44
2-is1
Fe       0.001410000      1.330458000     -0.151434000
Fe       1.223558000     -0.859678000     -0.185685000
C       -0.536842000     -0.419209000      0.603201000
C        3.268094000     -0.613086000      0.372128000
C        3.121718000     -1.744774000     -0.469284000
H        2.396851000     -0.135762000      2.385877000
H        3.587045000     -1.890383000     -1.443008000
C        2.232929000     -2.656031000      0.188121000
H        1.919649000     -3.627460000     -0.193125000
C        1.850935000     -2.085881000      1.431278000
C        2.483117000     -0.816691000      1.543113000
H        3.869304000      0.268157000      0.152905000
C        1.440089000      0.708229000     -1.225902000
O        2.144957000      1.118187000     -2.073415000
H        0.425364000      3.901761000     -1.351948000
C        0.290317000      3.411876000     -0.388854000
C        1.316034000      2.903085000      0.448087000
H       -1.944321000      3.419865000     -0.122197000
H        2.383781000      2.932497000      0.235758000
C        0.713736000      2.330277000      1.604060000
H        1.233853000      1.870179000      2.440569000
C       -0.694732000      2.489620000      1.488130000
H       -1.437716000      2.153975000      2.208964000
C       -0.959908000      3.147435000      0.257375000
C       -1.064445000      1.103410000     -1.523713000
O       -1.766120000      1.048333000     -2.432408000
N       -1.742189000     -1.098063000      0.120885000
C        0.446145000     -1.608527000     -1.568975000
O        0.018639000     -2.144641000     -2.490678000
C       -1.804775000     -2.508887000      0.472569000
H       -1.909088000     -2.678673000      1.565913000
H       -0.898474000     -3.029780000      0.135926000
H       -2.672379000     -2.972801000     -0.019923000
C       -2.991873000     -0.420426000      0.470926000
H       -2.827676000      0.661196000      0.334485000
H       -3.260002000     -0.563279000      1.540659000
C       -4.137273000     -0.844671000     -0.401585000
H       -3.947914000     -0.788593000     -1.480960000
C       -5.334229000     -1.239463000      0.040978000
H       -6.142314000     -1.498443000     -0.649468000
H       -5.553412000     -1.312911000      1.112066000
H        1.180099000     -2.532984000      2.162047000
C       -0.524393000     -0.425454000      2.049978000
N       -0.560596000     -0.452920000      3.218080000
44
2-is2
Fe       1.319678000     -0.764290000     -0.093457000
Fe      -0.068606000      1.322335000      0.035686000
C       -0.603810000     -0.562150000      0.488635000
C        0.442801000      2.541207000     -1.635421000
C       -0.139565000      3.323376000     -0.610172000
H       -0.394650000      0.837784000     -2.852343000
H        0.336787000      4.144223000     -0.075902000
C       -1.469548000      2.827172000     -0.391817000
H       -2.190248000      3.222269000      0.323398000
C       -1.696362000      1.768153000     -1.308510000
C       -0.517643000      1.573608000     -2.062317000
H        1.453452000      2.658487000     -2.023826000
C        1.800423000      1.049816000      0.216136000
O        2.768711000      1.699033000      0.369063000
H        3.525793000     -2.584631000     -0.001611000
C        2.807942000     -2.129812000     -0.683427000
C        2.996545000     -0.927794000     -1.406290000
H        1.102748000     -3.580426000     -0.616682000
H        3.873343000     -0.284307000     -1.363873000
C        1.825441000     -0.706561000     -2.186889000
H        1.679450000      0.126156000     -2.870020000
C        0.911981000     -1.761575000     -1.938025000
H       -0.082528000     -1.853318000     -2.369696000
C        1.514504000     -2.650870000     -1.003769000
C        1.859740000     -1.111703000      1.538476000
O        2.315345000     -1.382094000      2.557718000
N       -1.741449000     -1.178620000     -0.206891000
C       -0.105974000      1.797431000      1.720908000
O       -0.135785000      2.210889000      2.792390000
C       -1.757153000     -2.635765000     -0.158638000
H       -1.796274000     -3.031443000      0.879172000
H       -0.879881000     -3.061847000     -0.649959000
H       -2.650917000     -3.001597000     -0.685145000
C       -3.038067000     -0.691347000      0.286815000
H       -2.944348000      0.389370000      0.473471000
H       -3.301767000     -1.143723000      1.266359000
C       -4.151980000     -0.932221000     -0.691466000
H       -3.947509000     -0.636952000     -1.729235000
C       -5.346750000     -1.444189000     -0.382773000
H       -6.132300000     -1.555842000     -1.135818000
H       -5.586521000     -1.765873000      0.636792000
H       -2.613979000      1.200995000     -1.421161000
C       -0.771713000     -0.831540000      1.905819000
N       -0.962775000     -1.076030000      3.032761000
44
2-is3
Fe       0.080466000      1.377304000      0.152237000
Fe       1.188826000     -0.823586000     -0.320499000
C       -0.586932000     -0.492776000      0.494622000
C        3.185745000     -1.054575000      0.444018000
C        3.010413000     -1.815902000     -0.740886000
H        2.141521000     -1.119890000      2.427772000
H        3.567768000     -1.702563000     -1.669426000
C        1.965095000     -2.762057000     -0.491232000
H        1.597787000     -3.507381000     -1.195910000
C        1.505417000     -2.571130000      0.837865000
C        2.255783000     -1.506838000      1.417442000
H        3.899104000     -0.242987000      0.577197000
C        1.764730000      0.957308000     -0.626179000
O        2.684470000      1.513288000     -1.100945000
N       -1.790611000     -1.018691000     -0.157004000
C        0.505486000     -0.899237000     -1.931260000
O        0.115879000     -0.971543000     -3.010353000
C       -1.763555000     -2.456452000     -0.391667000
H       -1.736494000     -3.046063000      0.550329000
H       -0.896631000     -2.743039000     -0.997310000
H       -2.673162000     -2.750516000     -0.936298000
C       -3.047272000     -0.659444000      0.506735000
H       -2.967995000      0.387840000      0.830967000
H       -3.212784000     -1.252735000      1.431476000
C       -4.241448000     -0.797842000     -0.393902000
H       -4.162543000     -0.308788000     -1.373603000
C       -5.371775000     -1.433296000     -0.072733000
H       -6.224264000     -1.464641000     -0.757478000
H       -5.489536000     -1.941551000      0.890800000
H        0.714936000     -3.135080000      1.328664000
C       -0.635716000     -0.814398000      1.904285000
N       -0.725901000     -1.085633000      3.037934000
H       -0.004084000      2.014293000     -2.693735000
C       -0.390095000      2.321649000     -1.722772000
C        0.226433000      3.259640000     -0.836640000
H       -2.239301000      1.099015000     -1.531290000
H        1.166095000      3.781859000     -1.005828000
C       -0.593815000      3.368120000      0.312285000
H       -0.402845000      4.004750000      1.175664000
C       -1.708991000      2.490947000      0.154006000
H       -2.527330000      2.383510000      0.862749000
C       -1.577424000      1.853733000     -1.115436000
C        0.781220000      1.565042000      1.746620000
O        1.245145000      1.778582000      2.776614000
42
3-is1
Fe       1.312297000     -0.155846000     -0.164524000
Fe      -1.225905000     -0.341655000     -0.179828000
C       -0.016297000      1.045880000      0.689947000
C       -1.835018000     -2.316082000      0.393810000
C       -2.813362000     -1.716509000     -0.437260000
H       -1.026227000     -1.724982000      2.399564000
H       -3.148154000     -2.079311000     -1.407923000
C       -3.273749000     -0.533133000      0.228562000
H       -4.036699000      0.151009000     -0.141698000
C       -2.589114000     -0.420743000      1.466858000
C       -1.689718000     -1.519222000      1.563604000
H       -1.281863000     -3.226384000      0.168630000
C        0.100184000     -1.167043000     -1.238979000
O        0.153165000     -2.007058000     -2.066429000
H        4.132706000      0.374648000     -0.229047000
C        3.394626000     -0.296522000      0.208654000
C        2.945979000     -1.517877000     -0.366884000
H        2.829172000      0.754448000      2.106862000
H        3.274755000     -1.945623000     -1.312502000
C        1.981792000     -2.076066000      0.513634000
H        1.445103000     -3.010990000      0.361369000
C        1.826859000     -1.198272000      1.617245000
H        1.167838000     -1.346423000      2.468264000
C        2.706857000     -0.091601000      1.432472000
C        1.702706000      1.652763000     -1.160092000
H        2.672904000      1.977546000     -0.776043000
C        1.645253000      0.637762000     -2.107539000
H        2.553727000      0.165763000     -2.488330000
H        0.788292000      0.577177000     -2.783475000
C        0.583330000      2.641115000     -0.968195000
H       -0.171540000      2.532652000     -1.772184000
H        0.957718000      3.677670000     -1.035891000
N        0.032693000      2.418246000      0.340216000
C       -1.002765000      3.324621000      0.778526000
H       -1.953533000      3.184324000      0.222473000
H       -0.673189000      4.364599000      0.632574000
H       -1.211390000      3.181571000      1.848676000
C       -0.110050000      0.961854000      2.128571000
N       -0.161645000      0.915848000      3.293880000
H       -2.726111000      0.365593000      2.206004000
C       -1.699362000      0.645870000     -1.536838000
O       -2.163908000      1.167346000     -2.457249000
42
3-is2
Fe       1.288561000     -0.400564000      0.023902000
Fe      -1.241519000     -0.274019000     -0.270472000
C       -0.043238000      1.107179000      0.497208000
C       -2.233810000     -1.963464000      0.582975000
C       -3.078711000     -1.326577000     -0.356183000
H       -1.312082000     -1.209921000      2.483900000
H       -3.500754000     -1.780136000     -1.251294000
C       -3.326665000      0.010253000      0.116444000
H       -3.954885000      0.756405000     -0.367701000
C       -2.630975000      0.185714000      1.325622000
C       -1.926493000     -1.026216000      1.606371000
H       -1.860376000     -2.984399000      0.518565000
C        0.036667000     -1.493483000     -0.916914000
O        0.077578000     -2.457813000     -1.600310000
C       -0.772595000      1.001038000     -1.957477000
H        0.219872000      0.703921000     -2.295540000
C       -1.822680000      0.199859000     -2.330892000
H       -1.642767000     -0.673422000     -2.962537000
H       -2.850919000      0.564488000     -2.306852000
C       -0.837167000      2.373171000     -1.375226000
H       -1.888607000      2.673401000     -1.183829000
H       -0.408351000      3.115455000     -2.073614000
N       -0.074323000      2.354481000     -0.145160000
C        0.052242000      3.614406000      0.550724000
H       -0.888814000      3.927565000      1.046023000
H        0.332040000      4.400845000     -0.166472000
H        0.839160000      3.561857000      1.314829000
C        0.060202000      1.242539000      1.925912000
N        0.147863000      1.340432000      3.087056000
H       -2.621867000      1.086761000      1.935911000
C        1.100699000     -1.375122000      1.449342000
O        1.098676000     -2.073337000      2.370617000
H        3.040085000      1.762377000      0.802604000
C        2.961971000      0.909329000      0.130826000
C        2.477639000      0.927762000     -1.208656000
H        3.763290000     -0.777272000      1.368325000
H        2.103547000      1.807886000     -1.727405000
C        2.553846000     -0.387162000     -1.732588000
H        2.245142000     -0.700070000     -2.729564000
C        3.082539000     -1.238570000     -0.723537000
H        3.266528000     -2.308229000     -0.810418000
C        3.341836000     -0.427915000      0.426077000
42
3-is3
Fe      -1.531632000      0.207027000      0.084180000
Fe       0.917426000     -0.739187000     -0.185540000
C        1.741475000      0.945531000     -0.087757000
C        1.071527000     -2.602474000      0.880536000
C        2.321600000     -1.925690000      0.875818000
H       -0.181117000     -3.422752000     -0.787736000
H        2.867332000     -1.579596000      1.751348000
C        2.728118000     -1.782685000     -0.484374000
H        3.644719000     -1.312072000     -0.837965000
C        1.728828000     -2.375097000     -1.303377000
H        1.746773000     -2.424935000     -2.390644000
C        0.709100000     -2.891181000     -0.461499000
H        0.494576000     -2.860840000      1.767173000
C       -0.110979000     -0.191951000      1.288926000
O        0.017225000     -0.164154000      2.467030000
H       -4.164251000      1.252982000     -0.350965000
C       -3.613901000      0.325633000     -0.195749000
C       -3.317973000     -0.279089000      1.074987000
H       -3.160104000     -0.345798000     -2.282021000
H       -3.592068000      0.116269000      2.052469000
C       -2.603444000     -1.474855000      0.827658000
H       -2.226009000     -2.159959000      1.585249000
C       -2.465966000     -1.625689000     -0.587837000
H       -1.993192000     -2.455384000     -1.104433000
C       -3.101894000     -0.524356000     -1.209323000
C       -1.471362000      1.783310000      0.784396000
O       -1.500428000      2.825364000      1.284236000
N        1.382271000      2.120141000     -0.590960000
C        2.098290000      3.374541000     -0.393573000
H        2.331090000      3.821675000     -1.371537000
H        1.465901000      4.079039000      0.168421000
H        3.031114000      3.211426000      0.156727000
C        2.957214000      0.985687000      0.684880000
N        3.925870000      0.947198000      1.330785000
C       -0.613658000      0.999471000     -1.588026000
C        0.220978000     -0.146780000     -1.987671000
H       -1.462404000      1.238172000     -2.247815000
H        1.094396000      0.102015000     -2.619717000
H       -0.350056000     -0.958865000     -2.458256000
C        0.207573000      2.256099000     -1.458070000
H       -0.377287000      3.114891000     -1.091276000
H        0.595430000      2.556278000     -2.452266000
42
3-is4
Fe      -1.570834000     -0.135360000      0.045001000
Fe       1.101347000     -0.574996000     -0.152453000
C        1.562512000      1.243588000     -0.092543000
C        1.514570000     -2.303362000      1.065856000
C        2.596577000     -1.383076000      1.106853000
H        0.605154000     -3.450611000     -0.633305000
H        2.970239000     -0.870048000      1.990989000
C        3.089034000     -1.236103000     -0.224114000
H        3.919696000     -0.606202000     -0.539133000
C        2.313774000     -2.075879000     -1.071543000
H        2.445449000     -2.186401000     -2.146381000
C        1.347645000     -2.741912000     -0.276064000
H        0.915764000     -2.621239000      1.918435000
C       -0.100054000     -0.096769000      1.256664000
O        0.062890000      0.124287000      2.408199000
N        0.946183000      2.279059000     -0.639921000
C        1.346219000      3.672862000     -0.495216000
H        1.518980000      4.112015000     -1.489165000
H        0.542631000      4.239783000     -0.000600000
H        2.262769000      3.756609000      0.098608000
C        2.728444000      1.583548000      0.681043000
N        3.673731000      1.783212000      1.331175000
C       -0.652421000      0.649643000     -1.649226000
C        0.505134000     -0.192557000     -2.023259000
H       -1.481619000      0.614016000     -2.375503000
H        1.300713000      0.306484000     -2.604789000
H        0.217274000     -1.128511000     -2.522052000
C       -0.228372000      2.091839000     -1.494713000
H       -1.021971000      2.745373000     -1.101661000
H        0.046846000      2.512907000     -2.482806000
C       -1.539384000     -1.753345000     -0.583324000
O       -1.706212000     -2.822345000     -0.999196000
H       -1.994243000      2.440279000      1.356012000
C       -2.500178000      1.545774000      0.996033000
C       -2.751608000      0.356342000      1.752862000
H       -3.075161000      2.077714000     -1.105110000
H       -2.424623000      0.173625000      2.774201000
C       -3.455200000     -0.552648000      0.935182000
H       -3.789542000     -1.548432000      1.224356000
C       -3.656379000      0.068430000     -0.344869000
H       -4.174265000     -0.367094000     -1.198461000
C       -3.082022000      1.359883000     -0.286408000
42
4-is1
Fe       0.176817000      1.279868000      0.079031000
Fe      -1.242454000     -0.766789000      0.105678000
C        0.529955000     -0.511372000     -0.311102000
C       -3.357125000     -0.792993000     -0.219084000
C       -2.889656000     -2.080707000      0.127736000
H       -2.849343000      0.548133000     -1.939131000
H       -3.185742000     -2.654244000      1.004485000
C       -1.938027000     -2.492888000     -0.858315000
H       -1.423667000     -3.451192000     -0.880642000
C       -1.824150000     -1.444604000     -1.816351000
C       -2.693051000     -0.393710000     -1.418372000
H       -4.076957000     -0.199082000      0.341785000
C       -1.452197000      0.774690000      1.094200000
O       -2.130274000      1.350521000      1.862817000
H        0.121123000      4.015294000      0.926029000
C        0.169169000      3.384135000      0.039785000
C       -0.930091000      2.914823000     -0.716772000
H        2.384374000      3.061080000     -0.230469000
H       -1.980273000      3.108828000     -0.503748000
C       -0.427144000      2.122940000     -1.793045000
H       -1.015758000      1.630505000     -2.562878000
C        0.988908000      2.107675000     -1.706039000
H        1.660998000      1.599241000     -2.394985000
C        1.366184000      2.868747000     -0.567525000
C        1.072798000      1.134057000      1.571417000
O        1.710949000      1.098712000      2.529067000
N        1.562354000     -1.224269000     -0.670840000
C       -0.613548000     -1.585531000      1.685728000
N       -0.218474000     -2.121910000      2.649465000
C        1.470563000     -2.667941000     -0.899570000
H        2.436583000     -3.131839000     -0.660342000
H        1.227856000     -2.876988000     -1.952653000
H        0.698764000     -3.089142000     -0.247986000
C        2.909848000     -0.653252000     -0.865316000
H        2.806862000      0.434971000     -0.777337000
H        3.247126000     -0.884583000     -1.888741000
C        3.897325000     -1.153278000      0.148336000
H        3.624977000     -0.988348000      1.197977000
C        5.060213000     -1.735485000     -0.154697000
H        5.761506000     -2.045590000      0.625068000
H        5.359088000     -1.914753000     -1.193207000
H       -1.183358000     -1.444789000     -2.697200000
42
4-is2
Fe       1.330123000     -0.655206000     -0.014255000
Fe      -0.275004000      1.241840000      0.113658000
C       -0.530076000     -0.577297000      0.148539000
C       -0.145520000      3.289830000     -0.460754000
C       -1.464176000      2.991620000     -0.033440000
H        1.082398000      2.434179000     -2.127834000
H       -1.976741000      3.442986000      0.814373000
C       -1.998868000      1.982117000     -0.882326000
H       -3.006818000      1.576757000     -0.831096000
C       -0.997600000      1.641277000     -1.838000000
C        0.144037000      2.447082000     -1.575173000
H        0.531210000      4.011329000     -0.006325000
C        1.503432000      1.207248000      0.616775000
O        2.398371000      1.861808000      1.008009000
H        4.052528000     -1.517046000      0.174290000
C        3.223524000     -1.408974000     -0.524027000
C        2.956060000     -0.284173000     -1.337522000
H        2.143059000     -3.376807000     -0.323236000
H        3.535572000      0.637228000     -1.363359000
C        1.780260000     -0.557461000     -2.100212000
H        1.322024000      0.106316000     -2.829062000
C        1.325508000     -1.860114000     -1.764255000
H        0.451332000     -2.356493000     -2.182444000
C        2.202081000     -2.389159000     -0.779400000
C        1.445510000     -1.174634000      1.650681000
O        1.559750000     -1.581551000      2.721057000
N       -1.496967000     -1.444028000      0.285423000
C       -0.695378000      1.211857000      1.953449000
N       -0.987140000      1.193243000      3.087809000
C       -1.291625000     -2.891559000      0.303639000
H       -1.822542000     -3.360885000     -0.537852000
H       -1.689742000     -3.306870000      1.242007000
H       -0.223622000     -3.111517000      0.234860000
C       -2.899955000     -1.041301000      0.494116000
H       -2.886698000      0.031661000      0.725589000
H       -3.277159000     -1.570815000      1.383725000
C       -3.767119000     -1.330617000     -0.696004000
H       -3.431392000     -0.902024000     -1.648647000
C       -4.897896000     -2.039491000     -0.652111000
H       -5.509374000     -2.191416000     -1.545981000
H       -5.259571000     -2.486557000      0.280220000
H       -1.096977000      0.903405000     -2.632706000
42
4-is3
Fe      -0.357112000      1.230535000      0.222100000
Fe       1.370297000     -0.543950000     -0.193065000
C       -0.445850000     -0.625365000      0.081244000
C        3.333739000     -0.568977000      0.673836000
C        3.241381000     -1.504843000     -0.380472000
H        2.203191000     -0.394933000      2.609335000
H        3.828351000     -1.499418000     -1.297308000
C        2.222916000     -2.452781000     -0.040789000
H        1.929538000     -3.311261000     -0.641576000
C        1.702340000     -2.090924000      1.232725000
C        2.375004000     -0.921472000      1.672397000
H        4.005152000      0.287094000      0.708858000
C        1.599947000      1.269867000     -0.264506000
O        2.354632000      2.151595000     -0.438185000
N       -1.358698000     -1.560057000      0.142408000
C        1.083960000     -0.626221000     -2.056852000
N        0.914250000     -0.706265000     -3.213694000
C       -1.131006000     -2.916235000     -0.357805000
H       -2.049550000     -3.272664000     -0.844629000
H       -0.885849000     -3.604457000      0.466274000
H       -0.318722000     -2.901199000     -1.090394000
C       -2.668125000     -1.370454000      0.795523000
H       -2.634910000     -0.390623000      1.288925000
H       -2.761011000     -2.135528000      1.584171000
C       -3.829688000     -1.460655000     -0.150506000
H       -3.818719000     -0.769779000     -1.001669000
C       -4.858428000     -2.298545000      0.001733000
H       -5.698280000     -2.301474000     -0.698693000
H       -4.903599000     -3.006465000      0.836268000
H        0.920662000     -2.612949000      1.781927000
H        0.288999000      3.981267000     -0.355533000
C       -0.482824000      3.228783000     -0.504468000
C       -1.562032000      2.946958000      0.372475000
H        0.116113000      2.253705000     -2.440686000
H       -1.774047000      3.459724000      1.310610000
C       -2.322954000      1.871704000     -0.176799000
H       -3.235844000      1.462233000      0.249343000
C       -1.706684000      1.490923000     -1.405007000
H       -2.028198000      0.696241000     -2.076055000
C       -0.576354000      2.322671000     -1.603468000
C       -0.135043000      1.211241000      1.952824000
O       -0.036723000      1.228344000      3.100988000
42
4-is4
Fe       1.393644000     -0.541758000     -0.234231000
Fe      -0.360238000      1.197908000      0.194594000
C       -0.452429000     -0.626945000      0.019929000
C       -0.485428000      3.234964000     -0.469785000
C       -1.555274000      2.938302000      0.403220000
H        0.105416000      2.325698000     -2.439746000
H       -1.750589000      3.418432000      1.360581000
C       -2.321656000      1.877629000     -0.167201000
H       -3.232972000      1.459363000      0.254131000
C       -1.711288000      1.520643000     -1.406559000
C       -0.576538000      2.351085000     -1.590911000
H        0.286716000      3.984453000     -0.305895000
C        1.465900000      1.416941000      0.167375000
O        2.343421000      2.191039000      0.259314000
N       -1.355276000     -1.571799000      0.073834000
C       -0.360169000      1.012650000      2.073469000
N       -0.382981000      0.911055000      3.240655000
C       -1.126209000     -2.930470000     -0.417122000
H       -2.055408000     -3.303901000     -0.869597000
H       -0.844472000     -3.604217000      0.407442000
H       -0.338718000     -2.921184000     -1.176127000
C       -2.664147000     -1.386270000      0.731704000
H       -2.621497000     -0.417941000      1.246516000
H       -2.760341000     -2.166836000      1.504507000
C       -3.824752000     -1.453415000     -0.216702000
H       -3.813189000     -0.742486000     -1.051330000
C       -4.853518000     -2.295199000     -0.086158000
H       -5.692585000     -2.282059000     -0.787380000
H       -4.899480000     -3.021977000      0.732147000
H       -2.050166000      0.750096000     -2.097688000
H        4.108728000      0.194762000      0.411278000
C        3.390980000     -0.617101000      0.510158000
C        3.170715000     -1.656633000     -0.424799000
H        2.360290000     -0.154945000      2.458269000
H        3.704046000     -1.794807000     -1.364974000
C        2.120460000     -2.492492000      0.068605000
H        1.751513000     -3.395057000     -0.412927000
C        1.700054000     -1.959885000      1.321344000
H        0.914153000     -2.357474000      1.961403000
C        2.473180000     -0.802148000      1.590154000
C        1.257615000     -0.376652000     -1.966498000
O        1.186935000     -0.307871000     -3.114665000
42
3-4-int1
Fe      -1.370741000     -0.400897000     -0.274535000
Fe       0.710324000      0.968669000     -0.148237000
C        0.254155000     -0.584709000      0.910017000
C        0.447729000      3.008730000     -0.478549000
C        1.785296000      2.646165000     -0.784122000
H       -0.738613000      2.850022000      1.423320000
H        2.279482000      2.751380000     -1.749059000
C        2.368242000      2.117966000      0.413841000
H        3.384229000      1.735708000      0.506691000
C        1.401189000      2.160709000      1.447283000
C        0.195814000      2.686816000      0.890962000
H       -0.274130000      3.431450000     -1.175872000
C       -0.467574000      0.670859000     -1.575249000
O       -0.643613000      1.005603000     -2.694800000
H       -3.576533000     -2.192689000     -0.473294000
C       -3.304208000     -1.187421000     -0.152349000
C       -3.342238000     -0.015073000     -0.966141000
H       -2.752894000     -1.490344000      2.005740000
H       -3.624195000      0.029535000     -2.016787000
C       -2.917282000      1.072982000     -0.159240000
H       -2.818671000      2.107250000     -0.486208000
C       -2.629731000      0.579317000      1.145922000
H       -2.283120000      1.165078000      1.994123000
C       -2.875651000     -0.820414000      1.156851000
C       -0.924457000     -1.852641000     -1.121572000
O       -0.700771000     -2.845551000     -1.666567000
C        3.553868000     -1.165435000     -0.271358000
H        3.859526000     -0.575156000      0.599629000
C        4.468832000     -1.803884000     -1.005943000
H        5.534673000     -1.737794000     -0.770849000
H        4.185613000     -2.415117000     -1.869677000
C        2.077504000     -1.222531000     -0.539967000
H        1.883049000     -1.941735000     -1.361685000
H        1.774102000     -0.234847000     -1.018378000
N        1.283713000     -1.500975000      0.633179000
C        1.393732000     -2.796726000      1.264426000
H        1.966328000     -2.771815000      2.209116000
H        1.904348000     -3.495456000      0.584074000
H        0.394374000     -3.210526000      1.479557000
C       -0.058778000     -0.521507000      2.308700000
N       -0.322093000     -0.456809000      3.456801000
H        1.538351000      1.817849000      2.471651000
42
3-4-int2
Fe       1.016900000     -1.126215000      0.058126000
Fe       0.318125000      1.315602000      0.056649000
C       -0.655576000     -0.263243000      0.790119000
C        0.907808000      2.101264000     -1.825687000
C        0.913180000      3.119407000     -0.841953000
C       -0.425038000      3.234659000     -0.337102000
C       -1.243149000      2.304601000     -1.027862000
C       -0.419614000      1.592810000     -1.942177000
C        2.066716000      0.374750000      0.060509000
O        3.176857000      0.768312000     -0.004987000
C        1.382027000     -3.195375000     -0.061850000
C        2.423700000     -2.462323000     -0.700210000
C        1.823523000     -1.710349000     -1.754931000
C        0.422959000     -1.986613000     -1.760843000
C        0.155366000     -2.924869000     -0.723849000
C       -4.118022000     -0.012259000     -0.296798000
C       -5.256047000     -0.580038000     -0.704420000
C       -2.753091000     -0.622390000     -0.453833000
N       -1.986922000     -0.628125000      0.780071000
C       -2.489236000     -1.525658000      1.802988000
C        0.144853000     -0.789378000      1.837569000
N        1.177071000     -1.239363000      2.241178000
C        0.659780000      1.850279000      1.687406000
O        0.865329000      2.310851000      2.724075000
H       -3.587986000     -1.492289000      1.809626000
H       -2.129769000     -1.210494000      2.793964000
H       -2.850982000     -1.651408000     -0.851034000
H       -2.176516000     -0.062160000     -1.198420000
H       -4.146071000      0.977027000      0.178002000
H       -6.218946000     -0.073023000     -0.595088000
H       -5.266331000     -1.571776000     -1.170213000
H        1.500213000     -3.825732000      0.819120000
H       -0.815786000     -3.343761000     -0.465360000
H        3.477904000     -2.467948000     -0.428153000
H        2.344086000     -1.040805000     -2.438510000
H       -0.304626000     -1.575672000     -2.458281000
H       -0.761963000      3.936415000      0.425278000
H        1.775146000      3.701529000     -0.519683000
H        1.773072000      1.759130000     -2.390971000
H       -0.739563000      0.822021000     -2.640201000
H       -2.312584000      2.178156000     -0.876795000
H       -2.179322000     -2.575815000      1.638649000
42
5-cis
Fe       0.849478000     -0.739815000     -0.205212000
Fe      -1.423767000      0.322429000     -0.103180000
C       -0.001249000      0.162781000      1.219538000
C       -2.729198000     -0.746933000     -1.379359000
C       -3.359260000      0.423080000     -0.900530000
H       -1.944575000     -2.547709000     -0.292355000
H       -3.733972000      1.245008000     -1.509387000
C       -3.412590000      0.340827000      0.537324000
H       -3.848004000      1.083498000      1.204693000
C       -2.846562000     -0.902373000      0.920556000
C       -2.411869000     -1.568587000     -0.251940000
H       -2.518923000     -0.978136000     -2.422402000
C        0.049906000      0.251513000     -1.509281000
O        0.068740000      0.623264000     -2.628261000
H        3.674444000     -1.201565000     -0.240378000
C        2.718169000     -1.699264000     -0.398778000
C        2.023057000     -1.774106000     -1.627072000
H        2.213503000     -2.493189000      1.647092000
H        2.347540000     -1.355896000     -2.578481000
C        0.788983000     -2.463028000     -1.384360000
H        0.024782000     -2.674972000     -2.131287000
C        0.749329000     -2.837005000     -0.011800000
H       -0.042137000     -3.392785000      0.488273000
C        1.938918000     -2.360187000      0.601861000
C        2.824574000      2.496822000      0.019204000
H        3.578580000      2.724836000      0.781122000
C        3.164295000      2.562105000     -1.271504000
H        4.179346000      2.828600000     -1.580074000
H        2.439847000      2.354302000     -2.065932000
C        1.436386000      2.168954000      0.492720000
H        0.749979000      2.296937000     -0.345489000
H        1.137384000      2.870655000      1.292972000
N        1.294657000      0.783008000      1.010989000
C        2.292186000      0.548777000      2.067962000
H        2.206658000      1.319492000      2.852304000
H        3.302306000      0.586539000      1.641881000
H        2.142577000     -0.434193000      2.522852000
C       -0.294463000     -0.279151000      2.538487000
N       -0.593386000     -0.651168000      3.605351000
H       -2.728645000     -1.260685000      1.941510000
C       -1.412551000      2.065280000     -0.160178000
O       -1.602047000      3.204410000     -0.186764000
42
5-trans
Fe       1.474977000      0.062287000     -0.082432000
Fe      -0.931713000     -0.700181000     -0.254517000
C       -0.010827000      0.115004000      1.180749000
C       -1.113272000     -2.461838000     -1.361996000
C       -2.214344000     -1.599548000     -1.679763000
H       -0.491315000     -3.422355000      0.569705000
H       -2.438980000     -1.179852000     -2.659017000
C       -2.923595000     -1.355370000     -0.482218000
H       -3.792306000     -0.705741000     -0.378450000
C       -2.290065000     -2.084845000      0.572688000
H       -2.612637000     -2.121646000      1.612097000
C       -1.176026000     -2.775456000      0.025215000
H       -0.365321000     -2.824281000     -2.066644000
C        0.042985000      0.071113000     -1.579123000
O        0.128719000      0.370336000     -2.712659000
N       -1.162687000      0.935388000      0.897904000
C       -1.030721000      2.279557000      0.299197000
H       -0.858981000      3.020952000      1.099739000
H       -0.140448000      2.261424000     -0.336412000
C        0.155387000     -0.374210000      2.502779000
N        0.360849000     -0.797584000      3.572890000
C       -2.231968000      0.946358000      1.907473000
H       -2.350058000     -0.043515000      2.357444000
C        1.721598000     -1.647059000      0.105284000
O        2.003225000     -2.762415000      0.220566000
H        1.596562000      2.649636000     -1.496133000
C        2.164516000      1.942475000     -0.893112000
C        2.939918000      0.855902000     -1.403065000
H        1.807519000      2.648890000      1.201745000
H        3.051133000      0.581878000     -2.450681000
C        3.554916000      0.215075000     -0.296788000
H        4.219952000     -0.646613000     -0.349309000
C        3.137874000      0.871960000      0.901968000
H        3.435366000      0.611907000      1.916449000
C        2.286035000      1.948591000      0.518965000
C       -2.221030000      2.658014000     -0.527541000
H       -2.506828000      1.929948000     -1.296956000
C       -2.891213000      3.807238000     -0.411961000
H       -3.721985000      4.050933000     -1.080137000
H       -2.629665000      4.551298000      0.348180000
H       -1.993270000      1.672738000      2.701993000
H       -3.177283000      1.243887000      1.435737000
