59
Heptet Parent
Fe                 0.224913   -0.153445    0.010726
N                 0.054646    0.123523    2.112242
C                 1.173204    0.222572    2.850346
C                 1.095628    0.383689    4.231391
C                -0.165153    0.440270    4.821846
C                -1.314896    0.339236    4.041103
C                -1.168838    0.179558    2.665337
H                -2.294527    0.382611    4.496733
H                -0.251923    0.564188    5.894339
H                 1.989600    0.463683    4.834247
H                 0.074788   -2.556910    2.007682
H                 3.071936   -0.227726   -1.138862
H                 0.074241    2.850295    0.838714
H                -2.400832   -0.354032   -1.568480
N                 2.239299   -0.015767    0.731394
C                -2.274283    0.055138    1.692449
N                 0.268891   -2.284853   -0.032406
N                 0.416804   -0.588593   -1.950237
C                 3.293866   -0.097245   -0.086635
C                 0.402207   -2.853743   -1.269902
N                 0.262959    1.750873   -0.905229
C                 4.598198   -0.020221    0.389505
H                 5.429400   -0.089154   -0.300201
C                 2.421213    0.145436    2.062845
N                -1.880036   -0.101593    0.407101
C                 0.487586   -1.904220   -2.361379
C                 0.178684   -3.068965    1.058761
C                 0.391600    1.753799   -2.272967
C                 4.798089    0.144810    1.756967
H                 5.800544    0.207854    2.162834
C                 0.482667    0.443383   -2.869454
C                 0.446283   -4.247999   -1.405868
H                 0.552783   -4.690845   -2.387804
C                 0.697159   -1.170435   -4.645532
H                 0.807305   -1.399571   -5.698077
C                -4.571976   -0.041433    1.018526
H                -5.627415   -0.016747    1.261796
C                -3.621991    0.089934    2.030063
H                -3.929556    0.216893    3.059173
C                 0.424155    2.969422   -2.974351
H                 0.523460    2.965292   -4.052241
C                 0.171069    2.920455   -0.238669
C                 0.624128    0.160750   -4.220817
H                 0.678301    0.966224   -4.942606
C                 0.626807   -2.210574   -3.702340
H                 0.681548   -3.242737   -4.024393
C                -2.789435   -0.229204   -0.564912
C                 0.199052    4.141885   -0.879146
H                 0.122215    5.056050   -0.304729
C                 3.697117    0.228574    2.607728
H                 3.834327    0.355850    3.673033
C                 0.328151    4.160882   -2.281606
H                 0.352381    5.103377   -2.816190
C                -4.154153   -0.204254   -0.299051
H                -4.863890   -0.310192   -1.109205
C                 0.215721   -4.447667    0.984700
H                 0.139807   -5.040541    1.887119
C                 0.353160   -5.046019   -0.279436
H                 0.386209   -6.125121   -0.374141
59
Quintet Parent
Fe                -0.004815    0.008333   -0.004123
N                -0.012976    0.014272    2.176571
C                 1.151321   -0.044385    2.837316
C                 1.173684   -0.118528    4.231655
C                -0.037550   -0.124505    4.916024
C                -1.237833   -0.050432    4.214120
C                -1.188461    0.021787    2.822118
H                -2.180898   -0.048519    4.742907
H                -0.046875   -0.183142    5.997859
H                 2.106625   -0.168838    4.775568
H                -0.510295   -2.509076    1.897617
H                 2.924847    0.208219   -1.240928
H                -0.603834    3.070322    0.357761
H                -2.843559    0.314806   -1.299985
N                 2.126332    0.080618    0.651615
C                -2.378574    0.111440    1.940404
N                 0.114822   -2.222747   -0.042719
N                 0.578611   -0.555502   -2.022329
C                 3.163985    0.128360   -0.187663
C                 0.564813   -2.785724   -1.184952
N                 0.026002    1.866186   -1.188259
C                 4.486420    0.077443    0.243663
H                 5.293184    0.120350   -0.477362
C                 2.359946   -0.016658    1.978362
N                -2.111019    0.166857    0.617818
C                 0.812512   -1.844803   -2.304206
C                -0.149143   -3.006442    1.005937
C                 0.420288    1.776402   -2.476537
C                 4.733051   -0.029799    1.608452
H                 5.747508   -0.075170    1.986866
C                 0.737323    0.404969   -2.945746
C                 0.768132   -4.161089   -1.290571
H                 1.132858   -4.598547   -2.210045
C                 1.428915   -1.241720   -4.539928
H                 1.767584   -1.512822   -5.532789
C                -4.735971    0.246950    1.509067
H                -5.760017    0.276438    1.862383
C                -3.686592    0.147136    2.419123
H                -3.889217    0.100510    3.480649
C                 0.509223    2.904885   -3.289231
H                 0.828038    2.822255   -4.319464
C                -0.291234    3.060935   -0.680508
C                 1.170623    0.091643   -4.233888
H                 1.304028    0.859497   -4.983240
C                 1.248653   -2.226941   -3.574555
H                 1.441878   -3.263684   -3.812353
C                -3.120276    0.267322   -0.252611
C                -0.229129    4.232681   -1.428834
H                -0.495593    5.179702   -0.976583
C                 3.655919   -0.076131    2.489113
H                 3.828543   -0.156585    3.553811
C                 0.179992    4.148558   -2.756176
H                 0.242422    5.037357   -3.372978
C                -4.452333    0.310777    0.148217
H                -5.238782    0.392546   -0.591463
C                 0.024031   -4.387308    0.978742
H                -0.205303   -4.979143    1.856054
C                 0.494702   -4.971744   -0.192427
H                 0.646662   -6.042870   -0.255508
59
Triplet Parent
Fe                 8.153595   11.441489    6.073060
N                 9.211856   11.891381    7.634476
C                 8.845295   12.938554    8.405324
C                 9.583412   13.279051    9.537273
C                10.705926   12.522178    9.860003
C                11.073210   11.447044    9.056233
C                10.299920   11.149635    7.935634
H                11.943855   10.853653    9.299659
H                11.293164   12.769685   10.735930
H                 9.290447   14.115933   10.156460
H                10.587164   13.503141    5.707834
H                 5.587196   13.242187    5.401910
H                 7.395499   10.068764    8.875604
H                 9.079942    8.953220    4.273312
N                 7.080254   13.132458    6.812372
C                10.563463   10.044616    6.991138
N                 9.118714   12.619333    4.571016
N                 7.089433   10.992786    4.514082
C                 5.984203   13.698237    6.301552
C                 8.540227   12.478027    3.354922
N                 6.748515   10.071122    6.923093
C                 5.379593   14.808848    6.882302
H                 4.491381   15.238513    6.436430
C                 7.635932   13.645735    7.935796
N                 9.674436    9.944505    5.974447
C                 7.388164   11.553599    3.321957
C                10.168941   13.431748    4.710357
C                 5.865689    9.605083    6.008061
C                 5.944460   15.342932    8.037517
H                 5.502376   16.207692    8.518301
C                 6.059752   10.127281    4.639607
C                 9.017214   13.164880    2.240392
H                 8.546825   13.045912    1.273417
C                 5.575191   10.359864    2.302267
H                 4.979783   10.110591    1.432394
C                11.783399    8.156288    6.156039
H                12.608989    7.458155    6.229319
C                11.633802    9.160414    7.108767
H                12.338932    9.249773    7.924436
C                 4.863102    8.704015    6.360570
H                 4.161994    8.339006    5.621897
C                 6.661220    9.660916    8.190572
C                 5.277814    9.789892    3.536552
H                 4.453678    9.096766    3.635679
C                 6.638326   11.250383    2.187009
H                 6.876786   11.698481    1.232133
C                 9.822461    8.980625    5.062536
C                 5.688142    8.762713    8.618040
H                 5.651706    8.455167    9.655549
C                 7.087524   14.756234    8.573896
H                 7.539713   15.159014    9.470391
C                 4.775921    8.279393    7.683632
H                 4.003256    7.579042    7.978418
C                10.865322    8.060743    5.113465
H                10.950182    7.293434    4.354263
C                10.702185   14.149886    3.644402
H                11.555267   14.798433    3.799409
C                10.112621   14.010958    2.390532
H                10.499005   14.554274    1.536196
59
Singlet Parent
Fe                 0.002911    0.003367    0.000566
N                -0.261416    0.255753    1.875795
C                 0.814714    0.340521    2.678347
C                 0.654201    0.527405    4.049765
C                -0.640379    0.621066    4.559728
C                -1.743049    0.530167    3.710928
C                -1.517423    0.345286    2.348563
H                -2.749124    0.600724    4.102572
H                -0.790347    0.765388    5.622721
H                 1.512493    0.598228    4.704632
H                -0.271848   -2.383387    1.943083
H                 2.822142   -0.218795   -1.237562
H                -0.175999    2.813283    1.267727
H                -2.367349   -0.221836   -1.968557
N                 1.919486    0.042685    0.592173
C                -2.526997    0.225044    1.282707
N                 0.015523   -2.002383   -0.058076
N                 0.268179   -0.245068   -1.875049
C                 3.004370   -0.084454   -0.179100
C                 0.200291   -2.515915   -1.305861
N                 0.079591    1.925372   -0.570069
C                 4.296004   -0.048463    0.336874
H                 5.143300   -0.155642   -0.328474
C                 2.079589    0.213429    1.933853
N                -2.003065    0.044690    0.038598
C                 0.341631   -1.497250   -2.360442
C                -0.127015   -2.841572    0.973208
C                 0.262203    2.096744   -1.908795
C                 4.465508    0.125212    1.707247
H                 5.457365    0.157029    2.142141
C                 0.373424    0.837919   -2.665896
C                 0.247880   -3.887459   -1.530173
H                 0.399452   -4.270536   -2.531027
C                 0.642309   -0.601524   -4.560922
H                 0.789974   -0.742550   -5.624684
C                -4.757734    0.156957    0.404729
H                -5.830826    0.201765    0.547488
C                -3.900117    0.286049    1.493844
H                -4.291482    0.432708    2.492223
C                 0.332463    3.363345   -2.478637
H                 0.475731    3.473084   -3.545830
C                -0.032304    3.004158    0.212047
C                 0.565327    0.688931   -4.037873
H                 0.652694    1.552970   -4.683097
C                 0.530431   -1.711467   -3.724145
H                 0.587451   -2.714344   -4.126075
C                -2.833489   -0.079602   -1.002103
C                 0.030192    4.300368   -0.289729
H                -0.065587    5.142266    0.384171
C                 3.341071    0.257598    2.517535
H                 3.441995    0.392168    3.586704
C                 0.215038    4.481311   -1.657165
H                 0.267175    5.476988   -2.081227
C                -4.217117   -0.029917   -0.863974
H                -4.847702   -0.135499   -1.737655
C                -0.091918   -4.224242    0.821599
H                -0.211991   -4.862231    1.688003
C                 0.099843   -4.754303   -0.450823
H                 0.134134   -5.826359   -0.603932
59
Heptet F
Fe                 7.623713   10.784916    3.578561
N                 8.001646    8.832389    2.834937
C                 7.342610    7.788163    3.360398
C                 7.602113    6.490253    2.926046
C                 8.555878    6.300847    1.930886
C                 9.225275    7.394249    1.389574
C                 8.921649    8.664605    1.871640
H                 9.964751    7.254615    0.613795
H                 8.775981    5.301648    1.575869
H                 7.077717    5.645149    3.348877
F                 5.331355   11.184414    5.785668
F                 9.127328   13.271036    2.270050
F                 5.968032    9.679074    1.096510
F                10.011544    8.955465    4.727628
N                 6.268177    9.472695    4.669604
N                 7.282084   12.618411    4.335863
N                 6.046173   11.535733    2.361834
N                 9.088580   10.969226    5.134798
N                 9.104825   11.039998    2.013070
C                 9.604023   12.203876    1.636745
C                 9.547084    9.911041    1.395854
C                 6.350249    8.142885    4.390858
C                 5.535928    7.223363    5.033019
H                 5.605819    6.169497    4.805249
C                 4.614159    7.678205    5.978926
H                 3.969267    6.974406    6.490265
C                 4.523863    9.033453    6.257000
H                 3.826571    9.444126    6.974430
C                 5.381312    9.874978    5.563188
C                 6.284875   13.403533    3.795378
C                 5.594390   12.797141    2.686697
C                 5.469442   10.897766    1.347935
C                 4.442297   11.392022    0.580440
C                 3.976730   12.677795    0.907767
H                 3.168674   13.118602    0.336745
C                 4.549812   13.377235    1.955181
H                 4.197387   14.367073    2.211602
C                 6.019962   14.658845    4.321016
H                 5.236764   15.273056    3.895645
C                 6.771198   15.126432    5.404897
H                 6.572002   16.104831    5.823469
C                 7.784307   14.324172    5.944530
H                 8.371545   14.679880    6.781031
C                 8.030178   13.073850    5.399517
C                 9.044309   12.150754    5.844909
C                 9.944272   12.377281    6.893652
H                 9.904177   13.305244    7.447450
H                 4.031052   10.803018   -0.227660
C                10.506226    9.970222    0.396937
C                10.564412   12.365684    0.648992
C                11.019163   11.214696    0.023053
H                10.853202    9.069960   -0.089635
H                11.768865   11.280819   -0.755628
H                10.923045   13.355012    0.399371
C                10.012721   10.072297    5.467862
C                10.883996   11.412169    7.211035
C                10.932918   10.214368    6.479343
H                11.585258   11.578782    8.019586
H                11.648909    9.428945    6.678388
59
Quintet F
Fe                 7.628883   10.739146    3.563392
N                 7.992286    8.759303    2.779945
C                 7.333211    7.713456    3.298583
C                 7.531439    6.424558    2.803379
C                 8.432641    6.245988    1.758749
C                 9.111966    7.339758    1.232369
C                 8.863875    8.601180    1.773510
H                 9.815526    7.207208    0.422369
H                 8.606042    5.255391    1.356053
H                 7.001972    5.577903    3.217365
F                 5.576823   11.028466    6.012464
F                 9.278196   13.178993    2.311963
F                 5.965050    9.796631    0.984502
F                 9.927141    8.996447    4.949408
N                 6.358857    9.355126    4.741946
N                 7.242766   12.715685    4.344262
N                 6.034697   11.615206    2.293956
N                 9.036638   11.031077    5.246467
N                 9.148877   10.968018    1.971294
C                 9.688274   12.111230    1.614633
C                 9.516938    9.845374    1.307173
C                 6.414391    8.041104    4.412925
C                 5.659464    7.096533    5.097348
H                 5.705764    6.049876    4.832184
C                 4.834491    7.517217    6.142692
H                 4.238386    6.795847    6.688145
C                 4.782885    8.861829    6.482347
H                 4.165594    9.245279    7.283497
C                 5.577268    9.718595    5.733290
C                 6.289058   13.471909    3.782502
C                 5.606865   12.859851    2.619324
C                 5.488533   11.017727    1.259236
C                 4.487016   11.553436    0.461466
C                 4.043124   12.824482    0.798165
H                 3.263043   13.299757    0.216054
C                 4.607803   13.490482    1.888026
H                 4.268523   14.482332    2.150969
C                 5.994999   14.741294    4.280507
H                 5.226926   15.354904    3.831037
C                 6.714752   15.208080    5.375513
H                 6.506160   16.189895    5.782882
C                 7.703757   14.413892    5.946490
H                 8.266695   14.771283    6.797210
C                 7.946380   13.154802    5.397711
C                 8.967350   12.211900    5.908101
C                 9.807813   12.484459    6.980793
H                 9.753034   13.428143    7.504734
H                 4.090580   10.991220   -0.373207
C                10.442090    9.894380    0.271373
C                10.619630   12.274706    0.598881
C                10.996817   11.125961   -0.082950
H                10.732471    8.997280   -0.256801
H                11.719640   11.184938   -0.887532
H                11.015673   13.254672    0.369005
C                 9.916323   10.141045    5.645346
C                10.733058   11.517054    7.378515
C                10.800178   10.306706    6.702340
H                11.396294   11.710549    8.212783
H                11.494868    9.520641    6.965961
59
Triplet F
Fe                 7.630246   10.740119    3.561368
N                 7.965991    8.952998    2.851823
C                 7.294803    7.899002    3.356208
C                 7.507753    6.613051    2.863371
C                 8.430879    6.430596    1.839740
C                 9.119595    7.525381    1.329636
C                 8.863234    8.788167    1.860025
H                 9.841335    7.395758    0.535241
H                 8.613169    5.439846    1.441974
H                 6.967169    5.768862    3.268054
F                 5.483357   11.223919    6.022018
F                 9.253350   13.369759    2.404409
F                 5.888230    9.545040    1.020571
F                 9.958984    8.806373    4.871992
N                 6.302125    9.546681    4.771010
N                 7.289393   12.528323    4.266233
N                 6.030291   11.403765    2.275188
N                 9.079471   10.853871    5.155378
N                 9.129076   11.151972    2.067434
C                 9.676018   12.298748    1.725137
C                 9.522936   10.028133    1.410077
C                 6.352480    8.227761    4.442136
C                 5.567320    7.290367    5.101785
H                 5.611495    6.243642    4.836300
C                 4.714945    7.719700    6.120130
H                 4.094626    7.004660    6.646602
C                 4.664980    9.065195    6.457572
H                 4.024997    9.453833    7.238189
C                 5.489603    9.917773    5.737175
C                 6.326826   13.290069    3.710355
C                 5.614960   12.662611    2.581003
C                 5.441684   10.778371    1.278124
C                 4.418482   11.302237    0.500430
C                 3.995855   12.587028    0.812150
H                 3.201034   13.050914    0.240884
C                 4.597735   13.279724    1.863752
H                 4.272776   14.280490    2.110696
C                 6.056178   14.567983    4.195766
H                 5.282953   15.176940    3.748651
C                 6.798042   15.049868    5.268401
H                 6.604731   16.039845    5.662758
C                 7.789558   14.255177    5.832557
H                 8.372065   14.618858    6.667347
C                 8.016399   12.985786    5.304608
C                 9.034830   12.045887    5.808580
C                 9.896616   12.322090    6.863005
H                 9.859327   13.272116    7.377018
H                 3.988832   10.718803   -0.302676
C                10.475051   10.080952    0.399681
C                10.633734   12.461252    0.733997
C                11.033614   11.314508    0.061717
H                10.782332    9.184454   -0.119966
H                11.777741   11.377312   -0.722920
H                11.033060   13.442404    0.515099
C                 9.960518    9.959499    5.548689
C                10.819075   11.350278    7.253503
C                10.862903   10.132448    6.588673
H                11.499291   11.545566    8.073571
H                11.555740    9.343442    6.848415
59
Singlet F
Fe                 7.631705   10.740167    3.563680
N                 7.965317    8.974343    2.865999
C                 7.293487    7.930963    3.374375
C                 7.508892    6.642183    2.891118
C                 8.438742    6.462492    1.870420
C                 9.128335    7.556411    1.354312
C                 8.863028    8.817978    1.882020
H                 9.852652    7.426629    0.561748
H                 8.625515    5.470677    1.477281
H                 6.968237    5.798032    3.296855
F                 5.510837   11.361558    5.938020
F                 9.137167   13.406957    2.499163
F                 6.007624    9.457310    1.065942
F                 9.890723    8.739461    4.748426
N                 6.339111    9.650129    4.724091
N                 7.295854   12.505494    4.261782
N                 6.114504   11.331287    2.317351
N                 9.029008   10.800307    5.062458
N                 9.048187   11.180406    2.149105
C                 9.576152   12.345892    1.819535
C                 9.488304   10.080189    1.464072
C                 6.359259    8.310567    4.443216
C                 5.557265    7.407614    5.125110
H                 5.594159    6.354528    4.883492
C                 4.704878    7.874757    6.125288
H                 4.070381    7.186408    6.669818
C                 4.678087    9.229863    6.415492
H                 4.041293    9.657866    7.177863
C                 5.518155   10.052853    5.677909
C                 6.333179   13.256866    3.707484
C                 5.651323   12.590353    2.589405
C                 5.542923   10.682385    1.318269
C                 4.513497   11.172567    0.526340
C                 4.049613   12.447802    0.808800
H                 3.248145   12.880092    0.222553
C                 4.626323   13.167725    1.854838
H                 4.280135   14.164252    2.091092
C                 6.059393   14.533952    4.192190
H                 5.283432   15.142878    3.748748
C                 6.807925   15.011578    5.264625
H                 6.615025   16.000712    5.661414
C                 7.804528   14.219041    5.827856
H                 8.389466   14.581906    6.661887
C                 8.027048   12.951877    5.293716
C                 9.029740   11.981398    5.754344
C                 9.913197   12.217994    6.797113
H                 9.895110   13.161387    7.324700
H                 4.111578   10.561030   -0.270142
C                10.444774   10.174649    0.464205
C                10.536412   12.543552    0.836680
C                10.975639   11.424552    0.146504
H                10.773090    9.288549   -0.061051
H                11.723615   11.520859   -0.630794
H                10.906797   13.540823    0.641152
C                 9.907062    9.884949    5.432533
C                10.824919   11.225096    7.154985
C                10.828262   10.025006    6.461454
H                11.523497   11.389037    7.966203
H                11.507288    9.214011    6.687601
59
Heptet Cl
Fe                -0.212227   -0.178624    0.004179
N                -0.201697   -0.031450    2.004749
C                 0.936986    0.347185    2.670567
C                 0.924362    0.542179    4.038736
C                -0.261324    0.317318    4.758009
C                -1.413768   -0.067071    4.079578
C                -1.385264   -0.213668    2.696429
H                -2.336511   -0.223163    4.622724
H                -0.277599    0.446250    5.832755
H                 1.826356    0.832600    4.559785
Cl                -1.371010    2.815451    1.867849
Cl                -2.991393   -0.372643   -2.035278
Cl                -0.649418   -3.253516    1.490071
Cl                 3.048701   -1.129901   -1.632020
N                -2.281669   -0.398027    0.509697
C                 2.120472    0.439692    1.839672
N                -0.043788    2.076661   -0.302244
N                 0.265143    0.104121   -2.026853
C                -3.322097   -0.549259   -0.328758
C                 0.679365    2.362393   -1.419822
N                -0.296421   -2.182519   -0.890326
C                -4.611655   -0.810867    0.074938
H                -5.402620   -0.920992   -0.653637
C                -2.527173   -0.463124    1.869178
N                 1.986859   -0.079577    0.574035
C                 0.687506    1.306070   -2.444079
C                -0.227748    3.056340    0.582942
C                -0.189709   -2.216214   -2.245814
C                -4.854109   -0.918046    1.458142
H                -5.854152   -1.132141    1.815140
C                 0.185446   -0.938894   -2.872905
C                 1.328872    3.575832   -1.591789
H                 1.923627    3.760963   -2.475097
C                 0.949068    0.452502   -4.664017
H                 1.214044    0.589995   -5.704952
C                 4.434275    0.955744    1.454286
H                 5.375878    1.386144    1.772740
C                 3.329044    0.985465    2.283515
H                 3.391648    1.430767    3.266513
C                -0.398404   -3.385983   -2.961237
H                -0.323944   -3.394744   -4.038993
C                -0.573300   -3.313641   -0.242233
C                 0.508453   -0.790541   -4.216776
H                 0.441330   -1.623536   -4.901652
C                 1.051622    1.514184   -3.773387
H                 1.382501    2.485714   -4.111751
C                 3.105139   -0.192662   -0.158309
C                -0.791827   -4.528976   -0.885143
H                -1.014545   -5.416425   -0.309121
C                -3.817796   -0.735892    2.347959
H                -3.991341   -0.803751    3.413108
C                -0.710211   -4.553976   -2.269522
H                -0.881247   -5.478212   -2.807606
C                 4.335977    0.320044    0.213277
H                 5.192403    0.203944   -0.436276
C                 0.393779    4.301534    0.491751
H                 0.219642    5.049554    1.252903
C                 1.208794    4.548052   -0.601650
H                 1.719339    5.498178   -0.699001
59
Quintet Cl
Fe                -0.142665   -0.141753   -0.020125
N                -0.188103   -0.067415    2.112069
C                 0.935277    0.191354    2.795964
C                 0.920055    0.299147    4.187728
C                -0.287247    0.142275    4.855576
C                -1.447827   -0.112970    4.133249
C                -1.364209   -0.210927    2.746284
H                -2.392640   -0.217886    4.646604
H                -0.325543    0.221093    5.935199
H                 1.827165    0.486725    4.743842
Cl                -1.069412    2.918064    1.905604
Cl                -3.008607   -0.297173   -1.992737
Cl                -0.616299   -3.255649    1.458009
Cl                 3.164343   -0.817595   -1.605196
N                -2.307574   -0.326866    0.544294
C                 2.172563    0.322807    1.993215
N                -0.001563    2.171660   -0.398502
N                 0.239639    0.120954   -2.103998
C                -3.332000   -0.470487   -0.284111
C                 0.609602    2.428166   -1.582783
N                -0.262353   -2.195811   -0.924322
C                -4.636728   -0.737683    0.122842
H                -5.429319   -0.844891   -0.604863
C                -2.540428   -0.424861    1.875814
N                 2.091293   -0.091924    0.703633
C                 0.593082    1.326285   -2.571025
C                -0.118426    3.175084    0.459989
C                -0.161013   -2.230095   -2.275091
C                -4.867229   -0.858227    1.485408
H                -5.863537   -1.072711    1.852540
C                 0.181368   -0.944529   -2.921073
C                 1.191688    3.659914   -1.862141
H                 1.705107    3.831291   -2.797219
C                 0.826872    0.423556   -4.777519
H                 1.053094    0.543147   -5.830008
C                 4.497852    0.856075    1.743632
H                 5.427557    1.245900    2.140095
C                 3.354080    0.816302    2.536269
H                 3.390032    1.173064    3.555379
C                -0.360847   -3.405611   -2.990936
H                -0.289881   -3.419615   -4.068806
C                -0.536366   -3.324392   -0.286068
C                 0.468853   -0.824193   -4.278625
H                 0.427467   -1.679111   -4.937786
C                 0.893887    1.514619   -3.921184
H                 1.157945    2.489930   -4.303979
C                 3.209916   -0.106420   -0.007522
C                -0.750667   -4.547880   -0.915608
H                -0.973633   -5.433524   -0.336655
C                -3.809294   -0.696587    2.375946
H                -3.979718   -0.789582    3.438671
C                -0.664155   -4.575598   -2.299840
H                -0.828057   -5.501593   -2.837543
C                 4.440257    0.365586    0.448927
H                 5.310764    0.336732   -0.191868
C                 0.427671    4.444008    0.268756
H                 0.304954    5.212609    1.019424
C                 1.115527    4.674542   -0.911960
H                 1.570093    5.639512   -1.100895
59
Triplet Cl
Fe                 0.010945    0.017680    0.001711
N                -0.143211   -0.100077    1.938241
C                 0.966657   -0.033057    2.697665
C                 0.890531   -0.125985    4.085888
C                -0.354216   -0.280343    4.682364
C                -1.492226   -0.341571    3.888469
C                -1.355641   -0.251582    2.504753
H                -2.464293   -0.451884    4.346230
H                -0.436808   -0.353161    5.759699
H                 1.781431   -0.089671    4.695520
Cl                -0.516484    2.945454    2.202616
Cl                -2.866463    0.434424   -2.261108
Cl                 0.067411   -3.172671    1.854511
Cl                 3.234272   -0.247358   -1.807358
N                -2.193667   -0.034211    0.263506
C                 2.236115    0.108474    1.960990
N                 0.073776    2.222016   -0.282958
N                 0.182274    0.146081   -1.932755
C                -3.203971    0.018378   -0.598989
C                 0.394674    2.498270   -1.578333
N                -0.015393   -2.126678   -0.583861
C                -4.536169   -0.214560   -0.262767
H                -5.307272   -0.162227   -1.019010
C                -2.493718   -0.282953    1.569128
N                 2.152785   -0.013193    0.606295
C                 0.370304    1.350855   -2.504167
C                 0.006028    3.244957    0.563745
C                -0.069794   -2.227308   -1.941476
C                -4.827022   -0.507810    1.060124
H                -5.847704   -0.703736    1.365416
C                 0.115980   -0.968804   -2.685247
C                 0.707725    3.785383   -2.001690
H                 0.982430    3.980132   -3.027987
C                 0.439263    0.331476   -4.672544
H                 0.540675    0.404208   -5.748281
C                 4.612336    0.416824    1.855451
H                 5.565408    0.599091    2.336903
C                 3.445806    0.335846    2.608092
H                 3.486633    0.454947    3.680892
C                -0.271872   -3.444629   -2.583251
H                -0.334252   -3.500012   -3.660155
C                -0.104139   -3.251929    0.118426
C                 0.247140   -0.905456   -4.070888
H                 0.208870   -1.799895   -4.675136
C                 0.499388    1.474732   -3.886123
H                 0.636480    2.441386   -4.348196
C                 3.288653    0.026372   -0.083685
C                -0.301962   -4.512991   -0.440829
H                -0.372151   -5.386148    0.193036
C                -3.795149   -0.532654    1.991643
H                -4.010506   -0.747236    3.028087
C                -0.399895   -4.600037   -1.820510
H                -0.562724   -5.558599   -2.297988
C                 4.543493    0.245076    0.482154
H                 5.425881    0.273527   -0.142087
C                 0.299097    4.564756    0.225046
H                 0.231037    5.346895    0.968567
C                 0.670271    4.829097   -1.083548
H                 0.915593    5.838933   -1.389266
59
Singlet Cl
Fe                 0.014220    0.024468    0.002568
N                -0.148218   -0.096099    1.918015
C                 0.950393    0.017730    2.678862
C                 0.867608   -0.060539    4.067103
C                -0.379224   -0.261484    4.649615
C                -1.508793   -0.378725    3.846714
C                -1.357346   -0.289761    2.464911
H                -2.481719   -0.524858    4.293572
H                -0.470361   -0.326544    5.726791
H                 1.750393    0.021320    4.684985
Cl                -0.586464    2.879031    2.229597
Cl                -2.783599    0.635878   -2.290976
Cl                 0.277631   -3.088519    1.922163
Cl                 3.157591   -0.340134   -1.849473
N                -2.112692   -0.022522    0.204050
C                 2.196543    0.170521    1.915497
N                 0.107071    2.145986   -0.238510
N                 0.175676    0.147090   -1.912909
C                -3.110892    0.064608   -0.676189
C                 0.455543    2.458229   -1.525234
N                -0.009573   -2.046781   -0.515319
C                -4.442710   -0.232970   -0.386579
H                -5.193956   -0.152585   -1.160066
C                -2.456515   -0.339171    1.490964
N                 2.075044    0.019401    0.560244
C                 0.403289    1.341475   -2.478827
C                 0.023052    3.162814    0.620499
C                -0.134844   -2.191899   -1.870923
C                -4.763717   -0.617218    0.903996
H                -5.785229   -0.865379    1.165070
C                 0.055464   -0.963782   -2.654771
C                 0.801464    3.745036   -1.915104
H                 1.094082    3.947597   -2.935466
C                 0.397033    0.321998   -4.644661
H                 0.483716    0.391101   -5.721969
C                 4.567851    0.483477    1.760546
H                 5.529686    0.682153    2.217210
C                 3.415051    0.414955    2.534208
H                 3.467311    0.551623    3.604742
C                -0.386896   -3.417879   -2.471513
H                -0.502479   -3.488158   -3.543454
C                -0.049203   -3.164696    0.210934
C                 0.161460   -0.909362   -4.042585
H                 0.073993   -1.802091   -4.645296
C                 0.521261    1.464463   -3.861316
H                 0.694756    2.425572   -4.323724
C                 3.206920    0.025286   -0.145086
C                -0.298130   -4.433681   -0.312361
H                -0.329548   -5.291532    0.345009
C                -3.757296   -0.651757    1.862175
H                -3.985413   -0.920264    2.883798
C                -0.489663   -4.554503   -1.678012
H                -0.694433   -5.521640   -2.120543
C                 4.469684    0.265378    0.397039
H                 5.340114    0.269204   -0.244343
C                 0.353158    4.482533    0.311278
H                 0.272909    5.250327    1.068348
C                 0.768861    4.770533   -0.977335
H                 1.042746    5.781588   -1.252980
59
Heptet Br
Fe                 8.437317   11.257955    5.879116
N                 9.337577   11.478432    7.766034
C                10.526393   10.895135    8.004730
C                11.142220   11.015645    9.245192
C                10.484613   11.715655   10.253011
C                 9.240662   12.282993   10.004384
C                 8.694472   12.155030    8.728904
H                 8.722036   12.836971   10.774125
H                10.940799   11.813335   11.230262
H                12.100066   10.554810    9.438738
C                 7.216730   11.523578    3.220325
Br                11.384503   13.261188    5.697301
Br                 6.219879   14.225498    4.723682
Br                 8.424198    8.530289    8.699403
Br                 9.328401    8.824848    3.435921
N                 7.288047   12.942296    6.970577
C                11.049092   10.081059    6.897042
N                 9.260830   12.260224    4.171594
N                 6.975926   11.093737    4.511269
C                 6.255981   13.666467    6.539791
C                 8.502960   12.118509    3.021156
N                 6.834428    9.928517    6.842423
C                 5.241480   14.128549    7.379014
H                 4.413614   14.692878    6.972671
C                 7.432812   12.784989    8.314063
N                10.199758    9.926663    5.845630
C                10.434066   12.913329    4.076652
C                 5.629952   10.166667    6.229942
C                 5.341528   13.863969    8.737072
H                 4.563164   14.191009    9.415489
C                 5.726291   10.661491    4.871720
C                 8.992124   12.564598    1.784325
H                 8.399166   12.422370    0.891201
C                 4.940414   11.010385    2.625689
H                 4.146853   10.965395    1.890618
C                12.679876    8.678041    5.845107
H                13.652209    8.200986    5.836622
C                12.296870    9.476041    6.919614
H                12.966459    9.623104    7.754606
C                 4.415390    9.920638    6.876303
H                 3.484477   10.169713    6.385915
C                 6.804103    9.275403    8.012737
C                 4.692356   10.631883    3.956480
H                 3.712295   10.280748    4.250367
C                 6.209095   11.448539    2.262343
H                 6.403118   11.765536    1.246166
C                10.565621    9.128538    4.842419
C                 5.643731    8.999750    8.717607
H                 5.688094    8.486192    9.667865
C                 6.475545   13.216087    9.220445
H                 6.605262   13.041655   10.279400
C                 4.423213    9.372724    8.145505
H                 3.496384    9.193610    8.676888
C                11.799567    8.484195    4.790521
H                12.049494    7.850045    3.951455
C                10.965885   13.381180    2.896074
H                11.914707   13.898735    2.885766
C                10.223600   13.177557    1.715494
H                10.615800   13.521264    0.765965
59
Quintet Br
Fe                 8.472415   11.251161    5.900070
N                 9.382455   11.477814    7.802193
C                10.558096   10.874281    8.042705
C                11.172873   10.977746    9.288423
C                10.534461   11.700418   10.290996
C                 9.305907   12.297484   10.036863
C                 8.752716   12.167016    8.762987
H                 8.803223   12.870534   10.803360
H                10.992454   11.793006   11.268228
H                12.117121   10.492315    9.488663
C                 7.176914   11.531098    3.196785
Br                11.435384   13.233897    5.565881
Br                 6.116060   14.234792    4.831971
Br                 8.278049    8.575759    8.800671
Br                 9.438341    8.845941    3.429006
N                 7.296591   12.995988    7.044235
C                11.091659   10.054411    6.933346
N                 9.259282   12.317403    4.090539
N                 6.940869   11.093824    4.445708
C                 6.237858   13.695087    6.664334
C                 8.498245   12.158967    2.979102
N                 6.764315    9.847781    6.820486
C                 5.233567   14.132011    7.529455
H                 4.380656   14.680101    7.153607
C                 7.475298   12.803636    8.374859
N                10.262562    9.899454    5.870432
C                10.425034   12.936646    3.971819
C                 5.602843   10.134528    6.181713
C                 5.380292   13.848468    8.879445
H                 4.618015   14.152227    9.586774
C                 5.740497   10.605916    4.786929
C                 8.932182   12.591025    1.731370
H                 8.322878   12.447647    0.850821
C                 4.949384   10.931345    2.551530
H                 4.169825   10.858744    1.802934
C                12.754870    8.671605    5.898489
H                13.731318    8.202470    5.903651
C                12.346493    9.458105    6.972221
H                13.005203    9.604464    7.816172
C                 4.361402    9.965892    6.783936
H                 3.454263   10.238234    6.262682
C                 6.680175    9.273300    8.011277
C                 4.707025   10.514626    3.854371
H                 3.746333   10.103229    4.130574
C                 6.195416   11.447604    2.211951
H                 6.381792   11.792646    1.205222
C                10.659449    9.123398    4.871999
C                 5.484784    9.068519    8.701937
H                 5.484784    8.613991    9.683016
C                 6.532957   13.200624    9.316463
H                 6.684517   12.997520   10.367535
C                 4.307514    9.453065    8.077322
H                 3.356378    9.327693    8.580578
C                11.896646    8.483957    4.824248
H                12.167519    7.865854    3.979570
C                10.941849   13.402906    2.764664
H                11.902594   13.897391    2.728291
C                10.174196   13.210788    1.624753
H                10.535704   13.550275    0.661572
59
Triplet Br
Fe                 8.153271   11.287727    6.125025
N                 9.293740   11.597096    7.664339
C                10.475187   10.959707    7.750747
C                11.310431   11.146070    8.849569
C                10.907137   12.011920    9.858740
C                 9.687792   12.669616    9.754175
C                 8.892140   12.438445    8.634351
H                 9.372965   13.354888   10.527919
H                11.539889   12.173366   10.722752
H                12.249832   10.617815    8.928109
C                 7.413284   11.434538    3.372956
Br                10.800119   14.069282    6.292958
Br                 5.341823   13.653274    5.045999
Br                 7.942522    9.233102    9.355522
Br                 8.445093    8.187910    3.861310
N                 7.087130   12.962768    7.139164
C                10.777259   10.034435    6.644562
N                 9.154106   12.558515    4.588294
N                 7.027675   10.972158    4.575917
C                 5.991056   13.654352    6.842892
C                 8.671648   12.201348    3.364047
N                 6.628927    9.887717    6.958733
C                 5.294213   14.444634    7.756777
H                 4.400220   14.973010    7.456145
C                 7.604356   13.111166    8.392001
N                 9.731565    9.736857    5.821878
C                10.216500   13.356992    4.619362
C                 5.593550    9.803058    6.075941
C                 5.790703   14.534231    9.048311
H                 5.273942   15.128099    9.792479
C                 5.875019   10.292930    4.715917
C                 9.310053   12.562706    2.183487
H                 8.925134   12.240036    1.226711
C                 5.437429   10.522007    2.371746
H                 4.812413   10.344831    1.505232
C                12.235863    8.564748    5.438711
H                13.211967    8.125467    5.271925
C                12.039188    9.479383    6.467739
H                12.859875    9.758027    7.113235
C                 4.362458    9.262454    6.429231
H                 3.546718    9.237034    5.721001
C                 6.457454    9.340946    8.158134
C                 5.052789   10.045943    3.619159
H                 4.136622    9.483670    3.727808
C                 6.628201   11.226315    2.241468
H                 6.928928   11.613546    1.278620
C                 9.929695    8.809466    4.890349
C                 5.259954    8.775227    8.595490
H                 5.180674    8.358026    9.589730
C                 6.972573   13.874938    9.366800
H                 7.387769   13.955211   10.360972
C                 4.189348    8.760351    7.714275
H                 3.237269    8.342594    8.018563
C                11.159795    8.199687    4.644015
H                11.259425    7.461430    3.860497
C                10.917617   13.769185    3.486148
H                11.784412   14.408587    3.579240
C                10.460891   13.340749    2.249009
H                10.983894   13.627036    1.344542
59
Singlet Br
Fe                 8.162639   11.284010    6.119442
N                 9.284597   11.569649    7.653484
C                10.471619   10.950935    7.722592
C                11.306127   11.130698    8.822764
C                10.877718   11.962095    9.852594
C                 9.642486   12.596108    9.766091
C                 8.860569   12.379057    8.634314
H                 9.308888   13.252394   10.557438
H                11.505651   12.115936   10.721537
H                12.259049   10.624612    8.888313
C                 7.440007   11.436931    3.386998
Br                10.740257   14.074223    6.404764
Br                 5.507532   13.732890    4.907890
Br                 8.093947    9.134545    9.271535
Br                 8.323565    8.198022    3.882655
N                 7.119342   12.898668    7.070481
C                10.741258   10.046111    6.596953
N                 9.159974   12.507873    4.667959
N                 7.038820   10.994496    4.587055
C                 6.052760   13.624238    6.733625
C                 8.702919   12.187051    3.417610
N                 6.705654    9.942332    6.950159
C                 5.319802   14.401035    7.632749
H                 4.451126   14.949024    7.295405
C                 7.577614   13.038165    8.353492
N                 9.667993    9.789647    5.786323
C                10.206591   13.331381    4.729751
C                 5.628616    9.872124    6.107467
C                 5.744905   14.460304    8.949817
H                 5.194746   15.044050    9.677750
C                 5.871954   10.353157    4.740665
C                 9.355667   12.582097    2.258342
H                 8.977398   12.284805    1.290458
C                 5.438346   10.576338    2.398027
H                 4.806921   10.410626    1.533852
C                12.146037    8.548945    5.364078
H                13.108017    8.087149    5.177750
C                11.984057    9.460356    6.401195
H                12.814275    9.713623    7.045375
C                 4.406862    9.341429    6.497040
H                 3.572129    9.331146    5.810543
C                 6.572406    9.358398    8.141242
C                 5.034246   10.127631    3.651316
H                 4.097039    9.601981    3.767917
C                 6.653811   11.237840    2.255038
H                 6.968990   11.599898    1.286571
C                 9.829595    8.843439    4.861234
C                 5.379085    8.808675    8.613464
H                 5.335529    8.369865    9.600528
C                 6.909150   13.790989    9.308764
H                 7.289695   13.855005   10.318300
C                 4.271417    8.827954    7.781711
H                 3.325821    8.420991    8.118791
C                11.044737    8.209748    4.595038
H                11.110219    7.465266    3.813879
C                10.923605   13.769426    3.614829
H                11.777638   14.420566    3.738803
C                10.501801   13.362096    2.359709
H                11.040585   13.672816    1.472862
59
Heptet I
Fe                 7.755127   11.329055    6.435851
N                 9.189306   11.776575    7.778867
C                10.482127   11.383215    7.554738
C                11.499701   11.777621    8.407727
C                11.186900   12.528867    9.547192
C                 9.863839   12.906486    9.781473
C                 8.879590   12.557542    8.867760
H                 9.615050   13.509849   10.644185
H                11.966876   12.817960   10.240006
H                12.518190   11.464892    8.219430
C                 7.743532   11.075518    3.457221
I                 9.664569   14.955260    6.552173
I                 4.619577   13.263268    5.702234
I                 6.935869    9.627714    9.671330
I                 7.949761    7.505183    4.912614
N                 6.810372   12.787608    7.729012
C                10.647282   10.463964    6.452091
N                 8.940302   12.572143    4.863973
N                 7.006788   10.815610    4.548667
C                 5.597217   13.354988    7.603975
C                 8.962107   11.852532    3.708609
N                 6.023916   10.001799    6.832441
C                 4.982387   14.080956    8.603300
H                 4.004097   14.514210    8.450667
C                 7.528809   13.048486    8.879400
N                 9.484072    9.872057    6.019486
C                 9.928582   13.440051    5.072304
C                 5.229454    9.798725    5.743883
C                 5.678550   14.263306    9.811157
H                 5.217865   14.814198   10.622248
C                 5.839046   10.154174    4.455146
C                10.045898   11.864654    2.844103
H                10.045231   11.245455    1.957387
C                 6.089951   10.037827    2.077141
H                 5.723876    9.735343    1.103884
C                11.939274    9.231324    4.851777
H                12.875597    9.010840    4.353553
C                11.880223   10.174743    5.859257
H                12.768302   10.701480    6.181545
C                 3.963316    9.245172    5.856975
H                 3.339859    9.116567    4.983719
C                 5.595885    9.572500    8.020159
C                 5.334735    9.773694    3.217083
H                 4.393840    9.248298    3.138606
C                 7.318637   10.678736    2.192244
H                 7.918491   10.895723    1.319203
C                 9.598547    8.855251    5.155515
C                 4.335910    9.010856    8.215852
H                 4.027300    8.684975    9.199245
C                 6.960703   13.770644    9.934337
H                 7.528481   13.933897   10.840130
C                 3.502442    8.869242    7.114193
H                 2.511550    8.447873    7.231976
C                10.781327    8.513668    4.521214
H                10.813749    7.695523    3.815563
C                11.064054   13.507587    4.265378
H                11.855437   14.208892    4.490533
C                11.138093   12.669159    3.159506
H                12.018426   12.675520    2.528592
59
Quintet I
Fe                 7.738821   11.305427    6.417858
N                 9.219271   11.774686    7.859115
C                10.470461   11.321256    7.699626
C                11.478051   11.646565    8.607040
C                11.156688   12.442754    9.699533
C                 9.857201   12.913323    9.851042
C                 8.904488   12.570387    8.894688
H                 9.607158   13.557278   10.681676
H                11.916276   12.701506   10.427063
H                12.480906   11.263704    8.479042
C                 7.663549   11.089781    3.409525
I                 9.848908   14.896545    6.478922
I                 4.596414   13.285992    5.774965
I                 6.863995    9.650082    9.667782
I                 8.115041    7.537283    4.723319
N                 6.817675   12.888955    7.756432
C                10.694834   10.416777    6.552518
N                 8.948024   12.597258    4.755742
N                 6.962284   10.799357    4.513834
C                 5.618811   13.444360    7.649011
C                 8.903913   11.866101    3.614919
N                 5.976483    9.954798    6.818746
C                 5.011448   14.184172    8.662791
H                 4.026979   14.609403    8.526550
C                 7.528644   13.109542    8.891076
N                 9.590921    9.783325    6.084732
C                 9.959458   13.436676    4.908116
C                 5.196147    9.748866    5.727360
C                 5.720622   14.361367    9.842861
H                 5.284510   14.921508   10.661313
C                 5.802166   10.127282    4.433728
C                 9.938235   11.871757    2.686688
H                 9.891032   11.246484    1.805632
C                 5.989880   10.056464    2.047147
H                 5.602773    9.768989    1.077172
C                12.099127    9.270825    4.989785
H                13.066995    9.093076    4.536472
C                11.959276   10.198802    6.018032
H                12.815173   10.747975    6.385613
C                 3.932215    9.181115    5.828744
H                 3.313762    9.045008    4.953144
C                 5.533921    9.533717    7.995519
C                 5.274147    9.753520    3.200423
H                 4.341640    9.211917    3.133479
C                 7.206582   10.720697    2.144954
H                 7.772980   10.971495    1.258759
C                 9.764600    8.833791    5.179385
C                 4.279600    8.958007    8.192884
H                 3.962752    8.640836    9.176630
C                 7.003082   13.833637    9.954244
H                 7.572704   13.981641   10.860520
C                 3.462653    8.799545    7.081621
H                 2.475695    8.365669    7.188678
C                10.990522    8.544205    4.577408
H                11.071602    7.771791    3.825399
C                11.050420   13.510337    4.040069
H                11.863557   14.197772    4.227181
C                11.044823   12.682281    2.925678
H                11.880093   12.691581    2.235646
59
Triplet I
Fe                 8.092964   11.283363    6.191338
N                 9.145210   11.602979    7.784811
C                10.373460   11.067752    7.889999
C                11.153106   11.284798    9.022978
C                10.639545   12.071243   10.047903
C                 9.367742   12.619876    9.925777
C                 8.636586   12.362906    8.769611
H                 8.962276   13.247386   10.706947
H                11.228126   12.256509   10.937958
H                12.133900   10.839523    9.112505
C                 7.486310   11.362935    3.406989
I                10.659244   14.361987    6.550394
I                 5.371444   13.911652    4.785710
I                 7.967471    8.907752    9.451323
I                 8.436306    7.967607    3.939941
N                 6.931203   12.920707    7.181262
C                10.773609   10.205707    6.766182
N                 9.158041   12.524521    4.669924
N                 7.027244   10.967097    4.606382
C                 5.817547   13.565848    6.853970
C                 8.772176   12.077806    3.440470
N                 6.534078    9.879462    6.967583
C                 4.953693   14.141683    7.786888
H                 4.047317   14.637030    7.467888
C                 7.309820   12.936914    8.491300
N                 9.759772    9.813510    5.942481
C                10.225729   13.312089    4.731422
C                 5.494188    9.913676    6.085358
C                 5.301983   14.071977    9.128667
H                 4.649722   14.494303    9.883657
C                 5.837948   10.352390    4.722534
C                 9.523805   12.314722    2.296694
H                 9.210237   11.918767    1.340858
C                 5.509453   10.514192    2.356297
H                 4.912147   10.335714    1.470730
C                12.367084    8.913412    5.533700
H                13.382450    8.582519    5.351067
C                12.084708    9.787278    6.578021
H                12.873525   10.141114    7.227118
C                 4.208746    9.526062    6.439938
H                 3.397693    9.596938    5.728564
C                 6.310467    9.342998    8.161881
C                 5.047317   10.107743    3.603172
H                 4.098955    9.597795    3.697793
C                 6.741278   11.149909    2.250340
H                 7.104735   11.484692    1.288957
C                10.038324    8.908286    5.011421
C                 5.051256    8.933791    8.603815
H                 4.921229    8.522184    9.594916
C                 6.513243   13.488600    9.486035
H                 6.825237   13.455524   10.520757
C                 3.980598    9.057627    7.729622
H                 2.985260    8.764475    8.041500
C                11.325700    8.437375    4.749379
H                11.499976    7.714182    3.965048
C                11.042177   13.596825    3.635945
H                11.913278   14.227464    3.745750
C                10.693121   13.059843    2.404568
H                11.310230   13.246231    1.533792
59
Singlet I
Fe                 8.085909   11.284826    6.197339
N                 9.134311   11.609670    7.771333
C                10.365825   11.089046    7.857052
C                11.156588   11.313509    8.980597
C                10.631716   12.076529   10.019441
C                 9.347037   12.602182    9.918356
C                 8.617464   12.352205    8.759581
H                 8.935361   13.207118   10.714268
H                11.223557   12.261772   10.907369
H                12.148706   10.890394    9.055420
C                 7.517115   11.337686    3.429018
I                10.523604   14.430350    6.646810
I                 5.465728   13.910228    4.687336
I                 8.090777    8.891536    9.406721
I                 8.273675    7.913329    4.049295
N                 6.944077   12.857564    7.125782
C                10.721238   10.220418    6.726902
N                 9.137616   12.493591    4.757147
N                 7.037801   10.961856    4.622381
C                 5.859147   13.537466    6.759911
C                 8.793473   12.060968    3.504344
N                 6.595693    9.937532    6.972931
C                 4.994606   14.159781    7.663464
H                 4.111004   14.673306    7.311332
C                 7.299695   12.920685    8.446563
N                 9.669352    9.849319    5.932316
C                10.173606   13.325638    4.844913
C                 5.532241    9.931312    6.109823
C                 5.309821   14.120848    9.013352
H                 4.653863   14.582474    9.741535
C                 5.842847   10.367747    4.741810
C                 9.561468   12.333993    2.382180
H                 9.270508   11.947382    1.415216
C                 5.537124   10.509512    2.373460
H                 4.943849   10.331421    1.485080
C                12.251338    8.871725    5.477175
H                13.253036    8.513509    5.272344
C                12.014097    9.764572    6.516289
H                12.821932   10.103633    7.149952
C                 4.271011    9.489581    6.480997
H                 3.451054    9.526242    5.777226
C                 6.412926    9.360885    8.159394
C                 5.051109   10.131083    3.621395
H                 4.088797    9.647003    3.712999
C                 6.785026   11.116148    2.265937
H                 7.165179   11.425451    1.302208
C                 9.903778    8.905863    5.022382
C                 5.173903    8.905652    8.616474
H                 5.079539    8.471275    9.601795
C                 6.503203   13.525897    9.407174
H                 6.808113   13.528689   10.444575
C                 4.080271    9.004697    7.769946
H                 3.102781    8.672015    8.097871
C                11.176109    8.405595    4.736064
H                11.310736    7.659756    3.965328
C                11.006176   13.641193    3.768625
H                11.851043   14.301589    3.904683
C                10.709546   13.105225    2.524612
H                11.342886   13.318784    1.672009
