Structure 1 N2O, S=2: O -0.221195 -2.113463 -0.271576 Fe 0.245502 -0.057523 -0.254886 O -0.246383 -0.020903 1.772123 O 0.615160 -0.430587 -2.532583 N 0.654094 -0.088123 -3.680913 N 0.697042 0.211887 -4.757605 O 0.506948 2.050460 -0.155944 N 2.244609 -0.409310 0.215139 O -1.802249 0.314689 -0.479450 H -0.573548 -2.681873 0.423962 H -0.116145 -2.648942 -1.068447 H 0.346225 2.668268 0.567618 H 0.788810 2.561492 -0.925491 H 2.778697 -0.479041 -0.650527 H 2.381826 -1.283185 0.722047 H -2.017366 1.140445 -0.935790 H -2.281728 -0.372363 -0.963693 H 0.277560 -0.126086 2.574061 H -1.160425 0.133049 2.041045 H 2.663821 0.339911 0.765051 Structure 2 N2O, S=2: O -0.218555 -2.188180 -0.096905 Fe 0.097921 -0.027334 -0.134289 O -0.106677 -0.008447 1.919379 O 0.332841 -0.057078 -2.498133 N 0.453332 -0.059858 -3.689746 N 0.566089 -0.063151 -4.802266 O 0.403491 2.134607 -0.073690 N 2.129873 -0.365511 0.045400 N -1.929133 0.308112 -0.366772 H -0.685197 -2.738005 0.543985 H -0.242325 -2.666159 -0.935961 H 0.732101 2.697408 0.637792 H 0.594875 2.597532 -0.899563 H 2.616108 -0.026464 -0.783598 H 2.325105 -1.364356 0.108784 H -2.132719 1.307323 -0.366867 H -2.241767 -0.051946 -1.267218 H 0.341090 -0.584184 2.549658 H -0.670081 0.577267 2.438361 H 2.555374 0.083939 0.854533 H -2.506504 -0.123902 0.352425 Structure 3 N2O, S=2: N 1.686896 -1.348940 -0.240883 Fe 0.083624 0.018422 -0.122142 O -1.605429 1.337391 0.041359 O -1.217504 -1.686885 0.021768 N 1.289009 1.748313 -0.221896 O -0.495997 -0.038911 -2.384201 N -0.267752 -0.004012 -3.561185 N -0.071336 0.026508 -4.661417 O 0.127071 0.011043 1.945111 H 1.344781 -2.303651 -0.135958 H 2.124153 -1.302995 -1.160263 H 2.422599 -1.217811 0.451519 H 2.035699 1.798588 0.469329 H 1.721321 1.826266 -1.141450 H 0.716970 2.584116 -0.104724 H 0.329686 -0.745248 2.507967 H 0.130524 0.787206 2.517299 H -2.287789 1.306853 0.723229 H -2.058176 1.550862 -0.785495 H -1.602899 -1.998269 -0.808109 H -1.882453 -1.841740 0.703907 Structure 4 N2O, S=2: N -0.216070 -2.020469 -0.123606 Fe 0.106681 -0.029263 -0.098907 O -0.088740 0.068683 1.972873 O 0.414929 0.591836 -2.593885 N 0.556810 0.491124 -3.779171 N 0.687483 0.401445 -4.886851 O 0.318794 1.971752 -0.102307 N 2.082413 -0.347886 0.050997 N -1.862463 0.261746 -0.325103 H 0.466953 -2.552858 0.414411 H -0.168243 -2.363692 -1.083732 H 1.012363 2.392128 0.422644 H 0.403711 2.338830 -0.994007 H 2.574308 0.369222 -0.480832 H 2.422116 -1.230603 -0.328733 H -2.040735 1.265824 -0.310744 H -2.216869 -0.079288 -1.217972 H 0.032209 -0.598568 2.657538 H -0.496507 0.823637 2.412644 H 2.408354 -0.285079 1.014807 H -2.436360 -0.143247 0.412703 H -1.133177 -2.280675 0.236882 Structure 5 N2O, S=1: N -1.556390 1.261658 -0.103420 Fe 0.025205 0.016454 -0.081981 O -0.009078 0.004274 -2.743772 N -0.022990 -0.000773 -3.939285 N -0.036204 -0.005623 -5.059137 O 0.053159 0.027871 2.037957 N 1.607067 -1.227645 -0.131431 N -1.222256 -1.559463 -0.133411 N 1.270351 1.591752 -0.180419 H -2.388368 0.878749 0.343356 H -1.816004 1.471346 -1.067382 H 1.444213 -2.120712 0.331571 H 1.845371 -1.442681 -1.099711 H -2.072974 -1.371377 -0.661598 H -0.819424 -2.380282 -0.582758 H -1.500514 -1.835470 0.807286 H 2.448093 -0.840924 0.294631 H 2.109451 1.398362 -0.725007 H 0.857002 2.407256 -0.629881 H -1.381932 2.157054 0.350757 H 1.568957 1.878129 0.750899 H 0.638257 -0.471206 2.618317 H -0.520505 0.527978 2.628752 Structure 6 N2O, S=2: O -0.067624 -2.102318 -0.040202 Fe 0.010881 -0.007826 -0.066067 O -0.137910 0.056806 -2.370466 N -0.022212 -0.008853 -3.563040 N 0.078581 -0.065979 -4.674563 N 0.010694 -0.059127 2.007982 O 0.148857 2.081841 -0.027616 O 2.103455 -0.096517 -0.041147 O -2.079556 0.118813 -0.017580 H 0.604419 -2.625949 0.417154 H -0.183156 -2.517386 -0.907058 H -0.489648 2.627447 0.451358 H 0.231611 2.485888 -0.903500 H 2.503734 -0.256786 -0.908048 H 2.607594 0.633488 0.344486 H -2.635391 -0.462707 0.518170 H -2.506135 0.173835 -0.884673 H -0.517123 -0.847747 2.382420 H 0.949215 -0.154366 2.396125 H -0.385743 0.769075 2.451424 Structure 7 N2O, S=2: O -0.098927 -2.167188 -0.257628 Fe 0.320527 -0.066004 -0.180906 O 0.609928 -0.068124 -2.557620 N 0.643232 -0.043417 -3.754203 N 0.678594 -0.021260 -4.872290 N -0.003875 -0.057180 1.862747 O 0.595822 2.059204 -0.172794 N 2.359310 -0.410797 0.137448 O -1.729588 0.274611 -0.397427 H -0.591761 -2.761236 0.321769 H -0.008663 -2.614722 -1.108991 H 0.349034 2.759746 0.442986 H 0.833955 2.486271 -1.005882 H 2.844085 -0.438527 -0.758902 H 2.534961 -1.301594 0.600463 H -1.945099 1.112160 -0.830763 H -2.185038 -0.395973 -0.926060 H 2.800192 0.319205 0.695254 H -0.998259 0.090563 2.036998 H 0.239051 -0.923650 2.341157 H 0.482845 0.677087 2.375469 Structure 8 N2O, S=2: O -0.303047 -2.207507 -0.088086 Fe 0.102410 -0.015380 -0.154325 O 0.419750 0.255331 -2.598040 N 0.476147 -0.042504 -3.756972 N 0.531379 -0.310889 -4.841885 N -0.080631 0.017714 1.918759 O 0.536462 2.115289 -0.264836 N 2.130868 -0.390340 0.023574 N -1.914719 0.366488 -0.395147 H -0.559799 -2.859397 0.574600 H -0.300286 -2.665924 -0.937778 H 0.474755 2.878293 0.321769 H 0.694739 2.467032 -1.149659 H 2.573119 -0.193926 -0.873364 H 2.323396 -1.369293 0.231546 H -2.312417 1.047679 0.248670 H -2.057986 0.726693 -1.337724 H 2.608796 0.175491 0.722270 H -2.471689 -0.484346 -0.326358 H -1.021695 -0.175250 2.259179 H 0.517174 -0.663176 2.385821 H 0.173594 0.918649 2.322494 Structure 9 N2O, S=2: N 1.713669 -1.378202 -0.273553 Fe 0.094883 -0.002427 -0.086481 O -1.190042 -1.725489 -0.010513 N 0.269995 -0.029277 1.982925 N 1.262841 1.778285 -0.197673 O -0.569430 -0.041747 -2.437196 N -0.377557 0.002818 -3.620109 N -0.211702 0.042771 -4.725754 O -1.615434 1.295573 0.056572 H 1.363282 -2.323753 -0.124453 H 2.071247 -1.352454 -1.227478 H 2.511111 -1.258852 0.348368 H 2.112256 1.819700 0.362569 H 1.537304 1.938751 -1.165881 H 0.689929 2.575821 0.075408 H -2.351506 1.276300 0.680089 H -2.007002 1.486364 -0.806137 H -1.532114 -1.973191 -0.879767 H -1.886496 -1.946997 0.619415 H -0.008604 -0.920727 2.392044 H -0.305132 0.678315 2.439155 H 1.214266 0.136546 2.328261 Structure 10 N2O, S=2: N -2.031237 0.236168 -0.056729 Fe -0.001831 -0.000029 0.002613 N 0.100997 -0.013106 2.121671 O -0.312315 0.112624 -2.687162 N -0.264191 0.081568 -3.881666 N -0.220253 0.053526 -5.000275 N 2.011805 -0.229558 -0.177550 N -0.275205 -2.017073 -0.161279 N 0.193327 2.030154 -0.155631 H -2.536719 -0.525383 0.392612 H -2.364456 0.276665 -1.019789 H 2.356175 -1.095557 0.233137 H 2.292717 -0.238494 -1.158099 H -0.877286 -2.239093 -0.953416 H 0.580932 -2.542745 -0.329101 H 0.530646 -0.856722 2.497098 H 0.654007 0.751922 2.503921 H -0.704382 -2.423442 0.668157 H 2.541595 0.514183 0.273412 H -0.801538 0.054385 2.588694 H 1.153174 2.352406 -0.266315 H -0.297631 2.376463 -0.979332 H -2.350703 1.090757 0.395967 H -0.183416 2.524974 0.650904 Structure 11 N2O, S=2: O -0.496724 -2.106515 -0.360139 Fe -0.025658 -0.029700 -0.240463 O -0.621843 -0.049197 1.705026 O 0.164481 0.063550 -2.549455 N 0.804641 0.035683 -3.563184 N 1.385789 0.011844 -4.518276 O 0.171554 2.089976 -0.106205 P 2.308613 -0.422808 0.114860 O -2.065366 0.320168 -0.633596 H -0.841986 -2.695657 0.321615 H -0.311304 -2.639976 -1.143026 H 0.016048 2.670639 0.648404 H 0.528052 2.628917 -0.823355 H 2.741229 -1.580941 -0.560086 H 2.799759 -0.581227 1.432927 H -2.275953 1.161181 -1.062000 H -2.518003 -0.354027 -1.157828 H -0.141126 -0.185968 2.528289 H -1.552879 0.079196 1.924314 H 3.090455 0.616513 -0.426004 Structure 12 N2O, S=2: O -0.119625 -2.187635 -0.040067 Fe 0.209897 -0.044551 -0.091624 O -0.201739 -0.002928 1.892339 O 0.711685 -0.109568 -2.490178 N 0.953597 -0.127408 -3.662255 N 1.179901 -0.144048 -4.757644 O 0.494231 2.104901 -0.009978 P 2.603255 -0.389904 0.141967 P -2.073585 0.288561 -0.850256 H -0.348997 -2.763003 0.698790 H -0.032628 -2.743173 -0.823889 H 0.440102 2.711805 0.737232 H 0.736743 2.622918 -0.786799 H 3.354602 0.622692 -0.488627 H 3.040159 -1.562304 -0.507660 H -2.205734 1.427707 -1.670235 H -2.520436 -0.757477 -1.683118 H 0.433208 -0.093855 2.610715 H -1.066727 0.127443 2.295311 H 3.215367 -0.488977 1.414505 H -3.140813 0.436692 0.067747 Structure 13 N2O, S=0: O -0.661129 -2.321469 -0.315571 Fe -0.084276 -0.311203 -0.337418 O -0.084177 -0.691969 -2.418887 N 0.626567 -0.300688 -3.307869 N 1.261316 0.040369 -4.163116 P 0.394481 1.844845 -0.476710 P 2.076563 -0.728840 -0.076848 O -2.112498 -0.009738 -0.557480 O -0.553771 -0.313921 1.655238 H -0.558980 -2.876437 0.467589 H -0.408903 -2.858861 -1.077698 H 2.431999 -2.023379 -0.513632 H 2.566793 -0.686639 1.249736 H -2.417540 0.574292 -1.264174 H -2.536828 -0.861889 -0.735195 H 0.003207 -0.073184 2.403771 H -1.451262 -0.031141 1.874150 H 2.969548 0.103256 -0.780293 H 0.615239 2.497559 0.757136 H 1.524491 2.179401 -1.247528 H -0.634498 2.614712 -1.066224 Structure 14 N2O, S=1: O -2.135942 0.329946 -0.551430 Fe -0.116194 -0.058219 -0.399846 P 0.467800 2.139798 -0.454394 P -0.413940 -2.320717 -0.262661 P 2.073275 -0.513843 -0.183529 O -0.514781 0.009861 1.676583 O -0.431297 -0.116256 -2.962340 N -0.172059 -0.192845 -4.126375 N 0.065038 -0.264498 -5.218618 H 2.504922 -1.728067 -0.758522 H 2.538870 -0.611012 1.148220 H -2.357848 1.115710 -1.067608 H -2.657373 -0.373385 -0.959652 H 0.048316 0.362934 2.373792 H -1.414934 0.294884 1.876777 H 2.960252 0.417669 -0.764418 H 1.089236 2.696125 0.687196 H 1.352648 2.498107 -1.491462 H -0.601299 3.047943 -0.649119 H 0.135285 -3.068002 -1.323962 H 0.091127 -2.968563 0.886098 H -1.763143 -2.751097 -0.252360 Structure 15 N2O, S=2: O -0.464723 -2.117801 -0.046299 Fe -0.070960 0.017372 -0.160760 O -0.524075 0.144971 1.830630 O 0.169564 -0.088840 -2.542408 N 0.812711 -0.218200 -3.545464 N 1.401671 -0.337395 -4.488855 O 0.217163 2.172716 -0.165088 P 2.274912 -0.349487 0.102540 N -2.081105 0.322681 -0.681494 H -0.626494 -2.680732 0.719751 H -0.324145 -2.699544 -0.803284 H 0.256495 2.796141 0.569549 H 0.526521 2.638837 -0.951427 H 3.035136 0.632853 -0.562134 H 2.686192 -1.555116 -0.499218 H -2.441947 1.227649 -0.384058 H -2.160419 0.297987 -1.697454 H 0.093730 0.063990 2.565155 H -1.392462 0.305684 2.216459 H 2.863242 -0.406384 1.389157 H -2.705649 -0.398196 -0.323869 Structure 16 N2O, S=0: N 2.741549 -0.279838 -0.189260 Fe 0.758232 0.149747 -0.544544 P -1.322761 0.555422 -1.132024 P 0.249177 0.288127 1.632169 O 1.491391 0.150941 -2.666534 N 1.059763 -0.307768 -3.688728 N 0.681540 -0.724312 -4.655808 N 1.258168 2.137276 -0.711635 P 0.259527 -1.996683 -0.650583 H 3.206397 -0.420945 -1.085619 H 2.899793 -1.125201 0.353787 H 3.254384 0.455133 0.293158 H 2.081860 2.417645 -0.183491 H 1.460987 2.337097 -1.690600 H 0.520715 2.779368 -0.431863 H -0.529814 -2.404199 -1.745856 H 1.364223 -2.873907 -0.757484 H -0.439388 -2.560134 0.441905 H -1.771010 -0.069096 -2.314229 H -2.330312 0.202464 -0.205376 H -1.649507 1.911141 -1.379018 H -0.917253 -0.374014 2.073972 H 1.182982 -0.220108 2.566887 H 0.023686 1.570263 2.188239 Structure 17 N2O, S=0: N 2.234188 -0.498390 -0.252309 Fe 0.273852 -0.107104 -0.593223 N -1.646603 0.253058 -1.145542 P -0.168488 0.099408 1.585309 O 0.602506 -0.490354 -2.788923 N 1.201198 0.045736 -3.680374 N 1.749457 0.517683 -4.534659 P 0.736510 2.070107 -0.815366 P -0.187709 -2.310199 -0.515627 H 2.696232 -0.658393 -1.146936 H 2.398716 -1.326521 0.315526 H 2.733271 0.261423 0.204590 H 1.847490 2.561956 -0.089859 H 1.003341 2.548068 -2.117149 H -0.261081 2.971455 -0.372899 H -0.294370 -2.982184 -1.753274 H 0.722962 -3.135688 0.185785 H -1.396047 -2.683554 0.120763 H -1.710432 0.202103 -2.161567 H -2.317385 -0.415066 -0.773124 H -1.988091 1.172285 -0.873768 H -1.529778 0.048859 1.965580 H 0.358324 -0.879834 2.460178 H 0.228262 1.265635 2.282634 Structure 18 N2O, S=0: N 2.575129 -0.650533 -0.206369 Fe 0.605022 -0.201449 -0.549312 P -1.456061 0.253567 -1.175398 P 0.160063 0.126069 1.606997 O 1.297778 -0.643562 -2.623645 N 0.853097 -0.377347 -3.705814 N 0.461981 -0.145636 -4.728622 P 1.055822 1.959419 -0.817153 P -0.000938 -2.342244 -0.386448 H 3.013255 -0.853111 -1.104043 H 2.721791 -1.467639 0.381147 H 3.111434 0.102751 0.217142 H 2.254087 2.450386 -0.242143 H 1.167970 2.400463 -2.153436 H 0.124520 2.878399 -0.282259 H -0.406495 -2.948179 -1.593942 H 0.971405 -3.258600 0.082527 H -1.080514 -2.649280 0.471071 H -1.596880 1.262397 -2.153174 H -2.198184 -0.797055 -1.759466 H -2.343225 0.701231 -0.169410 H -0.914055 -0.593647 2.177369 H 1.185087 -0.182726 2.532129 H -0.175787 1.429508 2.039930 Structure 19 N2O, S=1: C -4.718648 3.406760 0.869276 N -3.513838 3.684867 0.064535 C -2.780373 4.778459 0.729845 C -3.886551 4.071842 -1.302964 Fe -2.392409 2.060255 -0.349558 N -3.929421 0.902035 -0.292029 C -4.600342 0.399869 -1.255170 O -1.711576 1.601105 1.993235 N -1.760246 1.411711 3.173065 N -1.798318 1.236337 4.278180 N -1.306261 0.478808 -0.937794 N -0.794154 3.122312 -0.522420 C -0.198925 3.524464 -1.577706 H -5.256840 4.345461 1.033780 H -5.377257 2.721156 0.341264 H -4.415114 2.993354 1.831493 H -1.970032 5.131796 0.096558 H -3.470300 5.609874 0.904904 H -2.399729 4.419604 1.686494 H -4.459240 3.270129 -1.775789 H -4.517793 4.967739 -1.279280 H -2.990829 4.307591 -1.882905 H -1.851356 -0.288266 -1.326215 H -0.570352 0.695669 -1.607423 H -0.839915 0.107381 -0.110113 H -0.322853 3.352774 0.352212 H -4.219582 0.601117 0.638275 H -4.359082 0.655900 -2.288753 H -5.430355 -0.286346 -1.071047 H 0.736811 4.085748 -1.522593 H -0.622911 3.320070 -2.562891 Structure 20 N2O, S=2: N -3.647638 3.747608 0.098968 Fe -2.688997 1.891932 -0.004500 N -3.823609 0.157628 0.058738 O -2.741110 1.996730 2.462669 N -2.630556 1.793622 3.637708 N -2.531408 1.611686 4.737166 N -2.725037 1.943299 -2.090568 N -0.618768 1.820194 0.045318 H -3.103396 4.519270 -0.289034 H -4.559043 3.781490 -0.359345 H -2.237599 2.745879 -2.491258 H -2.288778 1.125643 -2.519307 H -0.270124 2.588549 0.620885 H -0.323713 0.974019 0.535283 H -3.327615 -0.544062 0.610629 H -4.685561 0.334293 0.577614 H -0.109076 1.848757 -0.836900 H -3.805977 3.970372 1.082040 H -4.087567 -0.283280 -0.821516 H -3.665369 1.981404 -2.486308 Structure 21 N2O, S=2: C -4.593680 -0.186897 -1.079309 N -3.876199 0.206376 0.141609 C -4.873941 0.380266 1.214465 C -2.963891 -0.879724 0.534390 Fe -2.621514 1.922226 -0.025733 N -0.467145 1.955293 0.024406 C 0.060611 0.596294 -0.166639 O -2.793839 2.144781 2.701024 N -2.410370 2.501722 3.773257 N -2.050554 2.837001 4.780552 N -3.471506 3.879816 -0.178365 C -2.773182 4.803551 0.731622 N -2.550749 1.694415 -2.123320 C -3.487566 4.472374 -1.522452 C -4.859329 3.722962 0.285178 C 0.071239 2.829658 -1.029243 C 0.016324 2.453571 1.326574 H -5.241778 -1.042599 -0.858766 H -5.227783 0.633090 -1.424864 H -3.894610 -0.496996 -1.856550 H -5.612049 1.122069 0.915558 H -5.382572 -0.576394 1.377739 H -4.376764 0.692332 2.130674 H -3.537935 -1.799451 0.696796 H -2.237809 -1.062325 -0.258742 H -2.462906 -0.606355 1.463139 H -0.363020 1.820050 2.125838 H 1.111925 2.434975 1.326072 H -0.327222 3.473950 1.482523 H -0.285357 0.177180 -1.113582 H 1.156272 0.629538 -0.189584 H -0.251596 -0.036016 0.662764 H -0.405728 3.809136 -0.987252 H 1.147377 2.966975 -0.874802 H -0.062614 2.377632 -2.011938 H -5.364565 4.695727 0.267328 H -5.395736 3.044935 -0.382117 H -4.855466 3.337080 1.303262 H -1.757915 4.975929 0.374193 H -3.303242 5.762704 0.746647 H -2.752792 4.379667 1.733977 H -4.082507 3.861682 -2.202980 H -3.947282 5.466299 -1.476625 H -2.469209 4.591402 -1.897045 H -2.031687 0.872546 -2.421204 H -3.474254 1.597032 -2.535398 H -2.118795 2.484135 -2.592866 Structure 22 N2O, S=2: C -4.047684 -0.517728 -1.049675 N -3.704776 0.237135 0.163795 C -4.937212 0.490005 0.931010 C -2.769362 -0.562953 0.975328 Fe -2.827598 2.096558 -0.179973 N -0.755633 2.149646 -0.290159 C 0.124391 1.555499 -0.992054 O -2.075525 2.495688 2.276704 N -2.240268 2.488681 3.460841 N -2.390094 2.480824 4.570917 N -3.811161 3.959077 -0.217377 C -4.665327 4.142514 0.970855 N -2.861800 1.940305 -2.275437 C -2.705288 4.930601 -0.175629 C -4.633653 4.190031 -1.414455 H -4.540721 -1.453674 -0.763613 H -4.740426 0.051604 -1.671565 H -3.142954 -0.776163 -1.603235 H -5.637040 1.064574 0.319934 H -5.406331 -0.466696 1.187536 H -4.691081 1.031050 1.843230 H -3.225771 -1.535044 1.193586 H -1.845597 -0.725752 0.416296 H -2.556079 -0.039393 1.905730 H -0.166987 0.946511 -1.849413 H 1.191478 1.627381 -0.761783 H -5.157215 5.147155 -1.313346 H -4.010111 4.249248 -2.306525 H -5.384963 3.402475 -1.511419 H -4.078429 3.980815 1.872843 H -5.062203 5.163636 0.964772 H -5.497250 3.439291 0.935726 H -2.049423 4.792337 -1.039323 H -3.109448 5.949282 -0.208117 H -2.148812 4.800023 0.753098 H -2.479666 1.062220 -2.615837 H -3.789453 2.008000 -2.685415 H -2.309236 2.674563 -2.712765 H -0.371184 2.659704 0.505405 Structure 23 N2O, S=2: C 12.417662 10.198172 10.279373 N 12.268470 9.056982 10.825628 Fe 13.616567 7.693791 11.512149 N 15.088276 8.290507 12.769342 C 16.322149 7.981086 12.838652 N 13.303667 5.717378 11.169602 C 13.030336 5.070311 10.106788 O 12.041185 7.464906 13.417081 N 11.556300 7.345629 14.502937 N 11.093777 7.234325 15.516236 N 14.821556 7.897478 9.832962 H 11.565111 10.859841 10.098636 H 12.759431 4.010624 10.138055 H 16.943609 8.299805 13.680979 H 14.738750 8.816670 13.572086 H 13.210530 5.175217 12.030298 H 11.309019 8.843683 11.103760 H 15.437747 8.707684 9.881929 H 14.291719 8.005600 8.969188 H 15.432091 7.095324 9.683434 H 13.052143 5.565433 9.134296 H 13.409047 10.547406 9.985147 H 16.788135 7.378678 12.056761 Structure 24 N2O, S=2: O -3.585453 3.429566 0.418826 Fe -2.641691 1.691998 0.071443 N -3.958496 0.113494 -0.167579 O -2.926711 1.719766 2.491134 N -2.851966 1.334000 3.623467 N -2.785875 0.980503 4.682471 N -2.588511 2.028177 -1.985189 N -0.584140 1.865797 0.207487 H -3.886226 4.149081 -0.150718 H -2.086532 2.881632 -2.234934 H -2.143658 1.288292 -2.531285 H -0.373725 2.728894 0.712799 H -0.205402 1.114126 0.786524 H -3.668104 -0.674737 0.413817 H -4.866764 0.402269 0.201501 H -0.047189 1.884270 -0.658873 H -3.806879 3.662809 1.331022 H -4.114906 -0.242812 -1.109833 H -3.518829 2.136927 -2.391875 Structure 25 N2O, S=2: C -4.902721 3.864627 0.406558 N -3.607246 4.125547 -0.248271 C -2.890272 5.211194 0.447557 C -3.827098 4.522724 -1.647831 Fe -2.564091 2.362606 -0.066920 N -3.230352 0.506455 0.515881 C -2.888072 -0.675095 0.187282 O -1.692974 2.685716 2.251849 N -1.693119 2.613782 3.446670 N -1.687625 2.551230 4.563980 N -2.752953 1.745600 -2.054688 O -0.574979 2.689586 -0.308033 C 0.428402 2.187792 -1.219819 H -5.535325 4.756175 0.323619 H -5.413514 3.036120 -0.093721 H -4.737417 3.638562 1.460015 H -1.919548 5.367036 -0.026168 H -3.481753 6.129708 0.364888 H -2.762140 4.951460 1.497003 H -4.434675 3.779921 -2.166071 H -4.372817 5.472743 -1.663604 H -2.868086 4.677389 -2.147338 H -2.125321 0.978833 -2.288162 H -3.688087 1.412297 -2.283334 H -2.548346 2.481359 -2.726919 H -0.180402 2.817355 0.564039 H -3.825016 0.551611 1.344670 H -2.211653 -0.846535 -0.651425 H -3.251359 -1.548210 0.737287 H 1.350683 2.756777 -1.073536 H 0.611713 1.123372 -1.040819 H 0.067649 2.358212 -2.234890 Structure 26 N2O, S=2: C -4.871772 3.836913 0.615067 N -3.696934 4.089713 -0.243660 C -2.937453 5.256119 0.251021 C -4.145678 4.350014 -1.621510 Fe -2.461377 2.429854 -0.125480 O -3.258167 0.619133 0.335963 C -3.162833 -0.686682 -0.283155 O -2.030979 2.493821 2.279991 N -2.181060 2.995949 3.359241 N -2.315226 3.457221 4.369486 N -2.491482 1.899169 -2.128410 O -0.452988 2.695790 -0.240058 C 0.575460 2.087831 -1.058949 H -5.544015 4.699811 0.549321 H -5.401744 2.948720 0.263188 H -4.546732 3.705448 1.646090 H -2.048833 5.405916 -0.366433 H -3.575085 6.144110 0.175827 H -2.658210 5.094039 1.290968 H -4.733794 3.510558 -1.994895 H -4.789841 5.236428 -1.614761 H -3.290943 4.561465 -2.265727 H -1.917232 1.075419 -2.298531 H -3.418502 1.666978 -2.478801 H -2.135536 2.619100 -2.753599 H -0.117784 2.806457 0.659254 H -3.217805 0.517839 1.295881 H 1.533569 2.552348 -0.810130 H 0.621917 1.009399 -0.877272 H 0.340781 2.303683 -2.101683 H -2.121450 -1.022879 -0.309691 H -3.768414 -1.388386 0.296996 H -3.580135 -0.610537 -1.287686 Structure 27 N2O, S=2: N -3.638532 3.768417 0.099154 Fe -2.725984 1.895653 0.049078 O -2.852977 2.030148 2.474713 N -2.760808 1.774786 3.641418 N -2.681284 1.546372 4.733596 O -2.687821 1.965939 -2.017719 N -0.646415 1.840837 0.095370 N -3.843796 0.172800 0.085601 H -3.266354 4.435847 -0.577548 H -4.648221 3.728451 -0.051159 H -0.318417 2.278268 0.957313 H -0.280649 0.887144 0.116992 H -3.343942 -0.568539 0.579474 H -4.699304 0.318553 0.624293 H -0.187731 2.318307 -0.681012 H -3.511340 4.177374 1.025469 H -4.113853 -0.193647 -0.826855 H -2.126565 1.433886 -2.595974 H -3.356429 2.362771 -2.590117 Structure 28 N2O, S=2: C -4.781337 3.787596 0.528094 N -3.554381 3.967584 -0.270062 C -2.831900 5.177386 0.165022 C -3.908260 4.091312 -1.691904 Fe -2.311496 2.329226 0.067382 N -3.061739 0.509024 0.596998 C -3.783442 -0.335787 -0.026451 O -2.087030 2.615790 2.541543 N -2.282190 3.203805 3.564633 N -2.462609 3.748231 4.526138 O -2.177187 1.706400 -1.910172 N -0.286814 2.492551 0.128987 C 0.568568 2.823464 -0.755323 H -5.447086 4.640414 0.353334 H -5.292588 2.873580 0.217044 H -4.523072 3.736442 1.584849 H -1.912204 5.286000 -0.414619 H -3.465485 6.053580 -0.013796 H -2.604378 5.101980 1.227440 H -4.464680 3.209623 -2.019325 H -4.558658 4.963460 -1.823997 H -3.009326 4.253018 -2.291309 H -1.665116 0.933528 -2.172151 H -2.625170 2.036136 -2.695557 H 0.095585 2.383394 1.069103 H -2.895866 0.280801 1.578035 H -4.042410 -0.169248 -1.072813 H -4.160858 -1.237615 0.465086 H 1.627232 2.946844 -0.507677 H 0.252969 2.993779 -1.785406 Structure 29 N2O, S=2: C -4.720378 3.902215 0.711237 N -3.606305 3.991919 -0.251797 C -2.796625 5.197738 0.005525 C -4.149201 4.029838 -1.619226 Fe -2.334231 2.398666 0.001641 O -3.391569 0.703020 0.304409 C -3.422409 -0.580301 -0.367078 O -2.383493 2.148915 2.458388 N -2.322461 2.605214 3.563794 N -2.267085 3.024727 4.599596 O -2.086976 1.972649 -2.023763 N -0.298566 2.255682 0.120942 C 0.620901 2.738475 -0.618066 H -5.376862 4.767180 0.565575 H -5.287703 2.988031 0.528266 H -4.326980 3.909373 1.726512 H -1.963495 5.242919 -0.701442 H -3.421820 6.086213 -0.140942 H -2.431442 5.177313 1.032283 H -4.702388 3.109990 -1.826809 H -4.851764 4.867190 -1.697331 H -3.347458 4.198435 -2.339980 H -1.497943 1.264966 -2.309688 H -2.782748 2.038941 -2.687238 H 0.026338 1.863671 1.006001 H -3.509074 0.565369 1.253178 H 1.673494 2.685267 -0.323992 H 0.368041 3.220121 -1.564081 H -2.499987 -1.135055 -0.169052 H -4.288822 -1.140809 -0.004887 H -3.539932 -0.387217 -1.433112 Structure 30 N2O, S=2: C -4.630172 3.972497 0.764570 N -3.589965 3.989418 -0.283596 C -2.680911 5.136559 -0.096098 C -4.232567 4.059941 -1.607551 Fe -2.433460 2.282281 -0.162397 O -3.478885 0.628219 0.268021 C -3.507382 -0.668801 -0.381682 O -1.954005 2.310783 2.222442 N -1.959851 2.863555 3.286834 N -1.960015 3.371445 4.283558 O -2.358064 1.864159 -2.166390 O -0.438172 1.856226 -0.290587 C 0.532524 2.767530 -0.881713 H -5.242155 4.874755 0.656552 H -5.264741 3.093709 0.635345 H -4.159866 3.963692 1.746388 H -1.909668 5.128624 -0.870766 H -3.258177 6.063499 -0.191883 H -2.236763 5.088540 0.898103 H -4.863194 3.180901 -1.763292 H -4.877448 4.945509 -1.633963 H -3.478485 4.166751 -2.388042 H -1.725580 1.207507 -2.481023 H -3.065117 1.914132 -2.818415 H -0.119760 1.638511 0.596921 H -3.521705 0.500955 1.224915 H -2.548874 -1.179709 -0.248544 H -4.317743 -1.255332 0.060314 H -3.717155 -0.498148 -1.436907 H 0.655349 3.650461 -0.247989 H 1.481110 2.232212 -0.983487 H 0.156629 3.043894 -1.867044 Structure 31 N2O, S=2: C 12.734810 10.249674 10.445136 N 12.406693 9.115897 10.925216 Fe 13.557538 7.596825 11.612204 N 15.199878 7.898040 12.764547 C 16.290430 8.517943 12.538294 N 13.001788 5.665748 11.331880 C 12.856298 4.960623 10.280238 O 12.368614 7.313893 13.715027 N 11.574464 7.689501 14.527785 N 10.836135 8.029704 15.296588 O 14.705322 7.677029 9.880815 H 11.985532 11.022593 10.247949 H 12.460313 3.941485 10.330186 H 17.039479 8.652573 13.324832 H 15.082240 7.577766 13.727028 H 12.696659 5.211098 12.193917 H 11.413722 9.015011 11.143274 H 14.360257 7.947200 9.021483 H 15.442769 7.079162 9.706828 H 13.120474 5.363784 9.301812 H 13.780361 10.473983 10.225089 H 16.494890 8.931182 11.549616 Structure 32 N2O, S=2: C 16.378818 8.480095 12.642964 N 15.144635 8.244693 12.861581 Fe 13.705151 7.509669 11.666502 O 12.490085 8.915217 10.900914 C 12.756950 10.102808 10.108879 N 13.110560 5.632663 11.206764 C 12.625059 5.187945 10.116188 O 12.084505 7.760100 13.434901 N 11.449364 7.309605 14.345862 N 10.850329 6.903574 15.198736 O 14.913880 7.543872 9.993775 H 12.226432 4.170859 10.048014 H 17.025901 8.862964 13.438535 H 14.829824 8.427692 13.815412 H 13.056236 4.990893 11.999992 H 11.697597 9.050771 11.435476 H 14.882214 8.195537 9.284150 H 15.345588 6.760529 9.632986 H 12.592847 5.821869 9.228524 H 16.808704 8.302889 11.657384 H 13.837035 10.266151 10.086413 H 12.359151 9.951597 9.101378 H 12.282762 10.965885 10.582425 Structure 33 N2O, S=2: C 12.784137 4.773722 10.364107 N 13.026726 5.530497 11.360275 Fe 13.493898 7.491686 11.435951 O 12.570217 9.010944 10.473437 C 13.169575 10.341319 10.444660 O 15.071146 7.936543 12.545746 C 16.323391 8.628058 12.286205 O 12.320514 8.047110 13.396269 N 11.482846 7.767887 14.209690 N 10.704122 7.528190 14.975305 O 14.633726 7.337102 9.705675 H 12.447737 3.742682 10.513704 H 14.833275 8.045073 13.476805 H 12.848785 5.118816 12.277938 H 11.669170 9.110408 10.815517 H 14.405797 7.751539 8.865009 H 15.366286 6.731359 9.543215 H 12.901980 5.142568 9.344604 H 14.187285 10.227207 10.070347 H 12.585168 10.954527 9.752201 H 13.164905 10.777247 11.447582 H 17.102122 8.159918 12.895658 H 16.550437 8.507526 11.228421 H 16.213658 9.686581 12.538978 Structure 34 N2O, S=2: C 12.942251 10.452448 10.529391 O 12.536246 9.053700 10.391339 Fe 13.622270 7.653760 11.352272 O 15.346082 7.547163 12.330952 C 16.411105 8.545785 12.253495 O 12.706721 5.908427 11.026798 C 13.146233 4.723757 10.303780 O 12.390701 7.590576 13.308137 N 11.871707 8.139935 14.241697 N 11.380883 8.631498 15.117459 O 14.703955 7.580030 9.599167 H 15.173732 7.376756 13.269266 H 12.153951 5.643907 11.775415 H 11.605342 9.001643 10.657171 H 14.325990 7.833017 8.747583 H 15.477672 7.031398 9.422572 H 13.976335 10.516400 10.187809 H 12.298479 11.047511 9.874423 H 12.839370 10.772535 11.570194 H 17.304911 8.104137 12.704686 H 16.585970 8.751267 11.198237 H 16.110497 9.450676 12.789257 H 13.939146 4.219036 10.863652 H 12.278611 4.068259 10.184385 H 13.494003 5.052969 9.325597 Structure 35 N2O, S=1: N -3.662046 1.583932 -2.507806 Fe -3.496957 1.382171 -0.476601 N -3.563104 -0.653010 -0.685487 O -5.309029 0.937436 0.608004 N -6.090137 1.525606 1.308997 N -6.835549 2.036136 1.966566 P -3.552205 3.582656 -0.159248 P -1.258088 1.459107 -0.121167 H -2.887364 4.079603 0.979130 H -3.129622 4.450353 -1.193116 H -3.189395 2.385366 -2.922977 H -3.353750 0.779020 -3.052081 H -0.831818 2.363655 0.871529 H -0.688960 0.229451 0.280596 H -3.407730 -1.084933 0.225225 H -4.512835 -0.917994 -0.954708 H -0.512887 1.822511 -1.266642 H -4.895225 3.976524 0.054210 H -2.938750 -1.119995 -1.341216 H -4.649124 1.705620 -2.744610 Structure 36 N2O, S=2: C 9.000203 21.279001 4.423929 N 7.821368 21.772974 3.700953 C 8.129736 23.105447 3.160110 Fe 6.171405 22.065287 4.972773 O 7.185803 23.369532 6.725470 N 5.757779 20.317342 6.035782 C 6.779676 20.060387 7.062216 N 5.135605 21.014661 3.400637 C 6.017255 21.081964 2.216635 C 7.446476 20.844854 2.615380 N 4.799491 23.547084 4.553894 C 5.430381 24.875768 4.505637 C 5.777199 19.256336 5.013758 C 4.896655 19.617900 3.840583 C 4.449451 20.391819 6.697752 C 3.881818 21.758548 3.156279 C 4.144207 23.236940 3.266120 C 3.825530 23.552121 5.657964 H 5.073787 18.922086 3.015319 H 3.460730 21.508410 2.175602 H 3.157003 21.446586 3.909804 H 3.844262 19.522568 4.110882 H 5.909862 22.072496 1.773783 H 5.693342 20.355896 1.462753 H 8.113369 20.978445 1.755699 H 7.586517 19.825052 2.974677 H 9.018557 23.047189 2.521390 H 7.296392 23.469493 2.559535 H 8.320689 23.788617 3.987510 H 9.864561 21.258489 3.750358 H 9.204478 21.940177 5.266018 H 8.815397 20.266041 4.780842 H 4.806091 23.584259 2.470222 H 3.209012 23.801252 3.172099 H 4.360540 23.684239 6.598664 H 3.126189 24.384283 5.519630 H 3.261329 22.622852 5.676727 H 5.942854 25.056689 5.450088 H 6.143388 24.922637 3.685248 H 4.657780 25.637059 4.350710 H 5.449644 18.304490 5.451212 H 6.815887 19.127141 4.708087 H 3.657821 20.552825 5.968188 H 4.252031 19.450373 7.223616 H 4.461224 21.207067 7.420326 H 6.556797 19.114884 7.569131 H 7.763508 20.001402 6.602221 H 6.772273 20.878891 7.781017 N 8.027717 23.436242 7.570689 N 8.814816 23.502670 8.365184 Structure 37 N2O, S=2: C 9.312741 21.383351 4.058182 N 7.995193 21.753065 3.514313 C 8.159272 23.031538 2.804276 Fe 6.469532 22.163171 4.922875 O 7.749114 23.334989 6.407973 N 5.867296 20.447617 6.254749 C 7.043383 20.109866 7.135361 F 7.144545 20.968084 8.118118 N 5.262684 21.084826 3.490898 C 6.065909 20.973247 2.253388 C 7.500184 20.704033 2.600833 N 5.163450 23.732380 4.467905 C 5.851740 25.025109 4.308503 C 5.697586 19.348506 5.260206 C 4.909762 19.745103 4.028458 C 4.646642 20.637288 7.089677 F 4.742889 21.754249 7.782547 C 4.059813 21.915664 3.245622 C 4.440064 23.371164 3.228963 C 4.235753 23.869805 5.604421 F 3.593332 20.733580 6.266287 F 4.442529 19.617959 7.899208 F 6.943450 18.878173 7.605492 F 8.133046 20.173854 6.369682 H 5.095024 18.983298 3.265642 H 3.579631 21.629220 2.303041 H 3.349062 21.721154 4.047008 H 3.841389 19.730456 4.230343 H 5.975286 21.909343 1.702450 H 5.660428 20.185597 1.609805 H 8.121953 20.670274 1.698287 H 7.608275 19.743499 3.107614 H 8.877803 22.903338 1.986776 H 7.213536 23.361978 2.378340 H 8.535968 23.775603 3.505076 H 10.056041 21.460014 3.256980 H 9.572143 22.068135 4.865201 H 9.295640 20.359688 4.421377 H 5.092441 23.607094 2.385846 H 3.546733 23.998077 3.124632 H 4.812102 24.056354 6.509614 H 3.573444 24.722046 5.415910 H 3.630974 22.976691 5.720838 H 6.421453 25.236070 5.212952 H 6.516168 25.001756 3.448657 H 5.100438 25.807483 4.154949 H 5.226734 18.478086 5.726477 H 6.707743 19.051074 4.981632 N 7.695046 23.742730 7.533465 N 7.660525 24.134147 8.581217 Structure 38 N2O, S=2: C 9.198321 21.129506 4.170591 N 8.027668 21.732445 3.509915 C 8.503962 22.960552 2.840499 Fe 6.432147 22.253372 4.884359 O 7.659435 23.482402 6.200878 N 5.803012 20.465637 6.251130 C 6.917021 20.256681 7.251366 F 6.770506 21.070789 8.265803 N 5.283053 21.128196 3.453916 C 6.061760 21.166522 2.198221 C 7.480905 20.796497 2.499964 N 4.854174 23.807208 4.459135 C 5.502563 25.115500 4.090228 F 4.643181 25.917531 3.489851 C 5.893710 19.414024 5.198840 C 5.119984 19.726392 3.930999 C 4.485837 20.398906 6.976597 F 4.326492 21.467684 7.720212 C 3.974201 21.797242 3.271634 C 4.099749 23.299978 3.270733 C 3.954832 24.029625 5.652866 F 3.097850 23.018140 5.714091 F 4.692280 24.059642 6.741749 F 3.271627 25.149680 5.533825 F 6.014021 25.689529 5.148094 F 6.475192 24.831202 3.219043 F 3.508991 20.343136 6.069976 F 4.410794 19.311464 7.720927 F 6.959710 19.000620 7.661384 F 8.066837 20.522112 6.634518 H 5.473432 19.037958 3.158460 H 3.524178 21.479416 2.323144 H 3.319702 21.471018 4.071809 H 4.058734 19.528857 4.057129 H 6.006820 22.177944 1.791471 H 5.618939 20.489486 1.458825 H 8.101770 20.829968 1.598500 H 7.546007 19.784795 2.903098 H 9.399121 22.703563 2.264492 H 7.751937 23.338939 2.155463 H 8.759292 23.708872 3.588710 H 9.980241 20.992084 3.415635 H 9.560081 21.799336 4.949429 H 8.945832 20.158251 4.585778 H 4.639795 23.647218 2.390073 H 3.105552 23.752762 3.229783 H 5.566731 18.445114 5.588923 H 6.956613 19.319893 4.973647 N 7.580854 24.006004 7.278775 N 7.533681 24.508294 8.275795 Structure 39 N2O, S=2: C 10.619791 8.213999 10.095938 N 12.012046 8.670441 10.227089 C 12.029538 9.992494 10.877353 Fe 13.096893 7.461217 11.473961 N 13.499476 5.466284 11.151044 C 13.672808 4.784574 12.443931 O 11.376788 7.202020 13.067276 N 14.660456 7.741652 9.962346 C 14.764884 6.430643 9.289330 C 14.724501 5.345068 10.331593 N 14.573292 8.373549 12.526102 C 15.720819 8.562092 11.997364 C 15.932057 8.133650 10.596506 C 14.164962 8.808786 9.063939 C 12.672942 8.693547 8.906225 C 12.328931 4.912887 10.452704 H 14.424147 9.766975 9.517902 H 14.665692 8.757837 8.090211 H 16.635407 7.290799 10.609660 H 16.439784 8.919255 10.022329 H 13.922893 6.339427 8.601878 H 15.679945 6.371720 8.688719 H 12.398780 7.771145 8.388728 H 15.577480 5.426351 11.010119 H 16.556707 9.002674 12.550429 H 14.463644 8.653221 13.499761 H 10.168273 8.168299 11.086510 H 10.063992 8.916947 9.465412 H 10.598206 7.225652 9.636268 H 11.544234 9.907623 11.850230 H 13.053231 10.343241 11.012266 H 11.483271 10.712668 10.257550 H 12.287441 9.526047 8.305626 H 14.772177 4.353706 9.866963 H 12.464088 3.835440 10.303852 H 11.440893 5.086669 11.060847 H 12.209828 5.387055 9.477257 H 14.497918 5.244259 12.991625 H 12.753648 4.881210 13.021044 H 13.896398 3.725467 12.272727 N 11.100009 7.226856 14.230862 N 10.826576 7.242533 15.316496 Structure 40 N2O, S=2: C 10.686601 8.166878 10.000875 N 12.009509 8.790303 10.170317 C 11.857562 10.155205 10.703217 Fe 13.074559 7.762290 11.586380 N 13.465015 5.819766 11.233900 C 14.184282 5.464763 10.238573 C 14.786259 6.523117 9.390817 N 14.689974 7.835916 10.057025 C 15.954295 8.197729 10.727419 C 15.695929 8.872955 12.021943 N 14.519682 8.812303 12.515387 O 11.606963 7.950881 13.339169 C 14.239106 8.917228 9.149200 C 12.761365 8.777151 8.896451 H 14.456083 9.864398 9.648489 H 14.804278 8.900842 8.209966 H 16.529081 7.291082 10.962081 H 16.597219 8.805228 10.077218 H 14.237212 6.537392 8.440313 H 15.820432 6.275357 9.121307 H 12.536734 7.831624 8.395923 H 14.343404 4.413679 9.977022 H 16.525840 9.363843 12.540269 H 14.375280 9.236371 13.431029 H 13.038597 5.078171 11.788736 H 10.158463 8.193730 10.953657 H 10.116932 8.718525 9.244346 H 10.807377 7.130862 9.676596 H 11.341418 10.101914 11.662278 H 12.833308 10.624659 10.838228 H 11.266627 10.756300 10.002593 H 12.406848 9.580751 8.240788 N 10.858616 7.370504 14.072228 N 10.158374 6.846803 14.770193 Structure 41 N2O, S=2: C 14.164480 8.773845 9.230548 C 12.700089 8.948958 9.415452 N 12.161484 8.486100 10.477678 Fe 13.288788 7.647988 11.936851 N 13.771092 5.718979 11.613056 C 14.308768 5.350455 10.514175 C 14.660567 6.392362 9.514223 N 14.685161 7.731455 10.141403 C 16.029656 8.072491 10.654620 C 15.928632 8.831994 11.928298 N 14.821981 8.805028 12.566459 O 12.241942 7.318586 13.851983 H 14.628000 9.739842 9.475012 H 14.421917 8.569517 8.183773 H 16.579787 7.149309 10.884450 H 16.630401 8.606364 9.907736 H 13.877935 6.362278 8.743274 H 15.602327 6.163044 9.000172 H 12.129966 9.505558 8.664634 H 14.475862 4.296737 10.268548 H 16.811597 9.355220 12.309297 H 14.782751 9.291745 13.462040 H 13.492045 4.989196 12.268928 H 11.164711 8.655503 10.612659 N 11.192417 7.346667 14.430755 N 10.228391 7.368001 14.996360 Structure 42 N2O, S=1: C 4.620420 19.505845 4.264474 P 5.062056 21.065516 3.463067 C 6.176496 20.816164 2.057653 C 7.580127 20.675816 2.616725 N 7.923298 21.740161 3.585413 C 8.092735 23.023630 2.890900 C 5.698239 19.256470 5.308798 N 6.004029 20.451158 6.130353 C 7.154132 20.147256 6.999421 Fe 6.277657 22.111390 4.895140 O 7.320619 23.307321 6.418726 N 5.057631 23.746838 4.501323 C 5.755441 25.045531 4.472746 C 4.857632 20.773562 6.992116 C 3.712708 22.193603 3.060128 C 4.327218 23.574556 3.220061 C 4.107836 23.773617 5.625072 C 9.194771 21.401442 4.243773 H 4.567623 18.674819 3.554642 H 3.324484 22.053430 2.046581 H 2.889703 22.020515 3.758762 H 3.629071 19.617336 4.712724 H 6.081903 21.687057 1.402495 H 5.899231 19.934677 1.470677 H 8.317244 20.681862 1.803747 H 7.682918 19.720953 3.134464 H 8.874444 22.937293 2.126583 H 7.161230 23.311974 2.404444 H 8.383157 23.781686 3.618205 H 10.002429 21.384520 3.502907 H 9.409741 22.146441 5.009276 H 9.120066 20.414491 4.698486 H 5.043876 23.757704 2.416064 H 3.555695 24.351062 3.146556 H 4.663397 23.905599 6.553580 H 3.413185 24.612105 5.498594 H 3.537332 22.848229 5.660447 H 6.318517 25.164752 5.397610 H 6.431790 25.084210 3.621024 H 5.018067 25.850517 4.378331 H 5.400168 18.437205 5.975296 H 6.628226 18.955612 4.824465 H 3.973625 20.965473 6.386568 H 4.649775 19.929297 7.660037 H 5.096615 21.651769 7.591574 H 6.901807 19.311158 7.661422 H 8.012787 19.871533 6.390542 H 7.396308 21.029970 7.589668 N 8.332639 23.381028 7.052139 N 9.268635 23.475991 7.660971 Structure 43 N2O, S=0: C 9.419388 21.634542 4.647817 P 7.858240 21.934127 3.826501 C 8.196674 23.337813 2.753840 Fe 6.058968 22.244136 5.009210 O 6.980453 23.547579 6.491395 P 6.109894 20.382999 6.106572 C 7.564933 19.698867 6.904639 P 4.992899 21.132487 3.527092 C 6.116638 20.686702 2.165598 C 7.525453 20.539241 2.714244 N 5.021861 23.858417 4.311788 C 5.644254 25.188353 4.331307 C 5.378443 19.033454 5.117580 C 4.293839 19.609733 4.219489 C 4.936627 20.668205 7.451861 C 3.732419 22.267568 2.897351 C 4.359112 23.643938 3.008618 C 4.051296 23.756705 5.411331 H 3.974498 18.909975 3.441223 H 3.448007 22.046314 1.864484 H 2.837086 22.172372 3.517675 H 3.411766 19.893861 4.802498 H 6.070876 21.506684 1.442294 H 5.764968 19.781676 1.660686 H 8.276900 20.521091 1.917563 H 7.639055 19.622844 3.297739 H 9.050269 23.086969 2.115014 H 7.337454 23.573394 2.126785 H 8.451846 24.200708 3.372108 H 10.206233 21.568723 3.889489 H 9.615530 22.473608 5.319322 H 9.392936 20.712874 5.224375 H 5.123668 23.772509 2.240125 H 3.604304 24.425898 2.855532 H 4.521762 24.089765 6.337531 H 3.165353 24.373199 5.213512 H 3.717585 22.716790 5.519834 H 6.198460 25.306512 5.261625 H 6.324133 25.279929 3.486318 H 4.872878 25.962947 4.252649 H 4.990496 18.261293 5.790361 H 6.177658 18.578149 4.527287 H 3.961610 20.966735 7.062438 H 4.824192 19.745273 8.030697 H 5.325169 21.461240 8.095879 H 7.243241 18.946365 7.631818 H 8.215146 19.219372 6.171172 H 8.101793 20.499754 7.417955 N 7.678336 23.334918 7.438304 N 8.335219 23.172253 8.331469 Structure 44 N2O, S=0: C 9.452128 21.646101 4.669437 P 7.885854 21.964016 3.864465 C 8.203022 23.376130 2.801091 Fe 6.136759 22.158853 5.135558 O 7.077195 23.380810 6.648383 P 6.201596 20.198526 6.094630 C 7.624012 19.441158 6.887968 P 4.973659 21.116491 3.632659 C 6.103704 20.706458 2.259714 C 7.529558 20.573045 2.759380 P 5.108690 23.919210 4.324726 C 5.829227 25.556627 4.175171 C 5.416087 18.906933 5.072656 C 4.303868 19.549377 4.260328 C 5.017664 20.516289 7.425820 C 3.659408 22.133017 2.897272 C 4.226543 23.538926 2.776553 C 3.805382 24.087064 5.569473 H 3.953800 18.909858 3.444156 H 3.336759 21.724635 1.934355 H 2.801998 22.111870 3.576159 H 3.443741 19.791607 4.892569 H 6.026741 21.531172 1.545242 H 5.751695 19.801883 1.753907 H 8.251892 20.559818 1.936077 H 7.670592 19.661154 3.343637 H 9.062155 23.157966 2.158176 H 7.331927 23.592465 2.182311 H 8.431876 24.239243 3.428920 H 10.228342 21.521460 3.907544 H 9.686785 22.501333 5.307617 H 9.392436 20.751011 5.285494 H 4.946364 23.606798 1.955574 H 3.446154 24.284345 2.591883 H 4.262423 24.396910 6.513028 H 3.081800 24.843449 5.247331 H 3.286871 23.137652 5.720540 H 6.425917 25.753325 5.069836 H 6.464806 25.620161 3.291302 H 5.027116 26.297267 4.095894 H 5.044683 18.104246 5.718132 H 6.180482 18.475540 4.421126 H 4.099195 20.955505 7.029051 H 4.774182 19.578380 7.936281 H 5.468720 21.217054 8.133154 H 7.280294 18.644250 7.555400 H 8.291891 19.009129 6.139584 H 8.155547 20.200177 7.467260 N 7.786769 23.094854 7.569105 N 8.453759 22.867136 8.440137 Structure 45 N2O, S=2: C -0.650300 -1.154616 2.529129 N 0.181048 -0.100827 1.926607 C -0.216025 1.183912 2.523085 Fe -0.318548 0.085184 -0.103269 O -2.608338 0.234164 0.149358 N 0.210353 -1.687665 -1.084157 C -0.882262 -2.635788 -0.795124 N -0.222861 2.015108 -0.857561 C -1.052584 3.013633 -0.178745 C 1.451533 -2.170594 -0.427169 C 2.722553 -1.336611 -0.538804 C 2.765241 0.128448 -0.091942 C 2.611290 0.396919 1.407950 C 1.603916 -0.370781 2.226898 C 0.354929 -1.624289 -2.547392 C 1.227591 2.259978 -0.729596 C 1.936590 0.959075 -1.097194 C -0.647448 1.924835 -2.263948 H 3.471055 -1.895057 0.034894 H 2.582478 1.129841 -1.963602 H 1.190151 0.303245 -1.587098 H 3.077286 -1.374609 -1.574440 H 2.513099 1.472037 1.585308 H 3.576032 0.141433 1.860365 H 1.759938 -0.136921 3.287943 H 1.770379 -1.442278 2.124306 H -0.133512 1.119175 3.614161 H 0.448244 1.975150 2.178491 H -1.249421 1.402876 2.255737 H -0.506323 -1.149478 3.615398 H -1.698265 -0.970684 2.295068 H -0.346551 -2.129037 2.147763 H 1.425857 2.563946 0.298668 H 1.523898 3.091288 -1.378223 H -1.685650 1.592543 -2.295860 H -0.562576 2.913392 -2.729252 H -0.020749 1.225190 -2.816623 H -2.086676 2.667242 -0.170521 H -0.702266 3.170791 0.837855 H -0.990972 3.961342 -0.725550 H 1.673411 -3.157069 -0.857289 H 1.177990 -2.354906 0.610838 H 1.232128 -1.046509 -2.836710 H 0.475236 -2.641036 -2.937826 H -0.546169 -1.187155 -2.979230 H -0.607439 -3.625351 -1.176110 H -1.056321 -2.694398 0.276160 H -1.791893 -2.290535 -1.284929 H 3.797412 0.439720 -0.286297 N -3.606532 -0.426422 0.146385 N -4.549295 -1.029766 0.149271 Structure 46 N2O, S=2: C 5.669147 19.188419 4.893307 C 4.776118 19.320248 3.671066 C 4.828463 20.568219 2.781338 C 6.128289 20.826628 2.012302 C 7.466807 20.920386 2.707967 N 7.531817 22.009558 3.703019 Fe 6.071353 22.108085 5.199760 O 7.689022 22.374126 6.739785 N 5.513838 20.264184 5.902183 C 4.113576 21.755326 3.490647 C 4.477291 23.225907 3.228440 N 5.066142 23.754005 4.477682 H 5.003130 18.448197 3.048054 H 3.044615 21.624286 3.288762 H 4.057654 21.600788 4.596196 H 3.734718 19.182305 3.988741 H 5.990566 21.708217 1.375573 H 6.228058 19.997411 1.302774 H 8.245125 21.085722 1.952564 H 7.725851 19.992361 3.217425 H 5.213754 23.322057 2.430030 H 3.600399 23.810511 2.936479 H 5.436931 18.232615 5.381738 H 6.729050 19.148996 4.639007 H 4.136922 20.323996 1.966403 H 6.155489 20.120659 6.682024 H 4.575576 20.245478 6.303221 H 7.567254 22.908180 3.223389 H 8.399485 21.959520 4.236462 H 5.678084 24.557331 4.346105 H 4.343601 24.045564 5.135463 N 7.971508 22.956542 7.751807 N 8.261723 23.486436 8.691882 Structure 47 N2O, S=2: C 5.723345 19.021337 4.603808 C 4.556571 19.327392 3.691145 C 4.637807 20.594857 2.834957 C 5.941428 20.707367 2.058335 C 7.182510 21.136093 2.712669 N 7.295405 21.601253 3.903153 Fe 6.135459 22.006951 5.487849 O 7.220096 22.314370 7.288588 N 5.897983 19.990897 5.707878 C 4.168755 21.839564 3.616143 C 4.736385 23.231963 3.300667 N 5.574426 23.662423 4.440990 H 4.468481 18.467695 3.018628 H 3.077466 21.878465 3.523944 H 4.180122 21.639001 4.724956 H 3.621449 19.343140 4.264549 H 5.826582 21.372689 1.186475 H 6.156997 19.739706 1.580453 H 5.359602 23.205428 2.407615 H 3.938005 23.957120 3.124550 H 5.576363 18.028996 5.047096 H 6.663837 18.981009 4.051375 H 3.882705 20.457912 2.052845 H 6.742787 19.764988 6.233300 H 5.130472 19.884893 6.375340 H 8.233301 21.867696 4.200857 H 6.364628 24.238031 4.157970 H 5.037073 24.212481 5.112417 H 8.102268 21.075967 2.120164 N 7.454212 23.050280 8.210760 N 7.692219 23.708941 9.080063 Structure 48 N2O, S=2: C 5.429451 19.101161 4.838795 C 4.639301 19.291090 3.604907 C 4.678949 20.602485 2.823168 C 5.953856 20.780325 2.004678 C 7.220166 21.195186 2.618608 N 7.371377 21.653710 3.803725 Fe 6.258742 21.970721 5.438502 O 7.462029 22.258740 7.147447 N 6.058381 20.004807 5.492932 C 4.174321 21.797072 3.662036 C 4.684714 23.220356 3.374126 N 5.564553 23.648143 4.484131 H 4.887435 18.453242 2.939090 H 3.081671 21.803604 3.581448 H 4.220622 21.565902 4.759778 H 3.599826 19.067567 3.902660 H 5.782521 21.493227 1.181186 H 6.157229 19.846300 1.461238 H 5.261331 23.248820 2.450021 H 3.852208 23.919557 3.264770 H 3.915745 20.463762 2.048733 H 8.314089 21.907468 4.089819 H 6.312296 24.267584 4.180629 H 5.041224 24.149177 5.203007 H 8.118200 21.145092 1.992346 H 6.539819 19.692465 6.335685 H 5.437558 18.083049 5.242525 N 7.656055 22.896701 8.148246 N 7.864276 23.466488 9.085181 Structure 49 N2O, S=2: C 13.640612 8.890970 10.048002 C 14.865700 7.999129 9.695167 C 14.645046 6.496021 9.525388 C 14.270056 5.614929 10.644798 N 13.749784 5.979357 11.753036 Fe 13.135331 7.722994 12.566876 N 15.093093 8.050646 12.819204 C 16.074676 8.314085 12.035777 C 16.078053 8.356999 10.556215 O 12.227565 7.172174 14.398376 N 11.836994 7.743603 11.037548 C 12.270399 8.289831 9.966141 H 13.765113 9.342207 11.056584 H 13.670116 9.784968 9.414832 H 16.940413 7.752281 10.236660 H 16.405294 9.383278 10.317500 H 13.893153 6.310865 8.740224 H 15.560276 6.070368 9.091721 H 11.677019 8.330802 9.048552 H 14.423946 4.539431 10.502990 H 17.032062 8.576353 12.499952 H 15.295941 8.086553 13.818102 H 13.524941 5.257613 12.436366 H 10.903611 7.333391 11.064392 H 15.158805 8.308335 8.686380 N 11.508791 7.581042 15.272047 N 10.844140 7.919017 16.103344 Structure 50 N2O, S=2: C 5.699342 19.118026 4.798992 C 4.725710 19.314552 3.650560 C 4.766255 20.583380 2.792010 C 6.024677 20.818722 1.950992 C 7.396169 20.828247 2.566589 O 7.436654 21.729318 3.706439 Fe 6.128034 21.994600 5.227546 O 7.998862 22.360883 6.402568 N 5.601268 20.134633 5.874377 C 4.152925 21.794158 3.557642 C 4.598520 23.246272 3.302261 N 5.322457 23.712491 4.504872 H 4.876924 18.455421 2.987795 H 3.071169 21.740325 3.390862 H 4.109006 21.609539 4.663309 H 3.704594 19.201348 4.036966 H 5.887607 21.727961 1.358152 H 6.057852 20.009736 1.211022 H 8.129315 21.193828 1.839492 H 7.713687 19.837074 2.902720 H 5.276321 23.311820 2.452086 H 3.741187 23.893876 3.101944 H 5.502981 18.135510 5.248226 H 6.739743 19.105452 4.472557 H 4.014933 20.386601 2.018260 H 6.280045 19.944621 6.612172 H 4.682789 20.095587 6.318424 H 8.346112 21.861708 4.007191 H 6.056462 24.391401 4.308872 H 4.696427 24.136250 5.189115 N 8.415441 22.864918 7.411501 N 8.830144 23.325293 8.341090 Structure 51 N2O, S=2: C 14.082783 8.753216 9.234736 C 12.679448 9.084757 9.584527 N 12.202345 8.671859 10.696679 Fe 13.334017 7.655165 12.039388 N 13.891385 5.724530 11.719423 C 14.349225 5.339086 10.589142 C 14.581651 6.362601 9.536422 N 14.629165 7.713574 10.137637 C 15.986547 8.045567 10.611035 C 15.935623 8.782037 11.910290 O 14.920620 8.791779 12.599583 O 12.512639 7.777175 14.002754 H 14.658494 9.683739 9.339731 H 14.174038 8.468861 8.178771 H 16.551635 7.124800 10.821961 H 16.575284 8.589911 9.861332 H 13.732364 6.297634 8.841325 H 15.479533 6.142047 8.945004 H 12.096355 9.711293 8.901283 H 14.534435 4.283601 10.364817 H 16.844996 9.291794 12.270050 H 13.688599 5.011769 12.421106 H 11.248490 8.943723 10.936527 N 12.696621 8.434898 14.991102 N 12.843768 9.026254 15.927159 Structure 52 N2O, S=2: C 15.432050 8.918230 12.100428 C 15.782538 7.964035 10.997528 N 14.588978 7.620980 10.177517 C 14.847800 6.371085 9.430077 C 14.482243 5.196777 10.257575 N 13.745756 5.381819 11.288467 Fe 13.010740 7.179814 11.761183 F 14.397390 8.304274 12.868939 O 12.032466 6.839639 13.618235 N 12.198030 8.662338 10.676598 C 12.806920 9.221322 9.698878 C 14.153862 8.745367 9.317992 H 14.856332 9.587639 9.381149 H 14.149901 8.463827 8.256796 H 16.158272 7.033606 11.432940 H 16.574653 8.388301 10.366893 H 14.217959 6.326429 8.529774 H 15.886899 6.307755 9.080704 H 12.355743 10.048428 9.140077 H 14.812904 4.197361 9.956680 H 16.276905 9.082288 12.774614 H 13.459217 4.564050 11.828314 H 11.268519 9.006791 10.920579 H 15.030958 9.877513 11.760768 N 11.990092 7.281982 14.734698 N 11.929180 7.667166 15.781109 Structure 53 N2O, S=2: N 4.798352 23.400967 4.443109 C 3.881500 23.016471 3.530516 C 3.001498 23.927226 2.973548 C 3.060895 25.256325 3.386030 C 3.997473 25.635313 4.343104 C 4.858663 24.677985 4.851062 C 3.853908 21.549644 3.255376 N 5.201922 20.978111 3.408966 C 6.054286 21.251561 2.237110 C 7.500445 21.129407 2.639117 N 7.783788 21.995940 3.802193 C 7.994042 23.391912 3.387555 Fe 6.134421 22.029359 5.035121 O 7.193972 23.361692 6.736349 N 5.406747 20.402758 5.983138 C 5.334225 20.343355 7.323541 C 4.746135 19.266316 7.963649 C 4.214292 18.235564 7.195212 C 4.292730 18.306024 5.806542 C 4.903750 19.402795 5.225730 C 5.124580 19.550910 3.755289 C 8.959386 21.510328 4.540129 H 2.275341 23.600979 2.234399 H 2.378199 25.989284 2.963051 H 4.065657 26.660782 4.693838 H 5.615436 24.901994 5.596674 H 6.075524 19.077554 3.493406 H 3.888202 17.515154 5.181161 H 3.739052 17.381538 7.671627 H 4.704744 19.244264 9.048525 H 5.762803 21.185021 7.859024 H 3.445144 21.323477 2.264817 H 3.207900 21.070117 4.000550 H 4.344979 19.048813 3.172667 H 5.826716 22.268162 1.907824 H 5.813758 20.571644 1.411541 H 8.158327 21.391384 1.802718 H 7.741515 20.103897 2.927368 H 8.882630 23.455109 2.749235 H 7.127643 23.755239 2.833941 H 8.140161 24.003865 4.277721 H 9.833373 21.498479 3.878887 H 9.143249 22.173291 5.385191 H 8.769306 20.498535 4.905731 N 7.644963 23.391577 7.842394 N 8.071988 23.429782 8.877242 Structure 54 N2O, S=2: N 7.514783 22.321325 3.485105 C 8.782941 22.611840 3.814081 C 9.809809 22.481324 2.894333 C 9.510261 22.035445 1.611023 C 8.190625 21.737409 1.278641 C 7.208612 21.897186 2.239362 C 5.749262 21.691793 1.990563 N 5.092644 21.284521 3.241691 C 3.662917 21.628051 3.259304 C 3.506496 23.087389 3.541366 C 2.440320 23.853268 3.106037 C 2.366482 25.187402 3.500316 C 3.361739 25.717220 4.315282 C 4.408385 24.901007 4.710080 N 4.471719 23.617320 4.324279 Fe 6.012451 22.449364 4.830857 O 7.105850 23.803165 6.401374 N 5.555272 20.730008 5.786972 C 5.552091 20.651586 7.126587 C 5.181836 19.485600 7.775345 C 4.803872 18.383891 7.014555 C 4.811635 18.474593 5.624406 C 5.200301 19.664342 5.036000 C 5.330184 19.868927 3.561197 H 1.676281 23.412367 2.472032 H 1.536599 25.807773 3.170717 H 3.334127 26.752031 4.643284 H 5.218881 25.246954 5.344613 H 6.357513 19.634104 3.258406 H 4.523696 17.629624 5.005345 H 4.502819 17.457891 7.498386 H 5.189726 19.448809 8.860593 H 5.858003 21.549111 7.655807 H 3.173513 21.334623 2.324497 H 3.200377 21.056780 4.072878 H 4.657337 19.216754 2.994248 H 5.303216 22.645069 1.683136 H 5.566228 20.964486 1.192440 H 10.298250 21.918114 0.871083 H 8.943278 22.953351 4.832347 H 10.826924 22.724932 3.186422 H 7.927389 21.389708 0.283690 N 7.237866 24.104563 7.550177 N 7.373848 24.396354 8.622915 Structure 55 N2O, S=2: N 4.774670 23.280655 4.471283 C 3.827808 22.990415 3.552546 C 2.900073 23.937936 3.157600 C 2.935903 25.201623 3.739747 C 3.904364 25.482703 4.698939 C 4.815382 24.500007 5.039821 C 3.822746 21.580317 3.080662 N 5.175449 21.004609 3.162788 C 5.991561 21.472871 2.021293 C 7.448914 21.223519 2.300225 N 7.847097 21.955759 3.513825 C 8.250265 23.333383 3.219607 Fe 6.181760 21.946203 4.827130 O 7.368534 23.098416 6.632851 N 7.002620 20.213689 5.385917 C 6.416015 19.284712 6.151763 C 7.089928 18.141510 6.544367 C 8.402639 17.962124 6.119000 C 9.004525 18.940327 5.334659 C 8.281859 20.073801 4.996327 C 8.874985 21.240146 4.272630 C 5.068312 19.539945 3.154511 H 2.153722 23.684274 2.410237 H 2.212641 25.958922 3.446975 H 3.960991 26.454388 5.180425 H 5.599781 24.653242 5.774055 H 6.056341 19.087303 3.190101 H 10.032503 18.836685 4.998711 H 8.956318 17.070368 6.402044 H 6.590218 17.409255 7.171426 H 5.389917 19.474214 6.456402 H 3.423275 21.491517 2.064331 H 3.167592 20.995644 3.737347 H 4.550171 19.209802 2.247204 H 5.803956 22.543171 1.897815 H 5.674989 20.968266 1.100984 H 8.065536 21.531850 1.449024 H 7.630764 20.161139 2.470915 H 9.165037 23.339203 2.615363 H 7.456550 23.835403 2.663475 H 8.421862 23.861604 4.157742 H 9.699215 20.929844 3.620733 H 9.274948 21.933704 5.020485 H 4.502574 19.213533 4.027395 N 7.660424 22.720297 7.727498 N 7.942818 22.367107 8.752772 Structure 56 N2O, S=0: C 5.596109 -0.240132 1.232358 C 5.615909 -0.258812 -0.159488 C 4.474145 -0.621353 -0.860439 C 3.299646 -0.964535 -0.183040 C 3.296173 -0.961033 1.212316 C 4.437254 -0.596105 1.915504 C 2.100587 -1.342559 -0.978007 N 1.095713 -0.233885 -1.230299 C 1.785552 1.062297 -1.245976 C 0.877120 2.192598 -0.967445 C 1.177197 3.504211 -1.312259 C 0.356984 4.527515 -0.859148 C -0.735044 4.208460 -0.056951 C -0.988514 2.880034 0.229898 N -0.213112 1.890486 -0.239804 Fe -0.529266 -0.021306 -0.004996 N -0.774678 -1.932832 0.098378 C -0.239064 -2.727718 1.040388 C -0.389959 -4.101562 1.006995 C -1.109842 -4.677120 -0.035421 C -1.682675 -3.847057 -0.989851 C -1.509582 -2.474489 -0.885310 C -2.189313 -1.512054 -1.794053 N -1.676655 -0.138517 -1.645965 C -0.788895 0.236503 -2.746071 C 0.487279 -0.527015 -2.546834 N -2.215306 0.249016 0.846074 C -2.460679 0.093125 2.154147 C -3.726292 0.294893 2.680839 C -4.764525 0.658091 1.830699 C -4.501025 0.810723 0.472647 C -3.213556 0.605196 0.008616 C -2.784236 0.788078 -1.408926 O 0.516074 0.169180 1.888051 H -3.610676 0.630858 -2.110860 H -5.285923 1.089180 -0.224973 H -5.767933 0.816865 2.216857 H -3.886989 0.164988 3.746948 H -1.605824 -0.180631 2.762802 H -1.233782 0.005110 -3.721933 H -0.620016 1.312828 -2.698578 H -2.414485 1.807059 -1.553301 H -2.119904 -1.833969 -2.838141 H -3.253940 -1.511241 -1.538427 H -1.231214 -5.755229 -0.099005 H 0.323220 -2.216294 1.812402 H 0.062215 -4.707363 1.786493 H -2.271370 -4.253936 -1.807454 H 0.574570 5.561553 -1.113811 H -1.825773 2.587589 0.849920 H -1.386909 4.977614 0.345835 H 2.057428 3.712255 -1.913423 H 2.519508 1.027786 -0.430429 H 2.350763 1.199032 -2.172813 H 2.436239 -1.676265 -1.965247 H 1.547084 -2.159736 -0.521322 H 4.494682 -0.648149 -1.948409 H 2.396009 -1.230921 1.749754 H 6.524866 -0.001628 -0.697054 H 4.425691 -0.597899 3.002431 H 6.489775 0.038373 1.784987 H 1.208171 -0.314792 -3.343853 H 0.282090 -1.600382 -2.568769 N 1.154861 1.130763 2.195556 N 1.762069 2.020225 2.505161 Structure 57 N2O, S=0: C 2.192364 -1.787495 1.242397 N 1.445779 -1.335008 0.225818 C 1.711437 -1.724905 -1.034638 C 2.760719 -2.585473 -1.313522 C 3.540903 -3.062968 -0.266341 C 3.245464 -2.661857 1.031627 Fe 0.055054 -0.002139 0.350915 O -0.027165 -0.002447 2.508292 C 0.755814 -1.232656 -2.070955 N 0.092110 -0.002563 -1.620442 C 0.760943 1.224340 -2.072202 C 1.713386 1.719053 -1.034015 N 1.447586 1.328445 0.226072 C 2.191641 1.783699 1.243260 C 3.241939 2.661633 1.033679 C 3.537312 3.063729 -0.264089 C 2.759949 2.583298 -1.311989 N -1.313496 1.329377 0.117163 C -1.684616 2.305820 0.950297 C -2.673786 3.210229 0.588748 C -3.276226 3.098260 -0.659428 C -2.880924 2.074023 -1.518987 C -1.896006 1.204829 -1.091779 C -1.377012 0.000594 -1.830531 C -1.901531 -1.200820 -1.091001 N -1.318683 -1.328023 0.117599 C -1.694321 -2.302474 0.951190 C -2.688364 -3.201783 0.590610 C -3.291173 -3.087027 -0.657145 C -2.891186 -2.065070 -1.517271 H -1.181377 2.332163 1.911137 H -2.964761 3.989864 1.286466 H -4.048160 3.799968 -0.964348 H -3.328676 1.955353 -2.501449 H -1.664855 0.001033 -2.886066 H -3.338921 -1.944463 -2.499505 H -4.066894 -3.784830 -0.961407 H -2.982769 -3.979785 1.288713 H -1.190246 -2.331205 1.911529 H 1.916062 1.420243 2.227463 H 3.821248 3.013900 1.881894 H 4.363511 3.742131 -0.459947 H 2.957454 2.878667 -2.338669 H 2.958164 -2.880391 -2.340345 H 4.369402 -3.738302 -0.463065 H 3.826769 -3.011966 1.879381 H 1.260100 1.069452 -3.033075 H -0.004837 1.991793 -2.227366 H 1.250780 -1.082775 -3.034768 H -0.012823 -1.998683 -2.218856 H 1.916201 -1.424369 2.226536 N -1.011029 -0.000273 3.188372 N -1.915100 0.001691 3.850865 Structure 58 N2O, S=0: N 0.908035 1.260754 0.207456 C 1.551626 1.266148 -0.979368 C 2.544537 2.182370 -1.265681 C 2.903537 3.100165 -0.279329 C 2.282743 3.038147 0.963837 C 1.282541 2.100557 1.178850 C 1.151739 0.080096 -1.813405 C 1.676132 -1.101566 -1.035148 C 2.795922 -1.851553 -1.335422 C 3.202681 -2.826902 -0.426131 C 2.486145 -2.995571 0.753710 C 1.365869 -2.211032 0.988045 N 0.963409 -1.300408 0.094627 Fe -0.492658 -0.051726 0.202211 N -1.997119 -1.358519 -0.111355 C -1.849538 -2.623449 0.618154 N -1.898640 1.379129 -0.030884 C -2.010470 2.324384 1.088770 N -0.319447 -0.022840 -1.760101 C -0.815083 -1.311321 -2.263207 C -2.112331 -1.620550 -1.569870 O -0.756269 -0.169891 2.346652 C -1.460746 2.101487 -1.240818 C -1.048769 1.127587 -2.323612 C -3.215056 0.724171 -0.235443 C -3.192156 -0.643789 0.376830 H 3.341350 -1.675121 -2.257956 H 4.077423 -3.437649 -0.633572 H 2.789484 -3.726334 1.497641 H 0.777337 -2.282979 1.895532 H -1.926152 0.732329 -2.837409 H 1.547467 0.124489 -2.832358 H -0.444441 1.637111 -3.080470 H -0.069909 -2.071508 -2.027805 H -0.939065 -1.291537 -3.352056 H 3.036715 2.171627 -2.233924 H 3.676798 3.838680 -0.474069 H 2.568748 3.706831 1.770455 H 0.770793 1.988684 2.128800 H -2.918465 -1.008569 -1.972748 H -2.397922 -2.662590 -1.736926 H -2.263816 2.754978 -1.602358 H -0.625684 2.737155 -0.950749 H -3.101425 -0.580245 1.462543 H -4.102412 -1.203959 0.130614 H -4.006762 1.331847 0.210281 H -3.417808 0.681704 -1.305684 H -1.675696 -2.402917 1.670829 H -2.761117 -3.221563 0.510294 H -1.007018 -3.179994 0.209809 H -2.286281 1.778374 1.989775 H -1.056205 2.821247 1.245233 H -2.768935 3.079108 0.854110 N 0.021132 -0.188770 3.255198 N 0.723531 -0.210988 4.128901 Structure 59 N2O, S=2: C 1.149859 -1.932111 -0.366997 C 2.367961 -1.075346 -0.107480 N 1.922402 0.219471 0.484018 Fe 0.131661 0.016889 1.617501 O -1.515036 -0.219571 0.415623 C -2.268257 0.974827 0.115387 C -1.220365 2.033491 -0.140614 N -0.129261 1.964357 0.869406 C 1.155170 2.494870 0.347201 C 1.837363 1.387896 -0.425657 N 0.333129 -1.930826 0.870140 C -1.034626 -2.486943 0.733668 C -1.919338 -1.525598 -0.034967 O 0.169433 0.425897 3.703602 H 0.540821 -1.506580 -1.169089 H 1.426617 -2.951295 -0.657394 H -1.418835 -2.616133 1.749370 H -1.011764 -3.466841 0.242396 H 3.028040 -1.555590 0.620332 H 2.937813 -0.896194 -1.023473 H -2.972274 -1.699658 0.206530 H -1.784112 -1.576041 -1.120866 H 2.840168 1.682407 -0.753846 H 1.265340 1.087835 -1.307495 H -2.907934 1.194791 0.976555 H -2.888992 0.818745 -0.771559 H -0.767366 1.860489 -1.119206 H -1.666152 3.034275 -0.148125 H 1.764679 2.789935 1.206552 H 0.994582 3.378652 -0.278640 H 2.549992 0.462033 1.251025 H -0.397867 2.480231 1.706000 H 0.822407 -2.437462 1.606985 N -0.052085 0.003660 4.806072 N -0.246864 -0.358343 5.844537 Structure 60 N2O, S=2: C 1.481391 -2.025670 0.055088 C 2.545294 -0.956812 0.296914 N 1.931747 0.331826 0.711373 Fe 0.008173 0.024928 1.454632 O -1.914573 -0.237503 0.828601 C -2.504197 1.050451 0.517598 C -1.523382 1.874417 -0.274452 O -0.306821 1.838717 0.504257 C 0.901809 2.425898 -0.045413 C 1.821926 1.293322 -0.417197 O 0.244601 -1.345275 -0.225109 C -0.926051 -2.182302 -0.123492 C -2.091499 -1.243427 -0.205506 O 0.098527 -0.542288 3.465720 H 1.739639 -2.656928 -0.800830 H 1.343237 -2.645237 0.945454 H -0.899311 -2.723322 0.829041 H -0.945508 -2.893386 -0.956816 H 3.218593 -1.295209 1.086909 H 3.137768 -0.768802 -0.602640 H -3.034158 -1.767291 -0.017153 H -2.126521 -0.747455 -1.180137 H 2.817478 1.665434 -0.688565 H 1.421115 0.737698 -1.267927 H -2.722246 1.511881 1.485262 H -3.441662 0.905976 -0.027306 H -1.324468 1.461809 -1.269754 H -1.868272 2.910388 -0.361492 H 1.309713 3.068301 0.741670 H 0.656788 3.041431 -0.914296 H 2.479820 0.736099 1.471157 N -0.609459 -0.637390 4.434146 N -1.232824 -0.739776 5.354273 Structure 61 N2O, S=2: C 1.472264 -2.114965 0.159569 C 2.406113 -0.975149 -0.176088 N 1.965830 0.286813 0.490841 Fe 0.021552 0.078417 1.085307 N -1.965174 -0.162217 0.669092 C -2.466805 0.998086 -0.123083 C -1.522224 2.168698 0.014674 O -0.219657 1.623800 -0.331819 C 0.953146 2.450915 -0.099275 C 2.119987 1.520762 -0.333208 O 0.158637 -1.619201 -0.174661 C -0.975246 -2.394250 0.268968 C -2.167182 -1.496674 0.029102 O 0.183054 -0.292162 3.225503 H 1.699264 -2.991017 -0.456881 H 1.498280 -2.385416 1.220453 H -0.846067 -2.653640 1.325062 H -1.053253 -3.304723 -0.334326 H 3.432030 -1.221719 0.113590 H 2.385011 -0.797550 -1.253165 H -3.081978 -1.965083 0.404573 H -2.281019 -1.328370 -1.043641 H 3.064537 2.025143 -0.105216 H 2.135355 1.219962 -1.382545 H -3.475574 1.279607 0.195790 H -2.510036 0.692065 -1.170118 H -1.777461 2.973558 -0.682063 H -1.488776 2.572827 1.035795 H 0.922143 2.848418 0.924514 H 0.957151 3.284828 -0.808480 H 2.459617 0.389561 1.375911 H -2.388030 -0.166130 1.595866 N 0.153559 0.096578 4.361726 N 0.130470 0.434578 5.426116 Structure 62 N2O, S=2: C -0.116456 -0.251639 -0.198324 N 0.275448 -0.297553 1.224680 C -0.449479 0.749500 1.990275 C -1.948532 0.597482 2.036445 C -2.418998 -0.528624 2.919123 N -2.073099 -1.875624 2.423921 C -2.331408 -2.876005 3.494951 C -1.380240 -2.701726 4.651399 O -0.108179 -2.534752 4.015023 C 1.101870 -2.437008 4.776430 C 2.180360 -2.788003 3.784342 N 1.967936 -2.116102 2.478142 C 2.753888 -2.831511 1.457793 Fe -0.068999 -2.230237 1.950622 O -0.246184 -3.466206 0.078085 C 2.322044 -0.684677 2.527886 C 1.743055 -0.020432 1.313022 C -2.905884 -2.231746 1.263745 H -2.614155 -3.216148 0.901141 H -3.960255 -2.233788 1.560919 H -2.763762 -1.506783 0.466697 H 0.094110 0.750528 -0.586598 H 0.451113 -1.000990 -0.745800 H -1.173644 -0.470400 -0.304776 H 1.905234 1.061134 1.332903 H 2.204071 -0.406476 0.405366 H 2.599398 -2.384327 0.479047 H 3.815894 -2.792471 1.723629 H 2.415721 -3.865913 1.414595 H 1.907798 -0.258887 3.445485 H 3.409988 -0.556489 2.562917 H 3.173322 -2.539700 4.176909 H 2.147504 -3.862278 3.590862 H -1.365483 -3.601372 5.275160 H -1.593441 -1.833667 5.283938 H -3.371163 -2.796878 3.833225 H -2.189997 -3.863910 3.048643 H -1.969986 -0.407545 3.907448 H -3.507508 -0.486358 3.046552 H -2.341334 1.524690 2.468283 H -2.378776 0.542160 1.035426 H -0.038498 0.760504 3.005528 H -0.189022 1.707458 1.524036 H 1.182306 -1.426576 5.192612 H 1.090631 -3.159598 5.598568 N 0.128970 -4.503696 -0.388365 N 0.469787 -5.466567 -0.844647 Structure 63 N2O, S=1: C -0.275889 -0.604975 -0.216870 N 0.211917 -0.515520 1.167428 C -0.370239 0.652611 1.866255 C -1.863046 0.594712 2.079865 C -2.325072 -0.477051 3.036618 N -2.099367 -1.861585 2.568573 C -2.513910 -2.820614 3.626164 C -1.478923 -2.874734 4.707474 N -0.178942 -3.145886 4.062150 C -0.011679 -4.592509 3.843238 Fe -0.127146 -2.053707 2.402323 O 0.289842 -3.812233 0.645091 N 1.841427 -2.093654 2.677626 C 2.190106 -2.634721 4.009877 C 0.941270 -2.586401 4.848190 C 2.320903 -0.735680 2.397994 C 1.688400 -0.344498 1.094948 C -2.925193 -2.157794 1.388224 H 0.085423 -5.094451 4.811706 H -0.878452 -4.978097 3.310683 H 0.864206 -4.784958 3.228877 H -2.643219 -3.134069 0.996654 H -3.980860 -2.157972 1.680973 H -2.780718 -1.409784 0.617189 H 0.101277 0.250367 -0.788116 H 0.078772 -1.536635 -0.655611 H -1.359422 -0.590117 -0.245494 H 1.933234 0.684154 0.810689 H 2.049184 -1.005373 0.301822 H 2.022585 -0.084492 3.224466 H 3.414496 -0.703117 2.332072 H 2.992113 -2.049212 4.467592 H 2.555600 -3.655835 3.893125 H -1.715003 -3.651727 5.442077 H -1.407256 -1.928461 5.248611 H -3.495854 -2.538697 4.021934 H -2.616896 -3.794921 3.146074 H -1.805228 -0.355585 3.993658 H -3.396402 -0.360647 3.243211 H -2.151389 1.554615 2.522680 H -2.401379 0.546923 1.131962 H 0.133505 0.745877 2.836157 H -0.110293 1.550598 1.291520 H 0.688190 -1.546640 5.089036 H 1.057283 -3.122871 5.797183 H 2.191814 -2.713788 1.951474 N -0.134629 -4.825773 0.177682 N -0.534004 -5.776424 -0.261990 Structure 64 N2O, S=2: C 1.553074 1.493197 2.120393 N 1.438261 1.418912 0.657111 C 2.749377 1.112924 0.034813 C 3.317363 -0.254273 0.328171 C 2.583596 -1.409448 -0.309382 N 1.233038 -1.663422 0.238218 C 0.569265 -2.743523 -0.541380 C 0.037630 -2.200971 -1.836060 N -0.836384 -1.044569 -1.529026 C -2.189837 -1.505270 -1.179654 Fe -0.025510 -0.002945 0.157537 O -1.667009 -0.462937 1.924882 N -0.900831 1.635377 -0.902385 C -1.512144 1.201618 -2.186908 C -0.859811 -0.073588 -2.649259 C 0.211002 2.583384 -1.128565 C 0.985949 2.744313 0.149869 C -1.936617 2.227576 -0.040372 C 1.321313 -2.119959 1.634005 H -2.663093 -1.945057 -2.063882 H -2.122261 -2.246392 -0.385936 H -2.784405 -0.675331 -0.807390 H 0.314617 -2.248066 2.028375 H 1.867170 -3.069405 1.669494 H 1.844498 -1.388785 2.241879 H 2.221142 2.316996 2.395464 H 0.562914 1.653266 2.545580 H 1.953846 0.564605 2.515147 H 1.850219 3.400069 0.001464 H 0.363789 3.200893 0.918603 H -1.515393 2.509407 0.921185 H -2.364588 3.106708 -0.534447 H -2.711715 1.485069 0.141122 H 0.841461 2.179574 -1.927691 H -0.177267 3.549078 -1.473682 H -1.411600 1.987685 -2.941982 H -2.577723 1.049769 -2.017812 H -0.521918 -2.966522 -2.383753 H 0.843834 -1.856921 -2.487997 H 1.271784 -3.566860 -0.711740 H -0.245995 -3.124148 0.075461 H 2.484024 -1.227790 -1.384661 H 3.167842 -2.331058 -0.193723 H 4.329973 -0.261232 -0.090849 H 3.454368 -0.408205 1.399749 H 2.636688 1.240066 -1.048508 H 3.456121 1.882547 0.370654 H 0.179826 0.107099 -2.946989 H -1.377728 -0.498421 -3.517148 N -2.802983 -0.507994 2.295952 N -3.867114 -0.548940 2.643696