as obtained from TDDFT calculations in the THF. 25. Table S5. Selected singlet excited state transitions for 2 as obtained from TDDFT calculations in the THF. 26. Table S6. Selected singlet excited state transitions for 3 as obtained from TDDFT calculations in the THF. 27. Table S7. Selected singlet excited state transitions for 4 as obtained from TDDFT calculations in the THF. 28. Table S8. Selected singlet excited state transitions for 5 as obtained from TDDFT calculations in the THF. 29. Table S9. Selected singlet excited state transitions for 6 as obtained from TDDFT calculations in the THF. 30. Table S10. Selected singlet excited state transitions for 7 as obtained from TDDFT calculations in the THF. 31. Table S11. Selected singlet excited state transitions for 8 as obtained from TDDFT calculations in the THF. 32. Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 1. 33. Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 2. 34. Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 3. 35. Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 4. 36. Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 5. 37. Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 6. S2
38. Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 7. 39. Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 8. S3
Figure S1. The 31 P-{ 1 H} NMR spectra of free ligand and 1 in dmso d 6. S4
Figure S2. The 31 P-{ 1 H} NMR spectra of free ligand, 2 and 5 in dmso d 6. S5
Figure S3. The 31 P-{ 1 H} NMR spectra of free ligand, 3 and 6 in dmso d 6. S6
Figure S4. The 31 P-{ 1 H} NMR spectra of free ligand, 4 and 7 in dmso d 6. S7
Figure S5. The 31 P-{ 1 H} NMR spectra of free ligand and 8 in dmso d 6. S8
Figure S6. The 31 P-{ 1 H} NMR spectra of free ligand and 9 in dmso d 6. S9
Figure S7. The 31 P-{ 1 H} NMR spectra of free ligand and 10 in dmso d 6. S10
Figure S8. The 1 H NMR spectra of free ligand and 1 in dmso d 6 (*= solvents and solvent water peaks). S11
Figure S9. The 1 H NMR spectra of free ligand, 2 and 5 in dmso d 6 (*= solvent water peaks). S12
Figure S10. The 1 H NMR spectra of free ligand, 3 and 6 in dmso d 6 (*= solvent water peaks). S13
Figure S11. The 1 H NMR spectra of free ligand, 4 and 7 in dmso d 6. S14
Figure S12. The 1 H NMR spectra of free ligand and 8 in dmso d 6 (*= solvent peaks). S15
Figure S13. The 1 H NMR spectra of free ligand and 9 in dmso d 6 (*= solvent water peaks). S16
Figure S14. The 1 H NMR spectra of free ligand and 10 in dmso d 6 (*= solvent water peaks). S17
Figure S15. Molecular structure of 1. H atoms are omitted for clarity. Color code: gray = C, red = O, pink = P, and orange = Re. S18
Figure S16. Molecular structure of 3. H atoms are omitted for clarity. Color code: gray = C, red = O, pink = P, green=cl and orange = Re. S19
A B Figure S17. Molecular structure of 4 (A), and 7 (B). H atoms are omitted for clarity. Color code: gray = C, red = O, pink = P, green=cl and orange = Re. S20
Scheme S1. Synthesis of Bicyclic SCCs 9-10 and III. S21
0.3 0.3 ε (M 1 cm 1 ) 3x10 4 2x10 4 1x10 4 1 I 0.2 0.1 ƒ ε (M 1 cm 1 ) 3x10 4 2x10 4 1x10 4 4 2 0.2 0.1 ƒ 0 0.0 200 300 400 500 600 700 Wavelength (nm) 0 0.0 200 300 400 500 600 700 Wavelength (nm) 0.3 3x10 4 5x10 4 0.3 ε (M 1 cm 1 ) 2x10 4 1x10 4 5 3 0.2 0.1 ƒ ε (M 1 cm 1 ) 4x10 4 3x10 4 2x10 4 1x10 4 7 4 0.2 0.1 ƒ 0 0.0 200 300 400 500 600 700 Wavelength (nm) 0 0.0 200 300 400 500 600 700 Wavelength (nm) ε (M 1 cm 1 ) 6x10 4 5x10 4 4x10 4 3x10 4 2x10 4 8 II 0.6 0.5 0.4 0.3 ƒ 0.2 1x10 4 0.1 0 0.0 200 300 400 500 600 700 Wavelength (nm) Figure S18. Calculated UV-vis spectra of complexes in THF solvent model (except complexes I and II ). S22
Figure S19. Frontier molecular orbitals involved in TDDFT transition of 1-8. S23
Table S1. Crystal Data for the Structural Determination of Complexes 1-5 and 7 1 2 3 (C 7 H 8 ) 3 4 5 7 chemical formula C 40 H 30 O 12 P 2 Re C 39 H 26 Cl 2 O 12 P 2 Re 2 C 65 H 52 Cl 2 O 12 P 2 Re 2 C 28 H 28 Cl 2 O 16 P 2 C 39 H 28 O 12 P 2 Re 2 C 28 H 30 O 15.10 P 2 Re 2 2 Re 2 formula weight 1136.98 1191.84 1530.30 1125.74 1122.95 1042.39 crystal system monoclinic monoclinic triclinic monoclinic monoclinic monoclinic space group P2 1 /c P 2 1 /n Pī P2 1 /c P2 1 /n P2 1 /m a (Å) 9.8671(5) 12.0295(12) 12.8560(9) 11.7043(5) 12.1889(10) 8.0232(9) b (Å) 20.7668(12) 18.084(2) 15.6925(12) 16.5825(8) 17.1050(16) 27.507(3) c (Å) 23.2672(13) 23.397(2) 17.3516(14) 19.0259(9) 23.904(2) 8.3620(11) α (deg) 90 90 112.588(2) 90 90 90 β (deg) 97.572(2) 94.356(4) 92.390(3) 95.086(5) 93.659(3) 101.470(4) γ (deg) 90 90 111.274(2) 90 90 90 V (Å 3 ) 4726.1(4) 5075.2(9) 2944.3(4) 3678.1(3) 4973.68(8) 1808.6(4) Z 4 4 2 4 4 2 T (K) 296(2) 296(2) 100(2) 293(2) 296(2) 293(2) λ (Å) 0.71073 0.71073 0.71073 0.71073 0.71073 0.71073 D calc (g cm 3 ) 1.598 1.560 1.726 2.033 1.500 1.914 µ (mm 1 ) 5.238 4.984 4.316 6.877 4.976 6.840 R 1 [I > 2σ(I)] a 0.0543 0.0837 0.0654 0.0808 0.0426 0.0899 wr 2 (all data) b 0.1380 0.2181 0.1745 0.2503 0.1215 0.2555 GooF 0.913 1.143 1.053 1.110 1.111 1.120 a R 1 = Σ F o F c /Σ F o ; b wr 2 = {Σ[w(F o 2 F c 2 ) 2 ]/Σ[w(F o 2 ) 2 ]} 1/2 S24
Table S2. Crystal Data for the Structural Determination of Complexes 8-10 8 9 10 chemical formula C 42 H 38 O 32 P 4 Re 4 C 72 H 52 O 22 P 4 Re 4 C 82 H 56 O 22 P 4 Re 4 formula weight 1923.40 2137.81 2261.94 crystal system monoclinic monoclinic triclinic space group P2 1 /n P2 1 /n Pī a (Å) 14.784(3) 18.719(6) 13.9456(9) b (Å) 14.043(3) 18.770(6) 16.6312(11) c (Å) 15.085(4) 21.409(7) 18.1568(12) α (deg) 90 90 65.707(3) β (deg) 110.250(9) 105.873(5) 79.960(3) γ (deg) 90 90 86.282(3) V (Å 3 ) 7235(4) 7235(4) 3779.4(4) Z 4 4 2 T (K) 296(2) 150(2) 100(2) λ (Å) 0.71073 0.71075 0.71073 D calc (g cm 3 ) 2.174 1.963 1.988 µ (mm 1 ) 8.412 6.834 6.548 R 1 [I > 2σ(I)] a 0.0381 0.0596 0.0364 wr 2 (all data) b 0.0892 0.1527 0.0792 GooF 1.019 1.084 1.023 a R 1 = Σ F o F c /Σ F o ; b wr 2 = {Σ[w(F o 2 F c 2 ) 2 ]/Σ[w(F o 2 ) 2 ]} 1/2 S25
Table S3. Selected Bond Distances (Å) and Angles (deg) of P=O Re CO(trans) and DHBQ/thq unit in the Complexes Compounds Free ligand 1 2 3 4 5 7 8 9 10 P=O 1.497;1.485 (L 1 ) 1.482(2); 1.488(2) (L 2 ) 1.466 (L 3 ) 1.485(7) 1.496(7) Re O(P) 2.152(6) 2.151(7) Re C(O) 1.890(14) 1.877(14) C O 1.150(13) 1.170(14) P Ο Ο Re 151.2(4) 143.5(5) (P)Ο Ο Re C 172.9(5) 173.4(4) C C of CA 2- / DHBQ 2 /thq 4 1.515(13) 1.389(14) 1.383(14) 1.500(13) 1.372(13) 1.370(13) 1.513(9) 1.506(10) 2.149(9) 2.147(8) 1.91(3) 1.899(16) 1.15(3) 1.138(19) 140.7(6) 138.8(5) 171.9(7) 173.1(6) 1.39(3) 1.36(2) 1.53(2) 1.41(3) 1.32(3) 1.49(3) 1.512(8) 1.509(9) 2.168(8) 2.157(8) 1.876(15) 1.902(15) 1.180(17) 1.159(17) 135.5(5) 135.8(5) 172.1(5) 174.3(4) 1.370(17) 1.408(17) 1.386(17) 1.410(17) 1.508(15) 1.510(16) 1.482(13) 1.457(13) 2.158(12) 2.174(12) 1.91(2) 1.90(2) 1.13(2) 1.17(3) 137.3(7) 138.6(7) 174.3(7) 175.4(7) 1.40(2) 1.54(2) 1.34(2) 1.36(2) 1.541(19) 1.39(2) 1.497(5) 1.501(5) 2.163(4) 2.149(5) 1.893(9) 1.896(12) 1.136(11) 1.125(13) 141.5(3) 141.1(3) 171.9(3) 173.1(5) 1.523(9) 1.371(9) 1.365(10) 1.520(10) 1.390(9) 1.377(9) 1.460(13) 1.465(5) 1.452(7) 2.166(12) 2.169(5) 2.165(6) 1.87(3) 1.894(10) 1.890(13) 1.16(3) 1.152(11) 1.139(12) 143.1(8) 152.2(3) 158.7(4) 174.1(9) 175.8(4) 173.8(4) 1.384(7) 1.393(7) 1.381(7) 1.396(7) 1.501(7) 1.505(7) 1.375(11) 1.515(11) 1.381(11) 1.365(11) 1.520(11) 1.382(11) 1.476(8) 1.496(8) 1.493(8) 1.481(7) 2.150(8) 2.149(8) 2.156(7) 2.159(8) 1.883(14) 1.871(14) 1.903(14) 1.897(16) 1.173(15) 1.169(16) 1.153(15) 1.161(16) 147.3(6) 132.2(5) 149.9(5) 154.2(5) 169.9(5) 173.5(4) 171.9(4) 172.2(5) 1.357(15) 1.475(14) 1.400(14) 1.360(15) 1.421(15) 1.493(15) 1.502(4) 1.461(5) 1.507(4) 1.474(5) 2.167(4) 2.082(5) 2.098(5) 2.151(4) 1.882(6) 1.892(7) 1.895(6) 1.887(6) 1.152(8) 1.143(8) 1.148(8) 1.147(8) 146.7(2) 149.8(3) 141.5(2) 149.0(3) 173.7(2) 174.2(2) 168.7(2) 172.4(2) 1.421(15) 1.357(15) 1.475(14) 1.400(14) 1.360(15) 1.493(15) S26
C O of CA 2 / DHBQ 2 /thq 4 1.285(11) 1.250(11) 1.280(12) 1.281(11) 1.27(2) 1.256(15) 1.28(2) 1.27(2) 1.268(15) 1.271(13) 1.256(15) 1.259(14) 1.243(18) 1.261(18) 1.249(18) 1.266(18) 1.283(7) 1.268(8) 1.277(8) 1.260(8) 1.246(19) 1.27(2) 1.275(9) 1.270(9) 1.270(9) 1.273(10) 1.240(13) 1.398(12) 1.266(12) 1.273(13) 1.373(11) 1.285(12) 1.281(6) 1.366(6) 1.273(6) 1.287(6) 1.365(6) 1.268(6) S27
Table S4. Selected singlet excited state transitions for 1 as obtained from TDDFT calculations in the THF. Trans band Wavelength (nm) Oscillator strength (f) Major contribution [%] Character 2 539 0.2521 H 4 LUMO (29 %) H 1 LUMO (69%) Re (51%) CO (23%) DHBQ 2 (91 %) DHBQ 2 (19 %) 5 513 0.1952 H 4 LUMO (66%) H 1 LUMO (26%) 14 321 0.175 H 17 LUMO (11%) H 13 LUMO (78%) Re (57%) CO (25 %) DHBQQ 2 (91 %) DHBQ 2 (12 %) O=P P=O (98 %) DHBQ 2 (91 %) Table S5. Selected singlet excited state transitions for 2 as obtained from TDDFT calculations in the THF. Trans band Wavelength (nm) Oscillator strength (f) Major contribution [%] Character 2 546 0.2935 H 4 LUMO (26 %) H 1 LUMO (73%) Re (49%) CO (25%) CA 2 (91 %) CA 2 (24 %) 5 517 0.2067 H 4 LUMO (74%) H 1 LUMO (25%) Re (57%) CO (31 %) CA 2 (91 %) CA 2 (11 %) 14 332 0.0711 H 13 LUMO (92%) Re (11%) CA 2 (50 %) CA 2 (91 %) O=P P=O (36 %) S28
Table S6. Selected singlet excited state transitions for 3 as obtained from TDDFT calculations in the THF. Trans band Wavelength (nm) Oscillator strength (f) Major contribution [%] Character 2 565 0.2599 H 4 LUMO (17 %) H 1 LUMO (65%) Re (50%) CO (26%) CA 2 (91 %) CA 2 (20 %) 4 545 0.0554 H 3 LUMO (71%) H 2 LUMO (10%) 5 533 0.1394 H 4 LUMO (79%) H 1 LUMO (16%) Re (62%) CO (30 %) CA 2 (91 %) CA 2 (3 %) Re (58%) CO (31 %) CA 2 (91 %) CA 2 (9 %) 18 338 0.1602 H 17 LUMO (83%) Re (8%) CA 2- (43%) CA 2 (91 %) O=P P=O (47%) Table S7. Selected singlet excited state transitions for 4 as obtained from TDDFT calculations in the THF. Trans band Wavelength (nm) Oscillator strength (f) Major contribution [%] Character 2 544 0.1885 H 5 LUMO (36 %) H 1 LUMO (56%) Re (45%) CO (23 %) CA 2 (91 %) CA 2 (23 %) 6 519 0.2574 H 5 LUMO (49%) H 1 LUMO (29%) Re (56%) CO (30 %) CA 2 (91 %) CA 2 (11 %) 10 338 0.1271 H 9 LUMO (83%) Re (16%) CO (5 %) CA 2 (91 %) CA 2 (73 %) S29
Table S8. Selected singlet excited state transitions for 5 as obtained from TDDFT calculations in the THF. Trans band Wavelength (nm) Oscillator strength (f) Major contribution [%] Character 2 515 0.265 H 4 LUMO (29 %) H 1 LUMO (69%) Re (48%) CO (3%) DHBQ 2 (91 %) DHBQ 2 (24 %) 5 484 0.2498 H 4 LUMO (70%) H 1 LUMO (29%) 21 300 0.07 H 15 LUMO (71%) H 1 LUMO+2 (10%) Re (55%) CO (27 %) DHBQ 2 (91 %) DHBQ 2 (13 %) Re (9%) DHBQ 2 (26 %) DHBQ 2 (91 %) O=P P=O (63 %) Table S9. Selected singlet excited state transitions for 6 as obtained from TDDFT calculations in the THF. Trans band Wavelength (nm) Oscillator strength (f) Major contribution [%] Character 2 528 0.2415 H 4 LUMO (13 %) H 3 LUMO (18%) H 1 LUMO (61%) Re (49%) CO (26 %) DHBQ 2 (91 %) DHBQ 2 (21 %) 4 503 0.18 H 3 LUMO (72%) H 1 LUMO (21%) 18 316 0.1827 H 19 LUMO (22%) H 17 LUMO (59%) Re (60%) CO (30%) DHBQ 2 (91 %) DHBQ 2 (7 %) Re (11%) DHBQ 2 (52 %) DHBQ 2 (91 %) O=P P=O (33%) S30
Table S10. Selected singlet excited state transitions for 7 as obtained from TDDFT calculations in the THF. Trans band Wavelength (nm) Oscillator strength (f) Major contribution [%] Character 2 509 0.14 H 5 LUMO (49 %) H 1 LUMO (41%) Re (52%) CO (28 %) DHBQ 2 (91 %) DHBQ 2 (12 %) 10 310 0.1013 H 11 LUMO (24%) H 10 LUMO (29%) H 9 LUMO (35%) Re (18%) DHBQ 2 (69 %) DHBQ 2 (91 %) O=P P=O (8%) 12 306 01048 H 11 LUMO (57%) H 9 LUMO (31%) Re (13%) DHBQ 2 (80 %) (91 %) O=P P=O (3%) DHBQ 2 Table S11. Selected singlet excited state transitions for 8 as obtained from TDDFT calculations in the THF. Trans band Wavelength (nm) Oscillator strength (f) Major contribution [%] Character 4 522 0.1738 H 5 LUMO+1 (23 %) H 4 LUMO (24%) H 3 LUMO (17%) H 2 LUMO+1 (16%) Re (56%) CO (31 %) DHBQ 2 (91 %) DHBQ 2 (13 %) 10 496 0.3738 H 7 LUMO (31%) H 6 LUMO+1 (28%) H 3 LUMO (17%) H 2 LUMO+11 (16%) Re (58%) CO (31%) DHBQ 2 (91 %) DHBQ 2 (9%) 12 494 0.2245 H 9 LUMO+1 (37%) H 8 LUMO (39%) H 3 LUMO (11%) Re (59%) CO (31%) DHBQ 2 (91 %) DQ 2 (8%) 34 312 0.2256 H 21 LUMO (21%) H 20 LUMO+1 (21%) H 17 LUMO (23%) Re (17%) DHBQ 2 (69 %) DHBQ 2 (91 %) O=P P=O (8%) S31
H 16 LUMO+1 (26%) Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 1. 75 4.053342000-1.707090000-0.699854000 75-4.053592000-1.707065000 0.699746000 15 3.449318000 1.673843000 0.368657000 15-3.448525000 1.674002000-0.368804000 8 2.544441000-1.844986000 0.896161000 8-2.093751000-1.800049000 1.680894000 8 2.093430000-1.799584000-1.680962000 8-2.544762000-1.846298000-0.896230000 8-3.502914000 0.448084000 0.534869000 8 3.504297000 0.448677000-0.536060000 8 6.582426000-1.529224000 1.052619000 6-1.061567000-1.831808000 0.950766000 8 4.501671000-4.738350000-0.941301000 6 0.249146000-1.843043000 1.442883000 1 0.422311000-1.861098000 2.512544000 6 1.318313000-1.847581000 0.551794000 6-1.318652000-1.848185000-0.551874000 6 1.061235000-1.831568000-0.950845000 6-4.444706000 1.524273000-1.883650000 6 1.729298000 1.995873000 0.911871000 S32
1 1.470875000 1.180288000 1.594668000 1 1.718253000 2.915100000 1.506574000 8 5.709350000-1.203276000-3.245878000 6 4.011088000 3.132813000-0.561459000 6 0.726109000 2.054398000-0.248831000 1 0.916274000 2.942558000-0.860943000 1 0.883285000 1.190472000-0.900235000 6-4.011329000 3.132105000 0.562036000 6-0.249467000-1.843308000-1.442958000 1-0.422627000-1.861626000-2.512614000 6-1.728496000 1.996981000-0.911405000 1-1.470043000 1.182339000-1.595318000 1-1.717387000 2.917012000-1.504861000 8-6.582355000-1.528460000-1.053111000 6 5.115830000-1.412049000-2.276623000 6 4.445949000 1.523795000 1.883182000 8-4.503562000-4.737980000 0.942648000 8-5.709476000-1.200854000 3.245368000 6-0.725363000 2.053854000 0.249412000 1-0.915717000 2.940979000 0.862968000 1-0.882381000 1.188841000 0.899393000 6 4.283736000 5.522492000-0.826879000 1 4.155664000 6.530147000-0.445571000 6 4.885918000 5.314251000-2.067907000 1 5.226969000 6.162367000-2.652514000 6-3.845800000 4.436650000 0.076319000 1-3.383549000 4.612625000-0.890142000 6-6.268435000 2.210457000-3.318168000 1-7.103823000 2.872586000-3.519806000 6 4.610663000 2.929479000-1.808911000 1 4.724611000 1.920719000-2.187947000 6-5.520780000 2.378210000-2.155122000 1-5.783585000 3.167130000-1.460236000 6-5.643032000-1.585766000-0.382530000 6 5.047883000 4.020544000-2.557248000 1 5.513414000 3.856354000-3.523101000 6-4.612421000 2.927596000 1.808577000 1-4.726809000 1.918510000 2.186606000 6 3.846090000 4.436902000-0.074325000 1 3.385006000 4.611946000 0.892862000 6-5.115989000-1.410630000 2.276296000 6 5.642931000-1.586254000 0.382250000 6 4.338905000-3.599285000-0.855162000 6 5.522825000 2.376976000 2.153876000 1 5.785860000 3.165538000 1.458676000 6-4.138134000 0.488916000-2.781314000 1-3.344859000-0.217314000-2.560097000 6-4.340251000-3.599042000 0.855919000 6-5.952354000 1.190248000-4.211387000 1-6.540443000 1.057848000-5.113514000 6-4.891219000 0.328272000-3.939217000 1-4.656708000-0.481269000-4.621842000 S33
6 4.139071000 0.488889000 2.781262000 1 3.345159000-0.216802000 2.560637000 6 5.954561000 1.189209000 4.210221000 1 6.543018000 1.056598000 5.112077000 6-5.050607000 4.017945000 2.557378000 1-5.517305000 3.852841000 3.522511000 6-4.284411000 5.521531000 0.829345000 1-4.155912000 6.529539000 0.449117000 6-4.888097000 5.312118000 2.069437000 1-5.229879000 6.159674000 2.654428000 6 6.270944000 2.208958000 3.316579000 1 7.106942000 2.870503000 3.517603000 6 4.892633000 0.327975000 3.938827000 1 4.657858000-0.481215000 4.621776000 Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 2. Atom X Y Z 75-4.027800000-1.553118000-0.086278000 75 4.028179000-1.552393000-0.085436000 15-2.814375000 1.756768000 0.583478000 15 2.813839000 1.756877000 0.582226000 17 0.000531000-1.272833000-3.359904000 8-2.349445000-1.691651000-1.498944000 17 0.000243000-3.059557000 2.800211000 8-2.804447000 0.239652000 0.430686000 8 2.350426000-1.692192000-1.498826000 8-2.349787000-2.436856000 0.998377000 8 2.802879000 0.239594000 0.430062000 S34
8 2.350362000-2.437129000 0.998610000 6-1.209927000-1.905028000-0.997617000 6 1.210825000-1.905258000-0.997562000 6 0.000468000-1.757662000-1.680851000 6-1.209893000-2.335775000 0.468667000 6 1.210514000-2.335911000 0.468787000 6 0.000278000-2.573700000 1.126425000 6-1.270091000 2.271087000 1.434302000 1-1.303369000 3.357178000 1.570517000 1-1.286139000 1.813365000 2.428009000 6 2.837352000 2.589578000-1.033508000 8-5.940078000-1.324252000 2.317992000 6 4.221274000 2.389829000 1.543007000 6-2.838365000 2.589970000-1.031944000 6 1.269986000 2.271980000 1.433343000 1 1.286628000 1.815245000 2.427487000 1 1.303094000 3.358209000 1.568503000 6-0.000187000 1.844657000 0.678839000 1-0.000654000 2.284061000-0.321776000 1 0.000132000 0.761094000 0.551431000 6-4.221324000 2.389950000 1.544911000 8-6.015327000-0.065263000-1.908319000 8-5.317561000-4.236211000-0.859207000 6-5.246620000-1.405338000 1.399142000 8 5.938816000-1.323084000 2.320092000 6-5.288924000-0.636960000-1.211759000 6-4.838795000-3.229322000-0.567517000 6 5.450206000 2.591579000 0.897785000 1 5.537949000 2.443193000-0.172664000 6 4.136276000 2.569186000 2.930361000 1 3.203757000 2.399181000 3.456501000 6 6.569424000 2.974927000 1.629637000 1 7.517088000 3.120994000 1.122920000 6 6.473850000 3.161728000 3.007180000 1 7.348774000 3.457585000 3.576297000 6-2.615080000 1.830935000-2.186764000 1-2.469805000 0.758876000-2.118615000 6 3.027685000 3.975251000-1.134141000 1 3.217811000 4.571552000-0.246988000 6 2.615166000 1.829850000-2.188087000 1 2.471191000 0.757637000-2.119577000 6-3.030618000 3.975426000-1.132157000 1-3.221774000 4.571154000-0.244836000 6-5.451035000 2.589161000 0.900353000 1-5.539332000 2.439134000-0.169836000 6 5.246028000-1.404110000 1.400717000 8 6.015611000-0.062866000-1.906136000 6 5.257970000 2.958863000 3.656108000 1 5.183598000 3.094201000 4.729713000 8 5.320352000-4.234617000-0.857427000 6-2.589397000 2.457754000-3.431485000 1-2.422447000 1.863470000-4.322972000 S35
6-4.135378000 2.571916000 2.931849000 1-3.202152000 2.404180000 3.457472000 6-2.781185000 3.833248000-3.527780000 1-2.764787000 4.316314000-4.499285000 6 4.840595000-3.228090000-0.566131000 6 2.588827000 2.456241000-3.433011000 1 2.422689000 1.861477000-4.324324000 6-6.473692000 3.161497000 3.009602000 1-7.348523000 3.457278000 3.578907000 6 2.997653000 4.592079000-2.380158000 1 3.152737000 5.663211000-2.456040000 6 2.778821000 3.831950000-3.529741000 1 2.761890000 4.314663000-4.501410000 6-5.256992000 2.961406000 3.657868000 1-5.181912000 3.098776000 4.731173000 6-3.001202000 4.592689000-2.377970000 1-3.157811000 5.663615000-2.453513000 6-6.570135000 2.972322000 1.632444000 1-7.518392000 3.116379000 1.126275000 6 5.289277000-0.635192000-1.210018000 Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 3. Atom X Y Z 75 3.981111000-1.606999000 0.997813000 75-3.975810000-1.608253000-1.004493000 15-3.579800000 1.523908000 0.612103000 S36
15 3.576177000 1.529731000-0.604146000 17-0.781074000-1.885813000 3.103942000 17 0.787719000-1.863015000-3.112883000 8 1.951076000-1.706518000 1.826870000 8-1.945323000-1.697439000-1.834473000 8 3.303255000 0.454668000 0.448014000 8-3.303513000 0.451834000-0.441977000 8-2.601623000-2.010962000 0.670787000 8 2.608191000-2.001910000-0.680704000 8-6.649977000-1.634953000 0.526555000 8 6.664485000-1.622938000-0.517641000 8 5.389658000-0.664709000 3.566573000 8 4.525392000-4.544165000 1.727488000 8-4.513869000-4.541707000-1.753684000 8-5.388425000-0.651494000-3.565724000 6 5.661401000-1.589064000 0.053486000 6 0.987524000-1.825961000 1.028822000 6-5.653402000-1.599536000-0.055750000 6 0.367532000-1.878979000-1.417028000 6-1.362027000-1.930241000 0.436807000 6 4.890363000-1.037497000 2.594279000 6 4.534688000 4.185442000-0.531425000 1 4.450047000 4.196614000-1.613583000 6-6.920125000 1.091596000 2.977153000 1-7.922178000 1.503444000 3.031621000 6-0.981388000-1.820575000-1.037491000 6 6.052000000 1.563358000-1.962584000 1 6.373695000 2.314265000-1.251127000 6-4.361983000 3.026530000-1.575360000 1-4.095679000 2.140308000-2.138936000 6-6.044282000 1.539428000 1.992048000 1-6.375957000 2.292017000 1.287009000 6-4.317235000-3.439896000-1.477532000 6-4.751213000 1.007505000 1.906584000 6 0.951978000 4.112106000-0.744183000 1 1.692793000 4.660722000-1.316053000 6 2.028950000 1.972677000-1.521804000 1 2.345239000 2.561327000-2.387310000 1 1.640073000 1.029168000-1.914803000 6-0.000772000 2.029702000-0.001243000 1 0.004233000 0.945466000 0.008434000 6-4.355993000 0.005870000 2.807208000 1-3.381272000-0.460608000 2.727388000 6 4.760748000 1.025042000-1.891152000 6 1.368412000-1.925037000-0.446144000 6-2.030357000 1.980415000 1.519022000 1-2.344879000 2.575534000 2.380817000 1-1.636140000 1.041822000 1.918377000 6 0.974666000 2.713926000-0.733734000 6 5.122800000 5.315317000 1.518102000 1 5.484523000 6.200699000 2.030590000 6 4.201450000 3.035652000 0.198060000 S37
6-0.361241000-1.889144000 1.407979000 6-4.887593000-1.030282000-2.596510000 6-4.223823000 3.025236000-0.184084000 6-0.982755000 2.717927000 0.718625000 6 4.326612000-3.440891000 1.458790000 6 4.327801000 3.036705000 1.590505000 1 4.063892000 2.147646000 2.150757000 6 5.270056000-0.406559000-3.775282000 1 4.968145000-1.185147000-4.467254000 6-6.516809000 0.109384000 3.877612000 1-7.203625000-0.242117000 4.640449000 6 6.938538000 1.124347000-2.942104000 1 7.939100000 1.541070000-2.985781000 6 4.378044000 0.026083000-2.800195000 1 3.404652000-0.445003000-2.731352000 6-5.237392000-0.435692000 3.787931000 1-4.925807000-1.216338000 4.473266000 6 4.994762000 5.320033000 0.128659000 1 5.256684000 6.206217000-0.439905000 6-4.838502000 4.163160000-2.226034000 1-4.947736000 4.156805000-3.305134000 6 4.789660000 4.176463000 2.246198000 1 4.889764000 4.170021000 3.326187000 6-0.973339000 4.116251000 0.703514000 1-1.719741000 4.668256000 1.264653000 6 6.547716000 0.144767000-3.850892000 1 7.242857000-0.199746000-4.609355000 6-5.034456000 5.303349000-0.105802000 1-5.298354000 6.186994000 0.465794000 6-0.013950000 4.807952000-0.026663000 1-0.019190000 5.892920000-0.036659000 6-4.559769000 4.171868000 0.549232000 1-4.465578000 4.182940000 1.630625000 6-5.174429000 5.298734000-1.494124000 1-5.547569000 6.181621000-2.002710000 Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 4. S38
Atom X Y Z 75-4.070001000-1.415327000-0.108729000 75 4.155693000-1.326909000-0.016120000 17 0.021206000-2.198139000 3.031664000 17 0.068187000-0.786201000-3.224186000 15 3.668658000 2.194267000-0.187545000 15-3.920694000 2.141365000 0.197697000 8 2.409029000-1.191865000-1.341640000 8 2.384081000-1.703603000 1.208209000 8-2.318542000-1.770733000 1.155682000 8-2.295783000-1.209348000-1.384200000 8 4.668086000-4.315300000-0.530202000 8 6.322333000-0.626239000-2.089896000 8 6.210285000-1.343152000 2.277612000 8-4.487611000-4.401575000-0.713116000 8-6.147255000-0.715742000-2.269791000 8-6.223698000-1.537381000 2.090673000 8-3.511910000 0.701936000 0.376532000 8 3.540040000 0.798235000 0.364808000 8 5.200099000 2.648540000-0.371244000 8 3.062608000 2.448840000-1.630316000 8-3.879495000 2.602580000-1.335166000 8-5.400726000 2.524832000 0.644263000 6 0.056999000-1.154753000-1.517809000 6 1.260537000-1.301916000-0.824865000 6 1.247354000-1.619699000 0.667923000 6 0.032546000-1.795152000 1.336774000 6-1.172636000-1.648326000 0.644074000 6-1.158145000-1.315480000-0.846002000 6-4.336454000-3.282897000-0.486228000 6-5.391434000-0.988879000-1.437461000 6-5.434626000-1.503120000 1.249445000 6 4.481652000-3.196230000-0.333934000 6 5.529854000-0.897342000-1.292181000 6 5.462270000-1.349766000 1.398232000 6 3.429801000 1.690388000-2.816366000 1 2.935483000 2.192716000-3.643650000 1 4.510294000 1.715253000-2.954572000 1 3.066131000 0.669049000-2.724728000 6 2.854805000 3.447729000 0.846389000 1 3.322230000 3.365892000 1.829538000 1 3.180956000 4.404474000 0.439845000 6 1.337547000 3.366886000 0.934443000 6 0.572155000 4.191588000 0.084957000 S39
6-0.832217000 4.142448000 0.143411000 6-1.453302000 3.284472000 1.072765000 6-0.688768000 2.473656000 1.931977000 6 0.717781000 2.516319000 1.868684000 6-1.382225000 1.590430000 2.949602000 1-2.203900000 1.027917000 2.506637000 1-1.792962000 2.184387000 3.776074000 1-0.713461000 0.858755000 3.392857000 6 1.517696000 1.672350000 2.840604000 1 2.591909000 1.770637000 2.720781000 1 1.305924000 0.608563000 2.723624000 1 1.275583000 1.934528000 3.874980000 6 1.269827000 5.158693000-0.852271000 1 0.573683000 5.734964000-1.454439000 1 1.944195000 4.642244000-1.538058000 1 1.867212000 5.889478000-0.295340000 6-1.649120000 5.039813000-0.768735000 1-1.300174000 4.989101000-1.802033000 1-1.582177000 6.090083000-0.464346000 1-2.701644000 4.774566000-0.798309000 6-2.966505000 3.291558000 1.232603000 1-3.390222000 4.277570000 1.040914000 1-3.253077000 3.042920000 2.255175000 6 6.237322000 2.356315000 0.590183000 1 7.178080000 2.577747000 0.092531000 1 6.127184000 2.996592000 1.467897000 1 6.210584000 1.308330000 0.883345000 6-6.611882000 2.042148000 0.015184000 1-7.404239000 2.704714000 0.354294000 1-6.523418000 2.088414000-1.069558000 1-6.814243000 1.023087000 0.340029000 6-3.002726000 2.035624000-2.345391000 1-3.479468000 2.243683000-3.300232000 1-2.031332000 2.526742000-2.295843000 1-2.886161000 0.963299000-2.206837000 Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 5. S40
Atom X Y Z 75-4.019987000-1.690447000 0.000912000 75 4.020188000-1.690300000 0.000662000 15-2.815327000 1.662375000-0.486081000 15 2.815217000 1.662385000-0.485920000 8-2.348814000-1.864753000 1.412969000 8-2.813855000 0.139964000-0.453937000 8 2.813759000 0.139946000-0.454248000 8-2.347804000-2.521274000-1.122246000 8 2.349112000-1.864764000 1.412888000 8 2.348013000-2.521301000-1.122308000 6-1.203214000-2.060433000 0.897088000 6 0.000150000-1.934018000 1.590422000 1 0.000163000-1.674528000 2.642546000 6-4.219907000 2.377340000-1.394384000 6-1.203260000-2.437839000-0.581226000 6 2.840155000 2.372234000 1.188514000 6-1.269128000 2.238574000-1.292436000 1-1.288913000 1.865653000-2.321015000 1-1.296376000 3.332477000-1.337770000 6 1.203484000-2.060403000 0.897041000 6-2.840524000 2.372613000 1.188189000 8-5.925294000-1.378302000-2.401138000 6 4.219856000 2.377665000-1.393890000 8-6.017411000-0.283634000 1.878036000 6 5.456778000 2.495017000-0.742990000 1 5.552416000 2.232300000 0.304692000 6 1.203484000-2.437878000-0.581259000 8-5.289803000-4.408709000 0.671179000 6 0.000101000-2.654109000-1.250444000 1 0.000076000-2.920080000-2.300527000 6 1.269077000 2.238679000-1.292331000 1 1.296278000 3.332584000-1.337589000 1 1.288980000 1.865823000-2.320932000 6 4.125622000 2.705818000-2.752856000 1 3.185787000 2.607471000-3.284348000 8 5.925288000-1.378238000-2.401555000 6-4.818566000-3.387071000 0.417407000 6 6.574922000 2.939556000-1.440979000 1 7.528708000 3.018457000-0.930840000 6 6.470559000 3.273009000-2.789947000 1 7.344644000 3.616562000-3.333011000 6 5.246333000 3.156766000-3.444257000 1 5.164214000 3.408375000-4.496201000 6-0.000034000 1.743877000-0.578313000 S41
1-0.000071000 2.091257000 0.458003000 1 0.000005000 0.653383000-0.548355000 6 3.011511000 3.749117000 1.389900000 1 3.180868000 4.412442000 0.547201000 6-5.235734000-1.492137000-1.481876000 6-5.287214000-0.824906000 1.159453000 8 6.017595000-0.282885000 1.877354000 6 2.649326000 1.524907000 2.286379000 1 2.525061000 0.457944000 2.137459000 6-2.649172000 1.525566000 2.286184000 1-2.524311000 0.458653000 2.137398000 6-5.456946000 2.494687000-0.743702000 1-5.552693000 2.232211000 0.304033000 6-2.635139000 2.058116000 3.574420000 1-2.498050000 1.397235000 4.423413000 6 5.287430000-0.824430000 1.158930000 6 5.235780000-1.492033000-1.482250000 8 5.290349000-4.408317000 0.671295000 6-4.125510000 2.705233000-2.753396000 1-3.185584000 2.606887000-3.284736000 6-3.012774000 3.749414000 1.389374000 1-3.182542000 4.412502000 0.546572000 6 2.634956000 2.057265000 3.574689000 1 2.498289000 1.396171000 4.423588000 6 2.991082000 4.271950000 2.678415000 1 3.130702000 5.336981000 2.831211000 6 2.803338000 3.425206000 3.771324000 1 2.795365000 3.833733000 4.776562000 6 4.818997000-3.386787000 0.417315000 6-2.804435000 3.425972000 3.770850000 1-2.796788000 3.834651000 4.776029000 6-2.992719000 4.272438000 2.677817000 1-3.133053000 5.337397000 2.830468000 6-6.470507000 3.272131000-2.790976000 1-7.344558000 3.615438000-3.334251000 6-5.246168000 3.155905000-3.445071000 1-5.163903000 3.407309000-4.497053000 6-6.575037000 2.938935000-1.441955000 1-7.528911000 3.017832000-0.931980000 Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 6. S42
Atom X Y Z 75 3.975140000-1.712147000 0.977479000 75-3.972123000-1.710521000-0.982570000 15-3.581258000 1.425237000 0.639695000 15 3.582211000 1.429624000-0.632291000 8 1.955841000-1.796171000 1.820993000 8-1.953123000-1.790876000-1.828051000 8 3.328457000 0.371175000 0.437802000 8-3.322836000 0.368920000-0.431314000 8-2.599872000-2.096679000 0.692731000 8 2.603431000-2.088085000-0.701210000 8-6.652552000-1.729498000 0.541175000 8 6.657256000-1.724982000-0.543444000 8 5.386306000-0.790581000 3.553665000 8 4.498518000-4.656099000 1.687370000 8-4.499659000-4.649627000-1.709543000 8-5.384396000-0.771991000-3.552032000 6 5.654640000-1.694494000 0.030527000 6 0.985480000-1.917430000 1.020165000 6-5.650523000-1.696913000-0.033725000 6 0.358993000-1.977514000-1.423711000 6-1.353804000-2.017087000 0.446343000 6 4.887324000-1.156356000 2.577509000 6 4.527980000 4.092725000-0.612901000 1 4.381883000 4.104768000-1.688559000 6-6.819300000 0.994138000 3.151145000 1-7.801014000 1.437834000 3.278157000 6-0.982447000-1.914186000-1.027934000 6 5.991540000 1.476241000-2.115809000 1 6.324774000 2.269470000-1.457769000 6-4.467366000 2.932855000-1.503154000 1-4.234664000 2.045111000-2.079064000 6-5.980820000 1.455552000 2.139678000 1-6.321998000 2.249892000 1.487119000 6-4.306942000-3.544173000-1.441365000 6-4.715485000 0.883475000 1.959674000 6 0.953103000 4.016282000-0.744847000 1 1.692501000 4.565072000-1.318273000 6 2.022275000 1.873559000-1.528198000 1 2.327487000 2.454104000-2.403198000 1 1.628275000 0.925183000-1.904466000 S43
6 0.001058000 1.933580000-0.000574000 1 0.005428000 0.849458000 0.008525000 6-4.311975000-0.172505000 2.791849000 1-3.366825000-0.675363000 2.624147000 6 4.727373000 0.898284000-1.946917000 6 1.357097000-2.012576000-0.454544000 6-2.020151000 1.881895000 1.526543000 1-2.323801000 2.468804000 2.397891000 1-1.621427000 0.938080000 1.909147000 6 0.974887000 2.618079000-0.734812000 6 5.225197000 5.224220000 1.401112000 1 5.611513000 6.110789000 1.893211000 6 4.239933000 2.941331000 0.133166000 6-0.355782000-1.984695000 1.415664000 6-4.885065000-1.144548000-2.578579000 6-4.255532000 2.932097000-0.121144000 6-0.978710000 2.622399000 0.721617000 6 4.307788000-3.548705000 1.425800000 6 4.443293000 2.942713000 1.516489000 1 4.213620000 2.052729000 2.090194000 6 5.185579000-0.603018000-3.790076000 1 4.877558000-1.425757000-4.426184000 6-6.405993000-0.041441000 3.984492000 1-7.063923000-0.403482000 4.767571000 6 6.838797000 1.022465000-3.123445000 1 7.819517000 1.470706000-3.241911000 6 4.333692000-0.155624000-2.786455000 1 3.389160000-0.662646000-2.627830000 6-5.155155000-0.627618000 3.799357000 1-4.839470000-1.451848000 4.429750000 6 5.020223000 5.228833000 0.020935000 1 5.246438000 6.116300000-0.560811000 6-4.973018000 4.070896000-2.128876000 1-5.139370000 4.063988000-3.200665000 6 4.936760000 4.083999000 2.145963000 1 5.096505000 4.077713000 3.218764000 6-0.969125000 4.020712000 0.707200000 1-1.713755000 4.573030000 1.270281000 6 6.435368000-0.011200000-3.963967000 1 7.100073000-0.367199000-4.744085000 6-5.051424000 5.213994000-0.002722000 1-5.280160000 6.099565000 0.580926000 6-0.010994000 4.712280000-0.024878000 1-0.015787000 5.797280000-0.034461000 6-4.547165000 4.081082000 0.627349000 1-4.394212000 4.093689000 1.702074000 6-5.265004000 5.208620000-1.381607000 1-5.660748000 6.092647000-1.870770000 1-0.604620000-2.011514000 2.470164000 1 0.607961000-1.998612000-2.478315000 S44
Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 7. Atom X Y Z 75-4.082169000-1.481310000 0.016579000 15-3.751387000 2.046798000-0.231747000 8-2.318368000-1.753842000 1.267894000 8-2.340948000-1.324065000-1.310667000 8-3.544017000 0.676856000 0.359263000 8-6.144666000-1.514104000 2.304235000 8-6.261515000-0.914730000-2.086953000 8-4.480680000-4.497184000-0.425111000 8-5.305672000 2.429510000-0.388736000 8-3.197423000 2.280271000-1.699818000 6-1.176168000-1.671675000 0.720040000 6-1.187122000-1.405155000-0.780827000 6 0.010719000-1.270639000-1.480946000 1 0.003423000-1.085826000-2.548456000 6 0.030871000-1.811170000 1.400822000 1 0.037808000-2.026623000 2.462275000 6-2.968772000 3.370949000 0.737918000 1-3.334035000 4.304935000 0.310276000 1-3.419281000 3.294575000 1.729684000 6-1.450070000 3.338723000 0.813310000 6-0.704156000 4.111778000-0.094214000 6-1.404286000 4.970014000-1.129982000 1-2.265321000 4.464968000-1.562772000 1-0.749353000 5.224008000-1.960238000 1-1.751551000 5.918291000-0.699900000 6-0.809905000 2.564406000 1.799802000 S45
6-1.621990000 1.825938000 2.844794000 1-1.030183000 1.586241000 3.725013000 1-2.042956000 0.894116000 2.458439000 1-2.460168000 2.429003000 3.202478000 6-6.302343000 2.138199000 0.614535000 1-7.264816000 2.307063000 0.138124000 1-6.190059000 2.815600000 1.463761000 1-6.229720000 1.104140000 0.946357000 6-5.393719000-1.514720000 1.425952000 6-5.463921000-1.134688000-1.277163000 6-4.337784000-3.366294000-0.256531000 6-3.526852000 1.445205000-2.842375000 1-3.075213000 1.938890000-3.699191000 1-4.607730000 1.393425000-2.968862000 1-3.100086000 0.453347000-2.704644000 15 3.721849000 2.087730000-0.061947000 8 3.571921000 0.665011000 0.408018000 8 5.259460000 2.548663000-0.163864000 8 3.169321000 2.418066000-1.510555000 6 2.863036000 3.276532000 1.013632000 1 3.288276000 4.251101000 0.776085000 1 3.195945000 3.046852000 2.027093000 6 1.343149000 3.287904000 0.922428000 6 0.700549000 4.119508000-0.015079000 6 1.467310000 5.031348000-0.952847000 1 2.527946000 5.096572000-0.728450000 1 1.399275000 4.686958000-1.988636000 1 1.071550000 6.049626000-0.922628000 6 0.595759000 2.494135000 1.815348000 6 1.292708000 1.580979000 2.806332000 1 0.695374000 0.697680000 3.023148000 1 2.239227000 1.202840000 2.427939000 1 1.485218000 2.086318000 3.761496000 6 6.267855000 2.180085000 0.802027000 1 7.221104000 2.456531000 0.358426000 1 6.121217000 2.735188000 1.730992000 1 6.245797000 1.109574000 0.996894000 6 3.523703000 1.663346000-2.699857000 1 3.080041000 2.207045000-3.530064000 1 4.606768000 1.628218000-2.814695000 1 3.105817000 0.659992000-2.634532000 8 2.378234000-1.794855000 1.226787000 8 2.364483000-1.280728000-1.336767000 6 1.229392000-1.684078000 0.700945000 6 1.218888000-1.390560000-0.795451000 75 4.123396000-1.468149000-0.036672000 8 6.218131000-1.580731000 2.218936000 8 6.262753000-0.778440000-2.144356000 8 4.542993000-4.458049000-0.613458000 6 5.454746000-1.549810000 1.351993000 6 5.481839000-1.048864000-1.333687000 6 4.392340000-3.336777000-0.394558000 S46
Cartesian coordinates of the DFT/B3LYP/SDD optimized structure of 8. 75 5.476973000 2.389864000-0.313728000 75-2.173492000 5.325392000-0.356397000 15 3.576345000 0.277080000 1.947459000 15-2.593709000 2.488621000 1.910181000 8 4.129518000 3.783016000 0.708568000 8 3.683205000 2.567182000-1.563478000 8 4.161103000 0.876064000 0.695803000 8-0.729335000 4.195881000-1.558093000 8 4.669844000-0.412975000 2.884168000 8-0.241435000 5.504427000 0.654561000 8 2.855823000 1.282187000 2.948575000 8-2.180164000 3.396668000 0.783743000 6 2.291041000-0.944807000 1.559382000 1 2.793768000-1.783899000 1.073696000 1 1.929686000-1.331099000 2.514068000 6 1.134240000-0.441425000 0.719441000 6-0.039802000-0.053827000 1.365746000 1-0.077329000-0.114526000 2.449181000 6-1.176891000 0.381675000 0.684078000 6 2.977877000 3.970842000 0.204738000 6 2.714879000 3.254307000-1.114319000 8-3.850909000 6.848304000 1.729150000 8-4.686607000 4.550270000-1.955456000 S47
6 0.457679000 4.097213000-1.116651000 6-2.413804000 0.735102000 1.479303000 1-2.441221000 0.180848000 2.419625000 1-3.323208000 0.448470000 0.950938000 6 0.736318000 4.844391000 0.181538000 8 7.646452000 2.308413000 1.870486000 8 7.033018000 4.586801000-1.794394000 6 1.471352000 3.367608000-1.735335000 1 1.282425000 2.860817000-2.673575000 8-1.814304000 2.785940000 3.276354000 6 1.990078000 4.764769000 0.785353000 1 2.191003000 5.306445000 1.701980000 8 6.910816000 0.231488000-1.982335000 6-3.758101000 4.876872000-1.345593000 6 6.856371000 2.327959000 1.026880000 6 6.399717000 1.046882000-1.344072000 8-1.859944000 7.897673000-2.010462000 8-4.121767000 2.539701000 2.341553000 6-1.983351000 6.934964000-1.390720000 6-3.240644000 6.285561000 0.923858000 6 3.575367000 2.315795000 3.675544000 1 2.849635000 2.751024000 4.357844000 1 4.393004000 1.869106000 4.239999000 1 3.942049000 3.067244000 2.978006000 6 6.454784000 3.758703000-1.239800000 6 5.815918000-1.159059000 2.395982000 1 6.581087000-1.066738000 3.162537000 1 5.536623000-2.204056000 2.270147000 1 6.177969000-0.736756000 1.459507000 6-0.537293000 3.464998000 3.373534000 1-0.420177000 3.711755000 4.426408000 1 0.262372000 2.796168000 3.054715000 1-0.536029000 4.369054000 2.768351000 6-4.731843000 3.543836000 3.188870000 1-5.744377000 3.193263000 3.368787000 1-4.184355000 3.617119000 4.127808000 1-4.752218000 4.507805000 2.682771000 15-3.576311000-0.277114000-1.947530000 15 2.593716000-2.488717000-1.910235000 8-4.161089000-0.876005000-0.695841000 8-4.669794000 0.412887000-2.884299000 8-2.855790000-1.282293000-2.948571000 8 2.180203000-3.396708000-0.783743000 6-2.290997000 0.944780000-1.559499000 1-2.793718000 1.783881000-1.073823000 1-1.929640000 1.331057000-2.514190000 S48
6-1.134197000 0.441400000-0.719554000 6 0.039842000 0.053794000-1.365859000 1 0.077368000 0.114490000-2.449294000 6 1.176930000-0.381713000-0.684192000 6 2.413830000-0.735177000-1.479416000 1 2.441244000-0.180959000-2.419760000 1 3.323243000-0.448540000-0.951070000 8 1.814274000-2.786099000-3.276373000 8 4.121755000-2.539819000-2.341660000 6-3.575330000-2.315929000-3.675502000 1-2.849597000-2.751185000-4.357783000 1-4.392966000-1.869264000-4.239978000 1-3.942017000-3.067345000-2.977931000 6-5.815857000 1.159022000-2.396170000 1-6.580996000 1.066725000-3.162758000 1-5.536530000 2.204009000-2.270329000 1-6.177965000 0.736742000-1.459706000 6 0.537192000-3.465030000-3.373478000 1 0.420027000-3.711849000-4.426332000 1-0.262400000-2.796099000-3.054688000 1 0.535854000-4.369048000-2.768237000 6 4.731820000-3.544021000-3.188905000 1 5.744351000-3.193461000-3.368864000 1 4.184318000-3.617381000-4.127829000 1 4.752203000-4.507949000-2.682729000 75-5.476951000-2.389763000 0.313778000 75 2.173458000-5.325433000 0.356398000 8-4.129536000-3.782960000-0.708514000 8-3.683159000-2.567065000 1.563487000 8 0.729333000-4.195896000 1.558101000 8 0.241392000-5.504433000-0.654546000 6-2.977892000-3.970797000-0.204697000 6-2.714856000-3.254231000 1.114336000 8 3.850869000-6.848369000-1.729138000 8 4.686581000-4.550368000 1.955476000 6-0.457679000-4.097195000 1.116664000 6-0.736346000-4.844378000-0.181517000 8-7.646456000-2.308336000-1.870412000 8-7.032997000-4.586631000 1.794541000 6-1.471326000-3.367548000 1.735341000 1-1.282377000-2.860742000 2.673569000 6-1.990115000-4.764755000-0.785310000 1-2.191064000-5.306446000-1.701923000 8-6.910677000-0.231290000 1.982358000 6 3.758066000-4.876916000 1.345598000 6-6.856396000-2.327911000-1.026788000 S49
6-6.399651000-1.046735000 1.344102000 8 1.859750000-7.897692000 2.010467000 6 1.983297000-6.935003000 1.390723000 6 3.240597000-6.285623000-0.923853000 6-6.454752000-3.758544000 1.239942000 S50