4 Me+ in vacuum (scf done: -39.433450) C 0.115807 -0.199714 0.082105 H -0.068087 0.117380 1.112551 H 1.026613 0.117377 -0.433712 H -0.610971 -0.834970 -0.432397 43 3 (FcPPh2) in vacuum (scf done: -1314.210598) C -0.061935 -0.033136 0.065716 P -0.139646 -0.216866 1.890401 C 1.602226 0.007424 2.334512 C 2.666247 0.587188 1.578719 H 2.582944 0.962653 0.570716 C 2.154446 -0.407723 3.586392 C 3.533790 -0.080871 3.598177 C 3.850182 0.529439 2.355539 H 4.830660 0.853290 2.040190 H 4.229820 -0.298998 4.393951 H 1.609801 -0.908878 4.372609 Fe 3.098046 -1.347508 2.051622 C 4.395678 -2.344210 0.829340 C 3.070676 -2.443552 0.328675 C 2.274479 -3.069366 1.324643 C 3.104828 -3.353744 2.439523 C 4.416951 -2.905048 2.133849 C -0.150716 -1.187105 -0.709847 C -0.057632 -1.123868 -2.092677 C 0.110422 0.101758 -2.719917 C 0.177990 1.261338 -1.959155 C 0.091189 1.194760 -0.577034 H 2.716792 -2.068593 -0.619599 C -0.846003 1.405377 2.366136 C -2.204111 1.612613 2.117383 C -2.814952 2.804583 2.468071 C -2.081541 3.804751 3.094007 C -0.736284 3.603207 3.360140 C -0.120046 2.413021 2.995741 H 1.213188 -3.255340 1.269401 H 2.785766 -3.798193 3.369793 H 5.272056 -2.949901 2.790970 H 5.231556 -1.886138 0.322906 H -2.786521 0.831143 1.638409 H -3.868940 2.951936 2.260020 H -2.560192 4.735647 3.376282 H -0.157293 4.378278 3.850314 H 0.934904 2.269408 3.199672 H 0.136970 2.105380 0.010480 H 0.297448 2.223429 -2.445188 H 0.176871 0.155594 -3.800758 H -0.126220 -2.032403 -2.680648 H -0.299951 -2.144983 -0.223245 47 FcPPh2Me+ in vacuum (scf done: -1353.904626) C -0.083545 -0.057901 0.032916 P 0.000438 0.042292 1.815649 C 1.671518 0.044439 2.364719 C 2.773594 0.654871 1.680332 H 2.737713 1.121286 0.708255 C 2.163787 -0.486888 3.604539 C 3.545141 -0.195975 3.671987 C 3.917296 0.503173 2.495040 H 4.915350 0.824216 2.240020 H 4.209964 -0.495479 4.467355 H 1.589848 -1.018987 4.347326 Fe 3.108500 -1.323319 2.008498 C 4.529661 -2.232976 0.857703 C 3.276561 -2.252105 0.193257 C 2.361305 -2.956721 1.018563 C 3.043309 -3.365650 2.192629 C 4.385514 -2.917573 2.091985 C -0.399777 -1.251239 -0.612676 C -0.398179 -1.306424 -1.997065 C -0.078791 -0.176620 -2.736650 C 0.225982 1.017013 -2.095798 C 0.218732 1.082290 -0.713049 H 3.051203 -1.795538 -0.758388 C -0.853361 -1.349345 2.559626 C -0.806889 1.551834 2.335759 C -2.062935 1.870126 1.816185 C -2.711966 3.012949 2.248133 C -2.111293 3.838215 3.191177 C -0.860970 3.524996 3.703261 C -0.203245 2.380809 3.278724 H 1.326311 -3.151058 0.786093 H 2.615952 -3.905516 3.023730 H 5.154662 -3.047276 2.837753 H 5.427469 -1.749925 0.503702 H -2.526440 1.236695 1.066955 H -3.685857 3.264482 1.845882 H -2.621258 4.734504 3.524260 H -0.392943 4.174338 4.433199 H 0.777020 2.138059 3.672616 H 0.432487 2.021776 -0.214798 H 0.460462 1.901891 -2.675095 H -0.078156 -0.223250 -3.819265 H -0.650631 -2.232828 -2.498654 H -0.658798 -2.137508 -0.046370 H -0.332680 -2.279368 2.333367 H -1.879669 -1.387043 2.192576 H -0.872453 -1.198669 3.639721 43 4 (FcSbPh2) in vacuum (scf done: -978.393853) C -0.199914 -0.201397 -0.037754 Sb -0.443220 -0.524257 2.087682 C 1.610213 -0.162624 2.556408 C 2.576554 0.504479 1.746706 H 2.393897 0.915148 0.765208 C 2.282678 -0.596399 3.738097 C 3.641027 -0.192266 3.658823 C 3.822004 0.488768 2.426324 H 4.753138 0.888308 2.053284 H 4.408820 -0.399852 4.388881 H 1.840849 -1.162699 4.544802 Fe 3.162443 -1.415293 2.092653 C 4.487535 -2.281916 0.806045 C 3.166373 -2.389114 0.297060 C 2.392398 -3.109559 1.245104 C 3.231584 -3.442503 2.340710 C 4.528051 -2.931518 2.068607 C -0.129789 -1.304766 -0.883831 C 0.074886 -1.143392 -2.247556 C 0.201579 0.130110 -2.782833 C 0.115849 1.237467 -1.950975 C -0.086121 1.072545 -0.587141 H 2.799304 -1.962160 -0.623843 C -1.114551 1.486223 2.510668 C -2.451668 1.808790 2.289269 C -2.922672 3.090035 2.537870 C -2.061560 4.063463 3.024714 C -0.731118 3.749527 3.258852 C -0.259596 2.468244 3.001993 H 1.341309 -3.340917 1.164898 H 2.928901 -3.964148 3.235693 H 5.384927 -2.995062 2.721806 H 5.307846 -1.763168 0.333890 H -3.141381 1.059076 1.911794 H -3.964804 3.327804 2.354235 H -2.428312 5.064325 3.223209 H -0.053588 4.505510 3.640998 H 0.785394 2.238333 3.181250 H -0.156639 1.947274 0.051269 H 0.205363 2.236077 -2.364901 H 0.359146 0.259743 -3.847717 H 0.130958 -2.013696 -2.892424 H -0.234153 -2.308753 -0.483597 47 FcSbPh2Me+ in vacuum (scf done: -1018.040552) C -0.132602 -0.120195 -0.209742 Sb -0.067969 -0.007853 1.886370 C 1.886225 0.031110 2.571461 C 2.981015 0.656101 1.898171 H 2.937148 1.195598 0.964204 C 2.389688 -0.607823 3.748214 C 3.782404 -0.359438 3.799494 C 4.144008 0.414179 2.667122 H 5.142747 0.733142 2.412008 H 4.457705 -0.728963 4.555634 H 1.821881 -1.183162 4.463625 Fe 3.278476 -1.350559 2.072107 C 4.634979 -2.224235 0.820596 C 3.367643 -2.143168 0.188529 C 2.441410 -2.870594 0.981969 C 3.132646 -3.393769 2.105487 C 4.489911 -2.994281 2.003672 C -0.437992 -1.320126 -0.842898 C -0.438828 -1.380436 -2.228468 C -0.136698 -0.248808 -2.972640 C 0.158100 0.949485 -2.337440 C 0.158334 1.020226 -0.952458 H 3.140940 -1.609240 -0.721734 C -1.042497 -1.697224 2.709016 C -1.017002 1.775991 2.465032 C -2.208028 2.162814 1.857864 C -2.819544 3.341929 2.254769 C -2.242850 4.124748 3.245909 C -1.051980 3.737143 3.843096 C -0.431232 2.559075 3.454163 H 1.394880 -3.009581 0.758505 H 2.702542 -3.977598 2.904871 H 5.269456 -3.211407 2.717588 H 5.544217 -1.753192 0.479995 H -2.660079 1.563560 1.074200 H -3.746780 3.650995 1.787127 H -2.723911 5.046314 3.551757 H -0.601747 4.353621 4.611980 H 0.505331 2.264573 3.916516 H 0.374512 1.965668 -0.465571 H 0.384281 1.834106 -2.920789 H -0.137677 -0.299463 -4.055029 H -0.678343 -2.312498 -2.726288 H -0.682466 -2.210372 -0.273416 H -0.426328 -2.577960 2.536199 H -2.017139 -1.810911 2.236900 H -1.168843 -1.532452 3.778009 65 1 in vacuum (scf done: -1781.961257) C 5.041525 -1.921706 -0.426178 C 5.181554 -0.584064 -0.786330 C 6.464558 -0.080029 -1.008266 C 7.579296 -0.885999 -0.851954 C 7.429382 -2.218908 -0.490026 C 6.159301 -2.733622 -0.282781 P 3.770627 0.554487 -1.050613 C 3.933449 1.641366 0.419481 C 3.498334 2.959984 0.307205 C 3.554351 3.822559 1.392632 C 4.062448 3.378268 2.604230 C 4.520881 2.072768 2.722099 C 4.459008 1.211581 1.637554 C 2.373542 -0.490079 -0.561739 C 1.837942 -0.749336 0.737071 C 0.739735 -1.634021 0.602714 C 0.587888 -1.936960 -0.776551 C 1.584468 -1.231144 -1.495659 Fe 0.421138 0.082039 -0.465561 C -0.686399 1.176560 -1.785045 C -1.529543 0.629811 -0.771809 C -1.051880 1.123048 0.478537 C 0.063092 1.966387 0.236244 C 0.288196 1.999206 -1.165450 Sb -3.157262 -0.710660 -1.119845 C -3.095106 -1.623448 0.839769 C -2.583175 -2.911787 0.966524 C -2.480144 -3.516701 2.212218 C -2.898521 -2.838606 3.347682 C -3.428060 -1.561038 3.230484 C -3.529403 -0.959182 1.983554 C -4.705988 0.708618 -0.612160 C -4.435776 2.054695 -0.385895 C -5.461578 2.935884 -0.067149 C -6.767553 2.480182 0.031411 C -7.047276 1.139774 -0.195565 C -6.022866 0.262760 -0.521364 H -1.446667 0.858815 1.447906 H 0.670070 2.453351 0.984768 H 1.089518 2.515049 -1.671774 H -0.755661 0.972193 -2.843367 H 1.717585 -1.227110 -2.567142 H -0.177702 -2.562585 -1.210023 H 0.094580 -1.975872 1.398016 H 2.185050 -0.302316 1.655567 H 6.589368 0.958141 -1.301404 H 8.568929 -0.475894 -1.020242 H 8.300909 -2.853266 -0.374440 H 6.033618 -3.773584 -0.001896 H 4.053388 -2.331987 -0.251914 H 3.116129 3.314758 -0.643979 H 3.208745 4.845055 1.288381 H 4.113054 4.051149 3.452867 H 4.930773 1.724199 3.663673 H 4.827765 0.195980 1.733462 H -2.255029 -3.458570 0.087398 H -2.075150 -4.519460 2.294593 H -2.820341 -3.308319 4.321755 H -3.766552 -1.030325 4.113823 H -3.955884 0.035669 1.904172 H -6.261729 -0.782365 -0.697115 H -8.066447 0.776333 -0.121519 H -7.567195 3.167883 0.282874 H -5.236495 3.982430 0.107885 H -3.417357 2.423020 -0.449385 69 1Me(P)+ in vacuum (scf done: -1821.657720) C -5.877340 0.332704 0.388172 C -4.717654 0.835608 -0.196777 C -4.479358 2.205874 -0.157880 C -5.380980 3.058539 0.465420 C -6.528966 2.549241 1.053548 C -6.775898 1.184321 1.014527 Sb -3.386558 -0.516309 -1.216385 C -3.095115 -1.824679 0.478153 C -2.776944 -3.159614 0.242974 C -2.506028 -4.022363 1.297680 C -2.557598 -3.556168 2.603011 C -2.899537 -2.232683 2.850040 C -3.172622 -1.374424 1.793973 C -1.639105 0.701456 -0.864390 C -0.762931 1.188758 -1.877026 C 0.235621 1.989079 -1.267352 C -0.007669 2.004291 0.131937 C -1.157970 1.213196 0.374940 Fe 0.294850 0.086642 -0.507658 C 1.436441 -1.315525 -1.447117 C 2.175023 -0.628091 -0.425274 C 1.507657 -0.853149 0.824599 C 0.385043 -1.670050 0.569405 C 0.343306 -1.952242 -0.819563 P 3.672863 0.263343 -0.643038 C 3.729064 1.701248 0.418412 C 3.481043 2.978251 -0.079849 C 3.466707 4.062879 0.782118 C 3.693814 3.875358 2.138144 C 3.950840 2.604702 2.635832 C 3.975729 1.517264 1.779449 C 5.065915 -0.786459 -0.243094 C 4.887145 -2.161425 -0.108306 C 5.981927 -2.970215 0.154935 C 7.244766 -2.410764 0.281614 C 7.422520 -1.038842 0.150230 C 6.336022 -0.222881 -0.110276 H -1.578480 1.000439 1.345723 H 0.593650 2.503969 0.876797 H 1.036843 2.500797 -1.777996 H -0.833824 0.964647 -2.931454 H 1.666753 -1.337283 -2.501004 H -0.422698 -2.522097 -1.320840 H -0.352214 -1.980870 1.294405 H 1.796213 -0.444795 1.780646 H 6.474555 0.849896 -0.195836 H 8.409533 -0.605022 0.255977 H 8.097692 -3.046214 0.489207 H 5.846280 -4.039382 0.264534 H 3.897887 -2.595043 -0.200722 H 3.303408 3.137344 -1.136369 H 3.279183 5.056380 0.393112 H 3.680400 4.725531 2.809896 H 4.141524 2.461939 3.692641 H 4.200743 0.529296 2.166410 H -2.743325 -3.542975 -0.773024 H -2.262506 -5.060154 1.099554 H -2.349958 -4.227122 3.428641 H -2.964251 -1.870499 3.870192 H -3.466879 -0.351040 2.002392 H -6.085737 -0.732903 0.372993 H -7.672150 0.780102 1.471419 H -7.232234 3.215012 1.540275 H -5.184466 4.124624 0.491106 H -3.582883 2.621439 -0.606309 C 3.807274 0.757178 -2.362877 H 4.706802 1.358102 -2.500917 H 3.890763 -0.145148 -2.969809 H 2.923930 1.317713 -2.667309 69 1Me(Sb)+ in vacuum (scf done: -1821.609274) C -5.979307 0.289263 -0.148242 C -4.757999 0.894455 -0.429045 C -4.655717 2.276503 -0.548733 C -5.792017 3.057034 -0.393813 C -7.013574 2.458743 -0.120097 C -7.108308 1.079163 0.004491 Sb -3.027260 -0.273841 -0.670593 C -3.042533 -1.755092 0.818591 C -2.685934 -3.063805 0.512233 C -2.658741 -4.018023 1.518323 C -2.985404 -3.663934 2.819709 C -3.349900 -2.358819 3.120136 C -3.383293 -1.398799 2.119895 C -1.370416 0.954067 -0.500909 C -0.545332 1.417207 -1.574354 C 0.510087 2.163939 -1.000585 C 0.354461 2.158787 0.409401 C -0.802084 1.409246 0.728979 Fe 0.511466 0.234790 -0.293619 C 1.598406 -1.118422 -1.367519 C 2.442956 -0.420793 -0.452645 C 1.932098 -0.667430 0.856322 C 0.793189 -1.503377 0.749525 C 0.593222 -1.788975 -0.627736 P 3.857703 0.597643 -0.982505 C 4.165007 1.570224 0.540193 C 3.811961 2.918250 0.532666 C 3.987508 3.704182 1.663032 C 4.534215 3.150857 2.811432 C 4.913561 1.814756 2.821939 C 4.733420 1.030144 1.693461 C 5.209720 -0.630023 -0.916172 C 5.063156 -1.942970 -0.475328 C 6.148898 -2.808092 -0.472068 C 7.392232 -2.369905 -0.900841 C 7.547179 -1.063074 -1.344144 C 6.461857 -0.203347 -1.361581 H -1.168696 1.200135 1.722559 H 1.035663 2.603839 1.118613 H 1.326760 2.609144 -1.547641 H -0.686175 1.225185 -2.627169 H 1.707130 -1.114442 -2.441935 H -0.187691 -2.410655 -1.039238 H 0.171122 -1.841983 1.564797 H 2.326880 -0.242861 1.766458 H 6.587212 0.812754 -1.723017 H 8.515243 -0.715714 -1.686312 H 8.239309 -3.045958 -0.895122 H 6.021754 -3.828422 -0.128107 H 4.098479 -2.296971 -0.130049 H 3.410897 3.360265 -0.373870 H 3.714357 4.753175 1.640687 H 4.683289 3.764407 3.692490 H 5.360583 1.384831 3.711199 H 5.049068 -0.007782 1.701909 H -2.431212 -3.354332 -0.501290 H -2.383274 -5.039346 1.283914 H -2.962025 -4.411486 3.603777 H -3.613366 -2.086709 4.135305 H -3.683858 -0.384659 2.362265 H -6.060578 -0.787213 -0.037932 H -8.063206 0.616350 0.223532 H -7.898645 3.072071 0.001381 H -5.720763 4.134373 -0.484503 H -3.700073 2.748690 -0.752515 C -2.983802 -1.200811 -2.572866 H -3.754018 -1.969452 -2.612786 H -3.182080 -0.441462 -3.327783 H -1.998142 -1.635827 -2.729620 4 Me+ in chloroform (scf done: -39.525995) C 0.115595 -0.200248 0.081926 H -0.066805 0.116496 1.108167 H 1.022995 0.116561 -0.431034 H -0.608423 -0.832735 -0.430513 43 3 (FcPPh2) in chloroform (scf done: -1314.216010) C -0.064583 -0.035590 0.063802 P -0.135676 -0.209799 1.888489 C 1.604776 0.009531 2.335565 C 2.669992 0.591226 1.582174 H 2.588946 0.971738 0.575811 C 2.155350 -0.409798 3.587358 C 3.535002 -0.083422 3.601099 C 3.853115 0.530545 2.360374 H 4.834270 0.854314 2.046648 H 4.230425 -0.305322 4.396539 H 1.610882 -0.912760 4.372760 Fe 3.099302 -1.345652 2.049711 C 4.409884 -2.338151 0.837889 C 3.089697 -2.435557 0.322468 C 2.282219 -3.065143 1.307707 C 3.100738 -3.353754 2.430956 C 4.416685 -2.904147 2.140930 C -0.170359 -1.191119 -0.707892 C -0.082400 -1.132003 -2.091751 C 0.098042 0.090435 -2.722857 C 0.184472 1.251596 -1.965237 C 0.102728 1.189082 -0.582300 H 2.746728 -2.058964 -0.629323 C -0.845962 1.410778 2.364686 C -2.204577 1.617228 2.115177 C -2.817666 2.807360 2.470752 C -2.085743 3.806406 3.101745 C -0.739585 3.605899 3.367534 C -0.121715 2.417295 2.998710 H 1.222306 -3.254297 1.237588 H 2.771670 -3.801272 3.356476 H 5.264282 -2.950096 2.807910 H 5.251303 -1.877400 0.342809 H -2.786909 0.838015 1.632244 H -3.871664 2.954118 2.262377 H -2.565934 4.735453 3.387450 H -0.161808 4.380008 3.860627 H 0.933402 2.274995 3.202784 H 0.166145 2.100904 0.001677 H 0.315937 2.210661 -2.453997 H 0.161296 0.140688 -3.804023 H -0.163285 -2.041141 -2.677028 H -0.327783 -2.147095 -0.220188 47 FcPPh2Me+ in chloroform (scf done: -1353.951691) C -0.082024 -0.077799 0.053615 P -0.008015 0.032100 1.836273 C 1.665845 0.047458 2.385650 C 2.763426 0.672404 1.708422 H 2.725207 1.156377 0.745375 C 2.162896 -0.506553 3.612569 C 3.544581 -0.216818 3.679719 C 3.911448 0.505451 2.514488 H 4.908753 0.827855 2.258196 H 4.213360 -0.535025 4.464471 H 1.590524 -1.054034 4.345142 Fe 3.105208 -1.310946 1.996603 C 4.509285 -2.188060 0.805580 C 3.243416 -2.207114 0.163602 C 2.348176 -2.932166 0.994136 C 3.054867 -3.353823 2.149397 C 4.392884 -2.894217 2.031891 C -0.429069 -1.265574 -0.585899 C -0.413845 -1.329869 -1.970094 C -0.052593 -0.215700 -2.714047 C 0.281601 0.972878 -2.078126 C 0.262516 1.047725 -0.696060 H 2.993984 -1.730976 -0.772500 C -0.854547 -1.351283 2.593921 C -0.813022 1.550284 2.339360 C -2.045795 1.889576 1.780707 C -2.691734 3.040053 2.198784 C -2.111242 3.850345 3.167053 C -0.883807 3.514109 3.719424 C -0.229688 2.362852 3.308480 H 1.309264 -3.127085 0.781224 H 2.642361 -3.901739 2.982727 H 5.174354 -3.022868 2.765051 H 5.394314 -1.685144 0.446785 H -2.494359 1.265534 1.015119 H -3.647325 3.308569 1.764970 H -2.618124 4.752658 3.488403 H -0.430182 4.150838 4.469259 H 0.732957 2.102774 3.733267 H 0.503346 1.983032 -0.202819 H 0.550541 1.846119 -2.659819 H -0.040575 -0.270379 -3.796173 H -0.687486 -2.252508 -2.467172 H -0.721403 -2.140147 -0.017970 H -0.344593 -2.283929 2.356072 H -1.887593 -1.380209 2.246893 H -0.848149 -1.199956 3.673737 43 4 (FcSbPh2) in chloroform (scf done: -978.399053) C -0.201552 -0.193478 -0.051751 Sb -0.439230 -0.520908 2.073720 C 1.614897 -0.158233 2.539893 C 2.585158 0.499391 1.726592 H 2.406590 0.903622 0.741571 C 2.283161 -0.582473 3.727742 C 3.642954 -0.181552 3.648499 C 3.829167 0.487618 2.409809 H 4.762303 0.881590 2.035392 H 4.408544 -0.384709 4.382384 H 1.837612 -1.139992 4.538678 Fe 3.166711 -1.418645 2.092241 C 4.511835 -2.305378 0.840394 C 3.200291 -2.405645 0.303874 C 2.399208 -3.112540 1.240336 C 3.212380 -3.444668 2.356405 C 4.519424 -2.946592 2.108530 C -0.136401 -1.296125 -0.900064 C 0.064543 -1.132160 -2.264645 C 0.192378 0.142511 -2.798378 C 0.113601 1.249145 -1.963758 C -0.084012 1.081406 -0.599133 H 2.857828 -1.984228 -0.629171 C -1.116123 1.486373 2.508430 C -2.461838 1.797359 2.321448 C -2.937448 3.075490 2.581377 C -2.072334 4.057440 3.045452 C -0.732872 3.755151 3.245248 C -0.257592 2.477016 2.976956 H 1.348342 -3.336322 1.137904 H 2.886098 -3.956856 3.248806 H 5.361259 -3.011561 2.781176 H 5.346600 -1.796399 0.382716 H -3.155098 1.041479 1.963542 H -3.986092 3.303907 2.424732 H -2.442570 5.055278 3.252584 H -0.052177 4.517429 3.608916 H 0.793787 2.256880 3.129487 H -0.145684 1.955595 0.040952 H 0.206439 2.248261 -2.375733 H 0.347377 0.273717 -3.863457 H 0.117672 -2.001410 -2.911108 H -0.241194 -2.300992 -0.502353 47 FcSbPh2Me+ in chloroform (scf done: -1018.088927) C -0.129284 -0.125923 -0.220411 Sb -0.094692 -0.023129 1.878993 C 1.866143 0.037588 2.552258 C 2.952049 0.664153 1.867273 H 2.898257 1.190812 0.926605 C 2.378805 -0.579241 3.734955 C 3.770310 -0.319835 3.778079 C 4.121327 0.442667 2.633796 H 5.116545 0.763831 2.367609 H 4.451876 -0.677953 4.534199 H 1.816940 -1.149785 4.458407 Fe 3.274679 -1.336720 2.065797 C 4.652765 -2.224907 0.854100 C 3.401484 -2.138088 0.189161 C 2.449636 -2.854719 0.962284 C 3.107256 -3.377058 2.105859 C 4.471199 -2.988463 2.037768 C -0.460860 -1.319390 -0.852340 C -0.439147 -1.388424 -2.237599 C -0.090375 -0.271119 -2.982940 C 0.230028 0.921278 -2.348534 C 0.209761 1.000445 -0.963936 H 3.198957 -1.600346 -0.724598 C -1.069287 -1.712896 2.691305 C -1.033432 1.763723 2.475128 C -2.248290 2.142811 1.912904 C -2.847166 3.324125 2.323951 C -2.235185 4.116808 3.285929 C -1.021510 3.735429 3.840219 C -0.413761 2.555201 3.436034 H 1.405487 -2.978811 0.719662 H 2.648009 -3.945095 2.900353 H 5.228947 -3.202116 2.775978 H 5.572338 -1.756786 0.537684 H -2.730730 1.534212 1.155852 H -3.792743 3.626325 1.889696 H -2.706538 5.039769 3.602716 H -0.543279 4.357517 4.587440 H 0.538526 2.263520 3.866428 H 0.450642 1.941386 -0.480920 H 0.493984 1.795473 -2.931604 H -0.073360 -0.328234 -4.064892 H -0.696969 -2.316815 -2.732994 H -0.742989 -2.197587 -0.282327 H -0.488752 -2.602506 2.456115 H -2.068406 -1.776501 2.264419 H -1.129253 -1.579555 3.769823 65 1 in chloroform (scf done: -1781.968975) C 5.054281 -1.931721 -0.466851 C 5.192500 -0.584867 -0.792867 C 6.476183 -0.070295 -0.988705 C 7.592872 -0.876268 -0.840941 C 7.444537 -2.218990 -0.513502 C 6.173879 -2.743495 -0.331643 P 3.776534 0.549036 -1.051374 C 3.938971 1.642539 0.412059 C 3.522111 2.966315 0.288334 C 3.579596 3.833628 1.370527 C 4.070076 3.388335 2.589518 C 4.508951 2.076501 2.719070 C 4.445829 1.210836 1.637804 C 2.380956 -0.499166 -0.570204 C 1.856866 -0.780525 0.728967 C 0.757188 -1.662615 0.587915 C 0.592468 -1.941373 -0.795181 C 1.583440 -1.223783 -1.510493 Fe 0.430691 0.073433 -0.446593 C -0.683874 1.195764 -1.738609 C -1.522629 0.626392 -0.734170 C -1.040596 1.092420 0.525104 C 0.073215 1.942016 0.297086 C 0.292403 2.006068 -1.104748 Sb -3.148041 -0.711167 -1.106812 C -3.117592 -1.614657 0.857627 C -2.596107 -2.898224 0.998575 C -2.514184 -3.498631 2.248568 C -2.963699 -2.821470 3.373400 C -3.500702 -1.547833 3.241680 C -3.579869 -0.950046 1.990531 C -4.706751 0.712826 -0.639807 C -4.435634 2.044841 -0.340198 C -5.468457 2.927613 -0.047305 C -6.784110 2.486998 -0.048457 C -7.065182 1.160930 -0.349669 C -6.032629 0.282865 -0.649398 H -1.432824 0.808986 1.490210 H 0.681159 2.415071 1.053856 H 1.088644 2.537951 -1.602429 H -0.757802 1.015367 -2.801057 H 1.706655 -1.202609 -2.583099 H -0.176247 -2.560345 -1.232869 H 0.120256 -2.019137 1.383510 H 2.212415 -0.352463 1.653271 H 6.601805 0.975390 -1.253731 H 8.582533 -0.458212 -0.988174 H 8.317390 -2.852601 -0.404098 H 6.049330 -3.790274 -0.076814 H 4.066396 -2.350289 -0.311865 H 3.152390 3.322923 -0.667046 H 3.247741 4.859704 1.258200 H 4.120806 4.064484 3.435504 H 4.903130 1.726684 3.666795 H 4.797644 0.190353 1.744654 H -2.243439 -3.444507 0.128800 H -2.101114 -4.497052 2.342486 H -2.902036 -3.287848 4.350266 H -3.860686 -1.016831 4.116305 H -4.008195 0.043169 1.901360 H -6.273585 -0.749588 -0.886239 H -8.091302 0.809664 -0.354434 H -7.589507 3.175126 0.182717 H -5.242141 3.962578 0.185652 H -3.411146 2.401431 -0.326360 69 1Me(P)+ in chloroform (scf done: -1821.704576) C -5.916227 0.340979 0.298790 C -4.713040 0.850677 -0.185507 C -4.446931 2.208247 -0.032669 C -5.362449 3.039692 0.600998 C -6.553798 2.521830 1.088237 C -6.829240 1.169432 0.936498 Sb -3.352571 -0.469408 -1.218188 C -3.104001 -1.827850 0.442739 C -2.793917 -3.158359 0.173490 C -2.547607 -4.053490 1.207340 C -2.615386 -3.624739 2.525075 C -2.946914 -2.304948 2.804963 C -3.195573 -1.414232 1.769621 C -1.614047 0.728782 -0.815218 C -0.734161 1.244513 -1.811890 C 0.275598 2.006703 -1.173135 C 0.036667 1.968602 0.226429 C -1.123181 1.182925 0.443971 Fe 0.305779 0.072880 -0.490011 C 1.435578 -1.296877 -1.492304 C 2.185745 -0.655215 -0.451326 C 1.527906 -0.923316 0.793365 C 0.396583 -1.721444 0.516066 C 0.341778 -1.950373 -0.883050 P 3.685019 0.246847 -0.660458 C 3.707393 1.706209 0.373068 C 3.549865 2.977390 -0.173948 C 3.503166 4.083478 0.659934 C 3.611644 3.923454 2.033807 C 3.783254 2.657770 2.579701 C 3.837668 1.548515 1.753571 C 5.069543 -0.792334 -0.202263 C 4.908953 -2.174400 -0.133187 C 5.998164 -2.974443 0.175012 C 7.238301 -2.398688 0.411952 C 7.397329 -1.020127 0.344241 C 6.315406 -0.212595 0.038461 H -1.539502 0.934670 1.408128 H 0.651256 2.424588 0.988464 H 1.088425 2.519110 -1.663700 H -0.807293 1.061236 -2.873901 H 1.658858 -1.274491 -2.547411 H -0.429726 -2.496048 -1.403005 H -0.335275 -2.053105 1.236940 H 1.823962 -0.555608 1.763051 H 6.438018 0.864091 -0.001852 H 8.365422 -0.573112 0.535138 H 8.086730 -3.027155 0.656047 H 5.875557 -4.049075 0.234803 H 3.937765 -2.621912 -0.309991 H 3.469181 3.116784 -1.244772 H 3.382464 5.071730 0.233350 H 3.571504 4.790185 2.682836 H 3.881226 2.534913 3.651426 H 3.993718 0.565272 2.183148 H -2.738644 -3.510654 -0.852452 H -2.303697 -5.085804 0.982397 H -2.421169 -4.319808 3.334002 H -3.015847 -1.968802 3.833745 H -3.472012 -0.391704 2.004543 H -6.148692 -0.714668 0.194287 H -7.758004 0.757228 1.315298 H -7.266771 3.169954 1.585101 H -5.140939 4.095100 0.716516 H -3.515506 2.628498 -0.397338 C 3.840458 0.698138 -2.386484 H 4.722357 1.325364 -2.518969 H 3.968697 -0.218494 -2.963055 H 2.946346 1.220525 -2.726155 69 1Me(Sb)+ (scf done: -1821.658452) C -5.919465 0.269318 0.188985 C -4.756620 0.878677 -0.270528 C -4.691678 2.257520 -0.440132 C -5.808083 3.030288 -0.154706 C -6.973314 2.427602 0.298520 C -7.029523 1.051244 0.472068 Sb -3.057694 -0.283682 -0.703445 C -2.937280 -1.811046 0.737403 C -2.739306 -3.133232 0.355005 C -2.606404 -4.112500 1.329114 C -2.670707 -3.771151 2.672391 C -2.876485 -2.451046 3.049576 C -3.012966 -1.465523 2.083691 C -1.393940 0.953564 -0.579681 C -0.580485 1.388263 -1.672010 C 0.477429 2.156657 -1.131517 C 0.332886 2.194558 0.279932 C -0.819082 1.450804 0.629645 Fe 0.497700 0.251565 -0.363524 C 1.570380 -1.135751 -1.404380 C 2.415699 -0.431568 -0.493108 C 1.891926 -0.649350 0.817233 C 0.744867 -1.473957 0.712533 C 0.551801 -1.780384 -0.661103 P 3.859630 0.530759 -1.026454 C 4.118017 1.632821 0.414629 C 3.794266 2.980498 0.270448 C 3.933542 3.861327 1.334309 C 4.413640 3.404121 2.552999 C 4.760716 2.066907 2.701382 C 4.616524 1.187864 1.639034 C 5.204888 -0.687699 -0.787298 C 5.000614 -2.008114 -0.394663 C 6.074724 -2.880765 -0.271842 C 7.364427 -2.443649 -0.532837 C 7.577851 -1.128242 -0.927425 C 6.506098 -0.261494 -1.062788 H -1.178755 1.273334 1.631507 H 1.013415 2.667047 0.971532 H 1.282496 2.594822 -1.700630 H -0.729044 1.159358 -2.716165 H 1.683077 -1.149650 -2.478211 H -0.241104 -2.387083 -1.070837 H 0.106545 -1.784130 1.526517 H 2.280600 -0.215103 1.725186 H 6.681905 0.761785 -1.380926 H 8.582656 -0.779104 -1.137077 H 8.201850 -3.124702 -0.433132 H 5.900074 -3.905969 0.035388 H 3.998859 -2.360791 -0.177860 H 3.436985 3.345769 -0.686731 H 3.677274 4.907006 1.206820 H 4.530478 4.090797 3.383705 H 5.149825 1.708734 3.647916 H 4.901295 0.148007 1.758534 H -2.685505 -3.416768 -0.690083 H -2.451314 -5.143565 1.034885 H -2.563128 -4.538375 3.429915 H -2.931965 -2.185567 4.098497 H -3.180142 -0.439220 2.392245 H -5.967933 -0.804030 0.336748 H -7.938344 0.583585 0.831688 H -7.842493 3.034910 0.522304 H -5.764093 4.105227 -0.283385 H -3.780110 2.735983 -0.782424 C -3.136685 -1.104036 -2.649089 H -3.940188 -1.836863 -2.689178 H -3.337837 -0.288896 -3.342017 H -2.177249 -1.565997 -2.875346 14 Me3SiF in vacuum (scf done: -508.915743) Si 0.031249 0.054125 0.022097 C -0.005437 -0.009416 1.881690 C 1.772262 -0.009416 -0.632355 C -0.894286 1.530116 -0.632355 H -1.033103 -0.020727 2.253382 H 0.498601 -0.905057 2.253382 H 0.497658 0.861969 2.310295 H 1.780142 -0.020727 -1.725146 H 2.344053 0.861969 -0.300902 H 2.290710 -0.905057 -0.281042 H -0.908021 1.531284 -1.725146 H -1.929157 1.531284 -0.281042 H -0.425539 2.460994 -0.300902 F -0.729200 -1.263011 -0.515622 13 Me3Si+ (scf done: -408.761165) Si 0.313618 0.543201 0.221776 C 0.023406 0.009716 1.939627 C 1.828239 0.026252 -0.649186 C -0.910766 1.593664 -0.625133 H -0.926507 -0.536675 1.994431 H 0.824800 -0.614799 2.335019 H -0.099416 0.893701 2.577948 H 1.887695 0.408973 -1.668292 H 2.705471 0.360984 -0.081458 H 1.880205 -1.069617 -0.667022 H -1.251211 1.089696 -1.538396 H -1.771752 1.835310 -0.001513 H -0.426607 2.521471 -0.954801 55 FcSbPh2(o-C6Cl4O2) (scf done: -3197.470155) C 4.041935 -4.001821 -0.085438 C 3.389918 -2.808829 -0.364547 C 2.334908 -2.394707 0.439836 C 1.924114 -3.172994 1.518219 C 2.587608 -4.358154 1.796154 C 3.643909 -4.772489 0.996352 Sb 1.348752 -0.569599 0.014825 C 1.383123 0.911204 1.488717 C 0.509157 0.978848 2.615313 C 0.774042 2.193985 3.289674 C 1.795622 2.885237 2.585445 C 2.170245 2.103952 1.465342 Fe 0.189818 2.558777 1.357238 C -1.597281 3.535791 1.470564 C -1.709168 2.422077 0.598522 C -0.774308 2.598649 -0.456045 C -0.081267 3.815865 -0.232402 C -0.591430 4.397750 0.958199 H -0.607684 1.917934 -1.276571 O -0.047427 -0.518195 -1.455543 C -1.298179 -0.732464 -1.036888 C -1.455422 -1.173720 0.286861 C -2.735639 -1.363440 0.792360 C -3.854867 -1.128952 -0.015089 C -3.690839 -0.690621 -1.327742 C -2.401385 -0.483726 -1.833734 O -0.355768 -1.351303 0.987880 Cl -2.140943 0.099033 -3.426863 Cl -5.053391 -0.395201 -2.324390 Cl -2.889407 -1.864830 2.426568 Cl -5.426911 -1.378111 0.621862 C 2.708968 0.313362 -1.391158 C 2.316977 0.747567 -2.653151 C 3.236847 1.366950 -3.489107 C 4.546627 1.555661 -3.073560 C 4.943228 1.121711 -1.816717 C 4.026441 0.502373 -0.979218 H 1.296591 0.601580 -2.983970 H 0.715267 4.210889 -0.844303 H 4.353113 0.167210 0.001435 H -0.234443 0.241668 2.871979 H -2.367535 1.575775 0.724236 H 1.081438 -2.865341 2.124199 H -0.250655 5.315133 1.413498 H 0.257170 2.551353 4.167287 H 2.191799 3.857810 2.834970 H 5.966156 1.263991 -1.486759 H 2.897240 2.371486 0.714577 H 2.925058 1.703162 -4.471627 H 5.260477 2.040081 -3.730175 H 2.271425 -4.964364 2.637286 H -2.153246 3.682593 2.383920 H 3.705130 -2.211235 -1.212439 H 4.155131 -5.703231 1.214860 H 4.859274 -4.328669 -0.717940 56 FcSbPh2(o-C6Cl4O2)F (scf done: -3297.382569) C -0.659372 -3.206885 3.380592 C -0.566489 -2.550778 2.160287 C 0.551677 -1.780988 1.850091 C 1.578375 -1.693440 2.786312 C 1.491055 -2.352664 4.006272 C 0.368553 -3.109481 4.307637 Sb 0.721856 -0.772266 -0.072506 C 2.353835 0.485475 0.477094 C 2.383649 1.391827 1.577081 C 3.675764 1.978985 1.641515 C 4.451538 1.445998 0.575635 C 3.636955 0.526388 -0.137934 Fe 2.789784 2.385417 -0.147679 C 1.483674 3.951302 -0.246615 C 1.198424 3.012402 -1.269193 C 2.356324 2.879223 -2.078046 C 3.360784 3.740662 -1.557964 C 2.820773 4.403689 -0.421068 H 2.460248 2.191030 -2.902436 O -1.169737 -1.520487 -0.598589 C -2.134150 -0.652414 -0.400627 C -1.802966 0.572006 0.240254 C -2.800325 1.512329 0.468085 C -4.126303 1.264455 0.089227 C -4.452354 0.064390 -0.528242 C -3.452305 -0.887153 -0.772506 O -0.553662 0.758993 0.588009 Cl -3.820152 -2.390362 -1.528633 Cl -6.079137 -0.262286 -0.993045 Cl -2.353283 2.988591 1.236848 Cl -5.341666 2.446609 0.395752 F 0.571666 0.144814 -1.848856 C 1.725919 -2.376120 -1.104522 C 1.865745 -2.353534 -2.489192 C 2.539397 -3.375887 -3.143820 C 3.081280 -4.431109 -2.422969 C 2.943282 -4.461670 -1.043373 C 2.265490 -3.440103 -0.390061 H 1.438433 -1.528139 -3.044877 H 4.368975 3.843002 -1.931492 H 2.154541 -3.482855 0.688433 H 1.542311 1.615401 2.215387 H 0.300350 2.424415 -1.364121 H 2.461119 -1.100967 2.569576 H 3.347176 5.097149 0.218040 H 3.996725 2.732425 2.345814 H 5.466688 1.720478 0.329102 H 3.358266 -5.285470 -0.471639 H 3.924261 -0.027449 -1.019560 H 2.637851 -3.349460 -4.224381 H 3.607363 -5.229550 -2.936235 H 2.302191 -2.270559 4.722813 H 0.812732 4.223311 0.554023 H -1.367289 -2.644072 1.436565 H 0.295132 -3.622541 5.260997 H -1.541257 -3.797639 3.606468 78 Ph2PfcSbPh2(o-C6Cl4O2)F (scf done: -4100.952599) C 3.090838 -0.053023 -4.083149 C 2.377422 -0.059246 -2.891802 C 2.945146 -0.566904 -1.725883 C 4.244642 -1.060767 -1.777515 C 4.962764 -1.052702 -2.966742 C 4.385753 -0.550683 -4.123894 Sb 1.808169 -0.653765 0.124867 C 0.688937 -2.394300 -0.393216 C 0.797915 -3.161848 -1.588418 C 0.020977 -4.341762 -1.439617 C -0.569724 -4.313405 -0.147148 C -0.157632 -3.118505 0.493506 Fe -1.157985 -2.690174 -1.240274 C -1.974532 -2.042631 -2.996853 C -1.822557 -0.961371 -2.095731 C -2.574664 -1.246883 -0.915069 C -3.183328 -2.525348 -1.103454 C -2.813002 -3.013290 -2.382881 P -2.735604 -0.062237 0.451305 C -4.370384 0.669331 0.046260 C -5.033090 0.480460 -1.164050 C -6.227206 1.139032 -1.429372 C -6.782570 1.990945 -0.487815 C -6.128414 2.190133 0.722053 C -4.931475 1.544583 0.979439 O 2.560965 1.191062 0.766714 C 1.777596 2.200223 0.472984 C 0.642814 1.939592 -0.338064 C -0.184643 2.994212 -0.703303 C 0.072112 4.299337 -0.261054 C 1.171039 4.549130 0.549806 C 2.020597 3.495924 0.911015 O 0.444144 0.699150 -0.725503 Cl 3.403771 3.764627 1.901900 Cl 1.498716 6.145723 1.107503 Cl -1.518276 2.665895 -1.742952 Cl -0.974992 5.584431 -0.728644 F 0.641838 -0.507520 1.747295 C 3.312252 -1.616585 1.327742 C 4.137309 -0.890771 2.182092 C 5.101883 -1.538841 2.942218 C 5.253462 -2.916015 2.857642 C 4.433741 -3.645583 2.009337 C 3.467433 -2.997057 1.250667 C -3.211495 -1.164896 1.842477 C -2.235855 -1.407856 2.809488 C -2.507277 -2.241908 3.885828 C -3.757786 -2.827927 4.018449 C -4.741215 -2.574870 3.070749 C -4.469620 -1.747810 1.991163 H 4.020336 0.184137 2.250329 H -3.786621 -3.042605 -0.373191 H 2.828401 -3.580147 0.594743 H 1.352748 -2.871957 -2.468510 H -1.205412 -0.086939 -2.225235 H 4.710173 -1.456055 -0.880407 H -1.257689 -0.946210 2.701367 H -4.611995 -0.188189 -1.906057 H -3.079821 -3.975262 -2.795619 H -4.417519 1.720436 1.919718 H -0.129635 -5.101619 -2.192542 H -1.251807 -5.046427 0.257851 H 4.541734 -4.723147 1.939037 H -6.547567 2.862357 1.463250 H -0.450332 -2.783580 1.474374 H -5.244618 -1.542698 1.259982 H 5.737838 -0.962456 3.606343 H -1.736318 -2.426875 4.626189 H -3.970649 -3.474186 4.863609 H -6.725872 0.980598 -2.380042 H 6.008340 -3.419427 3.452886 H 5.977346 -1.437653 -2.986707 H -5.724532 -3.022290 3.174014 H -7.714978 2.504457 -0.695974 H -1.489175 -2.138075 -3.956800 H 1.370830 0.341424 -2.863016 H 4.944890 -0.542517 -5.053802 H 2.633856 0.348795 -4.981824 77 6 (closed) in vacuum (scf done: -4001.052657) Sb -0.769708 1.316588 0.206789 C -2.195297 1.058902 -1.370339 C -3.544230 0.594999 -1.302170 C -4.072181 0.568980 -2.620308 C -3.060518 1.019640 -3.507470 C -1.904147 1.320881 -2.742437 O 0.688674 0.838839 -1.206844 C 1.890528 0.676720 -0.677211 C 2.013286 0.817216 0.718897 C 3.246492 0.627192 1.324139 C 4.365250 0.272709 0.563436 C 4.241466 0.113271 -0.813187 C 3.001564 0.319959 -1.428154 O 0.912729 1.073316 1.408640 C -0.527280 3.430855 0.105166 C 0.402979 4.061918 0.925782 C 0.544536 5.441263 0.882671 C -0.243882 6.197651 0.027183 C -1.176420 5.572883 -0.787005 C -1.317364 4.192293 -0.749321 C -1.971989 1.104639 1.964103 C -1.512677 0.420879 3.081205 C -2.328317 0.288380 4.195138 C -3.603832 0.835049 4.194509 C -4.059255 1.531282 3.084187 C -3.241125 1.671309 1.970593 Fe -2.412966 -0.624138 -2.470942 C -2.773737 -2.497080 -3.231814 C -2.602416 -2.555913 -1.826887 C -1.311618 -2.030992 -1.515093 C -0.692483 -1.646744 -2.746602 C -1.593906 -1.947562 -3.798181 P -0.684328 -1.655988 0.133182 C -1.768309 -2.635752 1.219486 C -1.389093 -3.882416 1.712505 C -2.249563 -4.602073 2.527759 C -3.496435 -4.088689 2.854350 C -3.880347 -2.847249 2.367888 C -3.018315 -2.121796 1.562097 Cl 3.329602 0.758036 3.034904 Cl 5.870395 -0.003821 1.338681 Cl 5.594399 -0.354466 -1.757524 Cl 2.798683 0.106553 -3.121393 C 0.930102 -2.472097 0.249368 C 1.692861 -2.234144 1.392795 C 2.949961 -2.797574 1.525551 C 3.463937 -3.594890 0.512092 C 2.709582 -3.838753 -0.625373 C 1.444442 -3.285064 -0.757234 H -0.944917 1.635864 -3.123732 H -3.140403 1.080204 -4.582293 H -5.059156 0.232306 -2.898930 H -4.070679 0.290662 -0.410892 H 0.267493 -1.162738 -2.841521 H -1.424647 -1.748403 -4.845392 H -3.659368 -2.795204 -3.771748 H -3.326107 -2.906772 -1.108002 H -0.417352 -4.290371 1.460418 H -1.943068 -5.570104 2.907587 H -4.165824 -4.652877 3.493811 H -4.846366 -2.431149 2.629616 H -3.313162 -1.140132 1.213108 H 0.862329 -3.478980 -1.649551 H 3.109148 -4.456542 -1.421287 H 4.459636 -4.012768 0.604412 H 3.542461 -2.583364 2.407399 H 1.314832 -1.579575 2.171343 H 1.016992 3.475572 1.599311 H 1.275089 5.926027 1.520595 H -0.130705 7.275540 -0.004763 H -1.794816 6.159452 -1.457381 H -2.044500 3.714735 -1.397069 H -3.602172 2.230495 1.112777 H -5.049673 1.972779 3.085093 H -4.241775 0.724513 5.064139 H -1.967541 -0.249640 5.064385 H -0.515673 -0.002974 3.082679 77 6 (open) in vacuum (scf done: -4001.037967) P 4.359349 -1.608271 0.279862 C 2.888789 -0.560633 0.448348 C 1.903528 -0.748332 1.467256 C 0.905901 0.245101 1.314267 C 1.252804 1.048135 0.195115 H 0.671912 1.867789 -0.200413 H 1.912290 -1.533090 2.208906 Fe 1.063193 -0.914420 -0.378490 C 1.087005 -1.697766 -2.274550 C -0.122924 -1.001937 -2.042431 C -0.770409 -1.618827 -0.929794 C 0.060699 -2.685934 -0.468988 C 1.197633 -2.734456 -1.309536 C 2.470316 0.557570 -0.335099 H 0.021933 0.355378 1.923973 Sb -2.520526 -0.948590 -0.006578 C -4.362883 -1.453825 -0.920208 C -5.292520 -2.210334 -0.216659 C -6.499198 -2.548089 -0.813417 C -6.770637 -2.136200 -2.109248 C -5.841556 -1.377953 -2.808606 C -4.638266 -1.027049 -2.216151 C 4.864728 -1.230009 -1.443185 C 5.448173 -0.021527 -1.822609 C 5.771976 0.219115 -3.148717 C 5.522263 -0.746645 -4.114906 C 4.960452 -1.959964 -3.746712 C 4.641828 -2.200291 -2.417655 C 5.593596 -0.635641 1.220544 C 6.896583 -1.134338 1.271774 C 7.882875 -0.466136 1.977077 C 7.577808 0.703596 2.661607 C 6.283610 1.198608 2.630321 C 5.296907 0.536153 1.911665 C -2.537567 -2.257949 1.693642 C -2.380170 -1.805437 2.999510 C -2.338964 -2.715606 4.047574 C -2.454065 -4.075542 3.800637 C -2.614400 -4.531618 2.500051 C -2.656485 -3.624703 1.450754 O -2.440515 0.729764 -1.288537 C -2.114911 1.830846 -0.645806 C -2.116467 1.768935 0.757366 C -1.743932 2.866321 1.512840 C -1.379146 4.060788 0.878978 C -1.376771 4.130591 -0.512924 C -1.739199 3.012313 -1.273290 O -2.434418 0.593785 1.307589 Cl -1.718322 2.708395 3.221645 Cl -0.930661 5.420946 1.820347 Cl -0.923753 5.582635 -1.303644 Cl -1.708710 3.037918 -2.988874 H -0.487776 -0.138015 -2.574564 H 1.826540 -1.451065 -3.021280 H 2.029749 -3.411396 -1.193331 H -0.129321 -3.318648 0.383793 H 2.976590 0.930795 -1.211601 H -5.086436 -2.534987 0.797003 H -7.227493 -3.130995 -0.261397 H -7.712559 -2.402308 -2.575448 H -6.056815 -1.049628 -3.818966 H -3.926994 -0.410786 -2.751102 H -2.783411 -3.997953 0.438205 H -2.706699 -5.593247 2.300424 H -2.419808 -4.781724 4.622499 H -2.215362 -2.356657 5.063168 H -2.291067 -0.745174 3.199118 H 5.654552 0.733311 -1.071435 H 6.222666 1.164496 -3.429746 H 5.777121 -0.557135 -5.151489 H 4.778336 -2.725266 -4.492990 H 4.220630 -3.157637 -2.129472 H 7.140107 -2.053822 0.747820 H 8.891903 -0.862530 1.999782 H 8.347396 1.224070 3.220251 H 6.036892 2.110253 3.163222 H 4.290719 0.938490 1.886859 78 6O (closed) in vacuum (scf done: -4076.290126) C 2.892035 0.428255 -1.378048 C 1.769386 0.869075 -0.689767 C 1.899301 1.283877 0.653543 C 3.140120 1.230815 1.273169 C 4.266974 0.785001 0.573396 C 4.143296 0.384870 -0.752718 O 0.560230 0.896727 -1.220182 Sb -0.911047 1.466075 0.141721 C -2.067563 1.489757 1.937054 C -3.362873 1.989428 1.893089 C -4.144849 2.007393 3.041119 C -3.627926 1.532272 4.236983 C -2.327791 1.046619 4.285304 C -1.547143 1.024830 3.138426 O 0.808066 1.689820 1.275264 Cl 3.235030 1.687236 2.926328 Cl 5.786593 0.699421 1.368036 Cl 5.511404 -0.183877 -1.618453 Cl 2.703546 -0.066524 -3.014549 O -0.569093 -0.691980 0.836957 P -0.396604 -2.085391 0.288188 C 1.334189 -2.539999 0.240848 C 1.877352 -3.343197 -0.758319 C 3.231758 -3.639207 -0.743137 C 4.041152 -3.137746 0.265175 C 3.500221 -2.343304 1.267334 C 2.149542 -2.043206 1.257964 C -2.349518 0.696734 -1.229983 C -2.321350 0.876630 -2.641858 C -3.494040 0.295091 -3.190232 C -4.253109 -0.251499 -2.121910 C -3.549293 -0.007349 -0.914519 Fe -2.397623 -1.107902 -2.189724 C -2.307102 -3.056842 -1.596976 C -1.076316 -2.376379 -1.327891 C -0.563208 -1.892041 -2.573300 C -1.466205 -2.281724 -3.588676 C -2.540209 -2.993371 -2.989849 C -0.957479 3.523592 -0.431159 C 0.026135 4.394734 0.027244 C -0.017561 5.738335 -0.315954 C -1.046338 6.223106 -1.110898 C -2.033851 5.361065 -1.563176 C -1.988235 4.015064 -1.225832 C -1.260061 -3.214556 1.389531 C -1.070696 -4.592169 1.310402 C -1.772318 -5.434050 2.156640 C -2.660782 -4.903121 3.084005 C -2.844061 -3.530962 3.168844 C -2.144108 -2.682408 2.323313 H -1.515688 1.336026 -3.194514 H -3.742727 0.238508 -4.239325 H -5.180571 -0.796115 -2.215851 H -3.852952 -0.320845 0.073058 H 0.324039 -1.290166 -2.694040 H -1.377297 -2.032793 -4.635161 H -3.405490 -3.385250 -3.502193 H -2.945094 -3.514720 -0.857117 H -0.368995 -5.004948 0.593054 H -1.622817 -6.505930 2.098303 H -3.206641 -5.564334 3.747524 H -3.530043 -3.115552 3.898084 H -2.266158 -1.607067 2.389958 H 1.250331 -3.714196 -1.560588 H 3.659109 -4.245700 -1.532845 H 5.104153 -3.348379 0.260743 H 4.138144 -1.933251 2.041163 H 1.728061 -1.396857 2.019235 H 0.824417 4.024018 0.659292 H 0.755852 6.409084 0.041441 H -1.078745 7.273806 -1.376817 H -2.841318 5.734444 -2.183408 H -2.762207 3.351176 -1.596121 H -3.777309 2.369797 0.964219 H -5.156074 2.396697 2.999855 H -4.235477 1.547992 5.135017 H -1.916941 0.685874 5.221932 H -0.531158 0.651802 3.172773 78 6O (open) in vacuum (scf done: -4076.267951) C 2.023119 3.053718 1.048302 C 2.319113 1.810014 0.503743 C 2.294795 1.647881 -0.891457 C 1.976296 2.709024 -1.719994 C 1.691613 3.965334 -1.169977 C 1.714567 4.134336 0.213200 O 2.588951 0.740378 1.220178 Sb 2.541858 -1.029098 0.062627 O 2.532271 0.419550 -1.358363 Cl 1.914538 2.431346 -3.412520 Cl 1.308597 5.278990 -2.202062 Cl 1.358551 5.663424 0.902074 Cl 2.020349 3.203834 2.757789 C 0.759840 -1.508527 1.042485 C 0.178546 -0.777062 2.121867 C -1.076243 -1.365090 2.409788 C -1.282785 -2.447732 1.512768 C -0.158169 -2.535189 0.660139 Fe -1.024540 -0.701505 0.469670 C -2.313280 0.864343 0.336306 C -2.828068 -0.285335 -0.341493 C -1.896968 -0.626615 -1.370407 C -0.829948 0.301237 -1.322169 C -1.085009 1.219762 -0.268717 P -4.323130 -1.206043 0.011155 C -5.541274 -0.578284 -1.165166 C -6.623352 -1.400526 -1.471263 C -7.603082 -0.960041 -2.346344 C -7.506792 0.300740 -2.920255 C -6.425463 1.118881 -2.626132 C -5.441812 0.680405 -1.752036 C -4.854491 -0.615852 1.637898 C -5.344886 0.669342 1.856097 C -5.695196 1.072374 3.134948 C -5.566317 0.191326 4.200698 C -5.097341 -1.096544 3.985018 C -4.743739 -1.500758 2.706088 C 4.356676 -1.588655 1.000110 C 5.215454 -2.470977 0.355425 C 6.402741 -2.847678 0.967553 C 6.725255 -2.348625 2.220302 C 5.867004 -1.465105 2.860614 C 4.683883 -1.075515 2.251936 C 2.456202 -2.453975 -1.538883 C 2.349330 -2.087262 -2.876331 C 2.240913 -3.065910 -3.855637 C 2.238197 -4.408662 -3.508398 C 2.347718 -4.779293 -2.175828 C 2.457315 -3.804126 -1.195010 H -0.438073 2.027352 0.038384 H -1.983749 -1.472735 -2.034727 H 0.043254 0.294726 -1.956920 H 0.615706 0.087502 2.595283 H -1.781826 -1.015915 3.148667 H -2.177722 -3.044784 1.418737 H -0.036633 -3.227542 -0.157973 H -2.763851 1.343871 1.191308 H 4.969058 -2.864552 -0.624252 H 7.075950 -3.529672 0.461018 H 7.651858 -2.645114 2.698707 H 6.122382 -1.069469 3.836945 H 4.028978 -0.364410 2.738909 H 2.542016 -4.110954 -0.156103 H 2.346174 -5.827135 -1.897754 H 2.150361 -5.168302 -4.276833 H 2.156409 -2.774070 -4.896414 H 2.350061 -1.040907 -3.153736 H -5.464175 1.354567 1.023493 H -6.075981 2.073737 3.300387 H -5.843072 0.507515 5.200126 H -5.010925 -1.789951 4.813944 H -4.391557 -2.508474 2.516519 H -6.676532 -2.389538 -1.029625 H -8.442184 -1.603289 -2.585819 H -8.273112 0.643208 -3.606570 H -6.342447 2.097506 -3.084977 H -4.585910 1.312403 -1.539937 O -4.178094 -2.681565 -0.034564 78 6S (closed) in vacuum (scf done: -4399.158999) C 2.315443 0.120705 0.660790 C 1.856891 -0.260537 -0.617123 C 2.561221 -1.214398 -1.339085 C 3.687769 -1.835114 -0.788091 C 4.106324 -1.497074 0.494558 C 3.419662 -0.512012 1.214034 O 0.758502 0.322997 -1.062407 Sb 0.080941 1.860598 0.178030 O 1.658369 1.084195 1.280212 Cl 2.024557 -1.600536 -2.926402 Cl 4.533227 -3.024188 -1.691183 Cl 5.447855 -2.295128 1.208378 Cl 3.904356 -0.054256 2.795939 S -1.295279 -0.221271 1.684591 P -1.707030 -1.758437 0.505254 C -2.366919 -1.384204 -1.118516 C -3.762102 -1.259706 -1.405701 C -3.899681 -1.008323 -2.790560 C -2.601448 -0.976192 -3.365630 C -1.651306 -1.195690 -2.341827 Fe -2.764794 0.451571 -1.908969 C -3.083403 2.253941 -2.814300 C -3.888160 2.143556 -1.649418 C -3.030280 1.945072 -0.539076 C -1.685039 1.939751 -1.011038 C -1.725547 2.125361 -2.422715 C -0.299894 -2.862928 0.268446 C 0.680258 -2.903334 1.258215 C 1.738510 -3.789093 1.147225 C 1.828805 -4.630417 0.047346 C 0.859602 -4.586674 -0.943370 C -0.206685 -3.707773 -0.835732 C -3.018850 -2.755768 1.272903 C -3.902347 -2.166256 2.171627 C -4.942239 -2.909133 2.710386 C -5.101254 -4.241359 2.359459 C -4.216278 -4.833899 1.469170 C -3.178263 -4.095286 0.925219 C -0.577440 2.880023 1.941777 C -1.479888 3.925998 1.792865 C -1.905767 4.640766 2.904119 C -1.429454 4.309869 4.163968 C -0.524557 3.268160 4.310651 C -0.094405 2.551967 3.202443 C 1.255755 3.369582 -0.761726 C 2.635758 3.388631 -0.585474 C 3.400677 4.384338 -1.175839 C 2.793251 5.373025 -1.936093 C 1.416711 5.366464 -2.104061 C 0.651196 4.366591 -1.520424 H -0.868766 2.125616 -3.079513 H -3.442616 2.366607 -3.826257 H -4.967350 2.157581 -1.621082 H -3.331594 1.786310 0.484977 H -0.578635 -1.173978 -2.443046 H -2.370303 -0.764364 -4.398524 H -4.829710 -0.833139 -3.309467 H -4.560829 -1.337507 -0.684317 H -2.485030 -4.567911 0.239417 H -4.330686 -5.877727 1.200579 H -5.911195 -4.822246 2.785842 H -5.625438 -2.445106 3.412404 H -3.761625 -1.129150 2.453857 H -0.951843 -3.667215 -1.621149 H 0.942989 -5.224920 -1.814946 H 2.672754 -5.302791 -0.050291 H 2.509297 -3.803520 1.908615 H 0.618277 -2.223762 2.100314 H 3.118550 2.633355 0.022626 H 4.476012 4.387521 -1.037340 H 3.392990 6.151278 -2.394570 H 0.935383 6.139977 -2.692217 H -0.423490 4.371711 -1.667262 H -1.863913 4.191914 0.813112 H -2.609964 5.456441 2.783156 H -1.761741 4.866689 5.032965 H -0.147083 3.010590 5.293958 H 0.617488 1.743805 3.316259 78 6S (open) in vacuum (scf done: -4399.152405) C -2.491939 -3.725277 1.373060 C -2.493402 -2.359804 1.649923 C -2.363566 -1.926670 2.965285 C -2.229287 -2.854980 3.989292 C -2.223743 -4.213187 3.708674 C -2.356757 -4.649985 2.398517 Sb -2.606633 -1.015874 -0.017774 C -4.414200 -1.643982 -0.923907 C -5.263150 -2.500275 -0.232774 C -6.446034 -2.922103 -0.823538 C -6.773770 -2.493905 -2.100927 C -5.925444 -1.635959 -2.787585 C -4.746877 -1.201354 -2.200956 O -2.674992 0.694610 -1.260200 C -2.411545 1.799821 -0.597255 C -2.120255 3.016432 -1.202274 C -1.818222 4.138467 -0.421194 C -1.796325 4.038012 0.968697 C -2.075046 2.808863 1.579795 C -2.387536 1.706643 0.804216 Cl -2.114766 3.081528 -2.917155 O -2.617681 0.500987 1.330508 Cl -2.012875 2.615018 3.283835 Cl -1.421310 5.402914 1.935050 Cl -1.468729 5.633404 -1.184309 C -0.819795 -1.519131 -0.979231 C -0.239258 -0.819918 -2.080190 C 1.017311 -1.412971 -2.349456 C 1.223209 -2.466821 -1.419891 C 0.099825 -2.531102 -0.564068 Fe 0.961262 -0.689181 -0.429798 C 0.999848 1.261889 0.219514 C 2.240281 0.885002 -0.347056 C 2.747408 -0.226721 0.397624 C 1.800597 -0.525623 1.423152 C 0.731061 0.392891 1.311117 P 4.301765 -1.094969 0.176267 S 4.263021 -2.972283 0.686136 C 5.506488 -0.111712 1.113658 C 6.771895 -0.654328 1.327055 C 7.732202 0.072972 2.008929 C 7.434021 1.341577 2.490418 C 6.172422 1.879893 2.290409 C 5.208112 1.156887 1.601558 C 4.741646 -0.798680 -1.564427 C 5.146332 0.463365 -1.995248 C 5.420491 0.685593 -3.335526 C 5.301832 -0.351787 -4.250551 C 4.922467 -1.615275 -3.820760 C 4.646740 -1.839841 -2.480312 H 0.353016 2.048352 -0.138918 H 1.887921 -1.340861 2.124745 H -0.153290 0.410856 1.929766 H -0.678772 0.028416 -2.580076 H 1.723514 -1.087922 -3.098684 H 2.112563 -3.069137 -1.315374 H -0.018937 -3.198475 0.274921 H 2.702983 1.327146 -1.215258 H -5.012528 -2.838436 0.766339 H -7.111723 -3.583679 -0.281268 H -7.696857 -2.825778 -2.562586 H -6.185161 -1.295520 -3.783377 H -4.100076 -0.509620 -2.725288 H -2.594384 -4.083679 0.352422 H -2.353172 -5.710273 2.172586 H -2.115018 -4.933274 4.511701 H -2.126379 -2.511535 5.012488 H -2.367065 -0.867950 3.191035 H 5.261151 1.271339 -1.280716 H 5.735403 1.669103 -3.665064 H 5.519399 -0.177202 -5.298180 H 4.846908 -2.431679 -4.529979 H 4.372779 -2.827548 -2.125956 H 6.988427 -1.655502 0.970441 H 8.715173 -0.353669 2.172618 H 8.185499 1.907250 3.029576 H 5.932343 2.864622 2.674813 H 4.220651 1.579043 1.455081 78 6Se (closed) in vacuum (scf done: -6402.365369) C -0.087851 -3.111441 1.103742 C -1.028121 -2.777752 0.131632 C -1.184865 -3.588091 -0.991862 C -0.405971 -4.725103 -1.134702 C 0.524409 -5.058816 -0.161741 C 0.683025 -4.252211 0.956017 P -2.081925 -1.336413 0.396197 Se -1.218344 0.095289 1.734774 Sb 0.636476 1.807944 0.122480 C 0.291831 2.997635 1.873794 C -0.378459 4.206819 1.731129 C -0.594227 5.018049 2.836636 C -0.141482 4.621164 4.086205 C 0.530645 3.415696 4.227647 C 0.751635 2.602381 3.124689 C -3.631422 -1.946525 1.124027 C -4.435004 -1.074627 1.855104 C -5.649302 -1.509870 2.361274 C -6.063815 -2.817200 2.149870 C -5.260301 -3.690501 1.431744 C -4.047674 -3.258928 0.916707 C -2.569395 -0.744321 -1.223027 C -3.878383 -0.277493 -1.560375 C -3.885967 0.030123 -2.940754 C -2.593265 -0.241025 -3.462489 C -1.773232 -0.707173 -2.409944 Fe -2.475226 1.152526 -1.968689 C -3.176136 3.049190 -1.645926 C -2.380346 2.623922 -0.553590 C -1.074884 2.323840 -1.042512 C -1.080136 2.559699 -2.446712 C -2.374464 3.007752 -2.817341 C 2.125668 2.964326 -0.871530 C 3.458731 2.569159 -0.836737 C 4.429730 3.333922 -1.467193 C 4.077925 4.501739 -2.128392 C 2.751622 4.905969 -2.157388 C 1.779022 4.138100 -1.532222 O 0.931221 0.147302 -1.120070 C 1.809258 -0.714963 -0.642221 C 2.225727 -1.844956 -1.334336 C 3.120992 -2.748247 -0.750880 C 3.590367 -2.521933 0.538755 C 3.202438 -1.366802 1.227995 C 2.344069 -0.450051 0.636599 Cl 1.634703 -2.092026 -2.930425 Cl 3.622317 -4.137821 -1.624432 Cl 4.633802 -3.656501 1.294466 Cl 3.772845 -1.033802 2.812402 O 1.998647 0.683279 1.217500 H -0.248962 2.387038 -3.113694 H -2.703974 3.230637 -3.821154 H -4.222901 3.310254 -1.603099 H -2.703677 2.507273 0.469354 H -0.724329 -0.946414 -2.468644 H -2.269431 -0.068401 -4.477586 H -4.721187 0.437585 -3.489664 H -4.706341 -0.176915 -0.876029 H -3.421631 -3.949707 0.364866 H -5.574404 -4.715883 1.274585 H -7.010268 -3.158481 2.553479 H -6.268472 -0.827065 2.931584 H -4.095230 -0.061489 2.038843 H -1.900291 -3.324267 -1.761559 H -0.513918 -5.341566 -2.019185 H 1.147334 -5.936283 -0.286789 H 1.428759 -4.496735 1.703074 H 0.051430 -2.461785 1.960205 H 3.747885 1.668309 -0.309017 H 5.465790 3.015562 -1.438635 H 4.838772 5.098652 -2.618690 H 2.471170 5.820182 -2.668770 H 0.744659 4.463310 -1.571344 H -0.744701 4.526290 0.760833 H -1.117121 5.960819 2.719450 H -0.310744 5.253329 4.950671 H 0.889757 3.104585 5.202327 H 1.284600 1.665852 3.234971 78 6Se (open) in vacuum (scf done: -4010.442073) C -2.382984 -3.815445 1.269449 C -2.477909 -2.461716 1.585012 C -2.366296 -2.057102 2.911066 C -2.156872 -3.001687 3.907192 C -2.058076 -4.347750 3.588055 C -2.172777 -4.756338 2.267130 Sb -2.702242 -1.084269 -0.043210 C -4.472926 -1.809726 -0.949291 C -5.252239 -2.741652 -0.274166 C -6.410833 -3.227164 -0.864109 C -6.783424 -2.786629 -2.124900 C -6.004774 -1.853189 -2.795460 C -4.851369 -1.355111 -2.209280 O -2.901213 0.650980 -1.237383 C -2.703638 1.753090 -0.547137 C -2.500839 3.002165 -1.121413 C -2.264290 4.120479 -0.312907 C -2.218923 3.984453 1.073403 C -2.408272 2.723545 1.653256 C -2.656551 1.624145 0.850873 Cl -2.520150 3.113214 -2.833837 O -2.800134 0.392145 1.346075 Cl -2.312606 2.488731 3.350573 Cl -1.923239 5.344842 2.073027 Cl -2.023561 5.655167 -1.038149 C -0.896330 -1.436799 -1.036023 C -0.378809 -0.669501 -2.122858 C 0.910267 -1.169776 -2.424692 C 1.197925 -2.233851 -1.529279 C 0.093674 -2.396984 -0.661958 Fe 0.833014 -0.506068 -0.483854 C 0.744735 1.426123 0.215691 C 2.001774 1.149336 -0.371023 C 2.590504 0.056338 0.341422 C 1.676405 -0.332676 1.366483 C 0.546581 0.513747 1.286796 P 4.203683 -0.681536 0.086247 Se 4.331681 -2.721492 0.633076 C 5.343276 0.385235 1.010461 C 6.682839 0.008275 1.085602 C 7.590302 0.806752 1.758920 C 7.166396 1.980388 2.370605 C 5.833051 2.352620 2.306699 C 4.919783 1.558894 1.625694 C 4.592817 -0.336884 -1.657151 C 4.909463 0.958010 -2.064408 C 5.141858 1.227625 -3.403845 C 5.068698 0.206301 -4.341298 C 4.776656 -1.087876 -3.935193 C 4.543458 -1.360454 -2.595750 H 0.041813 2.174734 -0.117371 H 1.827472 -1.156801 2.046599 H -0.330364 0.455750 1.913537 H -0.880478 0.161726 -2.592084 H 1.582601 -0.777804 -3.173037 H 2.125151 -2.780865 -1.454026 H 0.031976 -3.094530 0.158435 H 2.425567 1.644983 -1.230072 H -4.966336 -3.089666 0.711986 H -7.022603 -3.948081 -0.334121 H -7.687412 -3.168107 -2.586021 H -6.299962 -1.503460 -3.778060 H -4.260310 -0.605866 -2.720195 H -2.469933 -4.151764 0.239899 H -2.096352 -5.806990 2.011144 H -1.890606 -5.080298 4.369399 H -2.068376 -2.680388 4.938886 H -2.442315 -1.007988 3.166843 H 4.987349 1.754838 -1.332634 H 5.388568 2.236228 -3.715077 H 5.253788 0.418108 -5.388294 H 4.737338 -1.891045 -4.662183 H 4.340311 -2.371952 -2.261093 H 7.002294 -0.921809 0.627865 H 8.631275 0.509681 1.814291 H 7.877773 2.601509 2.903035 H 5.496841 3.262708 2.790151 H 3.877739 1.852884 1.580823 77 6 (closed) in chloroform (scf done: -4001.062948) Sb -0.731547 1.285564 0.213627 C -2.155655 1.138734 -1.377408 C -3.526107 0.740535 -1.318094 C -4.048249 0.750606 -2.638719 C -3.012598 1.159944 -3.518267 C -1.846527 1.399697 -2.746031 O 0.734221 0.774197 -1.202919 C 1.927237 0.587324 -0.670554 C 2.046397 0.701211 0.731266 C 3.278988 0.494361 1.333357 C 4.398715 0.147397 0.569709 C 4.277614 0.012058 -0.808499 C 3.039956 0.236456 -1.422596 O 0.950123 0.956751 1.421422 C -0.351705 3.385746 0.126475 C 0.611703 3.958634 0.952586 C 0.838123 5.327482 0.915513 C 0.100877 6.134024 0.059332 C -0.865543 5.569057 -0.760053 C -1.090522 4.198859 -0.727254 C -1.943483 1.151906 1.970893 C -1.535630 0.430054 3.084167 C -2.355119 0.358975 4.201407 C -3.584524 1.003748 4.205777 C -3.989796 1.733004 3.096650 C -3.166820 1.812148 1.980275 Fe -2.444901 -0.520759 -2.491134 C -2.885937 -2.373370 -3.266393 C -2.722749 -2.446583 -1.861209 C -1.410936 -1.978724 -1.542476 C -0.771815 -1.615113 -2.770877 C -1.682110 -1.871472 -3.826738 P -0.778912 -1.634599 0.108320 C -1.910041 -2.546361 1.201675 C -1.571182 -3.781204 1.751097 C -2.466568 -4.447766 2.574728 C -3.708095 -3.893139 2.851852 C -4.052547 -2.663994 2.306427 C -3.155603 -1.990832 1.493569 Cl 3.364044 0.605700 3.046605 Cl 5.904513 -0.141508 1.343941 Cl 5.633074 -0.443567 -1.759820 Cl 2.839535 0.051799 -3.120781 C 0.802975 -2.507834 0.242072 C 1.554913 -2.319782 1.402187 C 2.782951 -2.941646 1.548248 C 3.279871 -3.746737 0.531691 C 2.536948 -3.938255 -0.623795 C 1.299788 -3.326804 -0.768715 H -0.874054 1.675504 -3.123428 H -3.084267 1.232851 -4.592959 H -5.049085 0.463641 -2.923721 H -4.074149 0.459709 -0.432164 H 0.208466 -1.173022 -2.860280 H -1.502042 -1.673743 -4.872477 H -3.782138 -2.630006 -3.810327 H -3.465004 -2.769462 -1.148263 H -0.605811 -4.224151 1.537426 H -2.191628 -5.406633 2.999011 H -4.404829 -4.415811 3.497143 H -5.015966 -2.218607 2.525728 H -3.423052 -1.019976 1.096260 H 0.725197 -3.485561 -1.672651 H 2.920858 -4.564877 -1.420496 H 4.250678 -4.216779 0.638028 H 3.364604 -2.774959 2.447443 H 1.190176 -1.664376 2.185936 H 1.185972 3.336396 1.628586 H 1.593643 5.764561 1.558884 H 0.279474 7.203106 0.031689 H -1.445789 6.194096 -1.429748 H -1.845281 3.770788 -1.377691 H -3.489994 2.395774 1.123671 H -4.944984 2.245948 3.099639 H -4.226503 0.941093 5.077101 H -2.034607 -0.207530 5.068351 H -0.577624 -0.075852 3.082290 77 6 (open) in chloroform (scf done: -4001.048701) P 4.369661 -1.579369 0.320188 C 2.894146 -0.536997 0.467206 C 1.905835 -0.715499 1.485085 C 0.906908 0.274081 1.316508 C 1.256723 1.065625 0.189491 H 0.676108 1.879014 -0.219335 H 1.911954 -1.491800 2.235704 Fe 1.071448 -0.901806 -0.362629 C 1.094439 -1.701661 -2.252183 C -0.114783 -1.002259 -2.024542 C -0.762040 -1.609512 -0.906605 C 0.066734 -2.675204 -0.438919 C 1.203189 -2.731659 -1.279623 C 2.477258 0.571487 -0.331079 H 0.019261 0.385466 1.920449 Sb -2.522895 -0.963932 0.012106 C -4.356797 -1.491922 -0.896693 C -5.320015 -2.156973 -0.147392 C -6.524590 -2.513810 -0.738139 C -6.758060 -2.214011 -2.072210 C -5.793103 -1.549113 -2.817866 C -4.592222 -1.178081 -2.232162 C 4.862900 -1.273779 -1.419174 C 5.417720 -0.070813 -1.856304 C 5.735002 0.114186 -3.193155 C 5.506877 -0.902858 -4.111922 C 4.972595 -2.110081 -3.685620 C 4.660289 -2.294607 -2.345676 C 5.609210 -0.571330 1.216207 C 6.923311 -1.043876 1.243382 C 7.911292 -0.349987 1.922199 C 7.597780 0.820277 2.603563 C 6.293101 1.289700 2.595453 C 5.304470 0.600938 1.903507 C -2.515394 -2.242882 1.730005 C -2.272920 -1.781938 3.019916 C -2.209054 -2.681620 4.076009 C -2.384929 -4.039578 3.851151 C -2.628339 -4.503185 2.565852 C -2.693910 -3.606711 1.508337 O -2.464225 0.716519 -1.296807 C -2.136926 1.822209 -0.671249 C -2.127707 1.776446 0.735125 C -1.757200 2.885722 1.474031 C -1.403670 4.075737 0.825039 C -1.412255 4.130364 -0.566054 C -1.773782 3.001760 -1.311422 O -2.439087 0.610372 1.300073 Cl -1.722887 2.750048 3.185909 Cl -0.955665 5.450371 1.749762 Cl -0.974557 5.579153 -1.376488 Cl -1.760739 3.014724 -3.028870 H -0.478553 -0.143978 -2.566020 H 1.832691 -1.463205 -3.002909 H 2.031347 -3.413171 -1.163472 H -0.126267 -3.304673 0.415781 H 2.985631 0.937348 -1.209450 H -5.142263 -2.397476 0.894710 H -7.279712 -3.025094 -0.152517 H -7.697530 -2.496423 -2.533419 H -5.977669 -1.311716 -3.859167 H -3.852084 -0.639101 -2.809787 H -2.886394 -3.987075 0.509280 H -2.767895 -5.562644 2.383872 H -2.332981 -4.737980 4.678618 H -2.019972 -2.316967 5.079343 H -2.135749 -0.724217 3.203800 H 5.606305 0.724989 -1.143749 H 6.162909 1.055430 -3.519826 H 5.756007 -0.756939 -5.156903 H 4.805647 -2.913308 -4.394461 H 4.259968 -3.246695 -2.013830 H 7.176060 -1.962167 0.721544 H 8.928310 -0.726079 1.925926 H 8.368803 1.360911 3.140664 H 6.039886 2.201543 3.125022 H 4.290660 0.984393 1.896376 78 6O (closed) in chloroform (scf done: -4076.301704) C 2.899373 0.463259 -1.375629 C 1.770573 0.895535 -0.691432 C 1.893117 1.305537 0.656130 C 3.133740 1.258488 1.276969 C 4.266151 0.821669 0.580423 C 4.148978 0.424490 -0.746075 O 0.567373 0.927213 -1.228618 Sb -0.929712 1.446766 0.138419 C -2.068690 1.479869 1.944015 C -3.351018 2.014232 1.911453 C -4.124271 2.046867 3.065436 C -3.612183 1.550631 4.255540 C -2.326272 1.026539 4.291692 C -1.554606 0.990600 3.138552 O 0.799956 1.705441 1.272235 Cl 3.225363 1.723064 2.930076 Cl 5.786866 0.752075 1.377754 Cl 5.525696 -0.130447 -1.610587 Cl 2.719998 -0.024301 -3.016285 O -0.527032 -0.685573 0.815934 P -0.372563 -2.088482 0.276521 C 1.358201 -2.548462 0.221937 C 1.891050 -3.354765 -0.780400 C 3.242330 -3.667645 -0.767909 C 4.059026 -3.179776 0.241750 C 3.528102 -2.381121 1.246762 C 2.180888 -2.064689 1.239672 C -2.369785 0.668686 -1.218781 C -2.377093 0.854284 -2.630816 C -3.550807 0.251981 -3.153500 C -4.275691 -0.310737 -2.069893 C -3.550471 -0.057127 -0.877513 Fe -2.403754 -1.130978 -2.177230 C -2.282255 -3.081496 -1.596276 C -1.059906 -2.382830 -1.333745 C -0.563665 -1.887122 -2.582132 C -1.469049 -2.285766 -3.592090 C -2.526971 -3.015877 -2.986979 C -0.987614 3.504164 -0.445401 C 0.018671 4.379073 -0.045807 C -0.036581 5.719083 -0.403679 C -1.100808 6.197608 -1.155737 C -2.110750 5.332299 -1.550501 C -2.052580 3.989924 -1.198500 C -1.229684 -3.205354 1.391877 C -1.029543 -4.582867 1.329629 C -1.726515 -5.419080 2.185893 C -2.620812 -4.883195 3.105323 C -2.816199 -3.511116 3.171695 C -2.121121 -2.668385 2.316227 H -1.597495 1.332436 -3.204326 H -3.820712 0.192137 -4.197139 H -5.193994 -0.873545 -2.144860 H -3.827659 -0.379594 0.114946 H 0.315925 -1.275982 -2.708610 H -1.393522 -2.031113 -4.638291 H -3.391451 -3.417009 -3.493539 H -2.909450 -3.550837 -0.854376 H -0.326373 -5.002203 0.617697 H -1.569449 -6.490360 2.140505 H -3.162715 -5.540090 3.776135 H -3.508203 -3.092652 3.893361 H -2.255629 -1.594005 2.367663 H 1.258031 -3.722928 -1.579061 H 3.659485 -4.282876 -1.556325 H 5.117665 -3.411938 0.240595 H 4.170038 -1.988317 2.026295 H 1.766760 -1.422520 2.008414 H 0.846114 4.016490 0.552379 H 0.754630 6.391717 -0.091521 H -1.142962 7.244955 -1.433083 H -2.945531 5.699918 -2.136991 H -2.844794 3.324772 -1.525326 H -3.763784 2.408858 0.987901 H -5.125353 2.462102 3.032795 H -4.213460 1.576268 5.157453 H -1.921185 0.644096 5.222104 H -0.552185 0.582079 3.164235 78 6O (open) in chloroform (scf done: -4076.281660) C 2.028128 3.044078 1.102804 C 2.323984 1.809009 0.537197 C 2.290123 1.671709 -0.862746 C 1.963675 2.747524 -1.668909 C 1.678637 3.993469 -1.095482 C 1.710413 4.138104 0.288948 O 2.606075 0.731510 1.230122 Sb 2.554780 -1.032465 0.035827 O 2.532156 0.456601 -1.352599 Cl 1.895555 2.501726 -3.367275 Cl 1.284825 5.325493 -2.103341 Cl 1.354973 5.656144 1.007377 Cl 2.040244 3.168704 2.815745 C 0.770544 -1.511050 1.012130 C 0.184216 -0.798369 2.101031 C -1.063407 -1.402638 2.386712 C -1.258418 -2.478320 1.478622 C -0.135174 -2.545069 0.621746 Fe -1.024247 -0.718322 0.453304 C -2.326654 0.838287 0.341160 C -2.828818 -0.303520 -0.358824 C -1.890959 -0.621064 -1.389493 C -0.831201 0.313727 -1.320025 C -1.098361 1.212820 -0.252406 P -4.331774 -1.220175 -0.038125 C -5.556959 -0.516452 -1.162894 C -6.685614 -1.280885 -1.454625 C -7.669349 -0.776684 -2.290263 C -7.532091 0.492350 -2.838684 C -6.407344 1.254662 -2.556356 C -5.419489 0.751788 -1.721698 C -4.840693 -0.720016 1.622897 C -5.342689 0.549858 1.900490 C -5.676744 0.896470 3.200389 C -5.519931 -0.025484 4.227643 C -5.037188 -1.297507 3.953048 C -4.699264 -1.645181 2.653277 C 4.366580 -1.602555 0.964037 C 5.267974 -2.395242 0.263416 C 6.456653 -2.781959 0.867346 C 6.735760 -2.383966 2.166466 C 5.832571 -1.591729 2.863380 C 4.648235 -1.191179 2.263603 C 2.452239 -2.418008 -1.593669 C 2.246685 -2.026530 -2.912610 C 2.118913 -2.987158 -3.907429 C 2.193684 -4.336429 -3.592434 C 2.399599 -4.730747 -2.277847 C 2.529091 -3.773586 -1.281277 H -0.459353 2.019546 0.073223 H -1.966663 -1.453993 -2.071582 H 0.045529 0.320044 -1.949699 H 0.612294 0.064498 2.585168 H -1.769869 -1.070333 3.132432 H -2.142492 -3.091260 1.390859 H -0.003739 -3.230879 -0.200590 H -2.785991 1.302432 1.199936 H 5.054769 -2.712492 -0.751106 H 7.163723 -3.393599 0.319161 H 7.662713 -2.689422 2.638199 H 6.052796 -1.277888 3.877152 H 3.957119 -0.554665 2.801124 H 2.689332 -4.100421 -0.257894 H 2.458713 -5.783229 -2.025361 H 2.091009 -5.082353 -4.372277 H 1.958302 -2.676887 -4.933736 H 2.186441 -0.976056 -3.166143 H -5.482064 1.268345 1.099707 H -6.066062 1.885660 3.411937 H -5.784023 0.246446 5.243293 H -4.926138 -2.021803 4.751861 H -4.332874 -2.639382 2.425287 H -6.780970 -2.274959 -1.032004 H -8.543924 -1.375477 -2.517318 H -8.301685 0.885181 -3.493466 H -6.294497 2.240841 -2.991791 H -4.535075 1.344592 -1.515300 O -4.199903 -2.695368 -0.174631 78 6S (closed) in chloroform (scf done: -4399.170519) C 2.250449 0.639267 0.663772 C 1.893930 0.171147 -0.619881 C 2.785009 -0.625735 -1.326734 C 4.005454 -1.008569 -0.759144 C 4.329799 -0.593594 0.527289 C 3.449531 0.234527 1.233473 O 0.713667 0.528168 -1.086217 Sb -0.324243 1.843424 0.174096 O 1.412145 1.458877 1.266012 Cl 2.358400 -1.109999 -2.921139 Cl 5.088190 -2.000312 -1.649747 Cl 5.799458 -1.099876 1.259389 Cl 3.815489 0.784644 2.820163 S -1.110842 -0.504796 1.651699 P -1.255639 -2.101563 0.475215 C -1.994049 -1.859602 -1.136879 C -3.380926 -2.052688 -1.429726 C -3.568976 -1.816009 -2.811218 C -2.311644 -1.479301 -3.379471 C -1.338201 -1.494076 -2.354348 Fe -2.795470 -0.151599 -1.896848 C -3.550332 1.541245 -2.759760 C -4.279446 1.225804 -1.582668 C -3.373402 1.213395 -0.493361 C -2.074678 1.529770 -0.991740 C -2.191174 1.727702 -2.397977 C 0.332488 -2.916432 0.212302 C 1.323144 -2.772836 1.181756 C 2.525101 -3.447002 1.046795 C 2.746547 -4.260150 -0.056346 C 1.764713 -4.399948 -1.026256 C 0.556716 -3.732414 -0.895097 C -2.340912 -3.312379 1.279921 C -3.385815 -2.869779 2.087333 C -4.260904 -3.785151 2.651866 C -4.094002 -5.143085 2.419025 C -3.048884 -5.586772 1.620386 C -2.173850 -4.676045 1.049063 C -1.177124 2.688288 1.949133 C -2.284710 3.516117 1.806120 C -2.855151 4.115062 2.921749 C -2.319625 3.885961 4.181107 C -1.211734 3.061552 4.322993 C -0.637227 2.463031 3.209716 C 0.468069 3.581266 -0.773284 C 1.823961 3.880327 -0.679968 C 2.330076 5.025183 -1.279922 C 1.484683 5.883926 -1.968667 C 0.130305 5.596129 -2.056501 C -0.375167 4.447231 -1.462757 H -1.377536 1.944242 -3.073546 H -3.949111 1.582837 -3.762257 H -5.330870 0.985375 -1.533766 H -3.608394 0.972558 0.532011 H -0.297228 -1.234011 -2.450484 H -2.134413 -1.202703 -4.407719 H -4.514119 -1.846544 -3.331516 H -4.143950 -2.320189 -0.715172 H -1.356755 -5.032052 0.432980 H -2.909673 -6.646978 1.444050 H -4.775244 -5.857835 2.866232 H -5.071253 -3.435215 3.280720 H -3.503439 -1.809705 2.279816 H -0.202830 -3.840064 -1.660010 H 1.941926 -5.021978 -1.895573 H 3.694509 -4.772944 -0.168157 H 3.298176 -3.321920 1.795660 H 1.153248 -2.119035 2.029169 H 2.491790 3.227381 -0.131181 H 3.388766 5.247114 -1.205646 H 1.881490 6.778784 -2.434748 H -0.535959 6.264779 -2.590111 H -1.434925 4.232633 -1.549321 H -2.719494 3.699153 0.828648 H -3.719061 4.759718 2.804432 H -2.764991 4.351648 5.053031 H -0.789172 2.883100 5.305499 H 0.230317 1.824695 3.322421 78 6S (open) in chloroform (scf done: -4399.165156) C -2.567513 -3.700913 1.451620 C -2.489869 -2.331461 1.696014 C -2.262481 -1.875540 2.990493 C -2.113021 -2.785859 4.028529 C -2.187794 -4.149126 3.781099 C -2.416172 -4.607677 2.491356 Sb -2.612951 -1.025283 0.003831 C -4.404762 -1.675027 -0.909216 C -5.305792 -2.435946 -0.173900 C -6.480283 -2.875060 -0.769667 C -6.745057 -2.561012 -2.094571 C -5.842173 -1.800129 -2.826008 C -4.672317 -1.347189 -2.235199 O -2.692430 0.679986 -1.271717 C -2.425376 1.792351 -0.629689 C -2.143279 3.002925 -1.252399 C -1.840927 4.137913 -0.490515 C -1.809907 4.058839 0.899260 C -2.080599 2.837739 1.530277 C -2.393112 1.721440 0.775159 Cl -2.153388 3.045947 -2.969325 O -2.621609 0.527502 1.321080 Cl -2.010946 2.672584 3.238233 Cl -1.434115 5.441416 1.843881 Cl -1.503228 5.624825 -1.279096 C -0.815338 -1.515436 -0.943135 C -0.228576 -0.836285 -2.052854 C 1.026185 -1.439001 -2.310185 C 1.223016 -2.480206 -1.364024 C 0.096341 -2.526799 -0.510833 Fe 0.968543 -0.686183 -0.402191 C 1.008824 1.275945 0.211639 C 2.250923 0.888133 -0.342973 C 2.751813 -0.211799 0.422934 C 1.800486 -0.491527 1.450621 C 0.733062 0.426435 1.317059 P 4.310046 -1.072599 0.217835 S 4.285175 -2.924703 0.843183 C 5.524554 -0.039731 1.080534 C 6.852656 -0.464386 1.100028 C 7.814979 0.297317 1.739768 C 7.457690 1.483796 2.370495 C 6.137188 1.905517 2.358568 C 5.169164 1.147428 1.712510 C 4.728945 -0.885617 -1.538714 C 5.120388 0.354972 -2.040359 C 5.380264 0.505478 -3.393447 C 5.260708 -0.581743 -4.249461 C 4.893003 -1.822845 -3.748816 C 4.630667 -1.975966 -2.395487 H 0.365547 2.056668 -0.165263 H 1.881553 -1.291280 2.170292 H -0.154249 0.452922 1.930878 H -0.661748 0.005168 -2.569254 H 1.734892 -1.129354 -3.063547 H 2.106735 -3.089482 -1.255214 H -0.033782 -3.184939 0.334084 H 2.718940 1.318617 -1.214057 H -5.103364 -2.687890 0.860961 H -7.187479 -3.461827 -0.195115 H -7.660747 -2.907669 -2.559763 H -6.051462 -1.551932 -3.860088 H -3.981636 -0.734868 -2.800816 H -2.746117 -4.078419 0.449002 H -2.475982 -5.671403 2.291651 H -2.067657 -4.855781 4.594293 H -1.935275 -2.425255 5.035358 H -2.203032 -0.813801 3.191887 H 5.234574 1.202478 -1.373158 H 5.683953 1.471813 -3.779006 H 5.466974 -0.462939 -5.307014 H 4.814698 -2.676426 -4.412173 H 4.362468 -2.945333 -1.990640 H 7.127091 -1.397351 0.619468 H 8.846366 -0.035681 1.750752 H 8.211899 2.077433 2.874377 H 5.854671 2.827581 2.853341 H 4.138803 1.482652 1.705138 78 6S (closed) in chloroform (-6402.37724113) C 3.225546 0.034006 0.995200 C 2.894874 -0.952465 0.069516 C 3.705819 -1.161619 -1.045659 C 4.840416 -0.386951 -1.226533 C 5.169518 0.593066 -0.300660 C 4.362709 0.802423 0.808890 P 1.461125 -2.005698 0.372153 Se 0.031640 -1.096796 1.697564 Sb -1.846636 0.560539 0.109088 C -3.003309 0.170575 1.875803 C -4.178889 -0.560397 1.744410 C -4.970480 -0.813740 2.856939 C -4.587267 -0.339744 4.103560 C -3.414371 0.390790 4.235094 C -2.622194 0.649410 3.124293 C 2.063296 -3.525049 1.156032 C 1.156493 -4.356938 1.811331 C 1.588188 -5.550839 2.365826 C 2.925294 -5.915563 2.279326 C 3.830836 -5.084446 1.636081 C 3.403915 -3.891609 1.071412 C 0.866372 -2.525804 -1.232167 C 0.472379 -3.856985 -1.578539 C 0.145884 -3.866118 -2.954511 C 0.333696 -2.554449 -3.465472 C 0.767631 -1.720781 -2.410206 Fe -1.039612 -2.531909 -1.945364 C -2.875589 -3.352763 -1.552567 C -2.471565 -2.505517 -0.491619 C -2.272758 -1.194622 -1.019043 C -2.551725 -1.248493 -2.414954 C -2.922508 -2.578323 -2.741924 C -3.101648 1.962313 -0.895281 C -2.760238 3.310092 -0.942495 C -3.592151 4.220069 -1.580266 C -4.773718 3.790993 -2.169071 C -5.122818 2.449072 -2.119078 C -4.287879 1.538157 -1.485649 O -0.219588 0.992967 -1.153123 C 0.615282 1.881557 -0.653590 C 1.750770 2.324524 -1.320807 C 2.622402 3.239488 -0.719905 C 2.360830 3.701744 0.564664 C 1.203376 3.283387 1.231562 C 0.314953 2.406540 0.623655 Cl 2.043774 1.739761 -2.911937 Cl 4.015524 3.777340 -1.568210 Cl 3.450902 4.781240 1.339003 Cl 0.827770 3.848228 2.811128 O -0.817792 2.033229 1.182160 H -2.458865 -0.426070 -3.108090 H -3.150654 -2.945897 -3.731202 H -3.063568 -4.413398 -1.478871 H -2.305995 -2.798428 0.533773 H 0.951725 -0.660749 -2.460926 H 0.126916 -2.231095 -4.474339 H -0.222502 -4.717093 -3.506839 H 0.426254 -4.697411 -0.903801 H 4.118622 -3.246615 0.574992 H 4.876845 -5.361168 1.575308 H 3.262866 -6.846090 2.720934 H 0.879197 -6.193698 2.874245 H 0.117176 -4.060401 1.896342 H 3.449062 -1.919702 -1.775949 H 5.462494 -0.542796 -2.099903 H 6.049718 1.206522 -0.452232 H 4.607561 1.580182 1.522501 H 2.578845 0.209892 1.846958 H -1.847451 3.660292 -0.475321 H -3.316016 5.268018 -1.614874 H -5.423083 4.503317 -2.665474 H -6.045367 2.108071 -2.575586 H -4.571264 0.491051 -1.464683 H -4.487501 -0.947121 0.778724 H -5.886354 -1.383802 2.747435 H -5.203499 -0.539032 4.973033 H -3.112790 0.764795 5.207168 H -1.711368 1.225945 3.229588 78 6Se (open) in chloroform (scf done: -6402.371500) C -2.458035 -3.811956 1.321489 C -2.459178 -2.449714 1.613053 C -2.219408 -2.024677 2.915825 C -1.978717 -2.958627 3.914929 C -1.974793 -4.314584 3.620330 C -2.215860 -4.742394 2.322386 Sb -2.708508 -1.097384 -0.027733 C -4.465669 -1.840497 -0.936349 C -5.300456 -2.684131 -0.213233 C -6.452624 -3.182690 -0.805762 C -6.760649 -2.844674 -2.115345 C -5.923957 -2.000877 -2.834457 C -4.777339 -1.488793 -2.246437 O -2.929595 0.643812 -1.237213 C -2.725006 1.747532 -0.558327 C -2.531900 2.995649 -1.139497 C -2.292819 4.119948 -0.340150 C -2.236440 3.993291 1.045349 C -2.416191 2.734974 1.634254 C -2.665001 1.628241 0.842281 Cl -2.570386 3.099408 -2.853404 O -2.804143 0.402603 1.346332 Cl -2.311286 2.513469 3.334062 Cl -1.939781 5.363088 2.035578 Cl -2.063766 5.653059 -1.077645 C -0.898556 -1.422760 -1.021232 C -0.379561 -0.658523 -2.109112 C 0.907425 -1.163601 -2.412861 C 1.190774 -2.229201 -1.517267 C 0.086323 -2.388163 -0.648769 Fe 0.835317 -0.499161 -0.472340 C 0.749137 1.433869 0.224159 C 2.005828 1.157522 -0.362781 C 2.593442 0.064151 0.349655 C 1.680192 -0.324470 1.376474 C 0.550580 0.522106 1.296032 P 4.208618 -0.663076 0.085450 Se 4.341830 -2.685976 0.683868 C 5.357838 0.416851 0.977679 C 6.721349 0.133987 0.904277 C 7.631678 0.936870 1.568681 C 7.187288 2.021385 2.316972 C 5.831869 2.300736 2.396916 C 4.914543 1.502112 1.726282 C 4.582320 -0.370760 -1.667289 C 4.885921 0.917087 -2.107634 C 5.106536 1.154552 -3.455202 C 5.034225 0.109076 -4.366553 C 4.753017 -1.177087 -3.927361 C 4.530817 -1.418077 -2.579780 H 0.046941 2.181998 -0.111436 H 1.828731 -1.146126 2.059832 H -0.326436 0.460924 1.922153 H -0.877601 0.173290 -2.580688 H 1.579189 -0.774908 -3.163407 H 2.114390 -2.782906 -1.449246 H 0.016664 -3.089447 0.168100 H 2.429570 1.655417 -1.220426 H -5.063654 -2.954392 0.809646 H -7.108719 -3.834430 -0.240700 H -7.658742 -3.237525 -2.578105 H -6.167313 -1.734147 -3.856388 H -4.139322 -0.812902 -2.801500 H -2.645788 -4.164420 0.311572 H -2.214913 -5.800274 2.086130 H -1.783273 -5.039517 4.403176 H -1.791515 -2.622200 4.928381 H -2.221586 -0.968899 3.154200 H 4.961460 1.733801 -1.398027 H 5.342276 2.157002 -3.793066 H 5.209836 0.296313 -5.419715 H 4.711694 -1.997561 -4.634328 H 4.331635 -2.422781 -2.223664 H 7.064667 -0.721257 0.332019 H 8.690821 0.715232 1.507268 H 7.901467 2.646950 2.840121 H 5.482238 3.143305 2.982206 H 3.856432 1.726724 1.789106