282 CpArNi(TEMPO)] (3) Ni 9.933635 10.510061 23.092313 O 10.987032 10.756654 21.600241 N 10.787750 11.978904 22.233668 C 10.148117 8.733842 24.313356 C 9.183522 8.598770 23.227189 C 8.087765 9.493177 23.478000 C 8.448503 10.282941 24.615609 C 9.691678 9.760779 25.167138 C 11.373258 7.911595 24.485341 C 11.595451 7.236291 25.685909 H 10.976528 7.314130 26.376152 C 12.724658 6.450840 25.866339 H 12.849675 6.010130 26.675590 C 13.673333 6.308717 24.860534 C 13.447029 6.974155 23.662526 H 14.064360 6.889634 22.972282 C 12.318133 7.764066 23.471346 H 12.192622 8.198320 22.657488 C 14.894637 5.430529 25.061695 H 15.597755 5.723679 24.461795 H 15.216797 5.537782 25.969223 C 14.606953 3.971780 24.810372 H 14.298699 3.857543 23.908986 H 13.931551 3.669210 25.421533 H 15.408342 3.460508 24.940384 C 9.261863 7.607813 22.123874 C 9.548655 6.267773 22.395928 H 9.725826 6.002855 23.269161 C 9.571125 5.326575 21.373231 H 9.758675 4.438710 21.574904 C 9.318177 5.690798 20.052376 C 9.049516 7.023872 19.786977 H 8.883708 7.291038 18.910672 C 9.023782 7.966964 20.802251 H 8.843345 8.854813 20.594692 C 9.302350 4.662484 18.941384 H 9.602055 5.079465 18.117289 H 9.923975 3.950373 19.158924 C 7.936686 4.076400 18.729218 H 7.964220 3.458176 17.994443 H 7.313949 4.780005 18.531896 H 7.658463 3.617052 19.524904 C 6.781600 9.543052 22.781358 C 6.127336 8.353160 22.448393 H 6.567325 7.541736 22.562794 C 4.838026 8.363014 21.951121 H 4.428322 7.555909 21.741259 C 4.136934 9.550454 21.758150 C 4.796815 10.738095 22.056053 H 4.361101 11.548161 21.920410 C 6.093440 10.736422 22.551277 H 6.511576 11.546157 22.734267 C 2.704825 9.510350 21.259854 H 2.713211 9.212986 20.336203 H 2.222153 8.844430 21.774530 C 1.952403 10.783209 21.329211 H 2.390895 11.444346 20.789199 H 1.917859 11.086080 22.240322 H 1.059938 10.646322 21.004180 C 7.551683 11.241712 25.312763 C 6.272677 10.833458 25.695378 H 5.984272 9.974282 25.480397 C 5.424101 11.681497 26.386645 H 4.578425 11.383096 26.629523 C 5.816769 12.975757 26.725241 C 7.090275 13.378019 26.350815 H 7.377881 14.235902 26.568100 C 7.949000 12.529063 25.657756 H 8.798809 12.826526 25.421533 C 4.904244 13.894193 27.515297 H 5.168883 14.815840 27.369161 H 3.992813 13.789795 27.202806 C 4.967846 13.585559 28.983823 H 4.601130 12.712199 29.142756 H 4.459310 14.238695 29.470347 H 5.880135 13.606671 29.275840 C 10.251903 10.101500 26.503349 C 9.411888 10.094455 27.619716 H 8.493578 10.000819 27.499685 C 9.920434 10.223648 28.901926 H 9.337964 10.201576 29.626464 C 11.284736 10.386010 29.130727 C 12.110893 10.446978 28.021782 H 13.021698 10.589430 28.142069 C 11.610928 10.300791 26.735222 H 12.195077 10.336825 26.012731 C 11.846798 10.485730 30.536295 H 12.071399 11.413881 30.703929 H 11.143036 10.244588 31.159485 C 13.012672 9.681006 30.844947 H 13.687509 9.825133 30.176713 H 12.766469 8.752336 30.854928 H 13.354057 9.930288 31.707175 C 12.110363 12.502683 22.809767 C 12.903891 13.225055 21.722320 H 13.674192 13.652711 22.127713 H 13.231203 12.570106 21.086078 C 12.096600 14.272010 20.976284 H 12.644288 14.682911 20.290135 H 11.807982 14.964478 21.590260 C 10.884670 13.608619 20.340298 H 11.189627 12.948375 19.698937 H 10.378913 14.279338 19.855054 C 9.961510 12.926575 21.354548 C 12.938292 11.306824 23.278886 H 12.425377 10.786506 23.901308 H 13.737610 11.619337 23.706802 H 13.171479 10.762152 22.521845 C 11.814919 13.388874 24.014174 H 11.496008 14.242637 23.711920 H 12.616810 13.510263 24.528337 H 11.144595 12.970990 24.561608 C 8.924686 12.107053 20.591365 H 9.371677 11.476842 20.021409 H 8.382102 12.692737 20.057239 H 8.367926 11.635289 21.214043 C 9.220874 13.925571 22.243649 H 8.774954 13.454540 22.951808 H 8.573335 14.401771 21.718225 H 9.849203 14.548353 22.619099 Ni 7.223441 10.071943 15.090660 O 5.740560 11.001233 15.646540 N 5.600715 9.695244 16.102864 C 8.350481 11.099460 13.700448 C 8.216913 9.782592 13.160692 C 8.722125 8.888908 14.168544 C 9.391293 9.673824 15.211971 C 9.132745 11.029348 14.927889 C 7.908951 12.376408 13.078794 C 6.562154 12.683040 12.896828 H 5.909993 12.090654 13.193195 C 6.184677 13.867410 12.274918 H 5.281143 14.053434 12.161796 C 7.125170 14.778472 11.818082 C 8.467796 14.479895 12.032552 H 9.119493 15.079519 11.749749 C 8.851547 13.306360 12.660604 H 9.755727 13.139192 12.804181 C 6.702554 16.008348 11.046965 H 7.338349 16.723157 11.204618 H 5.833291 16.303629 11.360735 C 6.628122 15.716671 9.557964 H 6.323453 16.499370 9.093195 H 6.016169 14.993962 9.402870 H 7.499174 15.473391 9.236516 C 7.743724 9.453711 11.798632 C 8.070227 10.308352 10.738313 H 8.523777 11.100252 10.915417 C 7.733018 10.000619 9.430255 H 7.965330 10.590853 8.750249 C 7.057387 8.834830 9.111622 C 6.724388 7.980981 10.159400 H 6.265655 7.192528 9.976154 C 7.061582 8.279485 11.469506 H 6.829055 7.685079 12.146441 C 6.686762 8.521458 7.676622 H 5.764043 8.792354 7.549937 H 7.230116 9.088831 7.107178 C 6.806559 7.229587 7.210318 H 6.524698 7.193597 6.293320 H 6.258520 6.646470 7.739325 H 7.724870 6.951940 7.273532 C 8.749486 7.406000 14.093301 C 9.356132 6.752869 13.023769 H 9.692228 7.253567 12.315355 C 9.469720 5.364823 12.993825 H 9.888353 4.955785 12.271846 C 8.967130 4.581358 14.027783 C 8.337290 5.238894 15.085030 H 7.980263 4.737471 15.780648 C 8.231661 6.618176 15.122651 H 7.810117 7.026821 15.844630 C 9.078201 3.071966 14.046210 H 9.421115 2.806881 14.913045 H 8.184967 2.704491 13.966103 C 9.926873 2.445214 13.006878 H 9.572435 2.647557 12.138763 H 9.940285 1.494524 13.134331 H 10.821932 2.789446 13.072908 C 10.251308 9.146211 16.299162 C 11.020682 7.988920 16.123082 H 10.977381 7.531100 15.314855 C 11.846406 7.511238 17.134518 H 12.335900 6.733624 16.993756 C 11.953820 8.172530 18.349929 C 11.225410 9.348299 18.517052 H 11.305356 9.825834 19.312482 C 10.385215 9.820135 17.521484 H 9.899605 10.600273 17.666852 C 12.816590 7.620964 19.470391 H 12.548936 6.708061 19.655429 H 12.661217 8.142913 20.274779 C 14.308410 7.646024 19.143569 H 14.474864 7.103136 18.370660 H 14.804754 7.300949 19.890884 H 14.582395 8.548292 18.966977 C 9.602768 12.240149 15.639630 C 10.971101 12.504257 15.736372 H 11.583760 11.884638 15.412108 C 11.423879 13.678594 16.309399 H 12.337579 13.838406 16.359049 C 10.536022 14.625948 16.814093 C 9.174015 14.350132 16.741409 H 8.564597 14.959504 17.088450 C 8.709988 13.178626 16.157888 H 7.795071 13.018475 16.113357 C 11.048963 15.925414 17.385329 H 11.752548 15.734991 18.025154 H 10.328319 16.370338 17.858800 C 11.589589 16.856427 16.315541 H 10.898737 17.046157 15.678276 H 12.330353 16.436630 15.870223 H 11.882822 17.674854 16.722470 C 5.639532 9.650885 17.625647 C 5.464764 8.209212 18.076340 H 5.395385 8.189441 19.043756 H 6.253492 7.703817 17.825529 C 4.236612 7.532347 17.480791 H 3.432426 7.989472 17.771783 H 4.188927 6.611462 17.782021 C 4.336780 7.576986 15.960310 H 3.555284 7.145034 15.581022 H 5.117835 7.072743 15.683394 C 4.439956 8.991860 15.400847 C 6.996187 10.148411 18.084530 H 7.685467 9.613650 17.684767 H 7.054823 10.083310 19.041197 H 7.107846 11.065725 17.820410 C 4.565812 10.581748 18.226827 H 4.529580 11.396882 17.720597 H 4.790223 10.781259 19.138450 H 3.711123 10.146347 18.194068 C 4.765883 8.911652 13.926178 H 4.807673 9.797205 13.559175 H 4.082635 8.409873 13.474718 H 5.613220 8.476377 13.809986 C 3.123560 9.766624 15.553382 H 2.773831 9.633418 16.438388 H 2.489470 9.449648 14.907926 H 3.284492 10.702795 15.412108 O 8.558296 18.405558 7.747003 C 9.243302 19.047142 9.817477 H 8.395615 18.672313 10.068289 H 9.395736 19.853873 10.313981 H 9.940840 18.416089 10.011984 C 9.239934 19.352628 8.356116 H 8.827942 20.216892 8.197440 H 10.148363 19.380462 8.020848 C 8.628701 18.433614 6.367540 H 8.541649 19.357636 6.086017 H 9.517940 18.141342 6.111610 C 7.782989 17.741316 5.702122 H 7.883552 16.813199 5.924781 H 7.938303 17.861853 4.760299 H 6.893027 18.028176 5.917103 H 5.407362 14.180383 28.293068 H 4.768696 14.684785 26.969910 C 3.717143 13.529324 27.952681 H 3.143553 13.331956 27.205365 H 3.327702 14.243019 28.467101 H 3.798451 12.748014 28.502931 H 12.241643 7.448873 20.231271 H 13.170936 6.766834 19.179399 C 13.837310 8.366180 19.890884 H 14.369924 8.635075 19.138450 H 14.376369 7.855507 20.497439 H 13.501825 9.146911 20.338762 O 8.895086 18.150885 7.552496 C 8.310038 16.759952 5.195380 H 7.484912 16.333091 5.438514 H 8.950267 16.094075 4.934332 H 8.155486 17.359023 4.460861 C 8.849983 17.549376 6.390574 H 9.636451 16.997520 6.528776 H 9.189269 18.297168 5.873595 C 9.808789 18.488501 8.645317 H 9.983885 17.642283 9.085517 H 10.637850 18.729947 8.202558 C 9.695263 19.419857 9.707427 H 9.746840 20.311898 9.356803 H 10.408479 19.279415 10.334456 H 8.851376 19.298954 10.150186 156 CpArNi(IPr)] (4a) Ni 6.181369 10.538606 2.577651 N 3.559440 9.712551 1.664870 N 3.538789 9.688613 3.806374 C 4.359008 9.999591 2.748085 C 2.314423 9.240099 2.035853 H 1.622557 8.984976 1.469003 C 2.302798 9.224561 3.378327 H 1.597282 8.953479 3.921136 C 3.949821 9.880534 0.283046 C 3.988030 11.181980 -0.245973 C 4.347246 11.296838 -1.593001 H 4.396206 12.140951 -1.980180 C 4.631745 10.180803 -2.362045 H 4.887370 10.282642 -3.250532 C 4.539199 8.922822 -1.816452 H 4.711546 8.180758 -2.349645 C 4.190883 8.738671 -0.472839 C 3.599789 12.395025 0.588107 H 3.988371 12.275337 1.480390 C 4.111761 13.724398 0.037959 H 5.054718 13.659095 -0.131590 H 3.949031 14.419217 0.679461 H 3.653663 13.929967 -0.780684 C 2.081114 12.468937 0.754113 H 1.668894 12.554609 -0.108815 H 1.854233 13.228639 1.294393 H 1.765873 11.668500 1.180516 C 4.019496 7.334755 0.070856 H 3.851930 7.403838 1.033743 C 5.248318 6.449277 -0.127794 H 5.423351 6.351847 -1.066640 H 5.086163 5.585425 0.259385 H 6.007350 6.853695 0.298609 C 2.785919 6.685502 -0.574442 H 2.014940 7.233756 -0.415015 H 2.644991 5.816402 -0.192324 H 2.927489 6.599621 -1.520880 C 3.707719 10.020589 5.210847 C 3.163485 11.231745 5.641932 C 3.099041 11.443403 7.029956 H 2.731622 12.233342 7.355136 C 3.570268 10.503330 7.912370 H 3.493100 10.650104 8.827934 C 4.159843 9.338579 7.448767 H 4.508012 8.728802 8.058637 C 4.242040 9.065397 6.083265 C 2.658954 12.286676 4.673984 H 2.985383 12.046461 3.781954 C 3.202405 13.669384 5.002960 H 2.847301 13.961464 5.845644 H 2.943811 14.286930 4.314642 H 4.160454 13.631798 5.056102 C 1.129760 12.307884 4.613250 H 0.809138 11.452222 4.322234 H 0.844318 12.982964 3.994523 H 0.778311 12.502114 5.485036 C 4.898067 7.802587 5.572341 H 5.216073 7.983379 4.662597 C 6.107711 7.380951 6.406168 H 6.689529 8.134563 6.528901 H 6.581064 6.681513 5.951928 H 5.810148 7.063673 7.262769 C 3.905888 6.651276 5.490097 H 3.606267 6.423239 6.373270 H 4.331858 5.889894 5.091530 H 3.153730 6.914589 4.954879 C 8.163881 9.956546 1.819488 C 8.086273 9.509922 3.177525 C 7.867908 10.655144 4.010339 C 7.817971 11.816744 3.165758 C 7.993930 11.388598 1.809872 C 8.110950 8.058341 3.515358 C 7.131878 7.221787 2.988490 H 6.421949 7.594919 2.517929 C 7.185570 5.848108 3.145640 H 6.517017 5.318753 2.776048 C 8.228240 5.245470 3.849521 C 9.204384 6.070686 4.382082 H 9.906769 5.696714 4.862513 C 9.152931 7.455493 4.211268 H 9.828185 7.985479 4.570231 C 8.288016 3.743705 4.024890 H 9.043690 3.523438 4.593006 H 8.442593 3.332357 3.159431 C 7.028315 3.151356 4.632230 H 6.284489 3.313459 4.047665 H 6.860822 3.561234 5.483771 H 7.143067 2.204773 4.748637 C 7.764360 10.729476 5.486681 C 8.729018 10.165474 6.314054 H 9.430427 9.686304 5.935479 C 8.664222 10.302590 7.699801 H 9.311923 9.894182 8.228186 C 7.651797 11.036045 8.306508 C 6.701427 11.630914 7.475338 H 6.021868 12.138851 7.853660 C 6.749088 11.479939 6.098828 H 6.097508 11.882678 5.572341 C 7.579483 11.176730 9.809800 H 8.431914 11.511016 10.132449 H 6.904654 11.838582 10.028695 C 7.258608 9.909931 10.529750 H 6.400437 9.587614 10.245060 H 7.241119 10.074764 11.476188 H 7.929749 9.251648 10.332365 C 7.719599 13.225070 3.611520 C 8.613069 13.740357 4.551378 H 9.263340 13.184544 4.916920 C 8.550756 15.064900 4.949565 H 9.165499 15.383018 5.569810 C 7.587276 15.930431 4.441804 C 6.674342 15.404435 3.535223 H 5.999739 15.949959 3.201186 C 6.745770 14.086191 3.118942 H 6.130265 13.770383 2.497684 C 7.567361 17.397130 4.833411 H 7.777256 17.932155 4.052727 H 8.260935 17.554194 5.492628 C 6.234214 17.866432 5.405322 H 5.546491 17.753674 4.744841 H 6.298411 18.793067 5.644462 H 6.019695 17.348415 6.183476 C 8.306089 12.285836 0.665670 C 9.469910 13.049318 0.688318 H 10.009680 13.033359 1.446227 C 9.842720 13.832957 -0.390975 H 10.623085 14.337325 -0.340363 C 9.075186 13.879992 -1.548716 C 7.903371 13.164596 -1.560104 H 7.353119 13.205542 -2.309156 C 7.522395 12.379277 -0.475749 H 6.722432 11.905775 -0.516239 C 9.535697 14.693239 -2.754538 H 10.481898 14.528405 -2.893720 H 9.065876 14.370922 -3.540284 C 9.331277 16.111643 -2.650784 H 9.583786 16.533699 -3.475754 H 9.868627 16.462307 -1.935895 H 8.404641 16.290124 -2.471113 C 8.476106 9.064768 0.678449 C 7.748389 9.066237 -0.511557 H 7.076110 9.696803 -0.633911 C 8.009192 8.145482 -1.517084 H 7.518421 8.187058 -2.305360 C 8.981199 7.167403 -1.379167 C 9.733079 7.183361 -0.210038 H 10.407689 6.553426 -0.094897 C 9.498797 8.117345 0.787517 H 10.034648 8.113565 1.547451 C 9.166648 6.092523 -2.434420 H 8.709222 6.370745 -3.241675 H 8.740600 5.278857 -2.123158 C 10.613116 5.778606 -2.781109 H 10.639028 5.144471 -3.501060 H 11.053833 5.406944 -2.013078 H 11.060768 6.584923 -3.048086 254 CpArNi(IiPr2Me2)] (4b) Ni 1.950186 4.226492 17.611504 N 0.561609 1.665741 17.799560 N -0.838815 3.242088 17.373022 C 0.482722 3.004649 17.581137 C -1.579327 2.065770 17.467189 C -0.699215 1.075808 17.726845 C -3.067724 1.975902 17.322316 H -3.488721 2.362569 18.095156 H -3.327104 1.054761 17.242636 H -3.342081 2.453619 16.534989 C -0.985441 -0.360652 18.003218 H -0.397794 -0.910500 17.479447 H -1.897492 -0.555759 17.771979 H -0.846146 -0.541570 18.936532 C 1.878704 1.008526 17.901250 H 2.537158 1.721672 18.028292 C 1.992024 0.096962 19.105643 H 1.621257 0.535658 19.875419 H 2.915727 -0.105240 19.268068 H 1.510211 -0.716575 18.936532 C 2.234482 0.316901 16.602410 H 1.651330 -0.432783 16.468125 H 3.143086 0.010642 16.640857 H 2.134134 0.932966 15.874704 C -1.311908 4.606773 17.093027 H -0.525063 5.187483 17.161842 C -1.836720 4.773619 15.680797 H -1.187627 4.442529 15.055616 H -1.999214 5.704221 15.506950 H -2.655338 4.281713 15.582172 C -2.286549 5.091703 18.146976 H -3.113847 4.611621 18.061724 H -2.447303 6.030582 18.025506 H -1.916553 4.939165 19.020113 C 3.438299 5.139356 18.927338 C 4.014099 4.765106 17.657474 C 3.344912 5.508996 16.627763 C 2.367268 6.351385 17.245979 C 2.407985 6.099401 18.668239 C 3.873317 4.672282 20.262953 C 3.996458 5.573085 21.325260 H 3.757603 6.463365 21.198775 C 4.464897 5.166198 22.562529 H 4.527552 5.785811 23.252067 C 4.844364 3.850113 22.793489 C 4.711211 2.941978 21.747063 H 4.951841 2.052763 21.878562 C 4.227532 3.339996 20.509515 H 4.136991 2.710214 19.830843 C 5.355446 3.414965 24.150835 H 6.182444 2.921876 24.026579 H 5.564748 4.207218 24.670148 C 4.446416 2.599062 24.906123 H 4.284056 1.779613 24.433337 H 3.618320 3.069684 25.023971 H 4.829328 2.405138 25.765051 C 5.052217 2.808714 16.482333 H 4.298855 2.752783 15.938782 C 6.075592 1.891947 16.318794 H 6.004982 1.234496 15.665753 C 7.211761 1.943976 17.124509 C 8.340545 0.924689 17.036750 H 9.146866 1.389399 16.760656 H 8.499637 0.572314 17.925209 C 8.138168 -0.172640 16.154419 H 8.042389 0.152538 15.256209 H 7.343414 -0.645627 16.409618 H 8.891211 -0.763874 16.200667 C 7.300111 2.954985 18.056431 H 8.057594 3.014108 18.591067 C 6.291817 3.880857 18.215791 H 6.386501 4.560775 18.844594 C 5.126114 3.811564 17.442672 C 3.649884 5.472457 15.175693 C 4.929131 5.751756 14.696220 H 5.629594 5.850847 15.297999 C 5.176752 5.885375 13.336924 H 6.037319 6.087340 13.046900 C 4.159786 5.721840 12.404446 C 2.901775 5.366035 12.879182 H 2.214801 5.209950 12.272389 C 2.645137 5.237501 14.233742 H 1.793445 4.992376 14.520701 C 4.393356 6.002202 10.940674 H 3.898454 5.363670 10.405760 H 5.337276 5.898145 10.737295 C 3.948505 7.418798 10.586293 H 4.123095 7.585526 9.656322 H 4.434476 8.050235 11.121765 H 3.009720 7.511030 10.756797 C 1.512420 7.345367 16.554212 C 1.989778 8.077787 15.461817 H 2.871856 7.971010 15.192130 C 1.169480 8.960380 14.774786 H 1.513481 9.426627 14.047079 C -0.150524 9.164592 15.144211 C -0.613594 8.472258 16.253880 H -1.490609 8.598900 16.532203 C 0.195631 7.599006 16.956234 H -0.140749 7.171662 17.710686 C -1.006712 10.165669 14.398674 H -0.870707 11.038329 14.799303 H -0.687517 10.215332 13.484304 C -2.491988 9.883059 14.368864 H -2.933694 10.548788 13.838128 H -2.840891 9.904344 15.264567 H -2.644260 9.015128 13.985787 C 1.519770 6.738052 19.673990 C 0.618536 5.975833 20.429000 H 0.621492 5.049134 20.351827 C -0.273568 6.587524 21.287649 H -0.859386 6.060143 21.778266 C -0.321142 7.969828 21.439208 C 0.607485 8.719512 20.719581 H 0.619101 9.644201 20.817091 C 1.514299 8.111842 19.860932 H 2.129521 8.636739 19.401797 C -1.347811 8.619002 22.347448 H -2.219063 8.523222 21.931497 H -1.371937 8.118818 23.176845 C -1.159861 10.033232 22.678705 H -0.305046 10.152662 23.101622 H -1.855430 10.317025 23.277141 H -1.195533 10.558248 21.875776 Ni 9.407446 4.551670 10.393223 N 8.666292 7.157236 11.537160 N 9.113211 5.726215 13.079775 C 9.064383 5.873314 11.730230 C 8.477210 7.810195 12.752697 C 8.752393 6.912702 13.721673 C 7.962719 9.205506 12.898963 H 8.508215 9.802651 12.381043 H 7.994488 9.462101 13.824198 H 7.055031 9.245709 12.587208 C 8.676029 7.081795 15.206061 H 8.006894 6.492926 15.562670 H 8.444875 7.991112 15.412225 H 9.527652 6.871316 15.596102 C 8.693356 7.754264 10.186222 H 8.780618 7.007299 9.558812 C 7.403512 8.471194 9.820975 H 6.654326 7.924894 10.063080 H 7.386795 8.637921 8.876238 H 7.355443 9.306015 10.294319 C 9.934470 8.608360 10.005410 H 9.856592 9.402978 10.539488 H 10.024870 8.849583 9.079617 H 10.706399 8.110541 10.283175 C 9.608259 4.489827 13.691305 H 9.764573 3.861937 12.954962 C 10.963631 4.738145 14.334874 H 11.558919 5.127177 13.690469 H 11.327350 3.905689 14.643286 H 10.861401 5.337656 15.077904 C 8.587770 3.832376 14.598710 H 8.500878 4.345566 15.406653 H 8.877967 2.943160 14.816019 H 7.740779 3.793354 14.150161 C 8.343659 2.710687 9.848000 C 9.751915 2.441913 9.988972 C 10.444627 3.280991 9.043956 C 9.460632 4.023580 8.306220 C 8.159273 3.658316 8.794051 C 7.263619 2.083862 10.660123 C 7.005132 0.722487 10.598552 H 7.504049 0.186830 10.026862 C 6.011651 0.148518 11.379750 H 5.859926 -0.767421 11.322358 C 5.236461 0.917594 12.247036 C 4.132579 0.297982 13.087019 H 3.877143 0.931784 13.776836 H 3.358508 0.156086 12.520344 C 4.486000 -1.012192 13.749533 H 4.593897 -1.690928 13.080332 H 3.784385 -1.265240 14.353540 H 5.307379 -0.911682 14.236528 C 5.485765 2.276249 12.296348 H 4.976993 2.811907 12.860237 C 6.479584 2.858377 11.520722 H 6.625678 3.775617 11.575885 C 10.347760 1.406072 10.850407 C 9.889587 1.151486 12.145904 H 9.210886 1.677921 12.500842 C 10.430217 0.127115 12.910107 H 10.105994 -0.023649 13.768478 C 11.451262 -0.679919 12.412804 C 11.912980 -0.413863 11.136810 H 12.604262 -0.930602 10.790229 C 11.382256 0.590524 10.367313 H 11.712917 0.733130 9.511449 C 12.041746 -1.835189 13.175057 H 11.944197 -2.633354 12.631784 H 12.991525 -1.670826 13.278139 C 11.480130 -2.122528 14.513458 H 10.534949 -2.264424 14.439907 H 11.647900 -1.378757 15.097406 H 11.895493 -2.910051 14.871739 C 11.911788 3.339169 8.836677 C 12.781016 3.411417 9.923501 H 12.432678 3.455169 10.784657 C 14.154062 3.420877 9.741574 H 14.709996 3.448074 10.486554 C 14.721456 3.389069 8.469480 C 13.862829 3.338459 7.385164 H 14.214701 3.329827 6.524843 C 12.479021 3.299792 7.560126 H 11.924247 3.247054 6.814588 C 16.219718 3.466993 8.283932 H 16.434361 3.331010 7.346717 H 16.642004 2.757513 8.792658 C 16.780141 4.811458 8.737216 H 16.357854 5.517391 8.241027 H 17.726548 4.832743 8.580921 H 16.608363 4.930887 9.673038 C 9.745985 4.970500 7.203795 C 9.106387 4.843385 5.971819 H 8.525963 4.131540 5.825554 C 9.328735 5.769256 4.960218 H 8.879786 5.672294 4.151160 C 10.201678 6.835960 5.125429 C 10.868668 6.937652 6.339573 H 11.477497 7.629277 6.469123 C 10.644901 6.026680 7.360926 H 11.102269 6.121632 8.165805 C 10.378859 7.844486 4.006566 H 10.783034 7.389236 3.251278 H 9.500173 8.143650 3.727686 C 11.207447 9.055332 4.318321 H 11.265502 9.612274 3.538237 H 12.089027 8.781000 4.580206 H 10.797040 9.547239 5.034326 C 6.859792 4.139817 8.271395 C 5.782507 3.262190 8.122622 H 5.872249 2.377941 8.397044 C 4.583346 3.690598 7.573499 H 3.882282 3.086239 7.488804 C 4.405180 4.997106 7.147517 C 5.466946 5.882182 7.308549 H 5.370832 6.767259 7.040256 C 6.666847 5.461579 7.861851 H 7.359564 6.074333 7.962426 C 3.099246 5.446443 6.522336 H 3.278471 5.772804 5.627747 H 2.509465 4.680204 6.444049 C 2.405862 6.505933 7.287096 H 1.544981 6.670296 6.898169 H 2.928352 7.312376 7.260351 H 2.295578 6.224506 8.199237 H -1.879952 9.217330 21.800554 H -1.942394 7.918981 22.661432 C -0.913343 9.372233 23.513952 H -0.558091 8.767993 24.171451 H -1.659483 9.847585 23.884492 H -0.230063 9.997758 23.257639 235 [(CpArNi)2(?-S6)] (5) Ni 12.268005 7.293838 3.935633 Ni 12.526419 7.968883 6.936350 S 12.675051 6.148636 5.764232 S 12.816987 9.057339 5.083227 S 14.474543 5.162635 5.836065 S 15.001120 9.370400 4.897894 C 16.122665 7.440861 -0.696630 C 14.096485 6.287548 -0.057076 H 13.502003 5.587483 -0.203998 C 13.872248 1.982202 1.919530 C 15.197615 6.422970 -0.875019 H 15.324912 5.814136 -1.566875 C 13.856334 7.187379 0.995247 C 9.209887 8.236320 2.959700 C 12.622132 7.061074 1.799302 C 11.756979 9.503747 1.561883 C 11.678170 8.133957 2.079256 C 14.787723 8.213042 1.178845 H 14.662822 8.825845 1.866360 C 11.712468 12.078761 0.388463 C 14.035870 4.315113 2.543892 H 14.555235 5.023169 2.851625 C 12.086802 5.865024 2.340112 C 17.306356 7.593255 -1.614836 H 17.970602 8.148041 -1.180581 H 17.701305 6.720418 -1.762191 C 10.494098 7.545029 2.696023 C 12.687438 4.529348 2.236811 C 8.614515 9.016070 1.981163 H 9.059582 9.165741 1.178411 C 15.889246 8.331453 0.354608 H 16.492789 9.021802 0.503483 C 14.605738 3.070389 2.397622 H 15.499131 2.950559 2.621585 C 11.959756 3.446858 1.741575 H 11.063284 3.561269 1.521301 C 12.547237 2.208079 1.574253 H 12.043896 1.509943 1.221815 C 7.360253 9.577811 2.185378 H 6.976503 10.093103 1.512620 C 12.029283 9.690489 0.207687 H 12.238168 8.952667 -0.319017 C 8.494991 5.133855 2.801060 H 8.251680 5.790724 2.189718 C 11.456554 11.888575 1.729639 H 11.275923 12.632259 2.259164 C 9.770372 5.155656 3.357495 C 10.743267 6.173628 2.888084 C 11.995194 10.936607 -0.371102 H 12.162444 11.023570 -1.280410 C 11.457286 10.642941 2.319929 H 11.257657 10.558093 3.222727 C 8.511994 8.043053 4.148962 H 8.887491 7.522760 4.822154 C 7.583602 4.153474 3.141779 H 6.743338 4.156062 2.745286 C 12.676403 9.391040 8.540551 C 14.276840 7.825825 9.827906 C 13.048156 8.131658 9.054669 C 10.094829 4.169751 4.272229 H 10.941213 4.157727 4.657220 C 11.893708 5.850845 9.338312 C 11.292619 9.302479 8.041191 C 7.264933 8.616756 4.340373 H 6.822469 8.475390 5.145512 C 10.831397 7.988418 8.261465 C 13.914333 11.027023 9.929471 H 13.884505 10.420352 10.633913 C 7.893073 3.186327 4.045227 C 14.167980 7.292580 11.105061 H 13.329947 7.058734 11.434712 C 6.665846 9.385824 3.374640 C 13.410786 10.661334 8.672282 C 9.175121 3.207258 4.617723 H 9.407533 2.559236 5.243170 C 12.948993 4.950208 9.177718 H 13.674857 5.188180 8.646022 C 10.822804 5.434531 10.153217 H 10.090526 5.995420 10.267152 C 10.520163 10.449011 7.496909 C 9.237671 6.275955 7.337834 H 9.955255 5.750788 7.063957 C 11.942511 7.221651 8.829620 C 9.468477 7.484394 7.975652 C 10.375527 11.606619 8.242368 H 10.800797 11.675049 9.067039 C 13.498698 11.579572 7.656417 H 13.193046 11.357751 6.807875 C 14.490299 0.603721 1.838148 H 14.458999 0.202925 2.721414 H 13.944754 0.058127 1.250027 C 15.294331 7.101540 11.901302 H 15.196132 6.745147 12.754185 C 9.619493 12.650522 7.788799 H 9.534994 13.412816 8.316154 C 15.543151 8.145764 9.364354 H 15.648565 8.496468 8.509301 C 9.867492 10.384382 6.260988 H 9.944247 9.616710 5.742313 C 11.895506 3.319912 10.625232 C 12.938208 3.711460 9.794051 H 13.645477 3.126328 9.646478 C 9.118200 11.435959 5.807419 H 8.696312 11.368234 4.980578 C 8.361244 8.238787 8.366719 H 8.489845 9.060594 8.780574 C 14.455943 12.278534 10.130430 H 14.785499 12.496075 10.972462 C 16.959504 8.200040 -2.942773 H 17.751045 8.259223 -3.483149 H 16.596853 9.078444 -2.808221 H 16.310102 7.650690 -3.385491 C 10.843196 4.211729 10.781486 H 10.129513 3.975215 11.328373 C 11.693585 13.457881 -0.238720 H 10.864149 13.886701 0.023872 H 12.415579 13.969028 0.156253 C 8.970227 12.600380 6.549622 C 7.076735 7.783477 8.149050 H 6.355759 8.304693 8.422493 C 16.558368 7.435055 11.445563 C 16.662631 7.944599 10.180344 H 17.504834 8.164319 9.850476 C 14.525049 13.198468 9.145165 C 15.886214 0.553767 1.354196 H 15.946043 0.990733 0.501313 H 16.162510 -0.361186 1.265219 H 16.459190 1.001554 1.983550 C 7.936989 5.847954 7.107360 H 7.798349 5.049029 6.649451 C 6.839000 6.574193 7.537057 C 14.036049 12.832509 7.882117 H 14.073770 13.444509 7.183317 C 5.309402 9.997222 3.626381 H 5.038241 9.745669 4.522668 H 5.418838 10.960972 3.624211 C 8.158900 13.769784 6.048309 H 7.534742 13.456320 5.375552 H 7.642546 14.136980 6.784003 C 11.924491 1.998491 11.311011 H 11.008006 1.714777 11.452073 H 12.332790 1.358075 10.707699 C 17.794818 7.240874 12.326658 H 18.578743 7.548893 11.847047 H 17.910161 6.295912 12.511124 C 15.111226 14.557524 9.414268 H 15.032966 14.735974 10.364810 H 16.056996 14.524881 9.203760 C 14.538286 15.656360 8.708958 H 14.740575 15.576568 7.773608 H 14.903253 16.478143 9.045337 H 13.585250 15.653964 8.830488 C 17.685129 8.004470 13.656983 H 17.561506 8.940217 13.481198 H 18.489540 7.878422 14.166977 H 16.935359 7.672200 14.156126 C 12.608518 1.921051 12.561039 H 13.502463 2.250331 12.456870 H 12.635360 1.007339 12.854014 H 12.144902 2.452592 13.212095 C 8.943041 14.771681 5.503593 H 9.533859 15.117119 6.176350 H 8.379320 15.477269 5.178065 H 9.460983 14.415028 4.778750 C 11.808161 13.567215 -1.634150 H 12.669412 13.245646 -1.911934 H 11.712213 14.487550 -1.892403 H 11.121362 13.042787 -2.055166 C 4.348859 9.719717 2.842944 H 4.533668 10.078619 1.970529 H 3.538040 10.103396 3.181493 H 4.250094 8.766182 2.782179 C 6.868322 2.155329 4.431521 H 6.701734 2.249369 5.382062 H 6.041538 2.377575 3.975781 C 7.118753 0.923560 4.203651 H 7.138492 0.772541 3.255280 H 6.433289 0.379577 4.598625 H 7.969586 0.693444 4.581263 C 5.387685 6.326264 7.044425 H 4.790957 6.420257 7.806160 H 5.159773 7.020706 6.410730 C 5.121946 5.097976 6.447624 H 5.535191 5.068521 5.581719 H 4.173632 4.987037 6.352135 H 5.473488 4.392090 6.994511 S 15.966314 7.655726 4.464073 S 15.858697 6.571077 6.214546 C 17.382217 12.842787 5.405934 D 16.909908 12.106610 5.093427 C 18.276642 13.518572 4.585604 D 18.404539 13.233017 3.708848 C 18.800079 15.027722 6.341285 D 19.283631 15.756093 6.658132 C 18.976524 14.606718 5.058704 D 19.570183 15.053946 4.500966 C 17.905338 14.378975 7.176806 D 17.777204 14.676876 8.047051 C 17.213914 13.303355 6.712386 D 16.618904 12.866096 7.278805 H 12.608864 13.725314 -0.412335 H 11.327667 14.080358 0.407995 H 5.092998 10.434369 2.788689 H 4.717067 9.232691 3.680636 H 8.613269 14.566514 6.367327 H 8.258001 13.768927 5.082576 S 14.434077 9.972730 4.592982 S 14.855437 5.805297 5.804597 C 10.897524 13.593170 -1.540832 H 11.158329 12.898596 -2.150655 H 11.074064 14.448641 -1.937976 H 9.958942 13.516480 -1.352026 H 6.458519 1.887072 3.595999 H 7.384917 1.391696 4.731006 C 6.875179 13.969313 6.280519 H 6.594019 14.780940 5.852993 H 6.368708 13.231760 5.928949 H 6.726550 14.036627 7.226721 C 5.909699 2.241795 5.251851 H 6.256764 2.405719 6.132947 H 5.413787 1.420712 5.251851 H 5.333695 2.965746 4.995769 S 15.778575 7.029370 4.537860 S 15.871861 8.822734 5.535277 C 4.887858 10.745214 4.457563 H 3.957491 10.917037 4.294799 H 4.992210 10.352485 5.327807 H 5.374881 11.573167 4.420670 C 4.829576 6.330814 6.365157 H 5.443778 6.248118 5.631634 H 4.579405 7.252342 6.469326 H 4.046800 5.804153 6.187201 C 5.447741 5.870953 7.552249 H 5.546052 4.906891 7.543568 H 4.936258 6.130553 8.335686 197 [(CpArNi)2(?-Se2)] (6) Ni 4.754233 4.466824 6.218458 Se 6.461147 3.036559 6.653800 C 2.802265 1.878790 5.646580 C 2.972738 3.317524 5.950632 C 2.997903 4.383283 4.993255 C 2.953788 4.243203 3.521336 C 3.024849 6.282645 8.251762 C 3.572692 9.321895 5.129041 H 4.138379 9.998154 5.423975 C 3.033113 5.320055 7.123120 C 2.981198 3.894463 7.267401 C 2.811919 3.171649 8.541948 C 1.959186 7.165276 8.412157 H 1.289435 7.202907 7.767451 C 1.889571 7.991910 9.530930 H 1.163888 8.564585 9.631240 C 2.934060 6.991122 5.161770 C 3.030157 5.628215 5.720907 C 2.884518 7.977014 10.497927 C 3.753237 8.027439 5.608480 H 4.423999 7.852787 6.229701 C 2.568618 9.627185 4.222630 C 1.742782 1.188557 6.238945 H 1.193660 1.628921 6.846800 C 3.614700 1.192047 4.741543 H 4.331611 1.625834 4.337181 C 1.942277 7.285319 4.226628 H 1.400828 6.602344 3.899965 C 1.494807 -0.145870 5.935517 H 0.780939 -0.583218 6.339629 C 1.753064 8.584773 3.778794 H 1.071813 8.764104 3.171688 C 4.033724 6.276659 9.208765 H 4.761432 5.705668 9.107830 C 2.299707 -0.833137 5.037476 C 2.802207 4.026954 0.709289 C 3.801933 4.986569 2.700245 H 4.429084 5.558169 3.080498 C 2.032722 3.389979 2.916230 H 1.458910 2.884995 3.446510 C 3.350045 -0.148091 4.443987 H 3.891300 -0.591678 3.831260 C 3.964773 7.115786 10.316420 H 4.650059 7.101258 10.945386 C 2.356990 11.049640 3.756308 H 2.285924 11.057359 2.789437 H 3.132280 11.579425 4.001149 C 1.808218 3.587067 9.422626 H 1.330511 4.363796 9.237746 C 1.957004 3.282955 1.532129 H 1.335604 2.707605 1.149253 C 3.713655 4.878036 1.317893 H 4.279793 5.389716 0.786988 C 2.815184 8.861590 11.724130 H 3.654405 9.339594 11.816070 H 2.113131 9.518742 11.599960 C 3.532394 2.025858 8.860741 H 4.215821 1.735855 8.302104 C 2.035879 -2.292249 4.741918 H 2.812336 -2.667388 4.297207 H 1.919059 -2.766075 5.580123 C 1.109157 11.691040 4.350922 H 1.001812 12.575110 3.993654 H 1.198808 11.740188 5.305302 H 0.340096 11.160014 4.129816 C 0.823871 -2.522664 3.879978 H 0.966954 -2.129311 3.015540 H 0.056507 -2.118442 4.292210 H 0.674954 -3.465387 3.782541 C 2.764886 3.904165 -0.796357 H 3.339276 4.587488 -1.174237 H 3.133887 3.042653 -1.044321 C 1.512365 2.866614 10.560636 H 0.841765 3.165082 11.130266 C 1.405972 4.033077 -1.414081 H 1.480616 3.965136 -2.368461 H 1.027793 4.885696 -1.182981 H 0.837880 3.331843 -1.086794 C 3.227666 1.316292 10.013491 H 3.724401 0.557993 10.222106 C 2.547375 8.089515 12.995303 H 1.705977 7.631394 12.920352 H 2.515246 8.695977 13.738570 H 3.248356 7.448850 13.135212 C 2.199812 1.709593 10.865438 C 1.762173 0.901685 12.070904 H 0.817227 0.698479 11.980963 H 2.244495 0.060658 12.072153 C 1.973675 1.559389 13.346325 H 1.599272 2.442207 13.317594 H 2.916613 1.617340 13.522461 H 1.548002 1.053292 14.042123 Ni 8.209102 4.441373 6.273422 Se 6.502187 5.871638 5.838080 C 10.161069 7.029407 6.845301 C 9.990596 5.590673 6.541248 C 9.965431 4.524914 7.498626 C 10.009546 4.664995 8.970544 C 9.938485 2.625552 4.240119 C 9.390642 -0.413698 7.362839 H 8.824955 -1.089957 7.067906 C 9.930221 3.588142 5.368760 C 9.982136 5.013735 5.224479 C 10.151416 5.736548 3.949933 C 11.004148 1.742921 4.079723 H 11.673900 1.705290 4.724429 C 11.073763 0.916287 2.960950 H 11.799446 0.343613 2.860641 C 10.029274 1.917075 7.330111 C 9.933177 3.279982 6.770974 C 10.078816 0.931183 1.993954 C 9.210097 0.880758 6.883401 H 8.539335 1.055410 6.262180 C 10.394717 -0.718987 8.269250 C 11.220553 7.719640 6.252936 H 11.769674 7.279276 5.645081 C 9.348634 7.716150 7.750337 H 8.631723 7.282363 8.154700 C 11.021057 1.622878 8.265253 H 11.562506 2.305853 8.591915 C 11.468527 9.054067 6.556364 H 12.182395 9.491415 6.152251 C 11.210270 0.323424 8.713087 H 11.891521 0.144093 9.320192 C 8.929610 2.631539 3.283116 H 8.201902 3.202529 3.384050 C 10.663627 9.741334 7.454405 C 10.161127 4.881243 11.782592 C 9.161401 3.921628 9.791636 H 8.534250 3.350028 9.411383 C 10.930612 5.518218 9.575651 H 11.504424 6.023202 9.045371 C 9.613290 9.056288 8.047894 H 9.072035 9.499875 8.660621 C 8.998561 1.792412 2.175461 H 8.313275 1.806939 1.546495 C 10.606344 -2.141443 8.735572 H 10.677410 -2.149161 9.702444 H 9.831055 -2.671227 8.490731 C 11.155116 5.321130 3.069255 H 11.632823 4.544401 3.254135 C 11.006330 5.625242 10.959751 H 11.627730 6.200592 11.342628 C 9.249680 4.030161 11.173987 H 8.683541 3.518481 11.704892 C 10.148150 0.046607 0.767751 H 9.308929 -0.431397 0.675811 H 10.850203 -0.610545 0.891920 C 9.430941 6.882339 3.631140 H 8.747513 7.172342 4.189777 C 10.927455 11.200446 7.749963 H 10.150998 11.575585 8.194674 H 11.044275 11.674272 6.911758 C 11.854177 -2.782843 8.140959 H 11.961522 -3.666913 8.498226 H 11.764527 -2.831991 7.186579 H 12.623238 -2.251817 8.362065 C 12.139463 11.430861 8.611902 H 11.996380 11.037508 9.476341 H 12.906827 11.026640 8.199670 H 12.288380 12.373585 8.709339 C 10.198448 5.004032 13.288238 H 9.624058 4.320709 13.666117 H 9.829447 5.865544 13.536202 C 11.450969 6.041583 1.931245 H 12.121569 5.743115 1.361615 C 11.557362 4.875120 13.905961 H 11.482718 4.943061 14.860341 H 11.935541 4.022502 13.674862 H 12.125454 5.576355 13.578674 C 9.735668 7.591905 2.478389 H 9.238933 8.350205 2.269775 C 10.415959 0.818683 -0.503423 H 11.257357 1.276804 -0.428472 H 10.448088 0.212221 -1.246690 H 9.714978 1.459348 -0.643332 C 10.763522 7.198604 1.626443 C 11.201161 8.006512 0.420976 H 12.146108 8.209718 0.510918 H 10.718839 8.847539 0.419727 C 10.989659 7.348809 -0.854445 H 11.364062 6.465990 -0.825713 H 10.046721 7.290857 -1.030580 H 11.415332 7.854905 -1.550242 C -0.122851 11.583285 0.953130 H -0.362346 10.952798 1.593964 C -0.526418 12.881400 1.069305 H -1.051488 13.130855 1.795083 C -0.175633 13.835007 0.134912 H -0.457989 14.714892 0.237346 C 0.598780 13.473798 -0.953130 H 0.838274 14.104284 -1.593964 C 1.002346 12.175683 -1.069305 H 1.527416 11.926227 -1.795083 C 0.651562 11.222076 -0.134912 H 0.933917 10.342190 -0.237346 Se 6.445369 3.354126 7.168341 191 [CpArNi(H)]2 Ni 10.820018 11.218181 5.439282 C 11.312228 10.296279 8.469853 C 11.902367 10.792456 7.201284 C 12.398112 9.998663 6.111439 C 13.463836 10.522841 3.780858 C 12.414156 8.513443 6.069491 C 12.873269 10.898888 5.091176 C 12.057446 12.177718 6.854171 C 11.635230 13.340332 7.668871 C 11.273273 7.767070 6.365908 H 10.461646 8.213419 6.580418 C 12.668463 12.244859 5.552004 C 10.242274 9.450098 10.941983 C 13.578997 7.824877 5.758959 H 14.366253 8.311269 5.540672 C 14.710454 11.015856 3.401539 H 15.182606 11.596035 3.988012 C 13.735083 14.507914 5.442065 H 14.071828 14.371977 6.319985 C 13.530274 15.945112 3.493387 C 10.897799 15.591044 9.199862 C 15.274033 10.672176 2.178297 H 16.131501 11.013448 1.946293 C 13.612852 6.435852 5.761544 H 14.426988 5.989955 5.558565 C 12.989444 13.500355 4.827562 C 11.310513 6.379400 6.350998 H 10.520414 5.890599 6.546621 C 9.504320 10.242988 10.074401 H 8.619958 10.497098 10.313961 C 10.032154 10.672477 8.863883 H 9.512996 11.230224 8.298086 C 13.994399 15.710873 4.786608 H 14.495969 16.383181 5.230538 C 11.517224 9.069234 10.540398 H 12.040363 8.519013 11.111165 C 14.608450 9.839092 1.286661 C 12.045855 9.477346 9.317554 H 12.915606 9.193429 9.061494 C 12.041283 13.464979 8.995889 H 12.573723 12.785294 9.393497 C 12.519679 13.738358 3.534539 H 12.007378 13.072824 3.091405 C 10.833209 14.341267 7.131106 H 10.530942 14.266600 6.232511 C 12.794351 9.687047 2.891010 H 11.942378 9.337947 3.123214 C 10.467675 15.447128 7.885369 H 9.915185 16.116727 7.496905 C 13.361964 9.358721 1.664985 H 12.883309 8.791489 1.071554 C 11.672568 14.578216 9.742995 H 11.957690 14.645959 10.645963 C 12.482472 5.688876 6.053985 C 9.713782 9.049965 12.301406 H 9.986484 9.738381 12.958056 H 10.146024 8.199870 12.566412 C 12.792558 14.938306 2.887034 H 12.464865 15.071985 2.005934 C 13.775614 17.247276 2.751847 H 13.168097 17.936746 3.121226 H 13.535094 17.116307 1.801166 C 10.575409 16.827422 10.010585 H 10.728541 16.624044 10.968026 H 11.209382 17.543838 9.755321 C 15.169995 9.483367 -0.078130 H 14.924647 10.200536 -0.715695 H 14.737342 8.648477 -0.387668 C 15.199759 17.772808 2.819441 H 15.275882 18.579548 2.268356 H 15.816050 17.087705 2.485052 H 15.423747 17.989434 3.747459 C 8.206609 8.872329 12.389078 H 7.911836 8.243527 11.697638 H 7.766890 9.738381 12.252301 H 7.969104 8.522024 13.272167 C 9.172674 17.351148 9.852138 H 9.038801 17.649216 8.928295 H 9.034055 18.105350 10.463064 H 8.532967 16.639098 10.063467 C 16.675840 9.293236 -0.122861 H 17.118467 10.143331 0.079522 H 16.939255 8.990201 -1.015889 H 16.940428 8.622885 0.540747 C 12.524449 4.173549 6.043249 H 13.285909 3.894449 5.475067 H 12.720198 3.868857 6.964110 C 11.346500 3.471434 5.582421 H 11.139669 3.743910 4.663946 H 10.588154 3.688210 6.164917 H 11.511048 2.504972 5.608266 H 10.058513 11.997974 4.429357 Ni 8.743533 11.218181 4.500926 C 8.251323 10.296279 1.470356 C 7.661184 10.792456 2.738925 C 7.165439 9.998663 3.828770 C 6.099715 10.522841 6.159351 C 7.149395 8.513443 3.870717 C 6.690282 10.898888 4.849033 C 7.506105 12.177718 3.086037 C 7.928321 13.340332 2.271338 C 8.290278 7.767070 3.574300 H 9.101905 8.213419 3.359791 C 6.895088 12.244859 4.388205 C 9.321277 9.450098 -1.001774 C 5.984554 7.824877 4.181249 H 5.197298 8.311269 4.399536 C 4.853097 11.015856 6.538669 H 4.380945 11.596035 5.952197 C 5.828468 14.507914 4.498143 H 5.491723 14.371977 3.620224 C 6.033277 15.945112 6.446822 C 8.665752 15.591044 0.740347 C 4.289518 10.672176 7.761911 H 3.432050 11.013448 7.993916 C 5.950699 6.435852 4.178665 H 5.136563 5.989955 4.381644 C 6.574107 13.500355 5.112647 C 8.253038 6.379400 3.589211 H 9.043137 5.890599 3.393587 C 10.059231 10.242988 -0.134193 H 10.943593 10.497098 -0.373752 C 9.531397 10.672477 1.076326 H 10.050555 11.230224 1.642122 C 5.569152 15.710873 5.153601 H 5.067582 16.383181 4.709671 C 8.046327 9.069234 -0.600190 H 7.523188 8.519013 -1.170957 C 4.955101 9.839092 8.653548 C 7.517696 9.477346 0.622655 H 6.647945 9.193429 0.878714 C 7.522268 13.464979 0.944320 H 6.989828 12.785294 0.546711 C 7.043872 13.738358 6.405669 H 7.556173 13.072824 6.848804 C 8.730342 14.341267 2.809103 H 9.032609 14.266600 3.707698 C 6.769200 9.687047 7.049198 H 7.621173 9.337947 6.816995 C 9.095876 15.447128 2.054840 H 9.648366 16.116727 2.443303 C 6.201587 9.358721 8.275224 H 6.680242 8.791489 8.868654 C 7.890983 14.578216 0.197214 H 7.605860 14.645959 -0.705755 C 7.081079 5.688876 3.886224 C 9.849769 9.049965 -2.361197 H 9.577067 9.738381 -3.017847 H 9.417527 8.199870 -2.626203 C 6.770993 14.938306 7.053174 H 7.098686 15.071985 7.934275 C 5.787937 17.247276 7.188361 H 6.395454 17.936746 6.818983 H 6.028457 17.116307 8.139043 C 8.988142 16.827422 -0.070377 H 8.835010 16.624044 -1.027818 H 8.354169 17.543838 0.184888 C 4.393556 9.483367 10.018339 H 4.638904 10.200536 10.655904 H 4.826209 8.648477 10.327877 C 4.363792 17.772808 7.120768 H 4.287669 18.579548 7.671853 H 3.747501 17.087705 7.455157 H 4.139804 17.989434 6.192750 C 11.356942 8.872329 -2.448870 H 11.651715 8.243527 -1.757429 H 11.796661 9.738381 -2.312093 H 11.594447 8.522024 -3.331958 C 10.390877 17.351148 0.088070 H 10.524750 17.649216 1.011913 H 10.529496 18.105350 -0.522855 H 11.030584 16.639098 -0.123259 C 2.887711 9.293236 10.063070 H 2.445084 10.143331 9.860687 H 2.624296 8.990201 10.956098 H 2.623123 8.622885 9.399461 C 7.039102 4.173549 3.896959 H 6.277642 3.894449 4.465142 H 6.843353 3.868857 2.976098 C 8.217051 3.471434 4.357787 H 8.423882 3.743910 5.276263 H 8.975397 3.688210 3.775291 H 8.052503 2.504972 4.331943 H 9.505038 11.997974 5.510852 H 12.302349 3.914019 5.113243 H 13.477494 3.939611 6.168894 C 11.892029 3.372078 6.767294 H 10.929181 3.528639 6.665904 H 12.147994 3.504553 7.703662 H 12.101592 2.452284 6.498908 H 10.041017 10.342043 4.508879 126 Coordinates from ORCA-job 4a_B3LYP_2 Electronic energy = -4016.765569328100 Hartree Ni 0.692824 10.189037 10.187910 C -0.930308 11.680892 9.445525 C 2.584782 10.123049 9.870396 C -1.206764 11.413997 10.817178 C -1.013605 10.439764 8.716813 C -0.655397 13.030620 8.924496 N 3.396764 9.884642 10.945945 N 3.473137 10.261188 8.839163 C -1.420536 10.005266 10.947180 C -1.416828 12.372471 11.911614 C -1.329302 9.409006 9.661257 C -0.903956 10.270307 7.259441 C -1.371889 13.563699 7.848495 C 0.281083 13.852036 9.562445 C 2.908645 9.692968 12.279673 C 4.738961 9.889974 10.604009 C 3.249093 10.379295 7.419991 C 4.788509 10.121133 9.280417 C -1.948832 9.327462 12.149491 C -2.052448 13.602154 11.692515 C -1.057126 12.054081 13.228457 C -1.638825 7.982773 9.419685 C -0.002827 11.024646 6.499312 C -1.741188 9.379144 6.574181 C -1.167859 14.875107 7.436217 C 0.470544 15.166393 9.166083 C 2.617027 8.389661 12.711137 C 2.778733 10.820073 13.100559 C 3.476023 11.616210 6.804300 C 3.003654 9.208543 6.689832 C -3.266348 9.573754 12.541919 C -1.177094 8.463428 12.921081 C -2.292954 14.481329 12.738719 C -1.313739 12.925146 14.276452 C -2.971079 7.570220 9.327345 C -0.641297 7.014645 9.333146 C 0.052678 10.905271 5.119497 C -1.670790 9.242842 5.194126 C -0.251662 15.686347 8.097406 C 2.204588 8.237154 14.032737 C 2.774252 7.194435 11.783942 C 3.172966 12.198741 12.604729 C 2.344395 10.614061 14.408378 C 3.565915 11.634039 5.412286 C 3.620574 12.903112 7.597915 C 3.103369 9.280728 5.303512 C 2.641276 7.906386 7.380531 C -3.799437 8.964701 13.669571 C -1.706723 7.846853 14.048027 C -1.925673 14.150423 14.038924 C -3.293547 6.234302 9.133518 C -0.958264 5.675619 9.140851 C -0.776953 10.008658 4.455271 C 2.067976 9.335907 14.869209 C 1.768632 6.072385 12.053589 C 4.205096 6.638428 11.844163 C 4.634429 12.486517 12.987929 C 2.257926 13.318545 13.100542 C 3.413274 10.474382 4.671264 C 2.819994 14.049783 6.970325 C 5.089459 13.322315 7.751720 C 1.638500 7.084958 6.567140 C 3.889646 7.080188 7.724980 C -3.020616 8.094816 14.426840 C -2.285648 5.279818 9.038370 H -2.099504 12.945498 7.340668 H 0.846701 13.447224 10.389920 H 5.515017 9.729766 11.328147 H 5.615471 10.176917 8.598168 H -2.365901 13.869749 10.694031 H -0.563935 11.115788 13.431838 H 0.663223 11.707280 7.001350 H -2.459307 8.792095 7.124490 H -1.736172 15.267565 6.602121 H 1.193489 15.784357 9.684357 H -3.866918 10.259093 11.957067 H -0.145374 8.302650 12.648718 H -2.781620 15.426391 12.536759 H -1.023571 12.644329 15.281754 H -3.755467 8.312538 9.406505 H 0.389331 7.327496 9.428216 H 0.761541 11.503318 4.564457 H -2.328366 8.542098 4.694670 H -0.091510 16.707322 7.774397 H 1.969431 7.252425 14.410537 H 2.595689 7.551581 10.768415 H 3.103651 12.188264 11.516530 H 2.220617 11.460258 15.069582 H 3.761732 12.567879 4.903668 H 3.209601 12.721755 8.592770 H 2.926709 8.395813 4.709743 H 2.147567 8.175013 8.314691 H -4.818392 9.180609 13.966538 H -1.087180 7.183461 14.639161 H -2.124851 14.832876 14.855432 H -4.331724 5.934587 9.062048 H -0.166844 4.938795 9.077569 H -0.723375 9.902183 3.379076 H 1.730093 9.194699 15.887971 H 1.943840 5.596063 13.019882 H 1.874370 5.299376 11.290746 H 0.739599 6.426891 12.025464 H 4.314694 5.795940 11.158439 H 4.437091 6.287293 12.852305 H 4.943502 7.389451 11.567199 H 4.754166 12.478324 14.073880 H 4.940012 13.467219 12.616870 H 5.315210 11.743720 12.573057 H 2.343555 13.468735 14.178822 H 1.213877 13.115807 12.872997 H 2.538330 14.257000 12.618149 H 3.504711 10.505895 3.592761 H 1.770672 13.789981 6.839867 H 3.227983 14.336269 5.999429 H 2.863834 14.926119 7.615809 H 5.685029 12.550385 8.238320 H 5.164812 14.231435 8.352052 H 5.532395 13.528685 6.774739 H 2.094706 6.661562 5.669879 H 0.783944 7.691751 6.267537 H 1.265760 6.253597 7.165522 H 4.414252 6.778539 6.815256 H 3.609774 6.175294 8.269091 H 4.585375 7.642119 8.347862 H -3.434488 7.618048 15.306529 H -2.535025 4.236770 8.889776 94 Coordinates from ORCA-job 4b_B3LYP_2 Electronic energy = -3397.519177499848 Hartree C 7.513356 1.802271 10.703001 C 6.441228 2.442136 11.340144 C 5.527717 1.725854 12.099991 H 6.333356 3.513471 11.240567 H 6.839003 -1.372247 11.729710 H 4.710585 2.247054 12.583826 C 8.490984 2.556767 9.905709 C 7.624840 0.414271 10.849195 C 5.662083 0.349479 12.249148 C 6.719010 -0.301329 11.620735 C 9.914624 2.403133 9.927251 C 8.185369 3.589962 8.965516 H 8.436466 -0.103620 10.357338 Ni 9.516729 4.438684 10.589162 C 10.471480 3.323413 8.972857 C 10.694614 1.455522 10.747757 C 9.400733 4.036006 8.356892 C 6.841818 4.078742 8.610916 C 8.983411 5.879506 11.748957 H 9.560294 6.827017 9.598591 H 8.389491 3.786321 12.803192 C 11.893977 3.413014 8.598274 C 10.432659 1.294607 12.112955 C 11.728668 0.696912 10.187646 C 9.517844 5.024427 7.276154 C 5.839652 3.194593 8.201658 C 6.550864 5.446191 8.623091 N 9.035906 7.215413 11.506803 N 8.563905 5.779418 13.037016 C 9.567215 7.716472 10.226862 C 8.355059 4.460758 13.658861 C 12.887080 3.684762 9.542300 C 12.280799 3.192240 7.273734 H 9.634538 1.866402 12.563403 C 11.175659 0.419491 12.891341 C 12.484682 -0.169519 10.968458 C 8.628898 5.013061 6.194016 C 10.517565 6.007105 7.287783 H 6.049118 2.133456 8.177530 C 4.589359 3.663768 7.819766 C 5.306887 5.918316 8.231999 H 7.320416 6.138591 8.931456 C 8.667396 7.945464 12.633616 C 8.381188 7.035076 13.607654 C 8.686105 8.768260 9.564334 C 11.014957 8.170344 10.376054 C 9.508549 4.095562 14.585216 C 6.979260 4.322507 14.303746 H 12.600200 3.863256 10.570894 C 14.226593 3.715117 9.178444 C 13.618898 3.232257 6.905185 H 11.520428 2.984163 6.532678 H 10.943861 0.308058 13.943732 C 12.213912 -0.312647 12.323429 H 7.858475 4.256248 6.150662 C 8.718411 5.958648 5.181271 C 10.611202 6.949000 6.273183 H 11.225543 6.029046 8.104763 H 3.827047 2.962008 7.504904 C 4.316839 5.027315 7.830359 H 5.108374 6.983352 8.236923 C 8.545122 9.427602 12.688059 C 7.964351 7.280724 15.017076 H 7.631880 8.497866 9.634782 H 8.950665 8.825246 8.507791 H 8.824155 9.759164 9.995682 H 11.108057 9.023832 11.050524 H 11.406447 8.467631 9.402235 H 11.630434 7.356893 10.760942 H 10.453306 4.142209 14.042995 H 9.377628 3.077020 14.953449 H 9.572394 4.758773 15.449019 H 6.908431 4.836418 15.261464 H 6.772571 3.265783 14.472339 H 6.204629 4.709249 13.641305 H 14.982259 3.919002 9.927074 C 14.599083 3.487635 7.857982 H 13.897480 3.056350 5.873576 H 8.014635 5.927222 4.358813 C 9.707367 6.935637 5.215197 H 11.393632 7.697332 6.308595 H 9.473829 9.933446 12.418791 H 8.270584 9.738813 13.694459 H 7.767311 9.789418 12.014124 H 6.892008 7.138671 15.168848 H 8.212419 8.302548 15.300910 H 8.483288 6.618988 15.709276 H 9.778775 7.671871 4.424845 H 3.345083 5.393086 7.523771 H 13.285397 -0.737814 10.512109 H 11.950623 0.794221 9.134314 H 12.803330 -0.987594 12.930789 H 15.643420 3.510197 7.572946 H 4.952727 -0.208744 12.846654