Engineering Tunable Single and Dual Optical Emission from Ru(II)-Polypyridyl Complexes Through Excited State Design Supplementary Information Julia Romanova 1, Yousif Sadik 1, M. R. Ranga Prabhath 1,, J. David Carey 1,2 and Peter D. Jarowski 1, * 1 Advanced Technology Institute, University of Surrey, Guildford, GU2 7XH, United Kingdom. 2 Department of Electrical and Electronic Engineering, University of Surrey, Guildford, GU2 7XH, United Kingdom. Table S1. TD-DFT/PBE0/PCM wavelengths, λ [nm] of all S 0 T n excitations above 400 nm in [Ru(bpy) 2 X] + complex ions. The theoretical results are obtained in acetonitrile by TD-DFT/PBE0 approach. 12PYAZ 13PYAZ 124PYAZ 12PZAZ 13PZAZ 124PZAZ S 0 T n T n λ T n λ T n λ T n λ T n λ T n λ 1 576 1 565 1 545 1 555 1 546 1 526 2 560 2 553 2 536 2 540 2 534 2 517 3 526 3 532 3 511 3 507 3 513 3 501 4 517 4 521 4 499 4 499 4 502 4 493 5 507 5 508 5 493 5 496 5 499 5 480 6 488 6 480 6 455 6 488 6 491 6 475 7 436 7 446 7 440 7 459 7 462 7 453 8 408 8 410 8 447 8 441 8 433 9 443 9 418 9 413 9 424 12 387 10 403 1
Romanova et al. J. Phys. Chem C 121, 2333 (2017) Supplementary Information S0S0 12PYAZ 1.388 S0S0 12PZAZ 1.388 1.388 1.388 1.354 1.354 1.356 1.355 1.391 1.392 1.391 1.391 1.340 1.339 1.441 1.383 S0 S0 13PYAZ 1.392 1.388 S0S0 13PZAZ 1.388 1.391 1.391 1.391 1.340 1.381 S0 S0 124PYAZ 1.321 1.353 S0 S0 124PZAZ 1.388 1.339 78.6 77.7 1.391 78.2 1.338 78.5 77.9 1.391 1.440 1.446 1.388 1.355 1.391 78.3 1.351 1.388 1.354 1.354 1.356 1.391 1.430 1.436 1.388 1.391 1.388 1.356 1.392 1.341 1.323 1.388 1.355 1.355 1.356 1.435 1.325 1.343 1.342 124PZAZ-Ph 124PZAZ-Ph 124PYAZ-CH3 124PYAZ-CH 3 78.7 (2) 1.327 (7) 72.4 (2) 78.4 (4) 1.353 (16) 78.0 (2) 1.446(8) 1.367(9) 1.349 (8) 1.347(18) 78.6 (4) 78.2 (4) 1.451(17) 1.362(16) Figure S1. Optimized bond lengths [Å] and N-Ru-N valence angles [ ] in S0 ground states of [Ru(bpy)2X]+ complex ions (12PYAZ, 13PYAZ, 124PYAZ, 12PZAZ, 13PZAZ and 124PZAZ). Bond lengths [Å] and N-Ru-N valence angles [ ] from X-ray measurements in 124PYAZ-CH3 (Ref.49, J. Chem. Soc. Dalton Trans. 1990, 2425 2431) and 124PZAZ-Ph (Ref.63, Dalton Trans. 2003, 2597 2602). The colored dot denotes the carbon atom to which CH3 or Ph (phenyl) group is attached. The mean average error between the calculated and experimentally measured Ru-N distances can be found in Table S6 and Table S7. 2
Table S2. MOs and CI coefficients for S 0 T n excitations in [Ru(bpy) 2 X] + complex ions. The results are obtained in acetonitrile by TD-DFT/PBE0 approach. λ [nm] (f) T 1 576 (d-π azo )-π L bpy * T 2 560 (d-π azo )-π bpy R * T 7 436 (d-π azo )-π azo * λ [nm] (f) T 1 565 (d-π azo )-π L bpy * T 2 553 (d-π azo )-π bpy R * T 12 387 (d-π azo )-π azo * λ [nm] (f) T 1 545 (d-π azo )-π L bpy * T 2 536 (d-π azo )-π bpy R * T 7 440 (d-π azo )-π azo * 12PYAZ MO involved CI coefficients 123 129 0.11100 127 128-0.26104 127 129 0.61526 126 128 0.18814 126 129 0.15440 127 128 0.58083 127 129 0.24516 124 131 0.19585 124 135 0.14881 125 131-0.21647 126 131 0.16757 127 130 0.17773 127 131 0.50757 13PYAZ MO involved CI coefficients 126 129 0.22763 127 128-0.31791 127 129 0.53951 125 128 0.15682 125 129 0.28232 126 128 0.24792 126 129 0.22989 127 128 0.44319 127 129 0.21150 126 131 0.23074 126 139-0.21367 127 130-0.13570 127 131 0.46489 127 134-0.11967 127 139-0.20242 127 142-0.10031 124PYAZ MO involved CI coefficients 124 129 0.10392 127 128-0.19215 127 129 0.63145 127 132-0.10062 126 128 0.24858 126 129 0.22054 127 128 0.56539 127 129 0.14706 124 130-0.15674 124 131 0.12322 124 135-0.11864 125 130-0.14962 127 130 0.48094 127 131-0.35985 λ [nm] (f) T 1 555 (d-π azo )-π L bpy * T 2 540 (d-π azo )-π bpy R * T 4 499 (d-π azo )-π azo * λ [nm] (f) T 1 546 (d-π azo )-π L bpy * T 2 534 (d-π azo )-π bpy R * T 8 441 (d-π azo )-π azo * λ [nm] (f) T 1 526 (d-π azo )-π L bpy * T 2 517 (d-π azo )-π bpy R * T 3 501 (d-π azo )-π azo * 12PZAZ MO involved CI coefficients 123 129 0.12058 127 128-0.26157 127 129 0.61011 126 128 0.19350 126 129 0.14765 127 128 0.56752 127 129 0.25587 127 130-0.12238 124 130 0.13803 125 130-0.17344 127 128 0.12442 127 130 0.61548 127 131-0.10834 13PZAZ MO involved CI coefficients 126 129 0.22677 127 128-0.30596 127 129 0.54231 125 128 0.17201 125 129 0.27110 126 128 0.26195 126 129 0.22705 127 128 0.43106 127 129 0.20223 126 130 0.32768 127 128 0.11501 127 130 0.58454 127 131-0.11690 124PZAZ MO involved CI coefficients 124 129 0.10454 127 128-0.19227 127 129 0.62178 126 128 0.24420 126 129 0.21444 127 128 0.50017 127 129 0.16639 127 130-0.25406 124 130-0.13163 125 130-0.10172 127 128 0.26178 127 130 0.60075 3
Figure S2. MOs associated with S 0 T n transitions in [Ru(bpy) 2 X] + complex ions. 12PYAZ 13PYAZ 124PYAZ 12PZAZ 13PZAZ 124PZAZ 131 131 130 130 130 130 LUMO+3 LUMO+3 LUMO+2 LUMO+2 LUMO+2 LUMO+2 129 LUMO+1 129 LUMO+1 129 LUMO+1 129 LUMO+1 129 LUMO+1 129 LUMO+1 128 LUMO 128 LUMO 128 LUMO 128 LUMO 128 LUMO 128 LUMO 127 HOMO 127 HOMO 127 HOMO 127 HOMO 127 HOMO 127 HOMO 4
Table S3. HOMO and LUMO energies [ev] of the bpy and isolated anionic ligands (S 0 ) calculated with PBE0/6-311G* in acetonitrile. 12PYAZ 13PYAZ 124PYAZ bpy LUMO -0.47-0.37-0.62-1.46 HOMO -5.40-5.07-5.74-7.12 E(HOMO/LUMO) 4.94 4.69 5.13 5.67 12PZAZ 13PZAZ 124PZAZ LUMO -1.04-0.95-1.18 HOMO -5.54-5.22-5.89 E(HOMO/LUMO) 4.50 4.27 4.70 Table S4. Orbital energies [ev] of the complex ions and the corresponding energy splitting. The results are for ground states (S 0 ) and are obtained with PBE0/6-311G* in acetonitrile. 12PYAZ 13PYAZ 124PYAZ LUMO+2/+3(π azo *) -1.46-1.38-1.67 LUMO (π R bpy *) -2.39-2.40-2.44 HOMO (d-π azo ) -5.74-5.86-5.93 E(HOMO/LUMO) 3.34 3.45 3.50 E(HOMO/LUMO+2/+3) 4.28 4.48 4.26 12PZAZ 13PZAZ 124PZAZ LUMO+2 (π azo *) -2.03-1.94-2.18 LUMO (π R bpy *) -2.45-2.45-2.49 HOMO (d-π azo ) -5.86-5.97-6.06 E(HOMO/LUMO) 3.41 3.52 3.57 E(HOMO/LUMO+2) 3.83 4.03 3.88 5
Table S5. MOs and CI coefficients for T n S 0 transitions in [Ru(bpy) 2 X] + complex ions. The λ [nm] (f) T 1 865 (d-π azo )-π L bpy * T 2 749 (d-π azo )-π bpy R * T 7 555 (d-π azo )-π azo * T 1 850 (d-π azo )-π bpy L * results are obtained in acetonitrile by TD-DFT/PBE0 approach. 12PYAZ MO involved CI coefficients 123 128 0.12859 127 128 0.67034 127 129 0.12093 125 128 0.11730 126 128-0.18110 127 128 0.65065 124 130-0.10493 127 128 0.10974 127 130 0.64697 127 131-0.13692 13PYAZ 127 128 0.66963 127 129 0.11453 λ [nm] (f) T 1 819 (d-π azo )-π L bpy * T 4 679 (d-π azo )-π azo */π bpy * T 1 808 (d-π azo )-π bpy L * 12PZAZ MO involved CI coefficients 123 128-0.13195 127 128 0.66796 127 129 0.11696 127 128 0.27680 127 129 0.44851 127 130-0.43919 13PYAZ 123 128 0.10143 127 128 0.66773 127 129 0.11143 T 1 780 (d-π azo )-π bpy L * 124PYAZ 124 128-0.10980 127 128 0.66662 127 129 0.11015 T 1 743 (d-π azo )-π bpy L * 124PZAZ 124 128 0.11394 127 128 0.66204 127 129 0.11231 T 3 659 (d-π azo )-π azo */π bpy * 127 128 0.49458 127 129 0.30767 127 130-0.35748 6
Figure S3. MOs associated with T 1 S 0 transitions in [Ru(bpy) 2 X] + complex ions. 12PYAZ 13PYAZ 124PYAZ 12PZAZ 13PZAZ 124PZAZ LUMO LUMO LUMO LUMO LUMO LUMO HOMO HOMO HOMO HOMO HOMO HOMO 7
Table S6. Optimized bond lengths [Å] in S 0 ground state of 124PYAZ. Bond lengths [Å] from X-ray measurements in 124PYAZ-CH 3 (Ref.49, J. Chem. Soc. Dalton Trans. 1990, 2425 2431); R exp(-) =R exp mean- exp Error; R exp(+) =R exp mean+ exp Error; MAE (mean average error). 124PYAZ 124PYAZ-CH 3 R th R exp(-) R exp mean R exp(+) exp Error R th -R exp(-) R th -R exp mean R th -R exp(+) Ru-N azo 2.045 2.045 2.050 2.055 0.005 0.000-0.005-0.010 Ru-N py 2.110 2.082 2.086 2.090 0.004 0.028 0.024 0.020 L Ru-N1 bpy L Ru-N2 bpy R Ru-N1 bpy R Ru-N2 bpy 2.077 2.056 2.060 2.064 0.004 0.021 0.017 0.013 2.065 2.052 2.056 2.060 0.004 0.013 0.009 0.005 2.059 2.037 2.042 2.047 0.005 0.022 0.017 0.012 2.064 2.051 2.055 2.059 0.004 0.013 0.009 0.005 MAE th/exp 0.016 0.012 0.008 Table S7. Optimized bond lengths [Å] in S 0 ground state of 124PYAZ. Bond lengths [Å] from X-ray measurements in 124PZAZ-Ph (Ref.63, Dalton Trans. 2003, 2597 2602); R exp(-) =R exp mean- exp Error; R exp(+) =R exp mean+ exp Error; MAE (mean average error). 124PZAZ 124PZAZ-Ph R th R exp(-) R exp mean R exp(+) exp Error R th -R exp(-) R th -R exp mean R th -R exp(+) Ru-N azo 2.046 2.041 2.051 2.061 0.010 0.005-0.005-0.015 Ru-N py 2.092 2.060 2.069 2.078 0.009 0.032 0.023 0.014 L Ru-N1 bpy L Ru-N2 bpy R Ru-N1 bpy R Ru-N2 bpy 2.078 2.053 2.064 2.075 0.011 0.025 0.014 0.003 2.069 2.036 2.046 2.056 0.010 0.033 0.023 0.013 2.061 2.026 2.036 2.046 0.010 0.035 0.025 0.015 2.067 2.033 2.042 2.051 0.009 0.034 0.025 0.016 MAE th/exp 0.027 0.018 0.008 8
XYZ coordinates of 12PYAZ, S 0 1 44-0.041379 0.045938-0.050436 2 7-1.757537 0.709924 0.879208 3 7-1.471922-1.148339-0.927917 4 7 0.456242-1.469362 1.285340 5 7 1.605827-0.797869-0.964054 6 7 1.240998 1.498310 0.762623 7 7-0.226572 1.577119-1.389750 8 6-1.814784 1.676690 1.805446 9 1-0.865792 2.106438 2.099748 10 6-3.004586 2.111220 2.362269 11 1-2.990532 2.897099 3.107826 12 6-4.192137 1.526081 1.943673 13 1-5.144056 1.841668 2.355252 14 6-4.141778 0.527460 0.985155 15 6-2.912525 0.134288 0.465081 16 6-2.750693-0.913645-0.548455 17 6-3.809367-1.630443-1.097748 18 6-3.556395-2.603460-2.050320 19 1-4.372993-3.167629-2.486182 20 6-2.242490-2.839107-2.432077 21 1-1.991460-3.588702-3.172789 22 6-1.235185-2.091851-1.848016 23 1-0.197946-2.238764-2.120798 24 6-0.205900-1.768162 2.411449 25 1-1.066184-1.149182 2.634748 26 6 0.173133-2.797762 3.254636 27 1-0.400736-2.993489 4.152404 28 6 1.287581-3.556496 2.922999 29 1 1.615921-4.370807 3.558742 30 6 1.977152-3.256890 1.759719 31 1 2.846594-3.839301 1.482723 32 6 1.542765-2.209061 0.953361 33 6 2.199233-1.820055-0.301583 34 6 3.339699-2.438337-0.805298 35 1 3.806768-3.251944-0.265439 36 6 3.878268-2.004937-2.005814 37 1 4.766617-2.478307-2.408217 38 6 3.260567-0.959618-2.679419 39 1 3.643568-0.587265-3.621916 40 6 2.130505-0.384058-2.125803 41 1 1.609266 0.431766-2.611140 42 6 1.969645 1.373339 1.880749 43 1 1.865247 0.434557 2.411695 44 6 2.804339 2.370240 2.350669 45 1 3.368627 2.213841 3.262037 46 6 2.150261 3.698921 0.472000 47 1 2.196739 4.608846-0.115158 48 6 1.325477 2.654970 0.049853 49 6 0.507973 2.687688-1.136998 50 6 0.277208 3.610125-2.161589 51 6-0.623999 2.946101-2.989103 52 7-0.919891 1.719656-2.510936 53 1-5.056575 0.060226 0.643995 54 1-4.826730-1.432299-0.785610 55 1 0.696080 4.598331-2.284217 56 1-1.078578 3.289926-3.909365 57 6 2.894131 3.557650 1.628860 58 1 3.538210 4.362301 1.967066 9
XYZ coordinates of 13PYAZ, S 0 1 44-0.039297 0.042948-0.054281 2 7-1.747543 0.731738 0.872675 3 7-1.486909-1.129315-0.935982 4 7 0.426922-1.481526 1.272897 5 7 1.602712-0.816897-0.963505 6 7 1.265042 1.473196 0.769080 7 7-0.214916 1.588959-1.400356 8 6-1.791737 1.701899 1.795961 9 1-0.836503 2.117195 2.090829 10 6-2.976009 2.156569 2.348518 11 1-2.951545 2.944505 3.091626 12 6-4.171683 1.589001 1.928700 13 1-5.119471 1.920993 2.336882 14 6-4.134937 0.587021 0.973147 15 6-2.910477 0.173156 0.457536 16 6-2.762762-0.880036-0.553001 17 6-3.830009-1.588869-1.096218 18 6-3.589703-2.568427-2.045392 19 1-4.413280-3.126535-2.475839 20 6-2.279409-2.819151-2.430494 21 1-2.038536-3.574890-3.168308 22 6-1.262605-2.079973-1.852914 23 1-0.227510-2.238874-2.127237 24 6-0.245853-1.773836 2.394790 25 1-1.092612-1.137236 2.619501 26 6 0.107561-2.817264 3.231951 27 1-0.473741-3.006092 4.126406 28 6 1.206310-3.598158 2.899222 29 1 1.514369-4.423787 3.530492 30 6 1.906544-3.305491 1.740677 31 1 2.764280-3.904724 1.462963 32 6 1.498591-2.242953 0.939943 33 6 2.170584-1.857462-0.307373 34 6 3.302935-2.492971-0.808155 35 1 3.748097-3.322345-0.273838 36 6 3.862181-2.055422-1.997646 37 1 4.744420-2.541914-2.397838 38 6 3.274283-0.987042-2.661804 39 1 3.676292-0.607979-3.593670 40 6 2.149944-0.396652-2.112252 41 1 1.653542 0.439595-2.588922 42 6 1.995119 1.324263 1.884435 43 1 1.877313 0.381204 2.405153 44 6 2.846281 2.300847 2.364099 45 1 3.410067 2.125641 3.272302 46 6 2.210738 3.662078 0.501162 47 1 2.272370 4.578175-0.075128 48 6 1.366189 2.635593 0.066291 49 6 0.549262 2.694492-1.113812 50 1-5.056286 0.133754 0.630685 51 1-4.844293-1.380036-0.781140 52 6 0.315183 3.623738-2.120100 53 1 0.736912 4.613742-2.240133 54 6-0.858640 1.894893-2.530585 55 7-0.571315 3.115325-3.007476 56 1-1.546908 1.210415-3.010087 57 6 2.952770 3.495622 1.653787 58 1 3.610212 4.286327 1.999498 10
XYZ coordinates of 124PYAZ, S 0 1 44-0.042486 0.039564-0.059035 2 7-1.766131 0.702045 0.863492 3 7-1.461878-1.176920-0.921349 4 7 0.466084-1.445555 1.300770 5 7 1.611490-0.807295-0.960906 6 7 1.235666 1.517459 0.737106 7 7-0.245746 1.562569-1.408584 8 6-1.832078 1.679050 1.777789 9 1-0.887084 2.118077 2.071219 10 6-3.026767 2.112956 2.325021 11 1-3.020375 2.907547 3.061301 12 6-4.208681 1.515851 1.908350 13 1-5.164177 1.831004 2.311837 14 6-4.148860 0.505611 0.962383 15 6-2.915330 0.113236 0.452631 16 6-2.742999-0.946951-0.546709 17 6-3.794798-1.679498-1.087725 18 6-3.532487-2.662679-2.027404 19 1-4.343936-3.239100-2.456721 20 6-2.216528-2.892554-2.404714 21 1-1.958450-3.649467-3.135414 22 6-1.215829-2.129976-1.828982 23 1-0.177144-2.272504-2.098246 24 6-0.194628-1.728605 2.431648 25 1-1.058615-1.111286 2.644123 26 6 0.190321-2.741654 3.292081 27 1-0.382753-2.925427 4.192814 28 6 1.308757-3.499676 2.973172 29 1 1.641203-4.301767 3.622127 30 6 1.997251-3.215478 1.805362 31 1 2.869745-3.797857 1.538203 32 6 1.557528-2.183722 0.981771 33 6 2.212588-1.811878-0.278890 34 6 3.358944-2.429498-0.769334 35 1 3.832644-3.228051-0.213156 36 6 3.894909-2.014842-1.977669 37 1 4.787865-2.487986-2.369912 38 6 3.268487-0.988884-2.672285 39 1 3.648299-0.631861-3.621909 40 6 2.133173-0.412568-2.130293 41 1 1.606527 0.388308-2.634100 42 6 1.977668 1.415779 1.847737 43 1 1.893464 0.483000 2.392405 44 6 2.803002 2.433510 2.293864 45 1 3.379653 2.295906 3.200581 46 6 2.109375 3.731379 0.409074 47 1 2.124794 4.628029-0.199099 48 6 1.301447 2.668565 0.018776 49 6 0.465762 2.670775-1.160976 50 7 0.278130 3.614545-2.090570 51 6-0.591593 2.999051-2.907603 52 7-0.936157 1.761050-2.536601 53 1-5.059613 0.029413 0.622969 54 1-4.814076-1.486038-0.779093 55 1-0.993107 3.456344-3.802617 56 6 2.869399 3.613927 1.560165 57 1 3.506129 4.430245 1.883278 11
XYZ coordinates of 12PZAZ, S 0 1 44-0.037766 0.052597-0.045687 2 7-1.786501 0.648723 0.874250 3 7-1.420002-1.184500-0.946285 4 7 0.496950-1.447991 1.294812 5 7 1.638759-0.747564-0.952642 6 7 1.185994 1.526711 0.775571 7 7-0.264454 1.582025-1.382543 8 6-1.886624 1.602363 1.810155 9 1-0.958045 2.065953 2.117818 10 6-3.095439 1.984164 2.364726 11 1-3.115810 2.761622 3.118810 12 6-4.256451 1.356880 1.933765 13 1-5.222082 1.629393 2.344047 14 6-4.161757 0.371447 0.965007 15 6-2.915640 0.033221 0.447046 16 6-2.708958-0.996568-0.576984 17 6-3.738039-1.739708-1.146690 18 6-3.443291-2.691577-2.108622 19 1-4.236595-3.275795-2.560734 20 6-2.118821-2.879907-2.478965 21 1-1.835819-3.611346-3.226184 22 6-1.142435-2.107662-1.875065 23 1-0.098469-2.217546-2.139035 24 6-0.158279-1.759052 2.421226 25 1-1.033781-1.161289 2.642871 26 6 0.245104-2.777270 3.267074 27 1-0.324150-2.984464 4.165138 28 6 1.376946-3.510037 2.937162 29 1 1.724285-4.314914 3.574764 30 6 2.060032-3.196795 1.773456 31 1 2.943492-3.758486 1.498419 32 6 1.601113-2.161457 0.964850 33 6 2.251001-1.757780-0.289388 34 6 3.404870-2.351585-0.791457 35 1 3.887493-3.156571-0.252450 36 6 3.937098-1.904902-1.990038 37 1 4.835800-2.359535-2.390989 38 6 3.300453-0.871405-2.663670 39 1 3.678141-0.489664-3.604468 40 6 2.157113-0.320455-2.112085 41 1 1.620018 0.484421-2.598323 42 6 1.925547 1.447266 1.888870 43 1 1.877813 0.520306 2.446789 44 6 2.709387 2.506620 2.309431 45 1 3.300859 2.424273 3.215224 46 7 2.772495 3.657045 1.632244 47 6 2.044793 3.735708 0.530623 48 1 2.087947 4.664697-0.030591 49 6 1.238677 2.687519 0.069762 50 6 0.433436 2.715670-1.118207 51 6 0.178862 3.638186-2.137649 52 6-0.695666 2.951199-2.973198 53 7-0.954339 1.711364-2.504611 54 1-5.055240-0.129169 0.615103 55 1-4.764657-1.577603-0.844360 56 1 0.566380 4.640009-2.250629 57 1-1.156378 3.286244-3.893375 12
XYZ coordinates of 13PZAZ, S 0 1 44-0.036544 0.049037-0.049753 2 7-1.777384 0.674873 0.865574 3 7-1.437591-1.164881-0.954152 4 7 0.463016-1.465635 1.278189 5 7 1.635189-0.767117-0.952313 6 7 1.213028 1.498708 0.785456 7 7-0.249279 1.597781-1.390950 8 6-1.864136 1.635907 1.795128 9 1-0.928000 2.082153 2.105485 10 6-3.068687 2.046140 2.338671 11 1-3.078197 2.828704 3.087684 12 6-4.239783 1.441768 1.902104 13 1-5.202497 1.738564 2.302266 14 6-4.159012 0.448359 0.940288 15 6-2.916180 0.079438 0.435307 16 6-2.723844-0.962029-0.580045 17 6-3.761415-1.703790-1.136196 18 6-3.479473-2.666964-2.090743 19 1-4.279723-3.250343-2.531485 20 6-2.158679-2.868580-2.467929 21 1-1.885955-3.609413-3.209683 22 6-1.172595-2.099329-1.876413 23 1-0.130586-2.220280-2.143513 24 6-0.206925-1.774856 2.396884 25 1-1.071318-1.161266 2.618349 26 6 0.169496-2.809376 3.235198 27 1-0.410494-3.013244 4.127140 28 6 1.288714-3.561934 2.906534 29 1 1.615111-4.379620 3.538870 30 6 1.986110-3.251579 1.750702 31 1 2.859986-3.828520 1.476426 32 6 1.554482-2.199562 0.948786 33 6 2.222243-1.796461-0.295737 34 6 3.369600-2.406203-0.793791 35 1 3.830489-3.227501-0.260414 36 6 3.923667-1.953413-1.980100 37 1 4.817525-2.420079-2.378049 38 6 3.316113-0.896407-2.644219 39 1 3.713512-0.506610-3.573549 40 6 2.176951-0.331932-2.097747 41 1 1.664082 0.493728-2.575359 42 6 1.953939 1.392311 1.896501 43 1 1.889596 0.459735 2.443506 44 6 2.757989 2.429820 2.328930 45 1 3.349470 2.326206 3.232428 46 7 2.840995 3.587997 1.663603 47 6 2.114932 3.694074 0.565619 48 1 2.175828 4.629028 0.015695 49 6 1.285668 2.666110 0.090793 50 6 0.481225 2.723951-1.090044 51 1-5.060611-0.033048 0.584233 52 1-4.784652-1.533533-0.826993 53 6 0.227017 3.656354-2.090521 54 1 0.620644 4.658997-2.198574 55 6-0.892868 1.896192-2.521511 56 7-0.637322 3.130150-2.985640 57 1-1.558160 1.197514-3.012428 13
XYZ coordinates of 124PZAZ, S 0 1 44-0.038624 0.046340-0.054057 2 7-1.801358 0.625872 0.856294 3 7-1.395405-1.232083-0.932875 4 7 0.523461-1.416716 1.311010 5 7 1.652059-0.739529-0.950524 6 7 1.164200 1.558673 0.747443 7 7-0.301153 1.562821-1.402256 8 6-1.921431 1.595049 1.773260 9 1-1.001904 2.075377 2.082430 10 6-3.140408 1.973060 2.308270 11 1-3.177516 2.763666 3.047810 12 6-4.289398 1.326168 1.875076 13 1-5.262676 1.597055 2.267954 14 6-4.173618 0.323256 0.926517 15 6-2.918085-0.012598 0.430850 16 6-2.688282-1.062082-0.568290 17 6-3.700431-1.842066-1.118075 18 6-3.385116-2.809260-2.058082 19 1-4.165443-3.422091-2.494537 20 6-2.057440-2.976322-2.426134 21 1-1.758708-3.718340-3.156530 22 6-1.097630-2.169979-1.840358 23 1-0.051570-2.264998-2.101409 24 6-0.127176-1.718520 2.442483 25 1-1.011693-1.130853 2.654232 26 6 0.291903-2.716318 3.304889 27 1-0.274307-2.917369 4.206199 28 6 1.434447-3.437248 2.986692 29 1 1.793516-4.226628 3.636994 30 6 2.113234-3.132576 1.818156 31 1 3.004859-3.685510 1.552039 32 6 1.638999-2.117754 0.992942 33 6 2.282716-1.725032-0.267743 34 6 3.448063-2.306183-0.757437 35 1 3.945764-3.090678-0.202282 36 6 3.972362-1.873245-1.964572 37 1 4.880004-2.318204-2.356028 38 6 3.316085-0.866534-2.659197 39 1 3.686102-0.496790-3.607737 40 6 2.162235-0.326788-2.118531 41 1 1.611061 0.456706-2.623283 42 6 1.917629 1.509680 1.852009 43 1 1.901280 0.589302 2.422276 44 6 2.679216 2.596780 2.249594 45 1 3.283045 2.538302 3.149140 46 7 2.706414 3.740788 1.562638 47 6 1.962761 3.789497 0.467215 48 1 1.968112 4.708178-0.111134 49 6 1.184673 2.714503 0.036750 50 6 0.360511 2.701129-1.144580 51 7 0.136835 3.642194-2.068658 52 6-0.700831 2.994511-2.892754 53 7-0.992797 1.739015-2.530587 54 1-5.058395-0.190645 0.573773 55 1-4.729681-1.698438-0.815733 56 1-1.118111 3.439014-3.786761 14
XYZ coordinates of 12PYAZ, T 1 1 44-0.069466 0.145799-0.084497 2 7-1.717563 0.637288 0.925403 3 7-1.420475-1.136078-0.984371 4 7 0.441689-1.436457 1.248374 5 7 1.667127-0.703953-0.950173 6 7 1.182620 1.613677 0.770628 7 7-0.224507 1.583149-1.416332 8 6-1.833630 1.626308 1.860454 9 1-0.909262 2.124464 2.125671 10 6-3.012704 1.971594 2.442268 11 1-3.036870 2.758332 3.186133 12 6-4.202647 1.277596 2.052630 13 1-5.157764 1.533035 2.497513 14 6-4.121141 0.296667 1.103861 15 6-2.882652-0.043847 0.514919 16 6-2.702331-1.018907-0.494548 17 6-3.722251-1.846239-1.023988 18 6-3.435035-2.742773-2.019234 19 1-4.218397-3.375307-2.423347 20 6-2.118404-2.836304-2.511740 21 1-1.850426-3.527625-3.300714 22 6-1.160360-2.015629-1.960022 23 1-0.134087-2.048369-2.307634 24 6-0.261321-1.752766 2.340772 25 1-1.125747-1.133854 2.544176 26 6 0.091148-2.803829 3.170604 27 1-0.510387-3.020497 4.044698 28 6 1.213622-3.554458 2.854720 29 1 1.521081-4.384378 3.480510 30 6 1.941928-3.230888 1.720942 31 1 2.818839-3.808219 1.459194 32 6 1.532870-2.164050 0.928764 33 6 2.227629-1.744605-0.296654 34 6 3.378188-2.357639-0.779692 35 1 3.820981-3.190754-0.250117 36 6 3.958113-1.894114-1.949715 37 1 4.855114-2.363888-2.336403 38 6 3.372438-0.826682-2.613643 39 1 3.786728-0.430704-3.532464 40 6 2.227795-0.259285-2.080961 41 1 1.730067 0.569542-2.567942 42 6 1.874335 1.516720 1.911232 43 1 1.760688 0.591181 2.462906 44 6 2.686154 2.535824 2.377129 45 1 3.224167 2.409652 3.308496 46 6 2.078366 3.810891 0.444372 47 1 2.135326 4.705606-0.163994 48 6 1.280005 2.747725 0.032598 49 6 0.494454 2.727057-1.181990 50 6 0.263336 3.595965-2.228617 51 6-0.618127 2.877952-3.060894 52 7-0.901009 1.674361-2.564124 53 1-5.017642-0.224524 0.788088 54 1-4.731457-1.768947-0.637659 55 1 0.658227 4.589013-2.380713 56 1-1.055580 3.192112-3.999095 57 6 2.787170 3.703461 1.628800 58 1 3.413432 4.521931 1.966059 15
XYZ coordinates of 12PYAZ, T 2 1 44-0.095779 0.052804-0.057013 2 7-1.848500 0.648121 0.881227 3 7-1.484469-1.176221-0.956020 4 7 0.391952-1.440486 1.259284 5 7 1.616678-0.712955-0.942995 6 7 1.247751 1.476479 0.715997 7 7-0.335699 1.564077-1.346327 8 6-1.928083 1.587235 1.829606 9 1-0.992315 2.042394 2.129421 10 6-3.132318 1.961293 2.399635 11 1-3.148880 2.725660 3.166447 12 6-4.294559 1.340228 1.964459 13 1-5.256196 1.607178 2.387452 14 6-4.215434 0.369725 0.978191 15 6-2.974870 0.037744 0.446428 16 6-2.771273-0.978979-0.592318 17 6-3.798306-1.711556-1.175627 18 6-3.493127-2.658644-2.140445 19 1-4.284541-3.235850-2.604559 20 6-2.167476-2.856623-2.498858 21 1-1.883674-3.588137-3.245169 22 6-1.191139-2.093708-1.881557 23 1-0.141539-2.204568-2.122942 24 6-0.371287-1.902776 2.279680 25 1-1.341522-1.432052 2.390823 26 6 0.042677-2.868328 3.152209 27 1-0.605224-3.180358 3.961739 28 6 1.339064-3.430065 2.975705 29 1 1.706719-4.186565 3.660323 30 6 2.110017-3.019088 1.924616 31 1 3.088386-3.457888 1.766723 32 6 1.634281-2.036020 1.023158 33 6 2.294903-1.629936-0.160670 34 6 3.559289-2.100064-0.594731 35 1 4.103333-2.810964 0.015641 36 6 4.091604-1.663544-1.777249 37 1 5.058566-2.028973-2.106234 38 6 3.371858-0.737513-2.565432 39 1 3.752074-0.376808-3.512806 40 6 2.157257-0.294384-2.099994 41 1 1.567116 0.421779-2.660664 42 6 2.026752 1.316389 1.791470 43 1 1.886807 0.397121 2.346974 44 6 2.950813 2.268917 2.182904 45 1 3.554666 2.098959 3.065675 46 6 2.277580 3.596775 0.307216 47 1 2.351503 4.487359-0.305289 48 6 1.365175 2.601675-0.033613 49 6 0.467564 2.655868-1.165929 50 6 0.123236 3.601197-2.116111 51 6-0.913208 2.979131-2.832126 52 7-1.187580 1.762588-2.350224 53 1-5.113769-0.123302 0.630964 54 1-4.827715-1.547284-0.885091 55 1 0.534530 4.587980-2.266195 56 1-1.469620 3.364337-3.676206 57 6 3.076424 3.428144 1.425044 58 1 3.791923 4.193813 1.704020 16
XYZ coordinates of 12PYAZ, T 7 1 44-0.049734 0.071241-0.070797 2 7-1.798215 0.671521 0.857679 3 7-1.452626-1.179895-0.969600 4 7 0.469419-1.475734 1.276536 5 7 1.676757-0.711125-0.920157 6 7 1.162897 1.514940 0.792432 7 7-0.267382 1.501317-1.377316 8 6-1.870078 1.623636 1.794845 9 1-0.926903 2.075024 2.076648 10 6-3.071004 2.008960 2.364569 11 1-3.082542 2.784870 3.120026 12 6-4.237064 902 1.943737 13 1-5.196357 1.659735 2.367294 14 6-4.164338 0.400604 0.970333 15 6-2.927789 0.057288 0.435672 16 6-2.735104-0.973613-0.594590 17 6-3.776237-1.703288-1.157818 18 6-3.494220-2.662396-2.117685 19 1-4.296433-3.236937-2.566416 20 6-2.174484-2.871755-2.490411 21 1-1.904158-3.610437-3.234993 22 6-1.186052-2.108215-1.892314 23 1-0.143548-2.231483-2.158469 24 6-0.224551-1.815333 2.368351 25 1-1.122016-1.241311 2.563735 26 6 0.170686-2.835424 3.216373 27 1-0.426730-3.069303 4.088964 28 6 1.332087-3.534539 2.919531 29 1 1.674666-4.339488 3.559557 30 6 2.052193-3.190738 1.786828 31 1 2.958398-3.728198 1.539685 32 6 1.599182-2.154592 0.976685 33 6 2.282776-1.717206-0.248215 34 6 3.465782-2.279944-0.715285 35 1 3.942668-3.085153-0.171981 36 6 4.034780-1.802218-1.884696 37 1 4.956776-2.232946-2.258005 38 6 3.405520-0.769321-2.564373 39 1 3.811439-0.362147-3.482239 40 6 2.230101-0.250940-2.049423 41 1 1.697286 0.551916-2.542558 42 6 1.947589 1.408805 1.880069 43 1 1.852174 0.483889 2.440467 44 6 2.806948 2.394456 2.304050 45 1 3.390018 2.243344 3.204635 46 6 2.136141 3.732904 0.420826 47 1 2.187472 4.630578-0.188373 48 6 1.265591 2.694400 0.016335 49 6 0.452986 2.695880-1.131548 50 6 0.092974 3.583405-2.142478 51 6-0.841238 2.864721-2.910845 52 7-1.067900 1.628693-2.456823 53 1-5.066246-0.093835 0.634434 54 1-4.800404-1.527125-0.855408 55 1 0.420896 4.601095-2.290935 56 1-1.369487 3.210199-3.792084 57 6 2.900300 3.606400 1.547338 58 1 3.568731 4.401249 1.858839 17
XYZ coordinates of 13PYAZ, T 1 1 44-0.066627 0.141527-0.078291 2 7-1.703236 0.652605 0.930193 3 7-1.438360-1.109762-0.992336 4 7 0.406833-1.457261 1.243613 5 7 1.671166-0.725839-0.931586 6 7 1.210921 1.598867 0.766179 7 7-0.211132 1.586629-1.423493 8 6-1.800979 1.640973 1.869954 9 1-0.867328 2.120976 2.135661 10 6-2.973673 2.003314 2.452841 11 1-2.984860 2.787580 3.199581 12 6-4.175893 1.331299 2.060970 13 1-5.125882 1.601661 2.507926 14 6-4.113169 0.353489 1.107450 15 6-2.881422-0.005831 0.516246 16 6-2.718489-0.976924-0.499276 17 6-3.751153-1.786040-1.032606 18 6-3.478047-2.679946-2.034001 19 1-4.270858-3.298523-2.441071 20 6-2.163279-2.790368-2.528863 21 1-1.907064-3.481088-3.322199 22 6-1.191612-1.988777-1.973274 23 1-0.165409-2.035893-2.319856 24 6-0.314101-1.771576 2.325136 25 1-1.162358-1.132312 2.532569 26 6 0.001477-2.845565 3.140138 27 1-0.612914-3.058190 4.006212 28 6 1.102963-3.624547 2.819569 29 1 1.379988-4.474481 3.432561 30 6 1.849970-3.302765 1.697665 31 1 2.710719-3.901818 1.431393 32 6 1.480573-2.209809 0.922022 33 6 2.202979-1.785364-0.285070 34 6 3.355469-2.406044-0.753599 35 1 3.776474-3.253058-0.228249 36 6 3.967252-1.929884-1.902119 37 1 4.865982-2.405285-2.277751 38 6 3.412981-0.840497-2.557190 39 1 3.854480-0.431875-3.457609 40 6 2.265181-0.266199-2.038875 41 1 1.794777 0.583790-2.516261 42 6 1.905830 1.490903 1.905646 43 1 1.774959 0.568563 2.459319 44 6 2.739391 2.492027 2.366954 45 1 3.278056 2.357552 3.296744 46 6 2.152581 3.776253 0.432135 47 1 2.227350 4.668541-0.178189 48 6 1.327312 2.729137 0.021749 49 6 0.537769 2.722475-1.183641 50 1-5.018989-0.150099 0.789915 51 1-4.758452-1.696975-0.643922 52 6 0.297735 3.581242-2.233267 53 1 0.697644 4.571074-2.405951 54 6-0.854633 1.819436-2.589756 55 7-0.578487 3.003456-3.110910 56 1-1.524054 1.094000-3.031027 57 6 2.861449 3.656358 1.612797 58 1 3.506022 4.462572 1.945624 18
XYZ coordinates of 124PYAZ, T 1 1 44-0.072149 0.124596-0.092960 2 7-1.724569 0.619821 0.895265 3 7-1.398236-1.190378-0.972808 4 7 0.460059-1.416692 1.262854 5 7 1.680447-0.706277-0.946613 6 7 1.167151 1.631128 0.737314 7 7-0.265545 1.566397-1.441979 8 6-1.858135 1.633622 1.802668 9 1-0.940857 2.145671 2.065192 10 6-3.046333 1.982612 2.362554 11 1-3.085147 2.787880 3.085590 12 6-4.227649 1.268538 1.979582 13 1-5.188703 1.528487 2.408411 14 6-4.129676 0.263622 1.057697 15 6-2.882886-0.081813 0.490697 16 6-2.684660-1.077961-0.494003 17 6-3.690761-1.931004-1.007602 18 6-3.385180-2.849728-1.977148 19 1-4.157374-3.502782-2.369590 20 6-2.064562-2.939482-2.457351 21 1-1.782439-3.647844-3.225930 22 6-1.119306-2.092818-1.921943 23 1-0.090426-2.122995-2.261354 24 6-0.241553-1.724400 2.358947 25 1-1.119876-1.120342 2.545893 26 6 0.130314-2.748832 3.212942 27 1-0.470544-2.959252 4.088963 28 6 1.270552-3.481022 2.918598 29 1 1.593409-4.289772 3.563963 30 6 1.996813-3.166763 1.780884 31 1 2.887227-3.730384 1.535546 32 6 1.568798-2.127212 0.963285 33 6 2.259364-1.721184-0.268811 34 6 3.422561-2.322342-0.735635 35 1 3.880594-3.134230-0.186515 36 6 3.995473-1.874362-1.915224 37 1 4.902226-2.335231-2.289600 38 6 3.390287-0.834559-2.604822 39 1 3.797957-0.452251-3.532299 40 6 2.234083-0.277292-2.086593 41 1 1.721737 0.529226-2.595128 42 6 1.882853 1.560827 1.863538 43 1 1.802898 0.639458 2.427719 44 6 2.679874 2.606315 2.301738 45 1 3.238924 2.501155 3.223296 46 6 2.004423 3.849772 0.372024 47 1 2.017371 4.732753-0.255241 48 6 1.229039 2.762557-0.004921 49 6 0.417448 2.711720-1.205602 50 7 0.207193 3.616406-2.146414 51 6-0.642048 2.951948-2.967595 52 7-0.952827 1.720490-2.582643 53 1-5.018962-0.272178 0.746337 54 1-4.702948-1.856658-0.629082 55 1-1.043453 3.384272-3.873882 56 6 2.740094 3.769560 1.544182 57 1 3.353981 4.604326 1.863156 19
XYZ coordinates of 12PZAZ, T 1 1 44-0.033290 0.007368 0.076584 2 7-1.363615-0.618541 1.423449 3 7-0.817155-1.609556-0.941840 4 7 1.505746-1.273193 0.801612 5 7 1.577136 0.350868-1.256786 6 7 0.572024 1.736130 1.109703 7 7-1.216657 1.356279-0.735786 8 6-1.659323-0.020287 2.615570 9 1-1.037625 0.826507 2.878946 10 6-2.651628-0.447110 3.440918 11 1-2.828657 0.063636 4.379290 12 6-3.442843-1.572014 3.044009 13 1-4.243282-1.931898 3.680380 14 6-3.183230-2.179665 1.847111 15 6-2.143698-1.718688 1.008870 16 6-1.816801-2.262451-0.255784 17 6-2.437306-3.389772-0.845698 18 6-2.051198-3.816889-2.088874 19 1-2.528413-4.680840-2.539132 20 6-1.032435-3.127187-2.774672 21 1-0.700882-3.428629-3.760240 22 6-0.455128-2.040374-2.157137 23 1 0.329795-1.475797-2.646956 24 6 1.368719-2.090171 1.851160 25 1 0.410984-2.059313 2.354387 26 6 2.387441-2.924874 2.278803 27 1 2.227849-3.568408 3.135062 28 6 3.591808-2.911830 1.591576 29 1 4.412641-3.550596 1.896651 30 6 3.735031-2.068382 0.501267 31 1 4.667622-2.048081-0.046780 32 6 2.672359-1.256119 0.122225 33 6 2.716757-0.335910-1.023180 34 6 3.833179-0.165975-1.833972 35 1 4.742699-0.719364-1.641390 36 6 3.775370 0.719877-2.897934 37 1 4.639556 0.860178-3.536905 38 6 2.599154 1.416826-3.130159 39 1 2.504211 2.117000-3.950746 40 6 1.522748 1.204237-2.286371 41 1 0.581335 1.718153-2.433073 42 6 1.520404 1.852990 2.041323 43 1 2.037682 0.950023 2.340932 44 6 1.816963 3.085778 2.601244 45 1 2.588295 3.170976 3.358970 46 7 1.179753 4.199907 2.240796 47 6 0.241863 4.081755 1.314141 48 1-0.280693 4.984663 1.013690 49 6-0.084141 2.856461 0.726507 50 6-1.082991 2.647685-0.291176 51 6-1.988410 3.431549-0.977949 52 6-2.630967 2.513970-1.830706 53 7-2.158389 1.276576-1.675878 54 1-3.785443-3.022478 1.527738 55 1-3.218235-3.914916-0.309197 56 1-2.167719 4.491992-0.888335 57 1-3.417029 2.706856-2.548154 20
XYZ coordinates of 12PZAZ, T 4 1 44-0.019988-0.049588 0.080596 2 7-1.494071-0.668115 1.400613 3 7-0.864789-1.662702-0.946963 4 7 1.513609-1.308825 0.820082 5 7 1.573909 0.377888-1.182328 6 7 0.562450 1.641571 1.149688 7 7-1.239575 1.271683-0.670229 8 6-1.742251-0.078731 2.575096 9 1-1.092913 0.751301 2.826038 10 6-2.763129-0.502059 3.407740 11 1-2.929600-0.000581 4.352934 12 6-3.554960-1.566168 2.998424 13 1-4.366995-1.922256 3.622071 14 6-3.301581-2.172611 1.777474 15 6-2.257320-1.705814 0.987714 16 6-1.897714-2.269913-0.321796 17 6-2.556834-3.347862-0.901975 18 6-2.152217-3.801697-2.147566 19 1-2.658471-4.639556-2.613053 20 6-1.094750-3.168164-2.783224 21 1-0.744414-3.485582-3.757667 22 6-0.478075-2.103984-2.146206 23 1 0.351489-1.579973-2.604722 24 6 834-2.159291 1.844504 25 1 0.411276-2.200535 2.316521 26 6 2.429892-2.946942 2.294586 27 1 2.274220-3.617489 3.130591 28 6 3.656980-2.853605 1.653107 29 1 4.499208-3.455052 1.975245 30 6 3.793881-1.978670 0.587835 31 1 4.743767-1.895621 0.076550 32 6 2.704371-1.212347 0.187340 33 6 2.741198-0.258269-0.928078 34 6 3.874801-0.004594-1.692314 35 1 4.803584-0.519842-1.485452 36 6 3.811180 0.915561-2.726018 37 1 4.689204 1.121366-3.327279 38 6 2.610065 1.563670-2.975031 39 1 2.509624 2.290002-3.772050 40 6 1.515599 1.267794-2.181806 41 1 0.556029 1.742321-2.340323 42 6 1.649625 1.823997 1.950434 43 1 2.124682 0.930384 2.340588 44 6 2.104101 3.066686 2.289689 45 1 2.950933 3.162064 2.962649 46 7 1.542212 4.235600 1.839872 47 6 0.510779 4.057440 1.020525 48 1 0.043965 4.955191 0.617283 49 6-0.000435 2.822471 0.647146 50 6-1.073918 2.598525-0.270384 51 6-2.061656 3.333689-0.895044 52 6-2.783527 2.369750-1.638431 53 7-2.297299 1.141342-1.496612 54 1-3.916997-2.998952 1.447093 55 1-3.379116-3.832248-0.391623 56 1-2.264591 4.391028-0.816591 57 1-3.648342 2.535246-2.269164 21
XYZ coordinates of 13PZAZ, T 1 1 44-0.070335 0.133842-0.072317 2 7-1.716529 0.643163 0.920074 3 7-1.421673-1.141267-0.976543 4 7 0.416103-1.435732 1.275692 5 7 1.672913-0.733963-0.914956 6 7 1.192675 1.608462 0.751831 7 7-0.225645 1.564443-1.439105 8 6-1.831083 1.642923 1.846238 9 1-0.904687 2.133635 2.117192 10 6-3.012183 2.003846 2.412653 11 1-3.036112 2.797233 3.149314 12 6-4.205837 1.318625 2.017592 13 1-5.162060 1.588773 2.450950 14 6-4.126554 0.328193 1.078358 15 6-2.886446-0.030511 0.505261 16 6-2.706398-1.015006-0.494083 17 6-3.726848-1.842937-1.021182 18 6-3.437813-2.748984-2.007161 19 1-4.221078-3.382443-2.409580 20 6-2.118971-2.852274-2.491655 21 1-1.850101-3.551759-3.272984 22 6-1.158929-2.032407-1.942471 23 1-0.130594-2.074262-2.282579 24 6-0.298366-1.733386 2.366269 25 1-1.153582-1.099717 2.561624 26 6 0.032175-2.784475 3.204794 27 1-0.577648-2.984431 4.077063 28 6 1.142815-3.556596 2.899884 29 1 1.432453-4.387910 3.532228 30 6 1.882954-3.252259 1.768537 31 1 2.751434-3.845712 1.515159 32 6 1.497582-2.183426 0.967747 33 6 2.211036-1.780166-0.251798 34 6 3.360714-2.408065-0.717133 35 1 3.785285-3.245955-0.180308 36 6 3.964412-1.951900-1.878034 37 1 4.860952-2.433339-2.251129 38 6 3.404845-0.874954-2.548968 39 1 3.839979-0.481886-3.459326 40 6 2.259130-0.293485-2.034239 41 1 1.783776 0.545942-2.525170 42 6 1.899520 1.550232 1.884487 43 1 1.803035 0.654190 2.485225 44 6 2.713160 2.601109 2.269752 45 1 3.281150 2.546074 3.191949 46 7 2.832434 3.710204 1.534769 47 6 2.136844 3.765296 0.413181 48 1 2.229806 4.663290-0.190189 49 6 1.301555 2.723158-0.011256 50 6 0.518408 2.707286-1.213294 51 1-5.025510-0.185720 0.758084 52 1-4.737101-1.759155-0.639337 53 6 0.274001 3.554947-2.273349 54 1 0.669949 4.544366-2.456426 55 6-0.869310 1.782803-2.605968 56 7-0.598304 2.963871-3.141154 57 1-1.535809 1.050644-3.040337 22
XYZ coordinates of 124PZAZ, T 1 1 44-0.025731-0.010950 0.064982 2 7-1.364560-0.616491 1.402771 3 7-0.803712-1.628018-0.948842 4 7 1.504439-1.281595 0.795375 5 7 1.584276 0.335733-1.268951 6 7 0.582733 1.732583 1.091411 7 7-1.230915 1.350238-0.741038 8 6-1.675460-0.001762 2.583758 9 1-1.057412 0.848205 2.844518 10 6-2.676838-0.420146 3.401968 11 1-2.865516 0.102041 4.331653 12 6-3.463225-1.552277 3.011310 13 1-4.269620-1.904057 3.644425 14 6-3.191259-2.175210 1.825238 15 6-2.143423-1.723621 0.992445 16 6-1.807187-2.277510-0.264378 17 6-2.421002-3.411630-0.847803 18 6-2.024004-3.849090-2.084134 19 1-2.495408-4.718154-2.530332 20 6-1.001861-3.163535-2.767606 21 1-0.662415-3.472929-3.747939 22 6-0.430257-2.069207-2.156587 23 1 0.357409-1.508372-2.645835 24 6 1.363243-2.095741 1.846989 25 1 0.403488-2.065322 2.346033 26 6 2.381558-2.926672 2.282259 27 1 2.218630-3.567506 3.139849 28 6 3.589350-2.913390 1.601279 29 1 4.409804-3.549553 1.912586 30 6 3.736691-2.073052 0.509116 31 1 4.671977-2.052665-0.034247 32 6 2.675116-1.263786 0.121642 33 6 2.724265-0.347651-1.026571 34 6 3.844498-0.178084-1.831820 35 1 4.754521-0.728023-1.632057 36 6 3.789752 0.703058-2.899982 37 1 4.656964 0.842984-3.534865 38 6 2.612948 1.395487-3.142045 39 1 2.520149 2.091184-3.966611 40 6 1.532953 1.183936-2.302639 41 1 0.591193 1.694241-2.458465 42 6 1.542422 1.863890 2.007298 43 1 2.075443 0.969626 2.304984 44 6 1.830890 3.106132 2.557415 45 1 2.612535 3.202087 3.303283 46 7 1.176943 4.211114 2.205286 47 6 0.225518 4.078257 1.291295 48 1-0.319421 4.966367 0.988348 49 6-0.085836 2.847060 0.719398 50 6-1.098075 2.619886-0.287267 51 7-1.952981 3.446635-0.865239 52 6-2.610841 2.604760-1.697231 53 7-2.209925 1.338719-1.653432 54 1-3.789587-3.022128 1.509977 55 1-3.204510-3.933393-0.312078 56 1-3.406329 2.928241-2.354188 23
XYZ coordinates of 124PZAZ, T 3 1 44 0.016358-0.058906 0.051878 2 7-1.466158-0.632183 1.374264 3 7-0.824251-1.679886-0.945596 4 7 1.542903-1.306052 0.801313 5 7 1.597136 0.332926-1.243271 6 7 0.607150 1.635951 1.090728 7 7-1.209009 1.261375-0.716745 8 6-1.712667-0.031041 2.544111 9 1-1.056139 0.791770 2.797588 10 6-2.741511-0.434403 3.376718 11 1-2.905261 0.079883 4.315470 12 6-3.543317-1.494207 2.977064 13 1-4.360224-1.836088 3.602164 14 6-3.290830-2.115694 1.763668 15 6-2.240349-1.667261 0.971975 16 6-1.880807-2.253817-0.327043 17 6-2.555928-3.324120-0.902309 18 6-2.139160-3.810109-2.131658 19 1-2.657403-4.643241-2.592301 20 6-1.054007-3.214782-2.757253 21 1-0.691873-3.559292-3.718019 22 6-0.425387-2.152478-2.129492 23 1 0.422579-1.655051-2.583267 24 6 1.416152-2.134356 1.843721 25 1 0.447340-2.154494 2.326810 26 6 2.457880-2.924962 2.297118 27 1 2.304220-3.577519 3.147609 28 6 3.678465-2.857105 1.641233 29 1 4.517861-3.460986 1.966094 30 6 3.812895-2.004420 0.557241 31 1 4.757652-1.942116 0.033597 32 6 2.727185-1.235422 0.153239 33 6 2.761156-0.306801-0.984755 34 6 3.889406-0.081683-1.765330 35 1 4.816532-0.597652-1.553189 36 6 3.821822 0.810744-2.823095 37 1 4.695471 0.993953-3.437878 38 6 2.622886 1.459361-3.079510 39 1 2.519548 2.163225-3.896021 40 6 1.534857 1.193985-2.266509 41 1 0.576375 1.669095-2.429967 42 6 1.642487 1.838659 1.935274 43 1 2.203981 0.963433 2.243735 44 6 1.962193 3.081222 2.416151 45 1 2.786352 3.192617 3.112483 46 7 1.280904 4.235205 2.075345 47 6 0.294050 4.049239 1.224500 48 1-0.268927 4.925988 0.907906 49 6-0.075606 2.807671 0.697381 50 6-1.092355 2.573367-0.253773 51 7-2.026124 3.347765-0.801932 52 6-2.697001 2.462585-1.575724 53 7-2.260814 1.207225-1.552764 54 1-3.910769-2.941661 1.440985 55 1-3.400468-3.777910-0.400393 56 1-3.545050 2.749390-2.184860 24