Twist sense control in terminally functionalized ortho-phenylenes ================================================================= Supporting Information Gopi Nath Vemuri, Rathiesh R. Pandian, Brian J. Spinello, Erika B. Stopler, Zacharias J. Kinney, and C. Scott Hartley* Department of Chemistry & Biochemistry, Miami University, Oxford, OH 45056, USA Table of Contents ----------------- To locate a set of coordinates, please search for the following headings. - (M)-S1 - (M)-oP6(p-H), anti/anti - (M)-oP6(p-H), syn/anti - (M)-oP6(p-H), syn/syn - anti-(M)-(R)-oP4(p-tBu) - syn-(P)-(R)-oP4(p-tBu) - (M)-oP6(o-H), oo - (M)-oP6(o-H), io - (M)-oP6(o-H), ii - (M,i)-(R)-oP4(p-tBu) - (M,o)-(R)-oP4(p-tBu) - (P,i)-(R)-oP4(p-tBu) - (P,o)-(R)-oP4(p-tBu) - (M,i)-(S)-oP4(o-Bo) - (M,o)-(S)-oP4(o-Bo) - (P,i)-(S)-oP4(o-Bo) - (P,o)-(S)-oP4(o-Bo) (M)-S1 --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.700498 2.921772 -2.761227 2 6 0 -0.533036 3.690181 -2.018707 3 6 0 -0.002095 5.550674 -0.035349 4 6 0 -1.287240 3.618604 -0.835427 5 6 0 0.438683 4.663194 -2.242889 6 6 0 0.707938 5.622080 -1.225501 7 6 0 -1.003791 4.582370 0.143059 8 1 0 0.169317 6.266441 0.757026 9 6 0 -2.309475 2.549768 -0.732756 10 6 0 -4.410089 0.661360 -0.689534 11 6 0 -3.250004 2.479034 -1.780280 12 6 0 -2.401619 1.640174 0.331828 13 6 0 -3.463002 0.716820 0.327924 14 6 0 -4.297216 1.562997 -1.776858 15 1 0 -3.174424 3.202109 -2.583724 16 1 0 -3.510695 0.003362 1.139802 17 6 0 -1.497438 1.627758 1.511048 18 6 0 0.008724 1.667279 3.913012 19 6 0 -2.120932 1.715982 2.773602 20 6 0 -0.096169 1.544257 1.459763 21 6 0 0.624042 1.571985 2.671536 22 6 0 -1.405623 1.748425 3.964745 23 1 0 -3.198708 1.815944 2.796034 24 1 0 1.699789 1.467809 2.619550 25 6 0 0.707938 1.466268 0.214531 26 6 0 2.372057 1.540837 -2.077190 27 6 0 1.754412 2.403542 0.088902 28 6 0 0.515802 0.533750 -0.818729 29 6 0 1.348282 0.609425 -1.953723 30 6 0 2.583424 2.463227 -1.023516 31 1 0 1.873097 3.133061 0.879798 32 1 0 1.213483 -0.136310 -2.726520 33 6 0 -0.515802 -0.533750 -0.818729 34 6 0 -2.583424 -2.463227 -1.023516 35 6 0 -1.348282 -0.609425 -1.953723 36 6 0 -0.707938 -1.466268 0.214531 37 6 0 -1.754412 -2.403542 0.088902 38 6 0 -2.372057 -1.540837 -2.077190 39 1 0 -1.213483 0.136310 -2.726520 40 1 0 -1.873097 -3.133061 0.879798 41 6 0 0.096169 -1.544257 1.459763 42 6 0 1.405623 -1.748425 3.964745 43 6 0 -0.624042 -1.571985 2.671536 44 6 0 1.497438 -1.627758 1.511048 45 6 0 2.120932 -1.715982 2.773602 46 6 0 -0.008724 -1.667279 3.913012 47 1 0 -1.699789 -1.467809 2.619550 48 1 0 3.198708 -1.815944 2.796034 49 6 0 2.401619 -1.640174 0.331828 50 6 0 4.297216 -1.562997 -1.776858 51 6 0 3.463002 -0.716820 0.327924 52 6 0 2.309475 -2.549768 -0.732756 53 6 0 3.250004 -2.479034 -1.780280 54 6 0 4.410089 -0.661360 -0.689534 55 1 0 3.510695 -0.003362 1.139802 56 1 0 3.174424 -3.202109 -2.583724 57 6 0 1.287240 -3.618604 -0.835427 58 6 0 -0.707938 -5.622080 -1.225501 59 6 0 0.533036 -3.690181 -2.018707 60 6 0 1.003791 -4.582370 0.143059 61 6 0 0.002095 -5.550674 -0.035349 62 6 0 -0.438683 -4.663194 -2.242889 63 1 0 0.700498 -2.921772 -2.761227 64 1 0 -0.169317 -6.266441 0.757026 65 7 0 -1.794895 4.709757 1.374968 66 8 0 -1.210670 5.087127 2.399520 67 8 0 -3.007913 4.487514 1.321215 68 7 0 1.794895 -4.709757 1.374968 69 8 0 1.210670 -5.087127 2.399520 70 8 0 3.007913 -4.487514 1.321215 71 8 0 -1.664028 -6.551809 -1.508471 72 8 0 -1.178737 -4.769401 -3.372855 73 8 0 5.249812 -1.459890 -2.755974 74 8 0 5.454905 0.215791 -0.735487 75 8 0 1.965445 -1.857325 5.209115 76 8 0 -0.664282 -1.682141 5.111504 77 8 0 -3.602376 -3.361793 -1.192459 78 8 0 -3.217687 -1.635762 -3.149544 79 8 0 3.217687 1.635762 -3.149544 80 8 0 3.602376 3.361793 -1.192459 81 8 0 0.664282 1.682141 5.111504 82 8 0 -1.965445 1.857325 5.209115 83 8 0 -5.454905 -0.215791 -0.735487 84 8 0 -5.249812 1.459890 -2.755974 85 8 0 1.178737 4.769401 -3.372855 86 8 0 1.664028 6.551809 -1.508471 87 6 0 1.922534 7.548726 -0.508064 88 1 0 2.276643 7.085813 0.423169 89 1 0 2.701325 8.189606 -0.925398 90 1 0 1.017976 8.135826 -0.301139 91 6 0 0.915135 3.829928 -4.428706 92 1 0 -0.115532 3.939606 -4.791244 93 1 0 1.624188 4.074281 -5.221381 94 1 0 1.080539 2.805597 -4.078845 95 6 0 -3.385708 2.036750 5.268560 96 1 0 -3.911147 1.167746 4.847043 97 1 0 -3.627727 2.136951 6.328836 98 1 0 -3.687896 2.940459 4.722595 99 6 0 2.095210 1.620814 5.070524 100 1 0 2.429706 0.696874 4.583920 101 1 0 2.506810 2.488721 4.535992 102 1 0 2.421973 1.632035 6.112503 103 6 0 -5.176802 2.395852 -3.836853 104 1 0 -4.230582 2.289426 -4.386947 105 1 0 -6.015750 2.156811 -4.493862 106 1 0 -5.266034 3.427690 -3.470504 107 6 0 -5.624754 -1.082099 0.393173 108 1 0 -5.804929 -0.498510 1.306865 109 1 0 -6.493795 -1.702059 0.163443 110 1 0 -4.741416 -1.715132 0.531107 111 6 0 3.829488 4.296589 -0.131505 112 1 0 4.654173 4.929409 -0.465530 113 1 0 2.938062 4.906270 0.049840 114 1 0 4.105411 3.778840 0.797925 115 6 0 3.028266 0.694969 -4.211206 116 1 0 3.126968 -0.332463 -3.842781 117 1 0 2.038892 0.821140 -4.675506 118 1 0 3.812295 0.908154 -4.940629 119 6 0 3.385708 -2.036750 5.268560 120 1 0 3.627727 -2.136951 6.328836 121 1 0 3.687896 -2.940459 4.722595 122 1 0 3.911147 -1.167746 4.847043 123 6 0 -2.095210 -1.620814 5.070524 124 1 0 -2.429706 -0.696874 4.583920 125 1 0 -2.506810 -2.488721 4.535992 126 1 0 -2.421973 -1.632035 6.112503 127 6 0 -3.829488 -4.296589 -0.131505 128 1 0 -4.105411 -3.778840 0.797925 129 1 0 -4.654173 -4.929409 -0.465530 130 1 0 -2.938062 -4.906270 0.049840 131 6 0 -3.028266 -0.694969 -4.211206 132 1 0 -3.812295 -0.908154 -4.940629 133 1 0 -3.126968 0.332463 -3.842781 134 1 0 -2.038892 -0.821140 -4.675506 135 6 0 -0.915135 -3.829928 -4.428706 136 1 0 0.115532 -3.939606 -4.791244 137 1 0 -1.624188 -4.074281 -5.221381 138 1 0 -1.080539 -2.805597 -4.078845 139 6 0 -1.922534 -7.548726 -0.508064 140 1 0 -2.276643 -7.085813 0.423169 141 1 0 -2.701325 -8.189606 -0.925398 142 1 0 -1.017976 -8.135826 -0.301139 143 6 0 5.176802 -2.395852 -3.836853 144 1 0 6.015750 -2.156811 -4.493862 145 1 0 5.266034 -3.427690 -3.470504 146 1 0 4.230582 -2.289426 -4.386947 147 6 0 5.624754 1.082099 0.393173 148 1 0 5.804929 0.498510 1.306865 149 1 0 6.493795 1.702059 0.163443 150 1 0 4.741416 1.715132 0.531107 --------------------------------------------------------------------- (M)-oP6(p-H), anti/anti --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.557467 2.182324 2.098982 2 6 0 -1.111956 1.250662 2.095010 3 6 0 -2.422939 -1.184797 2.140311 4 6 0 -1.406405 0.619223 0.875743 5 6 0 -1.461185 0.666975 3.303442 6 6 0 -2.108016 -0.565394 3.344971 7 6 0 -2.102345 -0.614065 0.894707 8 1 0 -2.362746 -1.023605 4.293549 9 1 0 -2.958384 -2.129427 2.156341 10 6 0 -0.966654 1.314913 -0.365170 11 6 0 -0.272966 2.813792 -2.659441 12 6 0 -1.311640 2.671664 -0.480664 13 6 0 -0.230262 0.706145 -1.410912 14 6 0 0.075457 1.472233 -2.548400 15 6 0 -0.953946 3.405954 -1.603172 16 1 0 -1.879133 3.149413 0.310413 17 1 0 0.654174 1.011905 -3.341682 18 1 0 0.007419 3.399994 -3.528365 19 6 0 0.230262 -0.706145 -1.410912 20 6 0 0.953946 -3.405954 -1.603172 21 6 0 -0.075457 -1.472233 -2.548400 22 6 0 0.966654 -1.314913 -0.365170 23 6 0 1.311640 -2.671664 -0.480664 24 6 0 0.272966 -2.813792 -2.659441 25 1 0 -0.654174 -1.011905 -3.341682 26 1 0 1.879133 -3.149413 0.310413 27 6 0 1.406405 -0.619223 0.875743 28 6 0 2.108016 0.565394 3.344971 29 6 0 1.111956 -1.250662 2.095010 30 6 0 2.102345 0.614065 0.894707 31 6 0 2.422939 1.184797 2.140311 32 6 0 1.461185 -0.666975 3.303442 33 1 0 0.557467 -2.182324 2.098982 34 1 0 2.958384 2.129427 2.156341 35 1 0 2.362746 1.023605 4.293549 36 6 0 2.551009 1.318384 -0.327898 37 6 0 3.406075 2.701652 -2.639746 38 6 0 2.379090 2.711459 -0.443099 39 6 0 3.182343 0.632149 -1.378495 40 6 0 3.603828 1.315278 -2.515632 41 6 0 2.793723 3.392476 -1.578217 42 1 0 1.866416 3.252908 0.345217 43 1 0 3.338280 -0.438716 -1.300642 44 1 0 4.088643 0.772753 -3.324842 45 1 0 2.625146 4.460508 -1.670578 46 6 0 -2.551009 -1.318384 -0.327898 47 6 0 -3.406075 -2.701652 -2.639746 48 6 0 -3.182343 -0.632149 -1.378495 49 6 0 -2.379090 -2.711459 -0.443099 50 6 0 -2.793723 -3.392476 -1.578217 51 6 0 -3.603828 -1.315278 -2.515632 52 1 0 -3.338280 0.438716 -1.300642 53 1 0 -1.866416 -3.252908 0.345217 54 1 0 -2.625146 -4.460508 -1.670578 55 1 0 -4.088643 -0.772753 -3.324842 56 8 0 -1.026972 1.310421 4.471378 57 6 0 -1.937935 1.635295 5.453558 58 8 0 -3.131099 1.466712 5.358809 59 6 0 -1.209069 2.224874 6.636195 60 1 0 -1.931174 2.543460 7.389439 61 1 0 -0.595393 3.073042 6.313795 62 1 0 -0.533217 1.472278 7.059274 63 8 0 -1.331939 4.753015 -1.731233 64 6 0 -0.785839 5.675335 -0.860447 65 6 0 -1.311640 7.051007 -1.186331 66 1 0 -1.004035 7.328067 -2.201275 67 1 0 -0.918605 7.771529 -0.467529 68 1 0 -2.406906 7.047947 -1.163190 69 8 0 0.000553 5.398822 0.014926 70 1 0 -0.007419 -3.399994 -3.528365 71 8 0 1.331939 -4.753015 -1.731233 72 6 0 0.785839 -5.675335 -0.860447 73 6 0 1.311640 -7.051007 -1.186331 74 1 0 2.406906 -7.047947 -1.163190 75 1 0 1.004035 -7.328067 -2.201275 76 1 0 0.918605 -7.771529 -0.467529 77 8 0 -0.000553 -5.398822 0.014926 78 8 0 1.026972 -1.310421 4.471378 79 6 0 1.937935 -1.635295 5.453558 80 6 0 1.209069 -2.224874 6.636195 81 1 0 0.595393 -3.073042 6.313795 82 1 0 0.533217 -1.472278 7.059274 83 1 0 1.931174 -2.543460 7.389439 84 8 0 3.131099 -1.466712 5.358809 85 6 0 -3.821923 -3.370368 -3.878995 86 1 0 -4.333565 -2.719376 -4.611854 87 7 0 -3.610693 -4.606670 -4.124403 88 6 0 -4.075677 -5.129461 -5.399924 89 1 0 -4.778566 -5.953911 -5.216592 90 1 0 -3.223601 -5.555553 -5.947507 91 1 0 -4.569474 -4.373978 -6.037530 92 6 0 3.821923 3.370368 -3.878995 93 1 0 4.333565 2.719376 -4.611854 94 7 0 3.610693 4.606670 -4.124403 95 6 0 4.075677 5.129461 -5.399924 96 1 0 3.223601 5.555553 -5.947507 97 1 0 4.569474 4.373978 -6.037530 98 1 0 4.778566 5.953911 -5.216592 --------------------------------------------------------------------- (M)-oP6(p-H), syn/anti --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.839054 -0.778262 -1.097373 2 6 0 -1.958720 -1.355948 -1.355825 3 6 0 0.282773 -2.883795 -1.897178 4 6 0 -0.723615 -0.708826 -1.520897 5 6 0 -2.059973 -2.735681 -1.452729 6 6 0 -0.939264 -3.520948 -1.710470 7 6 0 0.420790 -1.485295 -1.825161 8 1 0 -1.022662 -4.599898 -1.768919 9 1 0 1.158830 -3.480643 -2.132905 10 6 0 -0.716513 0.772905 -1.374244 11 6 0 -0.850631 3.594857 -1.281178 12 6 0 -1.676694 1.481294 -2.115271 13 6 0 0.176887 1.495565 -0.546172 14 6 0 0.097315 2.898463 -0.539103 15 6 0 -1.744424 2.866478 -2.055922 16 1 0 -2.362013 0.941195 -2.759630 17 1 0 0.767486 3.451494 0.109881 18 1 0 -0.914767 4.677309 -1.239942 19 6 0 1.227447 0.879829 0.304905 20 6 0 3.372355 -0.162720 1.775396 21 6 0 2.529051 1.392571 0.174286 22 6 0 1.001857 -0.157690 1.242034 23 6 0 2.093597 -0.669861 1.962220 24 6 0 3.605430 0.885408 0.893621 25 1 0 2.706030 2.175451 -0.554978 26 1 0 1.933496 -1.459784 2.687741 27 6 0 -0.328042 -0.762616 1.527659 28 6 0 -2.775036 -2.099829 1.989988 29 6 0 -0.407826 -2.164088 1.495884 30 6 0 -1.491687 -0.017095 1.837586 31 6 0 -2.697244 -0.712454 2.046481 32 6 0 -1.609883 -2.815796 1.727351 33 1 0 0.468504 -2.747540 1.236823 34 1 0 -3.589876 -0.143210 2.288207 35 1 0 -3.714451 -2.614784 2.153636 36 6 0 -1.500127 1.454461 2.001385 37 6 0 -1.553116 4.262426 2.328085 38 6 0 -2.538061 2.220993 1.448655 39 6 0 -0.497890 2.115341 2.740504 40 6 0 -0.520586 3.493710 2.899861 41 6 0 -2.563068 3.602720 1.609527 42 1 0 -3.302275 1.738251 0.848663 43 1 0 0.301471 1.533813 3.188070 44 1 0 0.255832 3.997645 3.467462 45 1 0 -3.359628 4.183688 1.150444 46 6 0 1.750776 -0.901832 -2.112771 47 6 0 4.309220 0.175733 -2.643713 48 6 0 1.897666 0.200758 -2.970656 49 6 0 2.907922 -1.472055 -1.547768 50 6 0 4.164484 -0.942913 -1.803109 51 6 0 3.158550 0.729411 -3.231719 52 1 0 1.019068 0.643034 -3.428480 53 1 0 2.809905 -2.305939 -0.860380 54 1 0 5.046359 -1.369416 -1.336308 55 1 0 3.259982 1.586443 -3.894554 56 8 0 -3.308094 -3.303644 -1.159551 57 6 0 -3.899544 -4.164137 -2.059490 58 8 0 -3.447792 -4.426575 -3.149453 59 6 0 -5.176080 -4.708309 -1.466404 60 1 0 -5.691275 -5.321577 -2.207233 61 1 0 -5.819592 -3.885344 -1.137430 62 1 0 -4.936775 -5.312112 -0.582953 63 8 0 -2.675043 3.569267 -2.841348 64 6 0 -4.015335 3.446329 -2.536019 65 6 0 -4.834507 4.248704 -3.516326 66 1 0 -4.507656 5.294365 -3.507917 67 1 0 -5.890680 4.180348 -3.251464 68 1 0 -4.674936 3.862703 -4.529642 69 8 0 -4.442925 2.791183 -1.614198 70 1 0 4.610323 1.269131 0.751668 71 8 0 4.455454 -0.646899 2.527471 72 6 0 4.855234 -1.955698 2.344053 73 6 0 6.029746 -2.255400 3.241766 74 1 0 5.762164 -2.053953 4.284949 75 1 0 6.866223 -1.596211 2.983007 76 1 0 6.324373 -3.298898 3.120967 77 8 0 4.333114 -2.722684 1.569182 78 8 0 -1.619575 -4.208700 1.565653 79 6 0 -2.098818 -5.013808 2.576933 80 6 0 -2.087445 -6.451844 2.119405 81 1 0 -1.089251 -6.725174 1.760884 82 1 0 -2.782563 -6.571002 1.279822 83 1 0 -2.386206 -7.100355 2.944347 84 8 0 -2.464947 -4.608578 3.655214 85 6 0 5.612397 0.798652 -2.907643 86 1 0 5.590944 1.641556 -3.622957 87 7 0 6.703083 0.423910 -2.356946 88 6 0 7.918062 1.140985 -2.712016 89 1 0 8.644779 0.432156 -3.132507 90 1 0 8.371177 1.556334 -1.801216 91 1 0 7.756449 1.959323 -3.436815 92 6 0 -1.602943 5.725492 2.441457 93 1 0 -2.481449 6.199499 1.965649 94 7 0 -0.711204 6.424402 3.032548 95 6 0 -0.895826 7.867090 3.061937 96 1 0 -0.925821 8.205204 4.106986 97 1 0 -1.813054 8.209104 2.549124 98 1 0 -0.026046 8.351703 2.597130 --------------------------------------------------------------------- (M)-oP6(p-H), syn/syn --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.564941 2.178218 2.153413 2 6 0 -1.116868 1.244997 2.150011 3 6 0 -2.424007 -1.192466 2.195218 4 6 0 -1.410247 0.612659 0.931149 5 6 0 -1.464520 0.660626 3.358574 6 6 0 -2.109372 -0.572833 3.399855 7 6 0 -2.103895 -0.621861 0.949270 8 1 0 -2.364106 -1.031143 4.348389 9 1 0 -2.959753 -2.136895 2.211503 10 6 0 -0.974980 1.309859 -0.310141 11 6 0 -0.303287 2.807083 -2.611178 12 6 0 -1.336328 2.661805 -0.430179 13 6 0 -0.234093 0.705038 -1.354692 14 6 0 0.065415 1.471378 -2.493852 15 6 0 -0.993811 3.394114 -1.558476 16 1 0 -1.911158 3.135254 0.358478 17 1 0 0.648755 1.015437 -3.286244 18 1 0 -0.039288 3.389686 -3.487718 19 6 0 0.234093 -0.705038 -1.354692 20 6 0 0.993811 -3.394114 -1.558476 21 6 0 -0.065415 -1.471378 -2.493852 22 6 0 0.974980 -1.309859 -0.310141 23 6 0 1.336328 -2.661805 -0.430179 24 6 0 0.303287 -2.807083 -2.611178 25 1 0 -0.648755 -1.015437 -3.286244 26 1 0 1.911158 -3.135254 0.358478 27 6 0 1.410247 -0.612659 0.931149 28 6 0 2.109372 0.572833 3.399855 29 6 0 1.116868 -1.244997 2.150011 30 6 0 2.103895 0.621861 0.949270 31 6 0 2.424007 1.192466 2.195218 32 6 0 1.464520 -0.660626 3.358574 33 1 0 0.564941 -2.178218 2.153413 34 1 0 2.959753 2.136895 2.211503 35 1 0 2.364106 1.031143 4.348389 36 6 0 2.551452 1.326019 -0.273967 37 6 0 3.420304 2.697188 -2.588640 38 6 0 2.389669 2.715726 -0.386864 39 6 0 3.177220 0.634795 -1.331298 40 6 0 3.602333 1.305563 -2.469442 41 6 0 2.816820 3.389554 -1.526603 42 1 0 1.882333 3.263554 0.400203 43 1 0 3.325583 -0.437067 -1.250515 44 1 0 4.080302 0.767075 -3.282228 45 1 0 2.656691 4.462024 -1.609385 46 6 0 -2.551452 -1.326019 -0.273967 47 6 0 -3.420304 -2.697188 -2.588640 48 6 0 -3.177220 -0.634795 -1.331298 49 6 0 -2.389669 -2.715726 -0.386864 50 6 0 -2.816820 -3.389554 -1.526603 51 6 0 -3.602333 -1.305563 -2.469442 52 1 0 -3.325583 0.437067 -1.250515 53 1 0 -1.882333 -3.263554 0.400203 54 1 0 -2.656691 -4.462024 -1.609385 55 1 0 -4.080302 -0.767075 -3.282228 56 8 0 -1.031666 1.305282 4.526320 57 6 0 -1.942895 1.628191 5.508988 58 8 0 -3.135620 1.456227 5.415235 59 6 0 -1.214825 2.221000 6.690518 60 1 0 -1.937115 2.535143 7.445430 61 1 0 -0.606749 3.072892 6.367250 62 1 0 -0.533622 1.472202 7.111690 63 8 0 -1.408634 4.730479 -1.694504 64 6 0 -0.854240 5.678006 -0.858466 65 6 0 -1.464520 7.027315 -1.146103 66 1 0 -1.339811 7.276328 -2.205614 67 1 0 -0.988919 7.783952 -0.520295 68 1 0 -2.540758 6.992737 -0.941183 69 8 0 -0.006714 5.438195 -0.030160 70 1 0 0.039288 -3.389686 -3.487718 71 8 0 1.408634 -4.730479 -1.694504 72 6 0 0.854240 -5.678006 -0.858466 73 6 0 1.464520 -7.027315 -1.146103 74 1 0 2.540758 -6.992737 -0.941183 75 1 0 1.339811 -7.276328 -2.205614 76 1 0 0.988919 -7.783952 -0.520295 77 8 0 0.006714 -5.438195 -0.030160 78 8 0 1.031666 -1.305282 4.526320 79 6 0 1.942895 -1.628191 5.508988 80 6 0 1.214825 -2.221000 6.690518 81 1 0 0.606749 -3.072892 6.367250 82 1 0 0.533622 -1.472202 7.111690 83 1 0 1.937115 -2.535143 7.445430 84 8 0 3.135620 -1.456227 5.415235 85 6 0 -3.820420 -3.445904 -3.786688 86 1 0 -3.639369 -4.535621 -3.736357 87 7 0 -4.333553 -2.906019 -4.825001 88 6 0 -4.676267 -3.777589 -5.938205 89 1 0 -4.140158 -3.442507 -6.836932 90 1 0 -5.749131 -3.680514 -6.154743 91 1 0 -4.442870 -4.842608 -5.758000 92 6 0 3.820420 3.445904 -3.786688 93 1 0 3.639369 4.535621 -3.736357 94 7 0 4.333553 2.906019 -4.825001 95 6 0 4.676267 3.777589 -5.938205 96 1 0 5.749131 3.680514 -6.154743 97 1 0 4.442870 4.842608 -5.758000 98 1 0 4.140158 3.442507 -6.836932 --------------------------------------------------------------------- anti-(M)-(R)-oP4(p-tBu) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.179227 -0.120925 2.271518 2 6 0 0.585625 0.238642 2.421791 3 6 0 -1.423724 -0.875769 3.169918 4 6 0 -1.563138 0.821906 1.431022 5 6 0 -0.171192 0.993841 1.526382 6 6 0 -0.037577 -0.702233 3.246708 7 1 0 -1.918794 -1.599435 3.812765 8 1 0 0.321379 1.698569 0.863235 9 1 0 1.663648 0.371166 2.461406 10 6 0 -2.344795 1.641357 0.471113 11 6 0 -3.767471 3.336031 -1.287526 12 6 0 -2.060081 3.016228 0.384616 13 6 0 -3.362490 1.108060 -0.360001 14 6 0 -4.062454 1.974600 -1.217358 15 6 0 -2.752727 3.859783 -0.482956 16 1 0 -1.290287 3.427048 1.032176 17 1 0 -4.833790 1.556220 -1.858686 18 6 0 -3.736868 -0.335955 -0.391396 19 6 0 -4.606330 -3.020663 -0.371800 20 6 0 -5.078883 -0.667236 -0.138162 21 6 0 -2.815101 -1.378996 -0.659707 22 6 0 -3.273556 -2.708390 -0.636590 23 6 0 -5.518127 -1.991231 -0.125055 24 1 0 -5.778673 0.135820 0.077756 25 1 0 -2.566621 -3.504893 -0.852568 26 1 0 -4.930624 -4.057976 -0.367355 27 6 0 -1.383572 -1.127507 -0.946888 28 6 0 1.364496 -0.607700 -1.353707 29 6 0 -0.396631 -1.901522 -0.305532 30 6 0 -0.970345 -0.120542 -1.834231 31 6 0 0.383725 0.133021 -2.034914 32 6 0 0.952930 -1.645776 -0.498275 33 1 0 -0.704901 -2.672411 0.394212 34 1 0 -1.714621 0.474582 -2.352500 35 1 0 0.691910 0.926949 -2.712241 36 1 0 1.707150 -2.216799 0.033930 37 1 0 -2.509158 4.918382 -0.520581 38 6 0 2.775960 -0.235661 -1.511376 39 1 0 2.968367 0.578027 -2.234559 40 7 0 3.724278 -0.769024 -0.844319 41 6 0 5.075548 -0.257503 -1.043000 42 1 0 5.086432 0.530585 -1.821054 43 1 0 0.550951 -1.297678 3.940033 44 1 0 -3.253945 -0.261186 2.218632 45 1 0 -6.561195 -2.215336 0.082421 46 1 0 -4.321192 3.977974 -1.967649 47 6 0 5.959189 -1.419415 -1.523013 48 1 0 5.556002 -1.825027 -2.457690 49 1 0 6.983936 -1.082077 -1.706911 50 1 0 5.977046 -2.223447 -0.780090 51 6 0 5.585076 0.432640 0.269338 52 6 0 5.659728 -0.557207 1.444250 53 1 0 6.384876 -1.354726 1.246126 54 1 0 5.976684 -0.028224 2.351901 55 1 0 4.681109 -1.013169 1.626521 56 6 0 4.620975 1.577889 0.632118 57 1 0 4.523345 2.281752 -0.205364 58 1 0 3.625263 1.192475 0.874629 59 1 0 5.003919 2.126553 1.501276 60 6 0 6.978933 1.034258 0.013179 61 1 0 6.960301 1.705859 -0.855104 62 1 0 7.296307 1.614040 0.888675 63 1 0 7.727857 0.255407 -0.165887 --------------------------------------------------------------------- syn-(P)-(R)-oP4(p-tBu) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.642747 -0.435324 2.161011 2 6 0 -0.035297 -0.878178 2.814912 3 6 0 2.291969 -1.507177 2.983006 4 6 0 1.659154 0.428288 1.649600 5 6 0 0.316902 0.193022 1.994283 6 6 0 0.951188 -1.735476 3.311360 7 1 0 3.067303 -2.163312 3.370826 8 1 0 -0.455629 0.835754 1.583017 9 1 0 -1.081670 -1.052464 3.052666 10 6 0 2.007320 1.580229 0.780786 11 6 0 2.596039 3.870257 -0.766400 12 6 0 1.394992 2.819460 1.041128 13 6 0 2.926219 1.492239 -0.295126 14 6 0 3.210779 2.648896 -1.041502 15 6 0 1.674925 3.953910 0.280514 16 1 0 0.700368 2.889108 1.873754 17 1 0 3.908159 2.570769 -1.871470 18 6 0 3.608660 0.229272 -0.701088 19 6 0 5.060931 -2.083299 -1.412857 20 6 0 5.013365 0.232431 -0.742304 21 6 0 2.917617 -0.960562 -1.043782 22 6 0 3.667113 -2.099897 -1.388974 23 6 0 5.740473 -0.905706 -1.091173 24 1 0 5.537046 1.144504 -0.468231 25 1 0 3.135479 -3.006717 -1.664249 26 1 0 5.610027 -2.979278 -1.690234 27 6 0 1.439100 -1.059842 -1.041875 28 6 0 -1.380142 -1.241424 -0.919655 29 6 0 0.815330 -2.178609 -0.466466 30 6 0 0.624634 -0.051847 -1.596315 31 6 0 -0.759121 -0.136776 -1.533191 32 6 0 -0.571951 -2.268660 -0.407489 33 1 0 1.427148 -2.955012 -0.017763 34 1 0 1.089175 0.808590 -2.066021 35 1 0 -1.381449 0.651582 -1.945682 36 1 0 -1.040393 -3.124940 0.072990 37 1 0 1.185801 4.896611 0.511518 38 6 0 -2.835974 -1.333775 -0.755067 39 1 0 -3.193971 -2.264877 -0.278485 40 7 0 -3.646564 -0.409047 -1.096365 41 6 0 -5.065391 -0.605598 -0.820378 42 1 0 -5.241614 -1.598989 -0.363464 43 1 0 0.678911 -2.574763 3.946370 44 1 0 3.684957 -0.263718 1.912107 45 1 0 6.826733 -0.873098 -1.105847 46 1 0 2.829798 4.744340 -1.368528 47 6 0 -5.821881 -0.550665 -2.156965 48 1 0 -5.449067 -1.337694 -2.822016 49 1 0 -6.894741 -0.705557 -2.006152 50 1 0 -5.667367 0.415236 -2.648808 51 6 0 -5.557560 0.442382 0.236127 52 6 0 -5.421849 1.883955 -0.282609 53 1 0 -6.060752 2.052712 -1.156930 54 1 0 -5.726964 2.588212 0.501601 55 1 0 -4.384818 2.096818 -0.562277 56 6 0 -4.718995 0.282854 1.518570 57 1 0 -4.767592 -0.751021 1.886374 58 1 0 -3.668763 0.534172 1.336826 59 1 0 -5.105930 0.946135 2.301789 60 6 0 -7.030425 0.155267 0.580777 61 1 0 -7.158501 -0.884492 0.909168 62 1 0 -7.353184 0.814755 1.395816 63 1 0 -7.687783 0.332087 -0.277265 --------------------------------------------------------------------- (M)-oP6(o-H), oo --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.309432 -1.724043 1.738449 2 6 0 1.542432 -0.665871 1.688113 3 6 0 2.108637 2.028221 1.615742 4 6 0 1.566651 -0.019119 0.445226 5 6 0 1.804899 0.017125 2.873733 6 6 0 2.096766 1.382735 2.849922 7 6 0 1.852794 1.367604 0.402440 8 1 0 2.325277 1.927402 3.754022 9 1 0 2.366377 3.082570 1.585234 10 6 0 1.377741 -0.858226 -0.771349 11 6 0 1.338014 -2.488265 -3.086795 12 6 0 2.206396 -1.985305 -0.886372 13 6 0 0.474289 -0.569527 -1.819813 14 6 0 0.493565 -1.390507 -2.959187 15 6 0 2.181712 -2.793310 -2.019520 16 1 0 2.911080 -2.216065 -0.094029 17 1 0 -0.208928 -1.179934 -3.758530 18 1 0 1.313789 -3.102259 -3.976136 19 6 0 -0.474289 0.569527 -1.819813 20 6 0 -2.181712 2.793310 -2.019520 21 6 0 -0.493565 1.390507 -2.959187 22 6 0 -1.377741 0.858226 -0.771349 23 6 0 -2.206396 1.985305 -0.886372 24 6 0 -1.338014 2.488265 -3.086795 25 1 0 0.208928 1.179934 -3.758530 26 1 0 -2.911080 2.216065 -0.094029 27 6 0 -1.566651 0.019119 0.445226 28 6 0 -2.096766 -1.382735 2.849922 29 6 0 -1.542432 0.665871 1.688113 30 6 0 -1.852794 -1.367604 0.402440 31 6 0 -2.108637 -2.028221 1.615742 32 6 0 -1.804899 -0.017125 2.873733 33 1 0 -1.309432 1.724043 1.738449 34 1 0 -2.366377 -3.082570 1.585234 35 1 0 -2.325277 -1.927402 3.754022 36 6 0 -2.001065 -2.138697 -0.859066 37 6 0 -2.856935 -1.655375 -1.862665 38 6 0 -1.365109 -3.391367 -1.049340 39 6 0 -1.611576 -4.118673 -2.227717 40 6 0 -3.085627 -2.383389 -3.027895 41 1 0 -3.353157 -0.701624 -1.715550 42 1 0 -1.090215 -5.060196 -2.366132 43 1 0 -3.752534 -1.987127 -3.789394 44 6 0 2.001065 2.138697 -0.859066 45 6 0 1.365109 3.391367 -1.049340 46 6 0 2.856935 1.655375 -1.862665 47 6 0 3.085627 2.383389 -3.027895 48 6 0 1.611576 4.118673 -2.227717 49 1 0 3.353157 0.701624 -1.715550 50 1 0 3.752534 1.987127 -3.789394 51 1 0 1.090215 5.060196 -2.366132 52 8 0 1.829916 -0.798568 4.008886 53 6 0 1.651235 -0.343959 5.298504 54 8 0 1.426354 0.803904 5.605649 55 6 0 1.764199 -1.508886 6.248112 56 1 0 1.712116 -1.144451 7.275165 57 1 0 2.702281 -2.048391 6.078898 58 1 0 0.936078 -2.200363 6.059142 59 8 0 3.113316 -3.838132 -2.018131 60 6 0 2.865654 -5.063132 -2.607756 61 6 0 4.061189 -5.959134 -2.391235 62 1 0 4.951409 -5.503850 -2.840066 63 1 0 3.870078 -6.934247 -2.841700 64 1 0 4.254497 -6.069418 -1.318295 65 8 0 1.852794 -5.359118 -3.194392 66 1 0 -1.313789 3.102259 -3.976136 67 8 0 -3.113316 3.838132 -2.018131 68 6 0 -2.865654 5.063132 -2.607756 69 6 0 -4.061189 5.959134 -2.391235 70 1 0 -4.951409 5.503850 -2.840066 71 1 0 -3.870078 6.934247 -2.841700 72 1 0 -4.254497 6.069418 -1.318295 73 8 0 -1.852794 5.359118 -3.194392 74 8 0 -1.829916 0.798568 4.008886 75 6 0 -1.651235 0.343959 5.298504 76 6 0 -1.764199 1.508886 6.248112 77 1 0 -2.702281 2.048391 6.078898 78 1 0 -0.936078 2.200363 6.059142 79 1 0 -1.712116 1.144451 7.275165 80 8 0 -1.426354 -0.803904 5.605649 81 6 0 -2.462646 -3.624774 -3.210051 82 1 0 -2.631895 -4.194517 -4.120058 83 6 0 2.462646 3.624774 -3.210051 84 1 0 2.631895 4.194517 -4.120058 85 6 0 -0.378961 -3.895016 -0.076629 86 1 0 0.040783 -3.141674 0.603779 87 6 0 0.378961 3.895016 -0.076629 88 1 0 -0.040783 3.141674 0.603779 89 7 0 0.003014 5.114425 -0.022194 90 7 0 -0.003014 -5.114425 -0.022194 91 6 0 -1.030633 5.445491 0.946324 92 1 0 -0.658913 6.228158 1.621663 93 1 0 -1.895609 5.868405 0.416963 94 1 0 -1.370429 4.584007 1.549481 95 6 0 1.030633 -5.445491 0.946324 96 1 0 0.658913 -6.228158 1.621663 97 1 0 1.895609 -5.868405 0.416963 98 1 0 1.370429 -4.584007 1.549481 --------------------------------------------------------------------- (M)-oP6(o-H), io --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.003715 2.270297 0.625972 2 6 0 -0.186103 1.832562 1.187642 3 6 0 1.942059 0.770323 2.563257 4 6 0 -0.109375 0.440997 1.326629 5 6 0 0.774776 2.684035 1.729629 6 6 0 1.870456 2.154649 2.416443 7 6 0 0.971529 -0.111358 2.059399 8 1 0 2.633148 2.790224 2.839349 9 1 0 2.771859 0.354369 3.127262 10 6 0 -1.215069 -0.360928 0.733681 11 6 0 -3.471985 -1.830220 -0.142332 12 6 0 -2.521833 0.040151 1.055385 13 6 0 -1.038772 -1.497261 -0.089319 14 6 0 -2.181096 -2.209721 -0.491681 15 6 0 -3.630704 -0.675048 0.620349 16 1 0 -2.675103 0.902125 1.695941 17 1 0 -2.050124 -3.073494 -1.134690 18 1 0 -4.325796 -2.401958 -0.478984 19 6 0 0.274785 -2.016586 -0.540380 20 6 0 2.703504 -3.189002 -1.298712 21 6 0 0.511275 -3.391920 -0.375976 22 6 0 1.280367 -1.227210 -1.146786 23 6 0 2.495747 -1.832066 -1.505129 24 6 0 1.709268 -3.989839 -0.750604 25 1 0 -0.250773 -3.994885 0.105546 26 1 0 3.270860 -1.238632 -1.977516 27 6 0 1.140660 0.215585 -1.487407 28 6 0 1.136587 2.960344 -2.182898 29 6 0 2.160325 1.076185 -1.061398 30 6 0 0.085874 0.737949 -2.275290 31 6 0 0.119783 2.104032 -2.600948 32 6 0 2.161613 2.427879 -1.397543 33 1 0 2.960475 0.690959 -0.439073 34 1 0 -0.664219 2.503255 -3.237369 35 1 0 1.129725 4.000194 -2.473745 36 6 0 -0.994979 -0.101268 -2.855045 37 6 0 -0.651832 -1.257152 -3.576444 38 6 0 -2.361658 0.265945 -2.766564 39 6 0 -3.332487 -0.527133 -3.404814 40 6 0 -1.624815 -2.036788 -4.197050 41 1 0 0.393967 -1.535874 -3.654454 42 1 0 -4.374316 -0.243292 -3.299207 43 1 0 -1.332120 -2.926439 -4.748896 44 6 0 1.149412 -1.558011 2.356062 45 6 0 0.140970 -2.365511 2.938961 46 6 0 2.398842 -2.137697 2.076752 47 6 0 2.652849 -3.479572 2.342092 48 6 0 0.406310 -3.726036 3.182405 49 1 0 3.166687 -1.534444 1.604509 50 1 0 3.625624 -3.897261 2.099565 51 1 0 -0.378685 -4.326249 3.632613 52 8 0 0.489759 4.036347 1.523244 53 6 0 1.304832 5.093525 1.860484 54 8 0 2.404108 5.000194 2.357451 55 6 0 0.603289 6.379820 1.503613 56 1 0 1.227506 7.224948 1.797820 57 1 0 -0.368514 6.430646 2.007215 58 1 0 0.427203 6.403834 0.423332 59 8 0 -4.862707 -0.207150 1.093112 60 6 0 -6.015689 -0.256858 0.333383 61 6 0 -7.157864 0.311649 1.140197 62 1 0 -7.317587 -0.303616 2.033379 63 1 0 -8.061980 0.325441 0.529676 64 1 0 -6.911898 1.324146 1.478438 65 8 0 -6.084706 -0.687047 -0.792472 66 1 0 1.884057 -5.048987 -0.592764 67 8 0 3.896933 -3.803553 -1.714637 68 6 0 5.076822 -3.443769 -1.094897 69 6 0 6.226170 -4.195166 -1.719377 70 1 0 6.042605 -5.273700 -1.661620 71 1 0 7.152421 -3.940586 -1.202106 72 1 0 6.303118 -3.931207 -2.780394 73 8 0 5.151272 -2.647328 -0.188467 74 8 0 3.285916 3.122506 -0.938356 75 6 0 3.348921 4.487880 -0.769748 76 6 0 4.694613 4.852065 -0.195682 77 1 0 5.498666 4.325815 -0.719332 78 1 0 4.714420 4.544517 0.856406 79 1 0 4.833523 5.932714 -0.257534 80 8 0 2.454307 5.263111 -1.019513 81 6 0 -2.973595 -1.667649 -4.114242 82 1 0 -3.738414 -2.275476 -4.590668 83 6 0 1.647100 -4.282885 2.891008 84 1 0 1.833327 -5.334149 3.095589 85 6 0 -2.786882 1.410205 -1.941051 86 1 0 -2.055339 1.753059 -1.197507 87 6 0 -1.145256 -1.786839 3.366230 88 1 0 -1.157049 -0.693630 3.490795 89 7 0 -2.185489 -2.490441 3.597213 90 7 0 -3.929873 1.970131 -2.047449 91 6 0 -3.381061 -1.788373 4.036951 92 1 0 -4.189171 -1.972692 3.317049 93 1 0 -3.707522 -2.200291 5.001862 94 1 0 -3.243829 -0.697190 4.140310 95 6 0 -4.229205 3.044580 -1.113787 96 1 0 -4.483798 3.953839 -1.675237 97 1 0 -5.118913 2.773721 -0.528644 98 1 0 -3.402722 3.274527 -0.416816 --------------------------------------------------------------------- (M)-oP6(o-H), ii ---------------------------- 1 1 0 -1.460153 1.659676 1.926907 2 6 0 -1.549471 0.579049 1.926503 3 6 0 -1.687217 -2.169292 1.971034 4 6 0 -1.528279 -0.113545 0.710305 5 6 0 -1.637252 -0.086274 3.147841 6 6 0 -1.696791 -1.481966 3.184269 7 6 0 -1.623568 -1.526677 0.724377 8 1 0 -1.760065 -2.019611 4.117718 9 1 0 -1.765560 -3.252629 1.989504 10 6 0 -1.467835 0.700512 -0.533767 11 6 0 -1.672494 2.262826 -2.880908 12 6 0 -2.444578 1.702451 -0.663020 13 6 0 -0.544333 0.505617 -1.587064 14 6 0 -0.679134 1.300536 -2.740610 15 6 0 -2.550698 2.460387 -1.819679 16 1 0 -3.174612 1.843243 0.127159 17 1 0 0.041742 1.175060 -3.541289 18 1 0 -1.749437 2.856269 -3.784064 19 6 0 0.544333 -0.505617 -1.587064 20 6 0 2.550698 -2.460387 -1.819679 21 6 0 0.679134 -1.300536 -2.740610 22 6 0 1.467835 -0.700512 -0.533767 23 6 0 2.444578 -1.702451 -0.663020 24 6 0 1.672494 -2.262826 -2.880908 25 1 0 -0.041742 -1.175060 -3.541289 26 1 0 3.174612 -1.843243 0.127159 27 6 0 1.528279 0.113545 0.710305 28 6 0 1.696791 1.481966 3.184269 29 6 0 1.549471 -0.579049 1.926503 30 6 0 1.623568 1.526677 0.724377 31 6 0 1.687217 2.169292 1.971034 32 6 0 1.637252 0.086274 3.147841 33 1 0 1.460153 -1.659676 1.926907 34 1 0 1.765560 3.252629 1.989504 35 1 0 1.760065 2.019611 4.117718 36 6 0 1.672494 2.375672 -0.495248 37 6 0 0.767402 3.445690 -0.591208 38 6 0 2.601013 2.175089 -1.546770 39 6 0 2.554704 3.017578 -2.673110 40 6 0 0.745374 4.283386 -1.702042 41 1 0 0.045250 3.590323 0.206678 42 1 0 3.275837 2.847519 -3.466960 43 1 0 0.012569 5.080464 -1.762277 44 6 0 -1.672494 -2.375672 -0.495248 45 6 0 -2.601013 -2.175089 -1.546770 46 6 0 -0.767402 -3.445690 -0.591208 47 6 0 -0.745374 -4.283386 -1.702042 48 6 0 -2.554704 -3.017578 -2.673110 49 1 0 -0.045250 -3.590323 0.206678 50 1 0 -0.012569 -5.080464 -1.762277 51 1 0 -3.275837 -2.847519 -3.466960 52 8 0 -1.659938 0.781729 4.244292 53 6 0 -1.637252 0.412210 5.569056 54 8 0 -1.598028 -0.725656 5.979908 55 6 0 -1.648457 1.655728 6.422742 56 1 0 -1.767446 1.373100 7.469972 57 1 0 -2.453451 2.329446 6.111424 58 1 0 -0.695707 2.180403 6.290232 59 8 0 -3.658522 3.318778 -1.904863 60 6 0 -3.506414 4.636689 -2.277591 61 6 0 -4.863465 5.289676 -2.373363 62 1 0 -5.442277 4.809529 -3.171132 63 1 0 -4.742150 6.352204 -2.589488 64 1 0 -5.415471 5.150893 -1.437531 65 8 0 -2.442083 5.169060 -2.488379 66 1 0 1.749437 -2.856269 -3.784064 67 8 0 3.658522 -3.318778 -1.904863 68 6 0 3.506414 -4.636689 -2.277591 69 6 0 4.863465 -5.289676 -2.373363 70 1 0 5.442277 -4.809529 -3.171132 71 1 0 4.742150 -6.352204 -2.589488 72 1 0 5.415471 -5.150893 -1.437531 73 8 0 2.442083 -5.169060 -2.488379 74 8 0 1.659938 -0.781729 4.244292 75 6 0 1.637252 -0.412210 5.569056 76 6 0 1.648457 -1.655728 6.422742 77 1 0 2.453451 -2.329446 6.111424 78 1 0 0.695707 -2.180403 6.290232 79 1 0 1.767446 -1.373100 7.469972 80 8 0 1.598028 0.725656 5.979908 81 6 0 1.637897 4.059660 -2.756430 82 1 0 1.620162 4.700988 -3.633891 83 6 0 -1.637897 -4.059660 -2.756430 84 1 0 -1.620162 -4.700988 -3.633891 85 6 0 3.662885 1.159454 -1.438953 86 1 0 3.848940 0.772178 -0.425869 87 6 0 -3.662885 -1.159454 -1.438953 88 1 0 -3.848940 -0.772178 -0.425869 89 7 0 -4.348690 -0.755211 -2.437447 90 7 0 4.348690 0.755211 -2.437447 91 6 0 -5.387486 0.229050 -2.178122 92 1 0 -5.175651 1.135743 -2.759386 93 1 0 -6.351913 -0.163025 -2.529599 94 1 0 -5.480659 0.507608 -1.113082 95 6 0 5.387486 -0.229050 -2.178122 96 1 0 5.175651 -1.135743 -2.759386 97 1 0 6.351913 0.163025 -2.529599 98 1 0 5.480659 -0.507608 -1.113082 --------------------------------------------------------------------- (M,i)-(R)-oP4(p-tBu) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.506406 0.144911 1.120539 2 6 0 -3.770846 -2.601995 0.704028 3 6 0 -4.728695 -0.384043 0.704123 4 6 0 -2.395276 -0.690817 1.328734 5 6 0 -2.549821 -2.071857 1.119646 6 6 0 -4.866327 -1.759811 0.491345 7 1 0 -5.576769 0.278816 0.551108 8 1 0 -1.693534 -2.726318 1.253748 9 1 0 -3.862712 -3.671211 0.531125 10 6 0 -1.099496 -0.150459 1.809309 11 6 0 1.286604 0.840533 2.953023 12 6 0 -0.436838 -0.839747 2.842739 13 6 0 -0.524539 1.048604 1.320851 14 6 0 0.656959 1.525566 1.916847 15 6 0 0.741784 -0.360965 3.410585 16 1 0 -0.883967 -1.752749 3.225879 17 1 0 1.095125 2.443298 1.533860 18 6 0 -1.099965 1.859771 0.210707 19 6 0 -2.187603 3.547918 -1.773174 20 6 0 -1.362003 3.217765 0.467109 21 6 0 -1.374567 1.345510 -1.079963 22 6 0 -1.923058 2.206446 -2.047168 23 6 0 -1.900499 4.059260 -0.505420 24 1 0 -1.157414 3.604729 1.461752 25 1 0 -2.127711 1.807387 -3.036998 26 1 0 -2.607533 4.187460 -2.545077 27 6 0 -1.155252 -0.074943 -1.472515 28 6 0 -2.261953 -0.785170 -1.968351 29 6 0 0.100840 -0.726651 -1.412407 30 6 0 0.188412 -2.079100 -1.797090 31 6 0 -2.156348 -2.116191 -2.359512 32 1 0 -3.225312 -0.286664 -2.003057 33 1 0 1.159730 -2.561337 -1.745259 34 1 0 -3.034421 -2.644839 -2.720381 35 1 0 1.223246 -0.915843 4.211382 36 1 0 -5.817654 -2.170435 0.162684 37 1 0 -3.411049 1.212092 1.291156 38 1 0 -2.099873 5.101794 -0.271713 39 1 0 2.201039 1.234157 3.387950 40 6 0 -0.923790 -2.772692 -2.260042 41 1 0 -0.832370 -3.816159 -2.550832 42 6 0 1.322412 0.007238 -1.034032 43 1 0 1.188552 1.068579 -0.784541 44 7 0 2.480248 -0.530757 -1.027587 45 6 0 3.619090 0.329433 -0.699455 46 1 0 3.291589 1.169083 -0.059060 47 6 0 4.684820 -0.465833 0.117585 48 6 0 4.155924 0.920686 -2.016143 49 1 0 3.379853 1.540593 -2.478648 50 1 0 5.039229 1.542171 -1.838463 51 1 0 4.419814 0.121587 -2.716934 52 6 0 5.296723 -1.607403 -0.712178 53 1 0 5.990114 -2.186410 -0.089277 54 1 0 4.511166 -2.276622 -1.078888 55 1 0 5.855465 -1.219821 -1.571954 56 6 0 5.798170 0.494908 0.572962 57 1 0 6.372520 0.883006 -0.275457 58 1 0 5.375781 1.345032 1.124996 59 1 0 6.493277 -0.032997 1.237566 60 6 0 4.011205 -1.054576 1.370078 61 1 0 3.560827 -0.260334 1.975861 62 1 0 3.219161 -1.758125 1.092535 63 1 0 4.754121 -1.582380 1.981481 --------------------------------------------------------------------- (M,o)-(R)-oP4(p-tBu) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880848 -0.109417 -2.346804 2 6 0 0.242074 -2.592266 -1.750006 3 6 0 0.326404 -0.489258 -2.935546 4 6 0 -1.551272 -0.970002 -1.459982 5 6 0 -0.970342 -2.215590 -1.169560 6 6 0 0.892303 -1.733001 -2.640081 7 1 0 0.825568 0.187543 -3.624316 8 1 0 -1.464061 -2.878098 -0.464289 9 1 0 0.685295 -3.551702 -1.496505 10 6 0 -2.872035 -0.600559 -0.889640 11 6 0 -5.467179 0.047133 0.010636 12 6 0 -3.920731 -1.534112 -0.957392 13 6 0 -3.131476 0.670310 -0.323107 14 6 0 -4.433425 0.980430 0.098425 15 6 0 -5.204235 -1.223929 -0.507411 16 1 0 -3.723413 -2.507856 -1.397770 17 1 0 -4.620183 1.958779 0.534106 18 6 0 -2.055596 1.678083 -0.113123 19 6 0 -0.027216 3.609288 0.167706 20 6 0 -2.147389 2.920712 -0.758029 21 6 0 -0.939970 1.410387 0.715053 22 6 0 0.062108 2.388017 0.835370 23 6 0 -1.144106 3.882142 -0.626837 24 1 0 -3.007317 3.115317 -1.393941 25 1 0 0.913618 2.185696 1.478050 26 1 0 0.764143 4.345934 0.278252 27 6 0 -0.828536 0.161207 1.516404 28 6 0 -1.879663 -0.192330 2.379115 29 6 0 0.334754 -0.644868 1.494066 30 6 0 0.418639 -1.760888 2.346290 31 6 0 -1.788682 -1.306398 3.210722 32 1 0 -2.771786 0.425327 2.398342 33 1 0 1.315169 -2.371838 2.300657 34 1 0 -2.616078 -1.558146 3.869167 35 1 0 -5.996739 -1.964511 -0.576641 36 1 0 1.838130 -2.023592 -3.088199 37 1 0 -1.316892 0.856060 -2.581661 38 1 0 -1.231224 4.832844 -1.146341 39 1 0 -6.465043 0.306688 0.354395 40 6 0 -0.629530 -2.093562 3.198138 41 1 0 -0.552959 -2.965989 3.842105 42 6 0 1.413186 -0.377420 0.525884 43 1 0 1.119214 0.202496 -0.358895 44 7 0 2.606223 -0.805378 0.677442 45 6 0 3.562565 -0.505107 -0.387075 46 1 0 3.053825 -0.025920 -1.244053 47 6 0 4.627927 0.530465 0.107781 48 6 0 4.159903 -1.836200 -0.867719 49 1 0 3.354217 -2.495882 -1.205852 50 1 0 4.849857 -1.677147 -1.702520 51 1 0 4.695248 -2.336625 -0.054221 52 6 0 5.448483 -0.010676 1.290640 53 1 0 6.147673 0.760320 1.638415 54 1 0 4.790402 -0.288479 2.120500 55 1 0 6.032498 -0.890988 0.998786 56 6 0 5.571602 0.876509 -1.058613 57 1 0 6.176789 0.013757 -1.357069 58 1 0 5.001577 1.220845 -1.931535 59 1 0 6.253926 1.680138 -0.755166 60 6 0 3.901515 1.817486 0.541254 61 1 0 3.268699 2.198600 -0.270839 62 1 0 3.265957 1.634178 1.413575 63 1 0 4.634950 2.590373 0.802001 --------------------------------------------------------------------- (P,i)-(R)-oP4(p-tBu) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.606501 0.514992 0.684555 2 6 0 4.026902 -2.240221 0.826117 3 6 0 4.794092 -0.035900 0.201912 4 6 0 2.607640 -0.304084 1.239494 5 6 0 2.840046 -1.688319 1.307397 6 6 0 5.009184 -1.416644 0.268192 7 1 0 5.555239 0.614838 -0.221449 8 1 0 2.067243 -2.335625 1.711189 9 1 0 4.178098 -3.315650 0.872299 10 6 0 1.354951 0.269887 1.789805 11 6 0 -0.921070 1.378293 3.045785 12 6 0 0.898110 -0.202713 3.034297 13 6 0 0.624158 1.301259 1.149877 14 6 0 -0.496198 1.844575 1.804072 15 6 0 -0.225363 0.334513 3.659618 16 1 0 1.463974 -0.986309 3.530345 17 1 0 -1.056419 2.629845 1.303902 18 6 0 0.965237 1.859572 -0.189462 19 6 0 1.603910 3.093401 -2.647054 20 6 0 1.141815 3.251498 -0.286839 21 6 0 1.097134 1.072632 -1.360633 22 6 0 1.421940 1.713178 -2.570010 23 6 0 1.459172 3.870296 -1.495275 24 1 0 1.048256 3.848542 0.616322 25 1 0 1.514980 1.106508 -3.466720 26 1 0 1.849233 3.556619 -3.599118 27 6 0 0.950660 -0.409072 -1.386606 28 6 0 2.012074 -1.156824 -1.924932 29 6 0 -0.197469 -1.095542 -0.921631 30 6 0 -0.221194 -2.502674 -0.969354 31 6 0 1.968336 -2.546531 -1.979236 32 1 0 2.898708 -0.630940 -2.264546 33 1 0 -1.112036 -3.009158 -0.610474 34 1 0 2.811656 -3.098271 -2.385659 35 1 0 -0.545599 -0.050596 4.624122 36 1 0 5.932780 -1.845601 -0.112139 37 1 0 3.451031 1.587707 0.636492 38 1 0 1.597702 4.947583 -1.534019 39 1 0 -1.796048 1.814320 3.519574 40 6 0 0.847803 -3.225848 -1.486532 41 1 0 0.807289 -4.311764 -1.515788 42 6 0 -1.389367 -0.358233 -0.466859 43 1 0 -1.372310 0.727324 -0.634859 44 7 0 -2.401377 -0.928709 0.061908 45 6 0 -3.540732 -0.090722 0.421619 46 1 0 -3.273843 0.981244 0.351418 47 6 0 -4.718628 -0.300064 -0.592808 48 6 0 -3.910644 -0.402763 1.879407 49 1 0 -3.036384 -0.242659 2.517576 50 1 0 -4.718685 0.248813 2.227002 51 1 0 -4.225720 -1.446364 1.982293 52 6 0 -5.204097 -1.759470 -0.612379 53 1 0 -6.000137 -1.872857 -1.359193 54 1 0 -4.382180 -2.435771 -0.869491 55 1 0 -5.608111 -2.056899 0.361927 56 6 0 -5.886136 0.625616 -0.204004 57 1 0 -6.328626 0.335092 0.754732 58 1 0 -5.548932 1.667926 -0.130517 59 1 0 -6.669822 0.571470 -0.969773 60 6 0 -4.238725 0.092726 -2.002123 61 1 0 -3.855105 1.121712 -2.007933 62 1 0 -3.442192 -0.573140 -2.349588 63 1 0 -5.074668 0.032136 -2.709765 --------------------------------------------------------------------- (P,o)-(R)-oP4(p-tBu) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845116 0.138095 -2.338156 2 6 0 -0.762144 -2.081764 -1.816540 3 6 0 -0.431139 0.054355 -2.896637 4 6 0 1.342636 -0.893051 -1.522256 5 6 0 0.519247 -2.002300 -1.268405 6 6 0 -1.238996 -1.057130 -2.638731 7 1 0 -0.794401 0.857563 -3.532658 8 1 0 0.881864 -2.792231 -0.616771 9 1 0 -1.393475 -2.936658 -1.590642 10 6 0 2.728582 -0.840934 -0.991130 11 6 0 5.429885 -0.792233 -0.178397 12 6 0 3.559063 -1.962197 -1.158887 13 6 0 3.262211 0.311579 -0.367027 14 6 0 4.613721 0.324084 0.009630 15 6 0 4.893643 -1.948121 -0.752515 16 1 0 3.150498 -2.845463 -1.642687 17 1 0 5.012189 1.214134 0.490152 18 6 0 2.420283 1.498085 -0.050562 19 6 0 0.833547 3.772529 0.429839 20 6 0 2.740134 2.736415 -0.626934 21 6 0 1.300279 1.404328 0.809718 22 6 0 0.520322 2.552721 1.029754 23 6 0 1.956412 3.868141 -0.396599 24 1 0 3.600972 2.796362 -1.288075 25 1 0 -0.330163 2.483877 1.701964 26 1 0 0.213061 4.644538 0.619018 27 6 0 0.967187 0.155594 1.547496 28 6 0 1.958461 -0.466038 2.325580 29 6 0 -0.341750 -0.381857 1.558229 30 6 0 -0.622025 -1.505718 2.355742 31 6 0 1.671529 -1.586746 3.102248 32 1 0 2.961858 -0.052916 2.324020 33 1 0 -1.630582 -1.907567 2.336095 34 1 0 2.457216 -2.049073 3.694235 35 1 0 5.514282 -2.828282 -0.898960 36 1 0 -2.235699 -1.117997 -3.066267 37 1 0 1.469658 1.001383 -2.543317 38 1 0 2.217293 4.814182 -0.863759 39 1 0 6.471119 -0.763174 0.131846 40 6 0 0.371488 -2.108077 3.121425 41 1 0 0.141059 -2.984119 3.722368 42 6 0 -1.391259 0.164114 0.677426 43 1 0 -1.033346 0.650181 -0.240952 44 7 0 -2.635076 0.062082 0.944070 45 6 0 -3.571162 0.628084 -0.032457 46 1 0 -3.099166 0.678400 -1.029870 47 6 0 -4.824509 -0.290140 -0.178444 48 6 0 -3.896104 2.066042 0.409911 49 1 0 -2.979396 2.666001 0.392631 50 1 0 -4.627641 2.529643 -0.259483 51 1 0 -4.293858 2.074828 1.430324 52 6 0 -5.630146 -0.359154 1.129870 53 1 0 -6.463600 -1.063620 1.015197 54 1 0 -4.992708 -0.698447 1.953167 55 1 0 -6.046932 0.620222 1.391755 56 6 0 -5.719796 0.247684 -1.309337 57 1 0 -6.149930 1.223203 -1.057272 58 1 0 -5.148276 0.350343 -2.241366 59 1 0 -6.547348 -0.449446 -1.490311 60 6 0 -4.360734 -1.707938 -0.562123 61 1 0 -3.786269 -1.685746 -1.495391 62 1 0 -3.725257 -2.135180 0.220886 63 1 0 -5.231377 -2.360240 -0.704755 --------------------------------------------------------------------- (M,i)-(S)-oP4(o-Bo) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.176450 0.286062 1.053058 2 6 0 -4.467809 -2.477566 0.799005 3 6 0 -5.397928 -0.252834 0.647823 4 6 0 -3.079867 -0.548368 1.332157 5 6 0 -3.247403 -1.937589 1.203657 6 6 0 -5.549008 -1.637443 0.516876 7 1 0 -6.234833 0.409145 0.439360 8 1 0 -2.401364 -2.592043 1.390422 9 1 0 -4.569893 -3.554085 0.688462 10 6 0 -1.786694 0.008232 1.799225 11 6 0 0.595075 1.049137 2.907986 12 6 0 -1.137818 -0.625446 2.875085 13 6 0 -1.195783 1.170035 1.244945 14 6 0 -0.020899 1.677716 1.829325 15 6 0 0.040670 -0.123725 3.424161 16 1 0 -1.593466 -1.513318 3.304460 17 1 0 0.430092 2.565895 1.395360 18 6 0 -1.726989 1.894468 0.055567 19 6 0 -2.690170 3.441895 -2.101478 20 6 0 -1.952959 3.276694 0.186450 21 6 0 -1.982329 1.277877 -1.195914 22 6 0 -2.465122 2.074287 -2.250898 23 6 0 -2.430578 4.049464 -0.870875 24 1 0 -1.766080 3.740752 1.151124 25 1 0 -2.650040 1.600914 -3.211306 26 1 0 -3.058798 4.026443 -2.940280 27 6 0 -1.816402 -0.178523 -1.461391 28 6 0 -2.913858 -0.866363 -2.008326 29 6 0 -0.625004 -0.899525 -1.203929 30 6 0 -0.587888 -2.282097 -1.466437 31 6 0 -2.858436 -2.230867 -2.275667 32 1 0 -3.834950 -0.319730 -2.184192 33 1 0 0.336959 -2.813680 -1.264008 34 1 0 -3.728807 -2.737098 -2.684345 35 1 0 0.513470 -0.638027 4.256594 36 1 0 -6.499588 -2.056463 0.196668 37 1 0 -4.069439 1.360575 1.159599 38 1 0 -2.602039 5.113692 -0.732049 39 1 0 1.509035 1.460012 3.327065 40 6 0 -1.689395 -2.947063 -1.993637 41 1 0 -1.637739 -4.014576 -2.192204 42 6 0 0.586799 -0.214630 -0.725113 43 1 0 0.579355 0.881441 -0.806881 44 7 0 1.594399 -0.837453 -0.246242 45 6 0 2.742257 -0.041539 0.142844 46 1 0 2.452392 1.015607 0.243081 47 6 0 3.414602 -0.542835 1.464005 48 6 0 3.917154 -0.111660 -0.893988 49 6 0 4.886563 -0.781079 1.051800 50 6 0 5.129920 0.340504 -0.001841 51 6 0 4.242177 -1.608745 -1.142828 52 1 0 3.336968 -2.174189 -1.375588 53 1 0 4.928634 -1.703614 -1.990636 54 6 0 4.912707 -2.069319 0.191879 55 1 0 5.937400 -2.416475 0.023593 56 1 0 4.357683 -2.879222 0.676977 57 1 0 3.322545 0.212429 2.249205 58 1 0 2.935251 -1.460011 1.819831 59 6 0 3.644533 0.688160 -2.154779 60 1 0 4.494993 0.627040 -2.844906 61 1 0 2.758794 0.299464 -2.672931 62 1 0 3.462267 1.744207 -1.918114 63 6 0 5.025016 1.770768 0.560200 64 1 0 5.889556 1.975490 1.204183 65 1 0 5.041040 2.498390 -0.260754 66 1 0 4.121526 1.945572 1.149519 67 6 0 6.489532 0.254669 -0.718874 68 1 0 6.545007 1.015142 -1.507691 69 1 0 7.296356 0.455862 -0.002835 70 1 0 6.678232 -0.719752 -1.175541 71 1 0 5.589393 -0.790137 1.892012 --------------------------------------------------------------------- (M,o)-(S)-oP4(o-Bo) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342176 0.321333 -2.269708 2 6 0 -0.219439 -2.221840 -2.040206 3 6 0 -0.079194 0.064406 -2.805918 4 6 0 -2.070105 -0.693368 -1.623693 5 6 0 -1.487810 -1.967150 -1.515509 6 6 0 0.486835 -1.208946 -2.694918 7 1 0 0.463028 0.860614 -3.308798 8 1 0 -2.026285 -2.752299 -0.992484 9 1 0 0.221989 -3.208485 -1.927134 10 6 0 -3.446807 -0.447427 -1.122433 11 6 0 -6.131653 -0.004771 -0.371958 12 6 0 -4.458817 -1.362611 -1.461066 13 6 0 -3.793195 0.693612 -0.359588 14 6 0 -5.136711 0.906335 -0.015133 15 6 0 -5.786581 -1.154585 -1.087365 16 1 0 -4.194804 -2.235394 -2.052327 17 1 0 -5.390169 1.784971 0.572767 18 6 0 -2.771482 1.657499 0.134753 19 6 0 -0.835858 3.523686 0.967277 20 6 0 -2.834164 2.996504 -0.280438 21 6 0 -1.736419 1.253758 1.009520 22 6 0 -0.778008 2.201444 1.407304 23 6 0 -1.876077 3.926725 0.125012 24 1 0 -3.632596 3.296373 -0.954475 25 1 0 0.011515 1.890094 2.085681 26 1 0 -0.080935 4.235965 1.289708 27 6 0 -1.667150 -0.122676 1.572791 28 6 0 -2.774337 -0.630669 2.272303 29 6 0 -0.494913 -0.910554 1.483123 30 6 0 -0.457740 -2.166348 2.115678 31 6 0 -2.728180 -1.880824 2.885851 32 1 0 -3.674606 -0.027840 2.337779 33 1 0 0.447206 -2.759021 2.021359 34 1 0 -3.597599 -2.252277 3.422213 35 1 0 -6.548259 -1.877484 -1.367716 36 1 0 1.472941 -1.407362 -3.105623 37 1 0 -1.776999 1.311178 -2.362107 38 1 0 -1.937658 4.955656 -0.219649 39 1 0 -7.163864 0.176304 -0.083805 40 6 0 -1.559762 -2.651257 2.812273 41 1 0 -1.518098 -3.628479 3.286723 42 6 0 0.637401 -0.461160 0.653793 43 1 0 0.387684 0.306430 -0.085448 44 7 0 1.811562 -0.949626 0.759978 45 6 0 2.842715 -0.510181 -0.172341 46 1 0 2.776981 -1.209664 -1.016058 47 6 0 2.811660 0.963964 -0.720790 48 6 0 4.275317 -0.631869 0.433514 49 6 0 4.232191 1.483365 -0.401359 50 6 0 5.115918 0.214324 -0.585527 51 6 0 4.303974 0.263272 1.701259 52 1 0 3.444955 0.051121 2.344269 53 1 0 5.211586 0.069928 2.282281 54 6 0 4.288742 1.718622 1.128992 55 1 0 5.191283 2.268422 1.414808 56 1 0 3.422212 2.293749 1.473566 57 1 0 2.593733 0.979588 -1.792000 58 1 0 2.050395 1.570463 -0.220148 59 6 0 4.717607 -2.065583 0.667211 60 1 0 5.732701 -2.097394 1.082239 61 1 0 4.039991 -2.560613 1.372466 62 1 0 4.707820 -2.634917 -0.271409 63 6 0 5.132375 -0.336093 -2.023652 64 1 0 5.696663 0.346141 -2.672006 65 1 0 5.634853 -1.310961 -2.046840 66 1 0 4.136311 -0.458645 -2.456925 67 6 0 6.586151 0.402942 -0.172388 68 1 0 7.123148 -0.550158 -0.254701 69 1 0 7.070721 1.119945 -0.847298 70 1 0 6.703838 0.767880 0.850913 71 1 0 4.533524 2.350277 -0.999652 --------------------------------------------------------------------- (P,i)-(S)-oP4(o-Bo) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.160343 0.316262 1.116124 2 6 0 4.559078 -2.426038 0.787500 3 6 0 5.409294 -0.165524 0.722692 4 6 0 3.089328 -0.565267 1.345196 5 6 0 3.310928 -1.943027 1.179519 6 6 0 5.614367 -1.539177 0.554622 7 1 0 6.225412 0.532455 0.552793 8 1 0 2.485432 -2.633081 1.326221 9 1 0 4.703148 -3.494367 0.647871 10 6 0 1.765013 -0.071123 1.795761 11 6 0 -0.686706 0.840924 2.866671 12 6 0 1.113138 -0.761946 2.834098 13 6 0 1.143472 1.083578 1.260334 14 6 0 -0.067607 1.525183 1.823110 15 6 0 -0.098670 -0.323632 3.364885 16 1 0 1.591993 -1.644070 3.249834 17 1 0 -0.543953 2.404949 1.399577 18 6 0 1.682876 1.865126 0.111353 19 6 0 2.677139 3.503359 -1.961250 20 6 0 1.871405 3.246430 0.295550 21 6 0 1.986435 1.297345 -1.151955 22 6 0 2.485932 2.137239 -2.163962 23 6 0 2.363912 4.064018 -0.720776 24 1 0 1.644658 3.673358 1.268848 25 1 0 2.709824 1.700296 -3.133365 26 1 0 3.059950 4.123637 -2.767422 27 6 0 1.845252 -0.151098 -1.468290 28 6 0 2.965675 -0.815012 -1.997151 29 6 0 0.651115 -0.886214 -1.270668 30 6 0 0.633259 -2.261260 -1.569200 31 6 0 2.928826 -2.172073 -2.303510 32 1 0 3.887966 -0.257307 -2.126271 33 1 0 -0.293560 -2.804598 -1.411103 34 1 0 3.815537 -2.661391 -2.697467 35 1 0 -0.570940 -0.879697 4.170368 36 1 0 6.586505 -1.913540 0.243951 37 1 0 4.011771 1.382475 1.251756 38 1 0 2.506265 5.126648 -0.542429 39 1 0 -1.625774 1.205114 3.274401 40 6 0 1.756841 -2.903643 -2.078477 41 1 0 1.720213 -3.965743 -2.307329 42 6 0 -0.580173 -0.216397 -0.814584 43 1 0 -0.568725 0.876895 -0.890670 44 7 0 -1.584601 -0.859955 -0.362561 45 6 0 -2.745061 -0.134134 0.128202 46 1 0 -2.561541 -0.027505 1.204328 47 6 0 -3.105730 1.273019 -0.472744 48 6 0 -4.067041 -0.944869 -0.042498 49 6 0 -4.593416 1.109806 -0.864317 50 6 0 -5.143398 0.160541 0.241059 51 6 0 -4.247679 -1.194612 -1.563350 52 1 0 -3.328710 -1.594081 -2.002339 53 1 0 -5.044829 -1.924726 -1.737500 54 6 0 -4.626259 0.213844 -2.128280 55 1 0 -5.621539 0.205633 -2.584050 56 1 0 -3.914740 0.566063 -2.883024 57 1 0 -2.954650 2.066935 0.265095 58 1 0 -2.497435 1.514831 -1.350394 59 6 0 -4.125278 -2.197719 0.813360 60 1 0 -5.072839 -2.729481 0.661717 61 1 0 -3.302379 -2.872790 0.551861 62 1 0 -4.032903 -1.947210 1.878097 63 6 0 -5.099081 0.756970 1.660189 64 1 0 -5.850153 1.552164 1.748182 65 1 0 -5.342333 -0.015566 2.400017 66 1 0 -4.128876 1.185041 1.925148 67 6 0 -6.590510 -0.308472 0.008652 68 1 0 -6.878223 -1.030427 0.782932 69 1 0 -7.272765 0.548251 0.079122 70 1 0 -6.740348 -0.781835 -0.964827 71 1 0 -5.131359 2.057910 -0.973189 --------------------------------------------------------------------- (P,o)-(S)-oP4(o-Bo) --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371979 0.509251 2.254048 2 6 0 -0.205326 -2.024657 2.223516 3 6 0 -0.110998 0.313898 2.820447 4 6 0 -2.075211 -0.562257 1.676027 5 6 0 -1.471067 -1.830685 1.667563 6 6 0 0.476409 -0.954530 2.809145 7 1 0 0.413261 1.153967 3.268947 8 1 0 -1.991114 -2.660982 1.198246 9 1 0 0.254447 -3.008690 2.186956 10 6 0 -3.450704 -0.377138 1.145986 11 6 0 -6.135262 -0.032925 0.344547 12 6 0 -4.451251 -1.282144 1.541477 13 6 0 -3.808220 0.700377 0.300588 14 6 0 -5.151572 0.866479 -0.068817 15 6 0 -5.778660 -1.122822 1.143310 16 1 0 -4.179109 -2.105830 2.196085 17 1 0 -5.413290 1.696843 -0.719890 18 6 0 -2.795790 1.642339 -0.251555 19 6 0 -0.872968 3.471295 -1.189459 20 6 0 -2.876809 3.004825 0.073656 21 6 0 -1.749681 1.193845 -1.091034 22 6 0 -0.797914 2.123967 -1.541916 23 6 0 -1.925215 3.917205 -0.384639 24 1 0 -3.683960 3.339214 0.720531 25 1 0 -0.000300 1.778345 -2.193268 26 1 0 -0.122109 4.168722 -1.551311 27 6 0 -1.664733 -0.213694 -1.567946 28 6 0 -2.764662 -0.773605 -2.238873 29 6 0 -0.484902 -0.983604 -1.429656 30 6 0 -0.433936 -2.274580 -1.987212 31 6 0 -2.704920 -2.057207 -2.777365 32 1 0 -3.670217 -0.184400 -2.342931 33 1 0 0.476109 -2.852377 -1.856300 34 1 0 -3.569254 -2.467952 -3.292855 35 1 0 -6.531525 -1.835962 1.468838 36 1 0 1.462657 -1.105296 3.238689 37 1 0 -1.824166 1.495500 2.268807 38 1 0 -2.001001 4.965860 -0.109153 39 1 0 -7.167611 0.110305 0.036271 40 6 0 -1.529327 -2.810476 -2.656078 41 1 0 -1.476752 -3.813491 -3.071921 42 6 0 0.639657 -0.481375 -0.623599 43 1 0 0.391396 0.328040 0.075168 44 7 0 1.820252 -0.967632 -0.684556 45 6 0 2.807456 -0.387881 0.208922 46 1 0 2.313830 0.258407 0.948904 47 6 0 3.676328 -1.464516 0.940875 48 6 0 3.879086 0.480814 -0.530911 49 6 0 5.127488 -1.046374 0.602112 50 6 0 5.029309 0.507734 0.540686 51 6 0 4.504760 -0.387538 -1.654529 52 1 0 3.728298 -0.856302 -2.263158 53 1 0 5.119935 0.237149 -2.310543 54 6 0 5.371763 -1.431267 -0.878101 55 1 0 6.430683 -1.345627 -1.142859 56 1 0 5.057098 -2.461515 -1.075726 57 1 0 3.480469 -1.444840 2.017343 58 1 0 3.446445 -2.469267 0.571891 59 6 0 3.334628 1.818004 -1.001229 60 1 0 4.122802 2.412468 -1.479451 61 1 0 2.530846 1.668266 -1.732498 62 1 0 2.923432 2.392492 -0.161430 63 6 0 4.656116 1.171508 1.879765 64 1 0 5.507537 1.109291 2.569164 65 1 0 4.431532 2.233762 1.722026 66 1 0 3.794728 0.713729 2.372150 67 6 0 6.310404 1.207093 0.051764 68 1 0 6.131697 2.284780 -0.049964 69 1 0 7.110579 1.068591 0.789741 70 1 0 6.668501 0.832522 -0.910105 71 1 0 5.878573 -1.438458 1.296412 ---------------------------------------------------------------------