Supplementary Material (ESI) for PCCP This journal is © The Owner Societies 2004 Supplementary Material of: TITLE: A correlation between electrochemical properties and geometrical structure of some triarylamines used as hole transporting materials in organic electroluminescent devices AUTHORS: G. Casalbore-Miceli, A. Degli Esposti*, V. Fattori, G. Marconi, and C. Sabatini *e-mail: alex@isof.cnr.it AFFILIATION: Istituto per la Sintesi Organica e la Fotoreattivita` (ISOF), CNR, via P. Gobetti, 101, I-40129 Bologna (Italy) Optimised Cartesian Coordinates calculated using AM1 of: 1.TPA 2.TTA 3.TPD 4.NPB 5.NBDB 6.TAPC 7.MTDATA 8.MPTAB 9.MDTAB ########################################################################### Gaussian 98, Revision A.11.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, N. Rega, P. Salvador, J. J. Dannenberg, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2002. ########################################################################### ----------------------- #p AM1 opt=(tight) test ----------------------- ########################################################################### 1. TPA 1 C -1.121933 -0.859138 -0.001091 2 N 0.000004 -0.000007 -0.002755 3 C -0.183065 1.401186 -0.001086 4 C 0.714472 2.247429 -0.691882 5 C 0.526555 3.625568 -0.681708 6 C -0.547881 4.192862 0.001291 7 C -1.440304 3.367382 0.683092 8 C -1.267740 1.987208 0.690934 9 C 1.305004 -0.542060 -0.001085 10 C 2.354870 0.104326 0.690874 11 C 3.636417 -0.436316 0.683032 12 C 3.905079 -1.621954 0.001289 13 C 2.876554 -2.268835 -0.681648 14 C 1.589090 -1.742509 -0.691820 15 H 1.569406 1.818011 -1.237102 16 H -2.290132 3.807397 1.226589 17 H -1.983509 1.351641 1.235279 18 H 2.162351 1.042013 1.235172 19 H 4.442409 0.079683 1.226476 20 H 3.080681 -3.204364 -1.224167 21 H 0.789727 -2.268225 -1.236997 22 C -1.087109 -2.091521 0.690900 23 C -2.196101 -2.931043 0.683053 24 C -3.357205 -2.570896 0.001277 25 C -3.403130 -1.356743 -0.681693 26 C -2.303578 -0.504942 -0.691862 27 H -0.178805 -2.393633 1.235228 28 H -2.152251 -3.887037 1.226526 29 H -2.359158 0.450176 -1.237056 30 H 1.234651 4.270109 -1.224274 31 H -4.315371 -1.065764 -1.224239 32 H -0.690283 5.282615 0.002224 33 H 4.920033 -2.043506 0.002224 34 H -4.229762 -3.239089 0.002203 ################################################### 2. TTA 1 C 0.995071 -0.704381 -2.137166 2 C 0.000836 -0.007068 -1.413825 3 C -0.992610 0.689989 -2.138429 4 C -0.985740 0.680353 -3.527958 5 C 0.000767 -0.009750 -4.240025 6 C 0.988348 -0.697018 -3.526709 7 N 0.000532 -0.007316 -0.000977 8 C -1.223065 0.007334 0.705142 9 C -1.344577 0.702522 1.929830 10 C -2.551429 0.707106 2.618599 11 C -3.670513 0.033451 2.118285 12 C -3.555734 -0.651883 0.904362 13 C -2.355893 -0.673345 0.203765 14 C 1.223919 -0.008861 0.705704 15 C 1.348112 -0.694635 1.935482 16 C 2.554983 -0.689547 2.624155 17 C 3.671416 -0.015085 2.118945 18 C 3.553887 0.661157 0.900229 19 C 2.353904 0.672888 0.199575 20 H 0.484808 -1.233677 2.356257 21 H 4.423211 1.196761 0.488663 22 H 2.289345 1.213266 -0.757905 23 H -0.479226 1.241273 2.346772 24 H -2.626360 1.254989 3.570547 25 H -4.427234 -1.186892 0.496643 26 H -2.293448 -1.220671 -0.749887 27 H -1.781326 1.241512 -1.602994 28 H -1.767626 1.229953 -4.074393 29 H 1.784695 -1.253565 -1.600675 30 H 2.632126 -1.230265 3.580015 31 H 1.772168 -1.244887 -4.072099 32 C 4.948662 -0.005727 2.866684 33 C -4.947764 0.034368 2.866073 34 C -0.008308 -0.023836 -5.719985 35 H 1.028342 -0.124466 -6.125944 36 H -0.613972 -0.889414 -6.090497 37 H -0.457458 0.915606 -6.126614 38 H 5.819386 0.081699 2.171152 39 H 4.974124 0.865488 3.569301 40 H 5.068182 -0.941309 3.466717 41 H -5.818898 -0.052730 2.171009 42 H -4.977397 -0.832832 3.573477 43 H -5.062809 0.973804 3.460932 ########################################################################### 3. TPD 1 C -6.700415 1.847660 0.273311 2 C -5.504419 1.430857 -0.355089 3 C -4.972479 2.229177 -1.393451 4 C -5.617668 3.400135 -1.777512 5 C -6.797248 3.801089 -1.152693 6 C -7.332337 3.019086 -0.130425 7 N -4.855525 0.242093 0.048826 8 C -5.620943 -0.875613 0.454792 9 C -6.862468 -1.157773 -0.154331 10 C -7.621067 -2.258197 0.252371 11 C -7.147342 -3.094338 1.267743 12 C -5.921331 -2.824957 1.871926 13 C -5.158409 -1.730289 1.481743 14 C -3.446635 0.159463 0.018930 15 C -2.648831 1.290763 0.306237 16 C -1.263221 1.201830 0.274849 17 C -0.621903 -0.005643 -0.033429 18 C -1.410417 -1.129505 -0.315196 19 C -2.797209 -1.056290 -0.295327 20 C 0.834436 -0.090764 -0.060390 21 C 1.494491 -1.228222 0.424107 22 C 2.880447 -1.316030 0.405357 23 C 3.659143 -0.256057 -0.113039 24 C 2.990635 0.888831 -0.604106 25 C 1.604195 0.963164 -0.571299 26 N 5.068103 -0.338200 -0.140078 27 C 5.848791 0.826406 0.044642 28 C 7.066535 0.994862 -0.651348 29 C 7.825731 2.144612 -0.457966 30 C 7.399598 3.143009 0.412744 31 C 6.194557 2.993525 1.109194 32 C 5.425487 1.843188 0.929894 33 C 5.701481 -1.584559 -0.347004 34 C 5.128339 -2.552951 -1.202820 35 C 5.759531 -3.777074 -1.397543 36 C 6.964979 -4.066130 -0.760349 37 C 7.540374 -3.116882 0.082632 38 C 6.923191 -1.888799 0.296148 39 H 0.907934 -2.062862 0.838963 40 H 3.371208 -2.221324 0.796246 41 H 3.569017 1.731864 -1.014002 42 H 1.103950 1.861425 -0.965820 43 H 4.176824 -2.342776 -1.715708 44 H 5.299871 -4.520063 -2.066791 45 H 7.458132 -5.034981 -0.921561 46 H 8.491246 -3.337835 0.590797 47 H 7.393633 -1.151189 0.964903 48 H 7.421139 0.216047 -1.343956 49 H 8.772707 2.263250 -1.006318 50 H 8.005045 4.049221 0.556872 51 C 5.745479 4.057223 2.038472 52 H 4.478459 1.732388 1.481808 53 H -0.661275 2.093800 0.508968 54 H -3.124547 2.252463 0.555228 55 H -3.390498 -1.955738 -0.523905 56 H -0.925553 -2.085053 -0.569393 57 H -7.246896 -0.506136 -0.954899 58 C -8.921412 -2.527643 -0.405836 59 H -7.741093 -3.962361 1.588556 60 H -5.550171 -3.482824 2.672579 61 H -4.192242 -1.534085 1.971709 62 H -4.041813 1.928740 -1.899644 63 H -5.189972 4.010444 -2.587335 64 H -7.301717 4.726627 -1.463742 65 H -8.262494 3.329533 0.369203 66 H -7.138773 1.242344 1.082035 67 H -9.408506 -3.440507 0.015953 68 H -9.614004 -1.660502 -0.264540 69 H -8.775074 -2.680978 -1.504334 70 H 4.770848 3.796674 2.518833 71 H 6.505883 4.211094 2.844557 72 H 5.620704 5.023069 1.487861 ################################################### 4. NPB 1 C -5.051805 -2.914579 -0.271970 2 C -5.528906 -1.658608 -0.713847 3 C -6.615539 -1.626820 -1.614977 4 C -7.206627 -2.811882 -2.043402 5 C -6.729715 -4.044065 -1.601575 6 C -5.651510 -4.087032 -0.718287 7 N -4.950538 -0.467290 -0.204013 8 C -3.541180 -0.316192 -0.227344 9 C -2.931080 0.647410 0.609558 10 C -1.549201 0.777037 0.642529 11 C -0.726230 -0.040398 -0.144947 12 C -1.328351 -0.993375 -0.976643 13 C -2.710337 -1.130321 -1.027301 14 C 0.725607 0.099621 -0.100609 15 C 1.555341 -1.029553 -0.147946 16 C 2.937565 -0.905902 -0.109144 17 C 3.541341 0.370487 -0.021691 18 C 2.702976 1.504925 0.035336 19 C 1.321094 1.364157 -0.008240 20 N 4.954746 0.475958 -0.041623 21 C 5.553021 1.727038 -0.343149 22 C 6.583505 2.266428 0.457417 23 C 7.198562 3.462069 0.097571 24 C 6.800518 4.149488 -1.046962 25 C 5.777892 3.629925 -1.839976 26 C 5.155861 2.432938 -1.502556 27 C -5.733655 0.725047 -0.250841 28 C -6.832813 0.888833 0.668600 29 C -7.583182 2.092717 0.623452 30 C -7.242079 3.110826 -0.307121 31 C -6.187095 2.938151 -1.165687 32 C -5.432966 1.745846 -1.145076 33 C -8.671487 2.271623 1.522349 34 C -8.995984 1.298086 2.433284 35 C -8.244814 0.100643 2.485936 36 C -7.192091 -0.100191 1.626645 37 C 5.687528 -0.429356 0.783237 38 C 6.829024 -1.121770 0.237381 39 C 7.528941 -2.037135 1.066030 40 C 7.097686 -2.263994 2.400719 41 C 6.003832 -1.602259 2.896240 42 C 5.298428 -0.680759 2.093791 43 C 8.657913 -2.728747 0.544922 44 C 9.069696 -2.525139 -0.748072 45 C 8.369088 -1.619573 -1.578730 46 C 7.278716 -0.935012 -1.099781 47 H -7.838097 4.035631 -0.320826 48 H -5.913843 3.722859 -1.887321 49 H -9.245236 3.209165 1.469719 50 H -9.836752 1.435709 3.128967 51 H -8.515201 -0.668139 3.224970 52 H 7.656010 -2.980126 3.022101 53 H 5.660575 -1.774698 3.927579 54 H 4.421666 -0.171284 2.525088 55 H 3.564448 -1.810733 -0.143797 56 H 1.105726 -2.032802 -0.211751 57 H 0.687092 2.263801 0.028083 58 H 3.138627 2.513916 0.109345 59 H -1.094292 1.527685 1.307607 60 H -3.552687 1.301495 1.240954 61 H -3.152026 -1.884615 -1.697609 62 H -0.699825 -1.636845 -1.611980 63 H 9.191435 -3.430796 1.203276 64 H 9.941964 -3.059749 -1.151977 65 H 8.709432 -1.470895 -2.614277 66 H 6.743829 -0.231165 -1.757103 67 H -4.589888 1.644665 -1.847401 68 H -6.617022 -1.038429 1.677269 69 H 6.913464 1.737866 1.365465 70 H 8.004195 3.865635 0.729370 71 H 7.288782 5.094572 -1.323441 72 H 5.458590 4.167419 -2.745663 73 H 4.349991 2.036505 -2.139653 74 H -7.008085 -0.663079 -1.975395 75 H -8.056473 -2.769105 -2.741269 76 H -7.199591 -4.975921 -1.946354 77 H -5.269778 -5.056819 -0.364859 78 H -4.201411 -2.966198 0.425597 ################################################### 5. NBDB 1 C -8.708865 3.055535 -1.458361 2 C -8.947874 1.706610 -1.157295 3 C -10.252374 1.203659 -1.269879 4 C -11.294509 2.034242 -1.676269 5 C -11.048823 3.374707 -1.972886 6 C -9.754616 3.882674 -1.862484 7 C -7.853535 0.837763 -0.732491 8 C -8.045572 -0.111833 0.279969 9 C -7.009154 -0.939200 0.692852 10 C -5.733623 -0.844817 0.090689 11 C -5.544069 0.110948 -0.933523 12 C -6.589250 0.935920 -1.328816 13 N -4.675932 -1.685385 0.501579 14 C -4.947061 -3.009559 0.916847 15 C -5.971410 -3.763679 0.300226 16 C -6.231685 -5.064566 0.718455 17 C -5.486690 -5.645507 1.743266 18 C -4.472418 -4.911398 2.355738 19 C -4.199320 -3.606989 1.957137 20 C -3.347727 -1.205572 0.498990 21 C -3.064393 0.145832 0.801773 22 C -1.755034 0.609191 0.795850 23 C -0.686111 -0.245647 0.494608 24 C -0.964163 -1.586441 0.196040 25 C -2.267819 -2.065539 0.194655 26 C 0.686531 0.249439 0.492090 27 C 1.601982 -0.183607 -0.476708 28 C 2.909325 0.285251 -0.488486 29 C 3.348222 1.208862 0.487533 30 C 2.423697 1.641672 1.465459 31 C 1.117940 1.168421 1.458310 32 N 4.676428 1.688573 0.485373 33 C 5.733688 0.845312 0.078990 34 C 6.854822 1.368348 -0.605129 35 C 7.892714 0.533004 -0.997715 36 C 7.852787 -0.842853 -0.734785 37 C 6.741143 -1.364643 -0.059809 38 C 5.698297 -0.542262 0.346902 39 C 4.948047 3.015515 0.891383 40 C 6.131795 3.325641 1.599037 41 C 6.390447 4.634940 1.991192 42 C 5.488573 5.656895 1.699638 43 C 4.317024 5.361063 1.004856 44 C 4.041432 4.059678 0.598163 45 H 5.699635 6.688321 2.015267 46 H 6.856294 2.531619 1.838343 47 H 3.600808 6.162694 0.768909 48 H 3.110561 3.845254 0.050335 49 H 6.912094 2.445462 -0.828171 50 H 8.754032 0.959820 -1.535229 51 C 8.946658 -1.714444 -1.155159 52 H 6.696679 -2.442002 0.164407 53 H 4.839259 -0.979891 0.879576 54 H -6.570706 -3.321642 -0.510995 55 H -7.032829 -5.638279 0.228283 56 H -5.697418 -6.674798 2.066000 57 H -3.880876 -5.362161 3.167019 58 H -3.393766 -3.042925 2.452713 59 H -7.188560 -1.674316 1.493237 60 H -6.421982 1.669626 -2.132982 61 H -4.562224 0.208105 -1.423232 62 H 3.605324 -0.069935 -1.264823 63 H 1.279043 -0.897587 -1.250551 64 H 0.415975 1.513319 2.233667 65 H 2.735050 2.361364 2.238986 66 H -1.557375 1.667242 1.028730 67 H -3.884256 0.841814 1.039896 68 H -2.455436 -3.125216 -0.040134 69 H -0.137290 -2.275084 -0.038098 70 H 7.316732 4.859907 2.541320 71 H -9.029825 -0.197335 0.766681 72 H -10.450114 0.145226 -1.043292 73 H -12.313488 1.629533 -1.764257 74 H -11.872698 4.028840 -2.292737 75 H -9.557366 4.939813 -2.093581 76 H -7.690715 3.462580 -1.366597 77 C 8.680245 -2.990924 -1.671851 78 C 9.725389 -3.820202 -2.073150 79 C 11.046712 -3.387766 -1.962259 80 C 11.319963 -2.120228 -1.448572 81 C 10.278105 -1.286578 -1.047785 82 H 7.639175 -3.334091 -1.767397 83 H 9.505895 -4.818354 -2.479808 84 H 11.870244 -4.043950 -2.278780 85 H 12.360864 -1.776553 -1.357655 86 H 10.499114 -0.289962 -0.637131 ################################################### 6. TAPC 1 C -7.111085 2.391528 0.477913 2 C -5.973326 1.700880 0.001960 3 C -4.813621 2.447969 -0.305528 4 C -4.800720 3.827150 -0.135958 5 C -5.929008 4.507004 0.334331 6 C -7.080393 3.771839 0.635016 7 N -5.996147 0.297373 -0.160030 8 C -7.179283 -0.344065 -0.590434 9 C -7.513526 -1.634575 -0.120393 10 C -8.679739 -2.257719 -0.547543 11 C -9.549176 -1.626164 -1.442996 12 C -9.224112 -0.347424 -1.907220 13 C -8.059476 0.289817 -1.496547 14 C -4.826619 -0.459674 0.073040 15 C -4.536993 -1.605678 -0.701110 16 C -3.386429 -2.346794 -0.457903 17 C -2.487450 -1.977626 0.548309 18 C -2.769790 -0.841325 1.314288 19 C -3.917340 -0.090631 1.090596 20 C -1.255510 -2.788935 0.789765 21 C 0.000158 -1.954987 0.558782 22 C 1.255341 -2.789161 0.791574 23 C 1.250738 -3.376359 2.198969 24 C -0.001396 -4.192742 2.441411 25 C -1.253036 -3.376139 2.197163 26 C 2.487783 -1.978084 0.551895 27 C 3.388153 -2.347432 -0.452979 28 C 4.539236 -1.606512 -0.694482 29 C 4.828018 -0.460715 0.080182 30 C 3.917175 -0.091305 1.096252 31 C 2.769174 -0.841778 1.318254 32 N 5.999066 0.295384 -0.148727 33 C 7.180118 -0.345816 -0.585315 34 C 7.516441 -1.636108 -0.116111 35 C 8.681339 -2.258983 -0.547249 36 C 9.547829 -1.627013 -1.445251 37 C 9.219137 -0.349768 -1.911058 38 C 8.055754 0.287178 -1.496409 39 C 5.973709 1.700076 0.002469 40 C 4.812392 2.443323 -0.308007 41 C 4.797214 3.823462 -0.146399 42 C 5.924855 4.508028 0.318500 43 C 7.077977 3.776662 0.621889 44 C 7.110956 2.395549 0.472732 45 H -0.000265 -1.072657 1.250549 46 H 1.239181 -3.648781 0.059945 47 H 2.155691 -4.023064 2.335869 48 H 1.311534 -2.546298 2.950662 49 H -0.000988 -5.088717 1.766139 50 H -0.002191 -4.568581 3.497871 51 H -2.158298 -4.022686 2.332756 52 H -1.314770 -2.546071 2.948772 53 H -1.238452 -3.648556 0.058158 54 H 3.185418 -3.236547 -1.070266 55 H 5.229408 -1.921802 -1.492761 56 H 4.112209 0.798633 1.715016 57 H 2.073386 -0.535423 2.115054 58 H -3.182957 -3.235971 -1.074860 59 H -5.226111 -1.920780 -1.500356 60 H -4.113092 0.799245 1.709229 61 H -2.075177 -0.535144 2.112180 62 H 6.851779 -2.156535 0.591184 63 H 8.925321 -3.264596 -0.171492 64 C 10.795585 -2.291510 -1.883567 65 H 9.888168 0.159493 -2.621728 66 H 7.821498 1.293024 -1.878990 67 H 8.032190 1.844275 0.718333 68 H 7.974260 4.300515 0.988269 69 C 5.894220 5.976730 0.498919 70 H 3.883185 4.384826 -0.394221 71 H 3.910251 1.929804 -0.676032 72 H -6.846637 -2.154663 0.585057 73 H -8.923264 -3.262568 -0.169432 74 C -10.782538 -2.304039 -1.901119 75 H -9.897819 0.163518 -2.612235 76 H -7.828168 1.296897 -1.877661 77 H -8.031035 1.837252 0.721614 78 H -7.977124 4.291920 1.005653 79 C -5.900700 5.974697 0.523149 80 H -3.888016 4.391599 -0.381649 81 H -3.911073 1.938102 -0.677593 82 H 0.000948 -1.563347 -0.490963 83 H -11.580686 -1.560788 -2.146282 84 H -10.569574 -2.904258 -2.821836 85 H -11.173870 -2.996826 -1.115914 86 H -6.917324 6.416681 0.379245 87 H -5.556688 6.220339 1.559802 88 H -5.199431 6.458142 -0.200817 89 H 5.190025 6.454665 -0.225863 90 H 5.552623 6.227692 1.535096 91 H 6.909597 6.419804 0.349643 92 H 11.083284 -1.964210 -2.913001 93 H 11.632639 -2.030706 -1.187393 94 H 10.677746 -3.403125 -1.886147 ################################################### 7. MTDATA 1 C -2.274747 -7.344336 0.675901 2 C -1.839340 -6.208915 -0.045942 3 C -0.621923 -6.288636 -0.760278 4 C 0.125365 -7.461691 -0.743231 5 C -0.314023 -8.575688 -0.030235 6 C -1.514775 -8.509109 0.674574 7 N -2.601823 -5.019860 -0.043502 8 C -4.013883 -5.082420 -0.034614 9 C -4.697063 -6.136125 -0.682867 10 C -6.086662 -6.185707 -0.655648 11 C -6.824123 -5.203177 -0.000526 12 C -6.164534 -4.151304 0.644258 13 C -4.769866 -4.091060 0.629531 14 C -1.953739 -3.767021 -0.130754 15 C -0.728967 -3.538788 0.533601 16 C -0.094481 -2.307372 0.455942 17 C -0.652599 -1.248313 -0.291419 18 C -1.879744 -1.475608 -0.953441 19 C -2.514332 -2.706254 -0.875950 20 N 0.001329 0.000894 -0.412539 21 C 1.410025 0.059828 -0.291234 22 C 2.048100 1.078599 0.448141 23 C 3.431762 1.145114 0.525862 24 C 4.241853 0.192929 -0.130338 25 C 3.603591 -0.828740 -0.867603 26 C 2.220548 -0.894764 -0.945208 27 N 5.650882 0.258263 -0.042405 28 C 6.410515 -0.933601 -0.024034 29 C 7.664469 -1.004498 -0.671958 30 C 8.401668 -2.183211 -0.634876 31 C 7.919090 -3.307313 0.029875 32 C 6.678462 -3.255992 0.674441 33 C 5.929505 -2.078119 0.649862 34 C -0.754354 1.191960 -0.298459 35 C -0.333588 2.367220 -0.960098 36 C -1.082678 3.532064 -0.889747 37 C -2.286885 3.577963 -0.152802 38 C -2.705172 2.404687 0.511685 39 C -1.955232 1.239435 0.441208 40 N -3.050230 4.765022 -0.081902 41 C -4.460724 4.695700 -0.058632 42 C -5.218417 5.634114 0.679365 43 C -6.607068 5.557147 0.693932 44 C -7.272537 4.555043 -0.010134 45 C -6.535148 3.623063 -0.738357 46 C -5.146048 3.684999 -0.771434 47 C 6.299970 1.512717 -0.057731 48 C 7.501436 1.709858 0.661626 49 C 8.130649 2.950074 0.647992 50 C 7.588014 4.016592 -0.066919 51 C 6.403149 3.833685 -0.777576 52 C 5.760381 2.600145 -0.782341 53 C -2.399774 6.018964 -0.037456 54 C -1.167260 6.165818 0.636528 55 C -0.521867 7.403174 0.677101 56 C -1.100952 8.512633 0.052044 57 C -2.317247 8.377447 -0.612065 58 C -2.968216 7.149787 -0.666700 59 H -2.312637 0.342137 0.971934 60 H -3.640007 2.405092 1.095294 61 H 0.601672 2.365606 -1.542846 62 H 0.860655 -2.164959 0.986969 63 H -0.263085 -4.345055 1.122982 64 H -3.471098 -2.849313 -1.404053 65 H -2.344934 -0.668638 -1.542266 66 H 1.447205 1.839009 0.972790 67 H 3.897022 1.956392 1.108823 68 H 4.205912 -1.590228 -1.389242 69 H 1.754384 -1.705710 -1.527762 70 H -0.725150 4.431387 -1.417071 71 H 7.945616 0.879318 1.232159 72 H 9.065135 3.086518 1.213115 73 H 8.090866 4.993779 -0.070501 74 H 5.969477 4.669579 -1.347132 75 H 4.825702 2.475472 -1.350885 76 H 8.063486 -0.127265 -1.204229 77 H 9.376866 -2.224889 -1.143643 78 H 8.509484 -4.234551 0.048940 79 C 6.164874 -4.441795 1.400281 80 H 4.953157 -2.048113 1.158834 81 H -0.704156 5.298887 1.133708 82 C 0.778791 7.533842 1.375653 83 H -0.595486 9.488325 0.087063 84 H -2.771383 9.250432 -1.105276 85 H -3.929168 7.063823 -1.196999 86 H -4.710998 6.433182 1.242090 87 H -7.181666 6.295885 1.273023 88 H -8.370006 4.500446 0.008500 89 H -7.052790 2.830169 -1.299226 90 H -4.581235 2.940120 -1.353264 91 H -4.132638 -6.922360 -1.207580 92 H -6.606284 -7.011889 -1.164577 93 H -7.922419 -5.251300 0.010769 94 C -6.940371 -3.110835 1.359970 95 H -4.259804 -3.258063 1.138609 96 H -0.258284 -5.419716 -1.330505 97 H 1.070774 -7.506641 -1.304820 98 H 0.281202 -9.499506 -0.024086 99 H -1.868120 -9.383775 1.241451 100 H -3.220724 -7.311142 1.238593 101 H 5.047419 -4.465879 1.391245 102 H 6.543325 -5.387009 0.939065 103 H 6.505380 -4.411285 2.466239 104 H 0.917421 8.570165 1.770857 105 H 0.849541 6.816727 2.230185 106 H 1.615511 7.315063 0.664971 107 H -6.403053 -2.130752 1.350219 108 H -7.945021 -2.968730 0.891079 109 H -7.091445 -3.416211 2.426302 ################################################### 8. MPTAB 1 C 8.758974 2.291457 -0.735166 2 C 7.657444 1.717419 -0.059093 3 C 6.780322 2.570489 0.648983 4 C 7.002411 3.943507 0.669687 5 C 8.092106 4.498733 0.001402 6 C 8.965548 3.666229 -0.696551 7 N 7.435980 0.322893 -0.103289 8 C 8.531446 -0.570316 -0.084080 9 C 8.462504 -1.803160 -0.772291 10 C 9.548307 -2.671727 -0.755029 11 C 10.714872 -2.343889 -0.069160 12 C 10.800542 -1.128179 0.617549 13 C 9.716493 -0.248242 0.613219 14 C 6.116831 -0.182474 -0.060035 15 C 5.809705 -1.362638 0.652172 16 C 4.515715 -1.860925 0.683267 17 C 3.467268 -1.200820 0.004969 18 C 3.774683 -0.022292 -0.708502 19 C 5.068887 0.476327 -0.739651 20 N 2.145934 -1.701526 0.067033 21 C 1.916151 -3.091711 -0.042854 22 C 2.807174 -3.927835 -0.753133 23 C 2.578549 -5.298332 -0.822334 24 C 1.467771 -5.867100 -0.202123 25 C 0.579317 -5.050918 0.496388 26 C 0.792026 -3.679419 0.582969 27 C 1.057574 -0.801796 -0.009193 28 C -0.097983 -1.104789 -0.761520 29 C -1.169441 -0.225134 -0.809304 30 C -1.133680 1.001188 -0.109567 31 C 0.021941 1.304245 0.642693 32 C 1.093370 0.424573 0.690476 33 N -2.222167 1.900700 -0.184682 34 C -1.992740 3.291112 -0.078475 35 C -0.867843 3.877574 -0.704071 36 C -0.655294 5.249260 -0.620066 37 C -1.544695 6.066870 0.075555 38 C -2.656302 5.499356 0.695441 39 C -2.884806 4.128725 0.628796 40 C -3.543541 1.399815 -0.127058 41 C -3.852749 0.221195 0.585499 42 C -5.147065 -0.277331 0.613415 43 C -6.193297 0.381542 -0.068709 44 C -5.884310 1.561650 -0.780318 45 C -4.590224 2.059838 -0.808166 46 N -7.512033 -0.125091 -0.032745 47 C -7.729642 -1.521439 -0.061686 48 C -8.820055 -2.091552 0.632197 49 C -9.033687 -3.470935 0.610081 50 C -8.160379 -4.300960 -0.101152 51 C -7.081438 -3.747680 -0.785242 52 C -6.858851 -2.374860 -0.776227 53 C -8.609298 0.764366 -0.039993 54 C -8.535560 2.003279 0.637695 55 C -9.621293 2.872465 0.629184 56 C -10.797141 2.536921 -0.039829 57 C -10.881181 1.317353 -0.709308 58 C -9.805326 0.435808 -0.718587 59 H 4.310862 -2.785568 1.246847 60 H 6.604213 -1.903560 1.191544 61 H 2.981006 0.518117 -1.249396 62 H 3.283408 -5.934922 -1.378326 63 H 1.293305 -6.950439 -0.263199 64 H -0.299582 -5.492384 0.990250 65 H 0.079731 -3.050893 1.139621 66 H 7.549224 -2.080154 -1.320808 67 H 9.482090 -3.628004 -1.296031 68 H 11.568093 -3.037216 -0.066280 69 C 12.030829 -0.779286 1.366820 70 H 9.794842 0.707023 1.156293 71 H 6.309439 4.593258 1.225393 72 H 8.261614 5.584325 0.024591 73 H 9.827452 4.096859 -1.228447 74 H -0.154817 3.247951 -1.258549 75 H 0.224206 5.689734 -1.113749 76 H -1.370364 7.150344 0.134578 77 H -3.361941 6.137102 1.249114 78 H -3.768460 3.700019 1.126607 79 H -6.677222 2.102109 -1.322454 80 H -4.383871 2.984306 -1.371494 81 H -11.805003 1.045770 -1.242253 82 H -11.651106 3.228677 -0.039652 83 H -9.547261 3.832719 1.161738 84 H -7.615345 2.285879 1.172105 85 C -10.174012 -4.053434 1.356484 86 H -8.328423 -5.387296 -0.118940 87 H -6.395894 -4.400974 -1.346303 88 H 5.273263 1.400637 -1.303925 89 H 3.690171 -3.498150 -1.251293 90 H -0.160000 -2.052983 -1.319966 91 H -2.057509 -0.494154 -1.403679 92 H 0.083949 2.252476 1.201061 93 H 1.981452 0.693566 1.284824 94 H 5.914139 2.151087 1.183985 95 H 9.459984 1.649941 -1.291636 96 H -3.060391 -0.319391 1.128142 97 H -5.352756 -1.202105 1.176486 98 H -9.891221 -0.522840 -1.253667 99 H -9.514154 -1.446152 1.193635 100 H -6.000524 -1.957078 -1.324455 101 H -10.543782 -4.982981 0.857833 102 H -9.852279 -4.317609 2.395629 103 H -11.021477 -3.328060 1.427001 104 H 12.180650 0.327873 1.400520 105 H 11.953747 -1.153986 2.418859 106 H 12.930960 -1.244445 0.894824 ################################################### 9. MDTAB 1 C 11.539846 0.646290 0.024078 2 C 10.373956 -0.038008 0.438861 3 C 10.490298 -1.388380 0.841072 4 C 11.728728 -2.021363 0.821638 5 C 12.872048 -1.336888 0.413250 6 C 12.769150 -0.004178 0.017984 7 N 9.120657 0.613510 0.445263 8 C 9.035454 1.985307 0.775278 9 C 9.911448 2.554420 1.725796 10 C 9.829676 3.911063 2.045250 11 C 8.869651 4.717302 1.424402 12 C 7.999329 4.163488 0.489327 13 C 8.072216 2.814969 0.157497 14 C 7.944417 -0.116131 0.161715 15 C 7.946565 -1.148350 -0.802248 16 C 6.791442 -1.862241 -1.085205 17 C 5.580383 -1.577554 -0.417385 18 C 5.577993 -0.546106 0.546806 19 C 6.733088 0.167982 0.829727 20 N 4.403354 -2.306415 -0.704658 21 C 4.486334 -3.685715 -0.999529 22 C 3.612257 -4.278773 -1.939271 23 C 3.702623 -5.638253 -2.219223 24 C 4.655884 -6.434058 -1.586216 25 C 5.525161 -5.858528 -0.661077 26 C 5.448328 -4.502384 -0.361842 27 C 3.152898 -1.652396 -0.707233 28 C 1.979616 -2.329093 -0.301563 29 C 0.753019 -1.677832 -0.307827 30 C 0.646178 -0.338475 -0.706619 31 C 1.808242 0.335930 -1.105348 32 C 3.041682 -0.302315 -1.111978 33 C -0.646142 0.338783 -0.706501 34 C -0.752904 1.678153 -0.307726 35 C -1.979498 2.329414 -0.301237 36 C -3.152865 1.652699 -0.706644 37 C -3.041725 0.302616 -1.111388 38 C -1.808283 -0.335631 -1.104984 39 N -4.403316 2.306728 -0.703642 40 C -4.486466 3.685873 -0.999192 41 C -3.612441 4.278664 -1.939144 42 C -3.702918 5.638036 -2.219589 43 C -4.656253 6.433987 -1.586883 44 C -5.525496 5.858716 -0.661549 45 C -5.448552 4.502688 -0.361823 46 C -5.580340 1.577702 -0.416764 47 C -6.791284 1.862265 -1.084838 48 C -7.946405 1.148279 -0.802103 49 C -7.944360 0.116074 0.161874 50 C -6.733139 -0.167925 0.830134 51 C -5.578049 0.546257 0.547435 52 N -9.120595 -0.613677 0.445165 53 C -10.373937 0.037761 0.438635 54 C -10.490419 1.388130 0.840814 55 C -11.728890 2.021031 0.821213 56 C -12.872111 1.336473 0.412689 57 C -12.769075 0.003763 0.017457 58 C -11.539729 -0.646623 0.023717 59 C -9.035321 -1.985425 0.775369 60 C -8.071913 -2.815071 0.157825 61 C -7.998971 -4.163549 0.489801 62 C -8.869399 -4.717343 1.424794 63 C -9.829586 -3.911122 2.045406 64 C -9.911416 -2.554513 1.725803 65 H -0.146882 -2.222064 0.018984 66 H 2.032821 -3.380870 0.021142 67 H 3.936945 0.252534 -1.433883 68 H 1.743710 1.385812 -1.431465 69 H 2.853374 -3.666405 -2.450876 70 H 3.014361 -6.084282 -2.953124 71 H 4.721856 -7.506972 -1.815054 72 H 6.279717 -6.480195 -0.155725 73 H 6.143900 -4.065718 0.371530 74 H 6.828896 -2.662957 -1.841572 75 H 8.875218 -1.397642 -1.340860 76 H 6.695382 0.968392 1.586453 77 H 4.649354 -0.297098 1.085595 78 H 9.598805 -1.945959 1.167676 79 H 11.801531 -3.073091 1.137466 80 H 13.847046 -1.843905 0.402868 81 H 13.666763 0.542948 -0.307879 82 H 11.478705 1.699487 -0.291654 83 H 10.671882 1.928448 2.219226 84 C 10.747515 4.487846 3.056009 85 H 8.804812 5.785681 1.675541 86 H 7.245237 4.798794 0.000178 87 H 7.375660 2.396237 -0.584923 88 H 0.147063 2.222394 0.018887 89 H -2.032644 3.381202 0.021443 90 H -3.937047 -0.252247 -1.433106 91 H -1.743816 -1.385521 -1.431090 92 H -2.853499 3.666181 -2.450527 93 H -3.014685 6.083857 -2.953645 94 H -4.722314 7.506814 -1.816105 95 H -6.280115 6.480501 -0.156436 96 H -6.144098 4.066221 0.371693 97 H -6.828661 2.662964 -1.841227 98 H -8.874970 1.397480 -1.340905 99 H -6.695516 -0.968322 1.586878 100 H -4.649494 0.297338 1.086408 101 H -9.599006 1.945773 1.167523 102 H -11.801802 3.072758 1.137017 103 H -13.847143 1.843424 0.402176 104 H -13.666610 -0.543428 -0.308511 105 H -11.478475 -1.699820 -0.291989 106 H -10.671983 -1.928563 2.219053 107 C -10.747563 -4.487825 3.056085 108 H -8.804505 -5.785693 1.676044 109 H -7.244750 -4.798844 0.000837 110 H -7.375274 -2.396354 -0.584524 111 H -10.949293 -5.566287 2.842455 112 H -10.287408 -4.412374 4.073778 113 H -11.722509 -3.941400 3.072207 114 H 10.950529 5.565869 2.841369 115 H 10.286507 4.413978 4.073432 116 H 11.721878 3.940428 3.073458 ################# END OF FILE #####################