74
51 (R=tBu)
  Fe    17.158978322   3.920329140   10.004133620
   B    18.935139900   6.421812989   10.566379807
   C    19.652965164   6.635603477   8.015883783
   H    20.406530623   7.382910712   8.195715643
   C    19.302024671   6.026349967   6.854997430
   H    19.675922204   6.178965362   5.857856505
   C    18.043995327   5.144263093   8.504877443
   C    17.643750173   4.213942146   6.167202059
   C    18.314035323   2.831460087   6.249112696
   H    19.390327444   2.913734928   6.060885891
   H    17.884799778   2.165105939   5.493222409
   H    18.147809114   2.394427374   7.237736692
   C    16.143487066   4.110947824   6.486039886
   H    15.986915703   3.617856864   7.447977457
   H    15.652846551   3.512843260   5.711019680
   H    15.679918274   5.103223086   6.500880547
   C    17.818026608   4.808413180   4.758145329
   H    17.444559822   5.836340096   4.703841656
   H    17.245568504   4.203075991   4.050465251
   H    18.860121130   4.794386371   4.423691601
   C    20.863902599   4.954356481   11.657475522
   H    21.573803458   5.761866482   11.709159269
   C    21.015059174   3.649669817   12.000038320
   H    21.863305062   3.144602823   12.427590021
   C    18.933877754   3.909735213   11.173456189
   C    19.560388412   1.555110088   11.916570600
   C    19.758148110   0.830892867   10.573491729
   H    19.020434541   1.183207912   9.847048453
   H    19.628856525  -0.247976797   10.711063834
   H    20.767721782   1.007685166   10.185991827
   C    20.550507181   1.014715530   12.963684706
   H    21.584167689   1.018768907   12.603746566
   H    20.291477490  -0.023900376   13.185286991
   H    20.500787028   1.582446537   13.898667021
   C    18.126279152   1.359534074   12.434424569
   H    17.962963890   1.933540895   13.352801726
   H    17.967353578   0.299284730   12.657631833
   H    17.398672143   1.661520281   11.677843706
   C    16.955307649   7.679026332   11.797934197
   H    17.542873775   8.557015258   12.005770357
   C    15.659256800   7.411651248   12.101252008
   H    14.932513430   8.014696820   12.616866506
   C    16.501628134   5.626744628   11.008879009
   C    14.090466064   5.411799021   11.702583718
   C    14.311643962   4.103153317   12.482515768
   H    15.020325242   3.450380144   11.966304801
   H    13.364332272   3.564356554   12.586181225
   H    14.702636781   4.313042717   13.483309027
   C    13.583274178   5.121875639   10.278540078
   H    13.452554986   6.053765425   9.719180689
   H    12.619187135   4.605219491   10.321977662
   H    14.285639106   4.487568568   9.731600694
   C    13.063708960   6.281568682   12.444328266
   H    13.384923540   6.509657495   13.465568122
   H    12.119006217   5.734920035   12.507801627
   H    12.868376977   7.221082294   11.917598416
   C    19.736635790   7.789787196   10.932575585
   C    19.678823928   8.929615559   10.104802519
   H    19.141079222   8.882628340   9.162877375
   C    20.269460898   10.143803379   10.462181363
   H    20.205979923   10.993564561   9.786974349
   C    20.928349873   10.270412931   11.684778730
   H    21.393215098   11.211697162   11.966076342
   C    20.961684821   9.178020166   12.550902949
   H    21.443560939   9.266649024   13.521489860
   C    20.367311598   7.969537139   12.180596946
   H    20.380178556   7.154799233   12.898170905
   N    17.040405252   2.410676179   9.346512595
   N    18.850795999   6.118082518   9.018284467
   N    18.296249236   5.120270173   7.165524218
   N    19.572201137   5.115850941   11.187087284
   N    19.812517259   3.017549693   11.711890596
   N    17.465450912   6.577533003   11.127927546
   N    15.391575375   6.138463352   11.608051452
74
31 (R=tBu)
  Fe    17.173130513   3.944773440   10.036985492
   B    18.934108257   6.472061619   10.557122356
   C    19.644982439   6.715442392   7.981459734
   H    20.365298900   7.501527259   8.131102783
   C    19.315057574   6.052601221   6.842780547
   H    19.674506613   6.188144922   5.837841393
   C    18.098543664   5.179016621   8.535592124
   C    17.713019346   4.138397565   6.261856854
   C    18.201054409   2.723459898   6.618859418
   H    19.292252642   2.664150580   6.550944664
   H    17.771795417   1.991203170   5.927447579
   H    17.898993915   2.455912120   7.634486732
   C    16.184916616   4.243025845   6.407192757
   H    15.870407812   3.989392592   7.421993563
   H    15.697861060   3.551206797   5.712423142
   H    15.844766557   5.258695067   6.180059520
   C    18.109657888   4.472419319   4.815270250
   H    17.811801490   5.488409871   4.537608326
   H    17.600119641   3.778340079   4.141763989
   H    19.185524839   4.361770819   4.647064079
   C    20.828626261   4.976442198   11.652147870
   H    21.523989934   5.788517437   11.777116110
   C    20.985512477   3.656219568   11.910752853
   H    21.825791056   3.136804336   12.333678435
   C    18.920704084   3.949222733   11.045635570
   C    19.563163302   1.550490626   11.685758494
   C    19.290038957   0.947004905   10.297443823
   H    18.378875894   1.362152211   9.865054232
   H    19.166982022  -0.137197961   10.386852947
   H    20.130679977   1.142698383   9.622881556
   C    20.816364247   0.880069619   12.276826278
   H    21.692375218   0.996549523   11.630623230
   H    20.619401163  -0.190855230   12.373656723
   H    21.057047832   1.260932723   13.274294051
   C    18.379220124   1.328516642   12.641900082
   H    18.590332071   1.778772793   13.618041398
   H    18.221774735   0.254505793   12.786301239
   H    17.464496150   1.763087350   12.235221950
   C    16.892532232   7.663971505   11.715435890
   H    17.447652612   8.563110748   11.921706825
   C    15.600660845   7.357730627   11.981633422
   H    14.842085560   7.944509351   12.466650852
   C    16.530158106   5.582467414   10.949686100
   C    14.066514071   5.349127212   11.592967896
   C    14.222317633   4.146443475   12.539057973
   H    14.957608230   3.439426545   12.150339207
   H    13.261364094   3.631442818   12.641865910
   H    14.538601033   4.484181107   13.532073709
   C    13.639481126   4.907034009   10.182660682
   H    13.556421116   5.774081411   9.518203561
   H    12.662084368   4.416617957   10.232586250
   H    14.357010184   4.202306932   9.760382888
   C    12.996385312   6.300060471   12.156691514
   H    13.224124511   6.620199380   13.178261961
   H    12.042741655   5.766418128   12.187351172
   H    12.861316970   7.186302087   11.528422601
   C    19.717801662   7.837108415   10.960317000
   C    19.685182114   8.982893933   10.139376449
   H    19.162258884   8.948013562   9.188857397
   C    20.281381298   10.188814406   10.515503822
   H    20.238555513   11.043906290   9.845484771
   C    20.920685844   10.299327072   11.749732980
   H    21.391043731   11.233418052   12.045283396
   C    20.928274926   9.200693125   12.608999764
   H    21.394974480   9.278827952   13.587795295
   C    20.328549997   8.000760380   12.220367135
   H    20.323995298   7.178629096   12.929887942
   N    16.333546834   2.689748640   10.421886062
   N    18.872937976   6.193656742   9.004741120
   N    18.350500773   5.114719924   7.195132553
   N    19.552214007   5.154415454   11.150408885
   N    19.801150009   3.025291994   11.540955109
   N    17.457701347   6.570287677   11.080988927
   N    15.378797366   6.068883943   11.500358407
74
11 (R=tBu)
Fe    17.280038889   4.063459693   10.029126104
   B    18.950777870   6.470230281   10.578265387
   C    19.592897973   6.685853854   7.991797107
   H    20.302215355   7.484497152   8.126628698
   C    19.254808004   6.014133837   6.866089642
   H    19.591794235   6.153939042   5.854545117
   C    18.105693684   5.104263000   8.581630831
   C    17.691312570   4.073102732   6.286473171
   C    18.192348553   2.656523810   6.615774060
   H    19.283922317   2.608562509   6.532557459
   H    17.761679531   1.936625204   5.911475612
   H    17.901921277   2.369369390   7.627575306
   C    16.162370897   4.173682681   6.421807002
   H    15.842748018   3.923918537   7.434778532
   H    15.683502207   3.478704903   5.723866552
   H    15.824355193   5.188719566   6.184699557
   C    18.089703801   4.427488290   4.843697112
   H    17.778833120   5.441082502   4.569718029
   H    17.588321154   3.731746638   4.165130438
   H    19.167284695   4.329425383   4.675281334
   C    20.839351287   4.965286223   11.729881272
   H    21.542692337   5.768832997   11.867426747
   C    20.970686606   3.646956789   12.008288163
   H    21.791714100   3.117047361   12.457343067
   C    18.941175312   3.953602876   11.071115499
   C    19.516970282   1.559194428   11.732494306
   C    19.439055774   0.948278386   10.323106989
   H    18.618902400   1.390217512   9.755167830
   H    19.271719466  -0.131810023   10.394800118
   H    20.376847749   1.116206664   9.781721191
   C    20.661413473   0.888569235   12.511274851
   H    21.618820683   0.960408220   11.984535295
   H    20.428657846  -0.174199275   12.622176449
   H    20.776671029   1.310205188   13.515300432
   C    18.201714284   1.359861211   12.505178776
   H    18.275163259   1.804392418   13.504055464
   H    17.998145773   0.289649059   12.617833441
   H    17.364669006   1.818854304   11.976706118
   C    16.913271885   7.651175635   11.787504796
   H    17.468244739   8.547240561   12.010372408
   C    15.628857873   7.329194451   12.066807748
   H    14.872179249   7.896478311   12.578586819
   C    16.552076084   5.585855640   10.977404968
   C    14.114545230   5.301368059   11.643792065
   C    14.340889049   3.993724341   12.422741018
   H    15.068330509   3.358720159   11.913967084
   H    13.397289820   3.444090091   12.507610115
   H    14.706252382   4.210260668   13.432929117
   C    13.614791749   5.024388512   10.215345046
   H    13.468766551   5.965418604   9.673166234
   H    12.656262145   4.495697208   10.252870488
   H    14.330199565   4.409177272   9.666543908
   C    13.075289502   6.157588671   12.386125060
   H    13.385176313   6.381671092   13.412264642
   H    12.137694317   5.597066400   12.439291895
   H    12.868438675   7.098246366   11.864988139
   C    19.734175695   7.840706504   10.954250408
   C    19.700780743   8.978675311   10.123213378
   H    19.171288310   8.938355184   9.175969119
   C    20.304015237   10.185848816   10.484560999
   H    20.261274457   11.034377945   9.805371294
   C    20.949486205   10.307385256   11.714710523
   H    21.425889724   11.242861859   11.998156644
   C    20.953513292   9.218328061   12.586340552
   H    21.422265757   9.304859477   13.564136674
   C    20.346934614   8.017301283   12.212254155
   H    20.336178992   7.205705107   12.933864570
   N    16.455240343   2.846085928   9.741580064
   N    18.858985894   6.150486926   9.038120413
   N    18.321723024   5.044172176   7.234207366
   N    19.578154452   5.157969978   11.188503616
   N    19.785561299   3.026070770   11.611874962
   N    17.478857785   6.575789641   11.118711575
   N    15.410211469   6.043623058   11.564170446
16
Styrene
   C    0.795268545  -0.458122837  -1.817887934
   C   -0.445483678  -0.953189102  -1.405610226
   C    1.716679544   0.002738295  -0.882972851
   H   -1.161116774  -1.314145499  -2.138569974
   H    2.678994849   0.372803840  -1.223488699
   C   -0.753072209  -0.984687249  -0.045659532
   C    1.420540706  -0.014571846   0.492050833
   H   -1.712199883  -1.370169574   0.288681666
   C    0.171768389  -0.522293318   0.889332625
   H   -0.074793812  -0.549479196   1.948214924
   H    1.046589050  -0.436233298  -2.874659404
   C    2.354493993   0.466490304   1.524013777
   C    3.518663370   1.099218311   1.335279947
   H    2.030603158   0.289242251   2.548278185
   H    4.129075787   1.401205331   2.180439044
   H    3.913858576   1.327115801   0.350756990
19
(Z)-prop-1-en-1-ylbenzene
   C    0.635860621  -0.242812526  -1.831221207
   C   -0.341145180  -1.127380578  -1.372286805
   C    1.477683940   0.410243790  -0.931299003
   H   -0.996835401  -1.632545492  -2.075713078
   H    2.201151058   1.127277353  -1.303459589
   C   -0.480395409  -1.343597328   0.000386503
   C    1.365505993   0.188113925   0.453586256
   H   -1.245978864  -2.019760034   0.371118845
   C    0.356365234  -0.686692182   0.898578557
   H    0.240191690  -0.856757106   1.966218487
   H    0.735881517  -0.049203210  -2.895750775
   C    2.215966056   0.851187893   1.459261796
   C    3.508482338   1.211074505   1.377265523
   H    1.719980807   1.029157608   2.413212846
   H    3.931469960   1.696696724   2.256415182
   C    4.470287967   1.001931598   0.242897627
   H    5.443367080   0.676286783   0.629016536
   H    4.118307182   0.253093562  -0.469838033
   H    4.652090734   1.934271198  -0.308809920
18
(p-NO2C6H4)CH=CH2
   C    0.709110656  -0.347177253  -1.831829114
   C   -0.469946255  -0.944924324  -1.382882651
   C    1.633182398   0.102347429  -0.899202403
   H    2.553206884   0.557867994  -1.249409148
   C   -0.737804107  -1.104780891  -0.026070715
   C    1.396779720  -0.035587275   0.483519000
   H   -1.661861001  -1.577374191   0.282511718
   C    0.198664695  -0.649890710   0.894555714
   H    0.001170706  -0.768977634   1.956134050
   H    0.880838517  -0.249403492  -2.896469299
   C    2.342199022   0.425844570   1.511849139
   C    3.471935371   1.118739409   1.320810081
   H    2.062703662   0.168361669   2.532488575
   H    4.094372945   1.407149882   2.161215438
   H    3.817222965   1.426959039   0.338642042
   N   -1.447445894  -1.427415470  -2.365359762
   O   -2.475894736  -1.953777525  -1.939085130
   O   -1.181975602  -1.276705611  -3.558320994
24
(p-NMe2C6H4)CH=CH2
 C      0.2836982317   0.0570725479  -1.6444488976
 C     -0.5664284431  -1.0235873599  -1.3074171306
 C      1.2598904744   0.5060501011  -0.7680555327
 H      1.8850087207   1.3388024546  -1.0771503147
 C     -0.3892089385  -1.6021331603  -0.0313690681
 C      1.4496220546  -0.0753139046   0.4980446595
 H     -1.0216871080  -2.4177178377   0.2962847288
 C      0.5946960059  -1.1376595385   0.8330596487
 H      0.6983062284  -1.6129469352   1.8062001125
 H      0.1814360339   0.5570889022  -2.5995312571
 C      2.4658496425   0.3716775743   1.4578617353
 C      3.3577677872   1.3617565324   1.3130509792
 H      2.4740673705  -0.1854477727   2.3955113224
 H      4.0650281309   1.5944899698   2.1023851313
 H      3.4246765277   1.9661754235   0.4129347129
 N     -1.5252077883  -1.5006244478  -2.1968370705
 C     -2.5479450333  -2.4070006444  -1.7018563871
 H     -3.1993089219  -2.6988808673  -2.5279699863
 H     -2.0978860091  -3.3222629711  -1.3033944189
 H     -3.1710752730  -1.9608800477  -0.9099463770
 C     -1.8586331116  -0.7040430728  -3.3658863910
 H     -2.5860776271  -1.2457254083  -3.9735883609
 H     -2.2838242989   0.2800720394  -3.1103422709
 H     -0.9745083226  -0.5398156828  -3.9898132796
90
51-TS (R=tBu)
  Fe    17.358294777   3.846431107   9.448393699
   B    18.941872138   6.349490181   10.534480782
   C    19.482828777   7.284465460   8.110864074
   H    20.149341214   8.056508425   8.456031431
   C    19.168247305   6.921270826   6.841547407
   H    19.492094194   7.341730552   5.905826639
   C    18.069196189   5.538576816   8.250269131
   C    21.115876418   4.920729761   11.101963752
   H    21.721278920   5.773151743   11.359122022
   C    21.458680250   3.608278915   11.037344220
   H    22.397024245   3.129331353   11.255909806
   C    19.294177612   3.794049934   10.418241759
   C    16.968298878   6.987870029   12.158197900
   H    17.479081850   7.858427525   12.532153326
   C    15.753406646   6.487353537   12.496010478
   H    15.036385221   6.847796955   13.212176488
   C    16.638243484   5.145677021   10.919437972
   C    19.611476606   7.668294669   11.215189027
   C    19.370545535   8.964163170   10.714553630
   H    18.774559962   9.089598369   9.815358892
   C    19.846492244   10.112383246   11.351720418
   H    19.639622097   11.090696785   10.924677460
   C    20.572828483   10.006664038   12.537302239
   H    20.947959405   10.896720750   13.035753550
   C    20.789883954   8.743415397   13.086736147
   H    21.326371160   8.643065789   14.027152121
   C    20.307788342   7.603448597   12.439647724
   H    20.460152098   6.641679336   12.920750692
   N    16.069912804   3.034783662   8.715593832
   N    18.782908483   6.451750550   8.969729535
   N    18.289842513   5.849334490   6.941348525
   N    19.780074735   5.023887041   10.751396571
   N    20.323531657   2.923980956   10.622056899
   N    17.512086923   6.156506413   11.190878577
   N    15.561526012   5.346882331   11.726998500
   C    15.149285193   1.456240558   7.661691209
   C    16.056137978   0.430887077   7.666828685
   C    16.230961938  -0.561588276   8.716596383
   C    15.514071475  -0.536370413   9.933424178
   C    17.161602048  -1.607412404   8.534234511
   C    15.715421422  -1.511268652   10.905594338
   C    17.362112315  -2.582242681   9.508338168
   C    16.638994723  -2.542250532   10.703020284
   H    14.809348566   0.267576868   10.121223624
   H    17.727492701  -1.648638549   7.605807294
   H    15.152590858  -1.464024197   11.834864124
   H    18.084318941  -3.376636119   9.334956982
   H    16.794395793  -3.299681291   11.466440380
   H    14.308453843   1.471897703   8.344551734
   H    16.772529560   0.377146339   6.848167724
   C    14.346933913   4.471338494   11.771577542
   C    13.598583794   4.598583657   10.433423299
   H    14.225526037   4.243299136   9.610816813
   H    12.684135150   3.995792535   10.463723844
   H    13.314827908   5.640905991   10.250453019
   C    13.432725107   4.919942646   12.923162716
   H    13.049307477   5.934831706   12.775684021
   H    12.570720288   4.248519602   12.964226874
   H    13.940497191   4.870218823   13.892044772
   C    14.794270852   3.019743592   12.015766284
   H    13.912627872   2.377723525   12.119844158
   H    15.389872707   2.653709353   11.176154608
   H    15.382471023   2.945140276   12.936908515
   C    17.681684540   5.120277293   5.785888260
   C    16.150481301   5.168064815   5.928084384
   H    15.685765085   4.671001466   5.069348482
   H    15.835728734   4.658475329   6.842798940
   H    15.799360368   6.205435802   5.953995611
   C    18.184501386   3.665471537   5.797458891
   H    17.827429504   3.144103554   6.689356110
   H    17.807060105   3.135591245   4.915919946
   H    19.279359178   3.633242481   5.773755425
   C    18.101832812   5.796440826   4.471036132
   H    19.184943313   5.756561073   4.314014161
   H    17.629290654   5.266869517   3.639335820
   H    17.776472110   6.840885031   4.426596267
   C    20.223766793   1.447589078   10.407471732
   C    19.944505327   1.183547403   8.917521199
   H    20.734756153   1.616607862   8.294629086
   H    19.902157539   0.105808336   8.731988748
   H    18.985159932   1.611148034   8.613836142
   C    19.087184643   0.897453224   11.286439040
   H    18.128592140   1.345910266   11.017006302
   H    18.999123295  -0.184939990   11.153357760
   H    19.284237811   1.106730749   12.343632309
   C    21.547618206   0.776158671   10.806238083
   H    21.793622873   0.953067489   11.858387861
   H    21.449052542  -0.303543045   10.665754709
   H    22.383926072   1.115205044   10.186059025
   H    15.034967559   2.066919533   6.774726589
90
31-TS (R=tBu)
  Fe    17.651662713   3.390946793   8.897749896
   B    18.546458370   6.109671416   10.232436137
   C    19.317519724   7.178434467   7.911508305
   H    19.753201350   8.063408449   8.342273090
   C    19.281033316   6.776499013   6.615059086
   H    19.650324915   7.265599494   5.730673956
   C    18.286192881   5.180761526   7.867063451
   C    20.756463256   5.039422805   11.220330648
   H    21.153244189   5.972753497   11.581418599
   C    21.311862650   3.804205376   11.231598653
   H    22.255602926   3.479726411   11.631895578
   C    19.302066891   3.649908241   10.203008240
   C    16.170197840   6.362342933   11.341803851
   H    16.425389099   7.286428805   11.831847028
   C    15.002775787   5.675398326   11.337951081
   H    14.071185068   5.898196140   11.826511966
   C    16.479426071   4.539438336   10.067499671
   C    18.832035748   7.501331606   11.022740083
   C    18.489279415   8.754538557   10.475432847
   H    18.067967011   8.807493035   9.476017435
   C    18.642776241   9.947335513   11.185940908
   H    18.372623130   10.891705707   10.719422348
   C    19.130392632   9.927602839   12.492325446
   H    19.256676721   10.853192424   13.048177066
   C    19.431595097   8.700827730   13.083431192
   H    19.782792509   8.663261037   14.111862753
   C    19.273474777   7.515661390   12.361521550
   H    19.482855286   6.577825420   12.867716446
   N    17.330661434   1.798430742   8.726065397
   N    18.678152315   6.210885844   8.665473820
   N    18.629907495   5.549152349   6.599305097
   N    19.512940325   4.932228642   10.619630292
   N    20.405611760   2.950055746   10.609710665
   N    17.072699867   5.660223965   10.559080823
   N    15.199109283   4.550899795   10.539888870
   C    16.406536623   0.231651846   8.039987033
   C    16.042441405   0.528391458   6.738208889
   C    16.862066237   0.333158251   5.559534866
   C    18.173363120  -0.194838174   5.601964128
   C    16.347214056   0.675598376   4.287620540
   C    18.917600440  -0.370316654   4.440320381
   C    17.094079882   0.499565259   3.126791707
   C    18.388264428  -0.024673457   3.192415394
   H    18.615235957  -0.453641355   6.558818838
   H    15.340455584   1.083312626   4.224312844
   H    19.925097107  -0.774055221   4.507548107
   H    16.666124937   0.773614331   2.165273459
   H    18.975211330  -0.160370732   2.288300324
   H    17.219550415  -0.459578110   8.237775602
   H    15.094487203   1.038954873   6.578095126
   H    15.640108466   0.238507568   8.808351195
   C    20.632251651   1.482174657   10.418776885
   C    19.471127609   0.711912800   11.070688475
   C    21.950240806   1.068621828   11.096301098
   H    22.819460882   1.562263354   10.649538354
   H    21.940616248   1.272418856   12.171813173
   H    22.082421066  -0.008770822   10.965188954
   H    19.406406253   0.952359139   12.137528724
   H    19.643962857  -0.365262013   10.972138764
   H    18.523441262   0.959775370   10.588546712
   C    18.383223689   4.720402559   5.380468250
   C    16.907933173   4.287429930   5.372805277
   C    19.316985992   3.499543824   5.421244195
   H    20.364253740   3.820169318   5.453372277
   H    19.110891204   2.886950072   6.301640970
   H    19.168125483   2.876467387   4.534624791
   H    16.677324476   3.665285632   6.240783873
   H    16.701912589   3.698308233   4.474258458
   H    16.249850086   5.163340491   5.381302252
   C    14.158884148   3.513752527   10.259180991
   C    14.590525459   2.193679508   10.920926967
   C    14.009131917   3.360629022   8.735297327
   H    13.727722099   4.316717624   8.280742546
   H    14.939982469   3.017356202   8.279987407
   H    13.224229474   2.629920271   8.513188572
   H    13.847224765   1.414526873   10.720128837
   H    14.669247524   2.319647547   12.006232877
   C    20.730995768   1.184331692   8.912543140
   H    21.547728750   1.758238069   8.460991188
   H    20.935493133   0.119322553   8.758383971
   H    19.798237752   1.435176695   8.405322383
   C    18.673323414   5.553740817   4.121750538
   H    19.729794016   5.830426684   4.043522580
   H    18.427635755   4.954068878   3.241445021
   H    18.066543572   6.464651831   4.088513284
   H    15.559353134   1.867531411   10.537140994
   C    12.809842239   3.960564825   10.847390749
   H    12.474921078   4.913376427   10.424856390
   H    12.057247085   3.205774982   10.603328536
   H    12.843196295   4.048939920   11.937947587
90
11-TS (CSS) (R=tBu)
Fe      17.892446301      3.197356051      9.987185681
B       18.523628798      6.162688073     10.375721725
C       18.465978228      6.563338303      7.734716541
H       18.794036694      7.587989897      7.774408722
C       18.204671859      5.781770105      6.660397037
H       18.235145036      6.020604856      5.612591031
C       17.919640378      4.522860852      8.519375542
C       21.040363806      5.577081958     11.030915972
H       21.378763582      6.598151235     11.071473928
C       21.738167468      4.428829566     11.193132165
H       22.775604901      4.284443901     11.434577284
C       19.604662726      3.873413685     10.697203184
C       16.481793675      6.413560655     12.034190636
H       16.654372565      7.461360223     12.214974033
C       15.526778990      5.589789089     12.524882082
H       14.722237007      5.797026054     13.207340015
C       16.846708935      4.375072081     11.146173398
C       18.735808753      7.745645998     10.675106713
C       18.034380719      8.735427982      9.955829904
H       17.370432143      8.442975880      9.147762079
C       18.137347721     10.095476190     10.258790856
H       17.583873676     10.822144844      9.668659812
C       18.938538815     10.521009908     11.318631020
H       19.027528685     11.578317687     11.554436599
C       19.602263181      9.564166205     12.086715377
H       20.204343858      9.871538228     12.938540491
C       19.489884713      8.207093264     11.773360965
H       19.990238782      7.492705963     12.420048715
N       17.676918786      1.663641805      9.763880550
N       18.254088636      5.800115125      8.869162139
N       17.854871055      4.523638876      7.148958469
N       19.726936920      5.233239282     10.763380659
N       20.845498396      3.375600106     11.000307431
N       17.283957214      5.663837970     11.190477081
N       15.755159519      4.327706282     11.972571295
C       16.834254728      0.059102411      9.271686872
C       17.792174771     -0.933952224      9.476712241
C       18.054932587     -1.622079409     10.715536219
C       17.261476939     -1.464941052     11.874735339
C       19.151585924     -2.510378263     10.798257014
C       17.557665754     -2.149206083     13.045348696
C       19.442228445     -3.196781997     11.970586565
C       18.649135935     -3.019657032     13.105547760
H       16.414601984     -0.789637558     11.854932759
H       19.776035269     -2.650380422      9.920289314
H       16.935326805     -2.000666627     13.922731153
H       20.293169219     -3.870587762     12.002821429
H       18.878638651     -3.548960182     14.024656880
H       15.967926885      0.086047184      9.927502045
H       18.505570158     -1.111091106      8.675792989
H       16.588181535      0.291872636      8.241017241
C       17.462864076      3.368307123      6.286192957
C       16.073657972      2.880336645      6.731259262
C       18.521814853      2.259977382      6.416133626
H       19.501912261      2.632190676      6.098405693
H       18.596279896      1.917020113      7.449646877
H       18.254247301      1.411115572      5.777159093
H       16.087357449      2.590517257      7.783368528
H       15.767089236      2.019245864      6.128049096
H       15.330068129      3.673884025      6.600650835
C       14.928511881      3.118572456     12.254859176
C       15.820889983      2.057010026     12.919386185
C       14.338532939      2.606980177     10.929760834
H       13.692776359      3.368218931     10.478942958
H       15.136318413      2.367328465     10.223799434
H       13.738861485      1.707688326     11.106638725
H       16.643157568      1.773654058     12.259670678
H       15.229503653      1.165116368     13.154110467
H       16.241897057      2.443172833     13.853883146
C       21.226950500      1.931107682     11.116024832
C       21.133168713      1.276512895      9.727453109
C       20.293280918      1.253041298     12.131344600
H       20.390238730      1.731190698     13.112595604
H       19.254852170      1.315269183     11.807192577
H       20.557367450      0.196050364     12.232533782
H       20.112138230      1.325838083      9.348062787
H       21.430799855      0.224785096      9.793705298
H       21.803807497      1.781291413      9.022805593
C       17.382136543      3.815242019      4.816420376
H       18.353639220      4.138844461      4.429317355
H       17.056870596      2.963348460      4.212763960
H       16.656402208      4.621744557      4.671498431
C       13.778159805      3.479730219     13.209614798
H       13.112711325      4.237537293     12.783719612
H       13.182137302      2.581078992     13.392300727
H       14.144930699      3.834925550     14.177870713
C       22.675065819      1.815121920     11.623726022
H       22.808321301      2.292860001     12.599662779
H       22.912628020      0.754077615     11.739205586
H       23.399225013      2.237536146     10.919336382
90
11-TS (OSS) (R=tBu)
  Fe    17.905934341   3.213018930   9.985671357
   B    18.525770245   6.167938194   10.373541865
   C    18.478984123   6.571720494   7.734981484
   H    18.801550403   7.597843314   7.780274575
   C    18.230080089   5.792176968   6.656144406
   H    18.266224597   6.034622870   5.609267126
   C    17.933954133   4.527501387   8.508013120
   C    21.051173463   5.608557837   11.026481337
   H    21.379328713   6.632857117   11.069422172
   C    21.761791583   4.467185159   11.183947844
   H    22.801293680   4.332648942   11.422879641
   C    19.632765964   3.890831135   10.692564414
   C    16.492219462   6.409007549   12.044324154
   H    16.661783902   7.457349245   12.224182864
   C    15.543916904   5.582058631   12.542625336
   H    14.744294972   5.786693189   13.231582001
   C    16.853555885   4.373330840   11.152445124
   C    18.721990176   7.750418034   10.673557963
   C    18.008390004   8.731772762   9.955691489
   H    17.350204599   8.432046121   9.145601925
   C    18.089793270   10.091052818   10.265996615
   H    17.527089181   10.813281409   9.679181480
   C    18.880818854   10.520791823   11.331339588
   H    18.952132101   11.578124568   11.573795409
   C    19.558892846   9.572000991   12.096219518
   H    20.153604852   9.885338814   12.950996999
   C    19.467971553   8.215550816   11.775339405
   H    19.975560098   7.504481947   12.419854956
   N    17.641894084   1.689701040   9.764160164
   N    18.260314219   5.804504842   8.865910589
   N    17.881258282   4.531143835   7.138134752
   N    19.740155460   5.251572496   10.761773078
   N    20.878498817   3.405950967   10.990885631
   N    17.289156146   5.662507658   11.192127613
   N    15.770410888   4.321092315   11.987211756
   C    16.807262947   0.068714556   9.282974862
   C    17.750667937  -0.928544147   9.503762182
   C    18.010071423  -1.601957231   10.757368263
   C    17.223862456  -1.414617911   11.917968459
   C    19.101885602  -2.495773679   10.849617369
   C    17.523412139  -2.078297588   13.101879680
   C    19.397871573  -3.160194576   12.035200004
   C    18.611691121  -2.954661591   13.172178849
   H    16.379199275  -0.734740197   11.889257186
   H    19.721229565  -2.656300152   9.969987674
   H    16.906387666  -1.909695221   13.980954195
   H    20.246818689  -3.837960300   12.075688888
   H    18.843973071  -3.467692446   14.101095586
   H    15.956716039   0.159669914   9.951637640
   H    18.453678938  -1.141323664   8.700117493
   H    16.587887799   0.335372620   8.254218473
   C    17.507522673   3.373702591   6.269533846
   C    16.114072508   2.878566186   6.692606176
   C    18.568038376   2.269273026   6.418077624
   H    19.553497926   2.645977395   6.123223341
   H    18.620318536   1.921486058   7.451248489
   H    18.317208964   1.422252340   5.769993267
   H    16.114817024   2.582519121   7.742919418
   H    15.820379982   2.019212473   6.080348412
   H    15.368970892   3.669497829   6.554715589
   C    14.954529056   3.107002760   12.282149377
   C    15.863503941   2.049158522   12.930289653
   C    14.343333625   2.594116137   10.967110228
   H    13.683517990   3.351705448   10.530636239
   H    15.128921705   2.360667594   10.246167116
   H    13.752507287   1.690928144   11.154472540
   H    16.670231875   1.762955442   12.253024335
   H    15.277689221   1.158325846   13.182428575
   H    16.305008304   2.439603276   13.853534225
   C    21.270170252   1.963686977   11.085814900
   C    21.164368958   1.325892803   9.690171533
   C    20.347669828   1.265552598   12.098061118
   H    20.443404416   1.733383574   13.084302981
   H    19.306690049   1.320973175   11.779013764
   H    20.622968470   0.210075602   12.186996402
   H    20.136416377   1.366424046   9.327343248
   H    21.477350508   0.277460948   9.737053922
   H    21.815970774   1.849045048   8.981179485
   C    17.450968654   3.820549221   4.798659562
   H    18.427492990   4.150215736   4.429759711
   H    17.141951658   2.967016910   4.188787446
   H    16.723133819   4.622778764   4.640508474
   C    13.820076392   3.462507170   13.257750535
   H    13.143563939   4.217338169   12.844239489
   H    13.231520306   2.561013224   13.450306835
   H    14.202487899   3.818829068   14.219576338
   C    22.723286008   1.852570601   11.579504623
   H    22.860510526   2.320854681   12.559517545
   H    22.971752906   0.792626496   11.680996302
   H    23.437299075   2.290197181   10.874024547
90
51a (R=tBu)
  Fe    17.720047855   3.744280107   9.776454537
   B    19.055082750   6.526687573   10.547712226
   C    19.094429846   7.453158572   8.061493925
   H    19.691194578   8.319578250   8.292037136
   C    18.634503612   7.020408133   6.862291873
   H    18.734967284   7.460628465   5.885040781
   C    17.982543136   5.522255410   8.439911257
   C    21.460554110   5.406261718   10.818345766
   H    21.979045507   6.335848095   10.980606867
   C    21.959422943   4.147988310   10.714848251
   H    22.973597188   3.799474816   10.800599499
   C    19.725393093   4.040521320   10.412653524
   C    17.213801804   6.948191775   12.395951175
   H    17.641058296   7.887721041   12.703329206
   C    16.108070998   6.308749812   12.852659307
   H    15.413535686   6.596738069   13.622314172
   C    17.018938821   5.044012818   11.223472878
   C    19.631333843   7.939558285   11.117345570
   C    19.153590789   9.180558728   10.648853119
   H    18.422054156   9.204376371   9.846616699
   C    19.567879239   10.396939098   11.196756852
   H    19.176811641   11.328973898   10.795573919
   C    20.470278690   10.417949069   12.260289415
   H    20.799381594   11.361471706   12.687056764
   C    20.923538056   9.206618626   12.783057145
   H    21.601354376   9.199120316   13.633249211
   C    20.500688555   7.997558825   12.225545594
   H    20.844692063   7.076065786   12.686558886
   N    16.989170459   2.249315709   9.156603019
   N    18.661934662   6.552580335   9.026780019
   N    17.939082390   5.838845990   7.110464559
   N    20.087234833   5.328981679   10.661911633
   N    20.876106388   3.309663321   10.476698706
   N    17.769011386   6.166144559   11.394040684
   N    15.998319487   5.128847519   12.122196190
   C    16.361708170   1.327681208   8.284034949
   C    15.984977431  -0.007968378   8.881958826
   C    15.258589024  -1.023370793   8.213379189
   C    14.797710588  -0.887167954   6.867968563
   C    14.958691291  -2.250966861   8.876188071
   C    14.091626150  -1.906207030   6.244819237
   C    14.251013432  -3.260704623   8.243228573
   C    13.809260664  -3.100832446   6.920508849
   H    15.006479983   0.027798987   6.321489279
   H    15.297275179  -2.383823920   9.901916560
   H    13.754685937  -1.773465273   5.218843263
   H    14.038982604  -4.184173800   8.776922516
   H    13.256207292  -3.894424727   6.425544418
   H    15.461804606   1.783479022   7.815809018
   H    16.320689742  -0.188772325   9.902051809
   C    14.916484279   4.107032823   12.275019045
   C    14.125421909   4.026186390   10.956603386
   H    14.777363756   3.729242850   10.131966466
   H    13.322271000   3.286859711   11.046737850
   H    13.677764944   4.996449201   10.715977507
   C    13.970888291   4.523610740   13.413066119
   H    13.479282572   5.480535164   13.209118773
   H    13.188650886   3.765708390   13.513807695
   H    14.493128064   4.591897987   14.373219806
   C    15.554806908   2.748554975   12.618002204
   H    14.769087400   2.003978834   12.786841312
   H    16.190486565   2.395927449   11.802329367
   H    16.156508194   2.826661849   13.530222779
   C    17.287197591   4.992467752   6.070324926
   C    15.858393289   4.660351898   6.533359677
   H    15.360347557   4.037061362   5.783349484
   H    15.878744531   4.123559585   7.483311567
   H    15.273523028   5.577031078   6.663127172
   C    18.118671870   3.709833243   5.888287558
   H    18.171945701   3.159562031   6.830990517
   H    17.662689959   3.066111353   5.127078544
   H    19.137240436   3.954256678   5.566617579
   C    17.220403683   5.756778516   4.737843256
   H    18.214645800   5.962951857   4.328707775
   H    16.687393652   5.143278352   4.005806221
   H    16.678687023   6.702596710   4.840138957
   C    20.959884256   1.830052827   10.272789915
   C    20.649392582   1.517777640   8.797936026
   H    21.360727131   2.025566575   8.137766765
   H    20.722294959   0.439775808   8.619328747
   H    19.638654119   1.842852721   8.542110575
   C    19.949611781   1.137512807   11.204754183
   H    18.923727074   1.409386179   10.946328720
   H    20.050075847   0.050809123   11.109459117
   H    20.139325585   1.410458425   12.248357536
   C    22.377781619   1.342345366   10.612656529
   H    22.653107702   1.583199607   11.644486847
   H    22.409665410   0.254784226   10.503126305
   H    23.132160372   1.760537507   9.938374201
   H    17.031757102   1.154121031   7.412544987
90
31a (R=tBu)
  Fe    17.849151585   3.686300042   9.211295501
   B    18.925699990   6.362153803   10.541185661
   C    19.153249087   7.639535288   8.211250012
   H    19.671594083   8.490910487   8.618166802
   C    18.828932149   7.364041285   6.922053312
   H    18.990574166   7.946332480   6.031730308
   C    18.136874122   5.633012240   8.200182707
   C    21.338959136   5.306451175   10.923635107
   H    21.798306822   6.229632270   11.233364970
   C    21.894496741   4.080378854   10.756163644
   H    22.904824421   3.751695879   10.925638353
   C    19.707609267   3.938425037   10.196701645
   C    16.857385853   6.441651997   12.172644124
   H    17.159372892   7.374724932   12.616911371
   C    15.780081804   5.664118074   12.438189388
   H    14.989372949   5.801842019   13.154418299
   C    16.969565375   4.662921476   10.801986501
   C    19.350597479   7.710285623   11.348755475
   C    18.845404975   8.979052648   10.998340989
   H    18.194373584   9.077442334   10.134722766
   C    19.127786700   10.128294243   11.740800166
   H    18.720217755   11.085921675   11.425559306
   C    19.919629248   10.048390278   12.886560956
   H    20.146895424   10.940138060   13.464699852
   C    20.394344038   8.800655554   13.291096922
   H    20.985912347   8.710997921   14.199192872
   C    20.102931319   7.659141478   12.539901668
   H    20.458248912   6.701601927   12.909377945
   N    17.328080800   2.355942899   8.203979166
   N    18.697251981   6.590167330   8.991544187
   N    18.191440673   6.128751590   6.929176755
   N    19.992608508   5.203850073   10.612577485
   N    20.876858689   3.240592332   10.313852585
   N    17.587771508   5.819761649   11.169630562
   N    15.856901494   4.566842621   11.583706790
   C    17.022949012   1.113117959   7.559549022
   C    16.787580050   0.013282449   8.549632186
   C    15.538003732  -0.524397736   8.949180950
   C    14.290331493  -0.138023560   8.375723359
   C    15.491333357  -1.523445867   9.967484862
   C    13.098101961  -0.716531789   8.788786791
   C    14.295208736  -2.095197450   10.371024578
   C    13.083338879  -1.699335929   9.787249460
   H    14.270028489   0.629239776   7.609119317
   H    16.424948202  -1.837539975   10.428664999
   H    12.164173295  -0.397628019   8.331910222
   H    14.298221932  -2.854600182   11.149324270
   H    12.145988491  -2.145321166   10.107284664
   H    16.175685898   1.230865422   6.862348446
   H    17.666648907  -0.321834535   9.095418711
   C    14.870745646   3.444129259   11.526974708
   C    14.185400805   3.457937253   10.148429353
   H    14.921827595   3.342008268   9.350305903
   H    13.469198973   2.633181738   10.077268586
   H    13.649010855   4.401040739   9.996268307
   C    13.810686124   3.627548874   12.625571018
   H    13.240296553   4.553298775   12.497190926
   H    13.103727650   2.795262845   12.569620157
   H    14.253460168   3.621317758   13.626892393
   C    15.617404226   2.120950261   11.761262683
   H    14.911304268   1.285320453   11.744620344
   H    16.361616362   1.946798061   10.981671607
   H    16.121550296   2.133915508   12.733769282
   C    17.669987652   5.424728933   5.716826358
   C    16.228203979   4.963393527   5.992601802
   H    15.818495468   4.488037477   5.094735814
   H    16.204518517   4.240568117   6.810631719
   H    15.592683951   5.817273705   6.250197719
   C    18.579347460   4.220058422   5.416351289
   H    18.553321725   3.511757253   6.247506905
   H    18.234515619   3.708917159   4.510892255
   H    19.612265088   4.546682893   5.254123895
   C    17.674165653   6.386455942   4.517063239
   H    18.686497112   6.693356078   4.234734542
   H    17.237795473   5.872297430   3.656309440
   H    17.074401387   7.281521240   4.711427560
   C    21.038386254   1.791063304   9.990654701
   C    20.932230937   1.607060994   8.465519736
   H    21.720004231   2.170844724   7.954260610
   H    21.043076957   0.548655540   8.205512649
   H    19.962328890   1.956252038   8.104309001
   C    19.940304195   1.000553977   10.721224828
   H    18.947578525   1.305482445   10.385409023
   H    20.061176396  -0.069198599   10.519611426
   H    20.006745637   1.157170625   11.802943172
   C    22.412862616   1.299855775   10.472685722
   H    22.543076992   1.450737977   11.549170380
   H    22.491377086   0.227509536   10.273332938
   H    23.236021277   1.791196843   9.944478390
   H    17.881739981   0.857439523   6.909461143
90
11a (R=tBu)
Fe    18.065648704   3.664838649   9.424765763
   B    18.955598918   6.377268815   10.567324176
   C    18.777983428   7.494969201   8.138926417
   H    19.198561880   8.444955945   8.420408763
   C    18.368575031   7.059631143   6.923137826
   H    18.340610445   7.577242226   5.981146953
   C    18.105843713   5.361592021   8.392023244
   C    21.451234480   5.472224021   10.892656281
   H    21.873512161   6.416501033   11.190579070
   C    22.058112989   4.275271924   10.709922669
   H    23.086814348   3.997082913   10.853079126
   C    19.871776724   4.030010900   10.187984833
   C    17.027145382   6.291273965   12.371639479
   H    17.298376220   7.231817439   12.820956137
   C    16.025750058   5.434396692   12.679991126
   H    15.275073176   5.499964080   13.446827255
   C    17.168858193   4.560738795   10.938451345
   C    19.303598733   7.793319924   11.278998783
   C    18.655113186   8.990277274   10.912151628
   H    17.938188150   8.985536307   10.097123922
   C    18.872321437   10.194268830   11.585915699
   H    18.354451048   11.094026262   11.262354521
   C    19.739406341   10.240852335   12.677208439
   H    19.916562678   11.176422307   13.201576531
   C    20.357646915   9.064631257   13.100608776
   H    21.009298406   9.074201511   13.971121418
   C    20.130907483   7.867308637   12.418145054
   H    20.592321620   6.964351911   12.806385777
   N    17.685649780   2.180792872   8.763051698
   N    18.581006423   6.463671861   9.041049979
   N    17.937967480   5.743626086   7.086782155
   N    20.106987000   5.307659736   10.606774994
   N    21.074975582   3.381066705   10.288666716
   N    17.720764577   5.750768568   11.301921705
   N    16.114653810   4.364841320   11.788478494
   C    17.451941340   0.936026888   8.070913489
   C    16.574795729   0.002093051   8.848864546
   C    15.188166428  -0.210310985   8.660723829
   C    14.425264033   0.426945808   7.638471407
   C    14.485723979  -1.095307571   9.532449122
   C    13.064935774   0.190309817   7.506360770
   C    13.126147849  -1.323341503   9.391549019
   C    12.400281684  -0.684250724   8.376410703
   H    14.913896985   1.117533037   6.958859419
   H    15.042064327  -1.595219304   10.321920912
   H    12.508884554   0.694997335   6.720178786
   H    12.620725071  -2.001325898   10.074665583
   H    11.334191992  -0.861420101   8.268075178
   H    17.023846769   1.135715633   7.074482026
   H    17.043289979  -0.497235498   9.694915599
   C    15.186301873   3.192769561   11.781404952
   C    14.481533699   3.128481469   10.416554679
   H    15.208480038   2.994760766   9.614324909
   H    13.784255042   2.285525577   10.392596909
   H    13.918337196   4.050870411   10.235813087
   C    14.127869222   3.360619438   12.884522731
   H    13.514896945   4.255224464   12.733858943
   H    13.460682578   2.494736002   12.856357816
   H    14.574773203   3.401333406   13.883243777
   C    16.002027053   1.918225850   12.054892440
   H    15.340382851   1.045949635   12.051247710
   H    16.763205532   1.779235294   11.285275684
   H    16.491465367   1.980563246   13.033248915
   C    17.404679483   4.888052803   5.982118657
   C    16.039926212   4.320698181   6.407020845
   H    15.626825295   3.710701372   5.596169369
   H    16.138314212   3.702114346   7.301227463
   H    15.336001112   5.132838995   6.617976867
   C    18.414535096   3.762070048   5.698862247
   H    18.563405983   3.153582096   6.593032098
   H    18.045717726   3.120492044   4.891183199
   H    19.379172350   4.180684604   5.392060874
   C    17.215830825   5.733889141   4.710909474
   H    18.164951866   6.113986255   4.319882748
   H    16.774586807   5.101152991   3.935792972
   H    16.538397074   6.577352244   4.878463430
   C    21.328745888   1.940021999   9.977699945
   C    21.131626694   1.720142306   8.468394025
   H    21.840307122   2.329139473   7.896670357
   H    21.302559675   0.667818184   8.217485872
   H    20.116762431   1.995837193   8.175804885
   C    20.362516645   1.073503904   10.803672635
   H    19.325741667   1.305582442   10.553715962
   H    20.548075535   0.013897550   10.596763133
   H    20.515033353   1.246911372   11.874484845
   C    22.773538302   1.570837822   10.356717605
   H    22.975469174   1.744362220   11.418593234
   H    22.921330832   0.505175121   10.160357863
   H    23.511496981   2.117970114   9.761428132
   H    18.419619800   0.434674711   7.881112947
90
31a-TS (R=tBu)
Fe    17.372389311   3.985315005   9.765974666
   B    19.075778682   6.475636997   10.446720575
   C    19.568809749   6.884913818   7.857834002
   H    20.239321722   7.713265489   8.008719960
   C    19.219016724   6.257980091   6.708896526
   H    19.507475322   6.469297067   5.694819835
   C    18.186627634   5.200141981   8.420530529
   C    21.088058783   4.986732352   11.393456953
   H    21.767087770   5.805141016   11.558065017
   C    21.289658100   3.656232714   11.556146804
   H    22.155548725   3.130008809   11.916987666
   C    19.202441850   3.945673716   10.734391518
   C    17.150515224   7.471841501   11.943648289
   H    17.729191951   8.332367445   12.233497179
   C    15.890416191   7.117336663   12.289785985
   H    15.184853490   7.618545842   12.928116972
   C    16.700592463   5.527001283   10.899740759
   C    19.823703925   7.859811442   10.848954454
   C    19.630258806   9.040437830   10.102806125
   H    19.007637779   9.016655706   9.213361782
   C    20.188739565   10.263328882   10.479926839
   H    20.018759198   11.145724877   9.867550703
   C    20.951477233   10.356284795   11.644059611
   H    21.393363598   11.304303704   11.939948578
   C    21.116974723   9.220631880   12.436201349
   H    21.679144735   9.281041290   13.365074915
   C    20.552534048   8.003700855   12.046639826
   H    20.664918421   7.154466842   12.713292675
   N    16.202320717   2.743985171   9.475750971
   N    18.907364141   6.255104211   8.897410128
   N    18.355025352   5.223360768   7.059466266
   N    19.797950691   5.159455050   10.920813236
   N    20.117340188   3.020830682   11.156826346
   N    17.638733894   6.497582221   11.087340526
   N    15.618022080   5.914604841   11.640820484
   C    15.027106193   2.049351807   9.066499808
   C    15.803434199   0.857479218   8.639416259
   C    16.061800190  -0.300993877   9.436170593
   C    15.542395371  -0.481314398   10.744750178
   C    16.841309440  -1.359749183   8.897673928
   C    15.783285234  -1.650043640   11.456750737
   C    17.074152890  -2.525820638   9.614175860
   C    16.548621278  -2.682609917   10.902449155
   H    14.959719807   0.311187938   11.203455961
   H    17.252201703  -1.248293313   7.896752424
   H    15.374042604  -1.758561750   12.458275787
   H    17.670767316  -3.319216017   9.170414008
   H    16.734052138  -3.593058604   11.465215844
   H    14.308612938   1.858942586   9.878525087
   H    16.261183389   0.907173069   7.657185126
   H    14.477339211   2.530443012   8.240384999
   C    17.737618431   4.274334809   6.084623741
   C    18.278254695   2.860578247   6.357529596
   C    18.106489076   4.683012172   4.648509922
   H    17.761758869   5.693679380   4.407896023
   H    19.184289567   4.623247441   4.466305855
   H    17.617976934   3.992440225   3.955324438
   H    19.369613911   2.842896776   6.266899671
   H    17.862131298   2.154505582   5.630429131
   H    18.003591457   2.530466412   7.360391494
   C    19.891335399   1.542966418   11.196796573
   C    18.683984599   1.256929515   12.105984463
   C    21.134617004   0.839932739   11.766149387
   H    22.019403628   0.997131402   11.140334490
   H    21.360512768   1.165992746   12.786614669
   H    20.940144247  -0.235661659   11.798020596
   H    18.876138356   1.621713134   13.121280828
   H    18.494284556   0.179980420   12.151347428
   H    17.786589263   1.743570118   11.719475063
   C    14.324710756   5.173345060   11.735682111
   C    14.593015711   3.781305007   12.334187877
   C    13.714410727   5.081496465   10.326413107
   H    13.484567474   6.082429239   9.945296856
   H    14.410656801   4.602005576   9.637941053
   H    12.785818564   4.501614730   10.353452518
   H    13.654202816   3.221850097   12.410935103
   H    15.017228286   3.876696714   13.339617454
   C    16.208684325   4.331140803   6.245187181
   H    15.837493738   5.337073271   6.021504375
   H    15.733766920   3.626866335   5.553767169
   H    15.923506653   4.071734812   7.265980786
   C    19.639000363   1.040897303   9.766429137
   H    20.490568896   1.281299446   9.120299127
   H    19.496774145  -0.044139404   9.770497030
   H    18.737539517   1.495656499   9.352311376
   H    15.293863776   3.220562575   11.712404511
   C    13.350185146   5.931000830   12.652916393
   H    13.118459792   6.930943046   12.272379665
   H    12.412247645   5.370356568   12.700930231
   H    13.733948037   6.020660944   13.674194044
90
11a-TS (R=tBu)
Fe    17.343342106   3.912066339   9.907939333
   B    19.104950125   6.488927536   10.453537144
   C    19.550917111   6.770053192   7.840709871
   H    20.238066333   7.593533357   7.933812938
   C    19.151204923   6.100473759   6.732570953
   H    19.409220902   6.263329207   5.701706951
   C    18.159677907   5.131876249   8.529294174
   C    21.064881855   4.985791040   11.487051502
   H    21.782256260   5.779814409   11.604498825
   C    21.198823883   3.658377545   11.732832171
   H    22.037206818   3.113854074   12.128926698
   C    19.126511271   4.005163030   10.886479872
   C    17.150114389   7.571473813   11.822580694
   H    17.714797034   8.458468950   12.055165288
   C    15.885393075   7.230806797   12.157229333
   H    15.158657174   7.772430317   12.734643224
   C    16.758552615   5.531973445   10.928627517
   C    19.876710249   7.879555644   10.791678023
   C    19.711246018   9.030560641   9.993284095
   H    19.084110231   8.983268250   9.107873205
   C    20.305375708   10.254286011   10.310438874
   H    20.154413579   11.111116183   9.658062159
   C    21.080549122   10.381424038   11.463477541
   H    21.550548105   11.329322030   11.711857311
   C    21.219735662   9.278331430   12.305626398
   H    21.790770505   9.364792495   13.227024051
   C    20.618639491   8.060505378   11.976745719
   H    20.715239601   7.239866990   12.680869796
   N    16.030852747   2.805173246   9.729817862
   N    18.921285272   6.191345623   8.924445445
   N    18.283233041   5.099033310   7.157619443
   N    19.789288987   5.188661684   10.999411899
   N    19.997157012   3.059318245   11.371171544
   N    17.672641590   6.533805235   11.072967104
   N    15.643029786   5.973664932   11.606405684
   C    14.850829190   2.036283911   9.465101465
   C    15.613591315   1.033420474   8.680113799
   C    16.125163051  -0.213298159   9.161774878
   C    15.926059963  -0.678245175   10.487822703
   C    16.835000123  -1.065744807   8.275881358
   C    16.403221687  -1.919560003   10.890990856
   C    17.305726381  -2.306518960   8.685310406
   C    17.097181643  -2.745875834   9.998206891
   H    15.405780043  -0.048365758   11.202120098
   H    17.003445042  -0.733829242   7.254008980
   H    16.234844525  -2.249534010   11.913187519
   H    17.841638344  -2.936680754   7.980034292
   H    17.466891167  -3.715160583   10.319576708
   H    14.360683945   1.632253728   10.363439734
   H    15.822446597   1.294298084   7.648648778
   H    14.086237050   2.557105024   8.866624671
   C    17.628961765   4.125002938   6.232712408
   C    18.186769232   2.721232972   6.523580416
   C    17.944848568   4.488823394   4.771193479
   H    17.598406457   5.495108723   4.515596686
   H    19.013453450   4.413763843   4.545550850
   H    17.422345228   3.783323211   4.118983767
   H    19.274378380   2.707855611   6.395359396
   H    17.751458326   1.991845937   5.831514003
   H    17.950023025   2.412962935   7.542731258
   C    19.711247969   1.597979078   11.504070966
   C    18.483078551   1.418139094   12.413123117
   C    20.916541512   0.882900890   12.137288205
   H    21.813826862   0.956609288   11.514094504
   H    21.145774734   1.268855180   13.135726513
   H    20.673485297  -0.178250861   12.239675829
   H    18.678443062   1.837247044   13.406377532
   H    18.253420654   0.353436620   12.521505499
   H    17.611465945   1.916216698   11.983567033
   C    14.324751160   5.278660243   11.712367347
   C    14.531241074   3.921488050   12.406882053
   C    13.738886355   5.144778815   10.295736789
   H    13.521632780   6.137396554   9.885785000
   H    14.448546833   4.647083676   9.635552905
   H    12.805228303   4.572836245   10.321685022
   H    13.579401758   3.382210030   12.464144030
   H    14.897769601   4.076557849   13.427636096
   C    16.106016153   4.187940288   6.440613566
   H    15.731425010   5.188470963   6.198667138
   H    15.610096727   3.467771124   5.780401256
   H    15.852109896   3.958829614   7.477046665
   C    19.461995483   1.010294457   10.105909914
   H    20.325064506   1.190955208   9.455975016
   H    19.295487205  -0.068851754   10.173472012
   H    18.574799158   1.455101844   9.651335802
   H    15.256322834   3.313488497   11.864882883
   C    13.348195934   6.110159969   12.564185094
   H    13.138423974   7.088338348   12.120211632
   H    12.400292727   5.567443892   12.624202491
   H    13.711383933   6.254478190   13.586624506
90
52 (R=tBu)
Fe    17.740446794   3.802783020   9.756245856
   B    19.105266215   6.577509058   10.535361462
   C    19.055325963   7.471925476   8.028316919
   H    19.650724614   8.345864508   8.230191045
   C    18.541923857   7.033376238   6.851617883
   H    18.588117908   7.474592561   5.871275801
   C    17.996772147   5.531312947   8.453204429
   C    21.522387387   5.470895932   10.824670067
   H    22.046314198   6.406157653   10.923324951
   C    22.016937690   4.206213808   10.807483182
   H    23.029105036   3.858528399   10.921155906
   C    19.781143654   4.087451777   10.501975874
   C    17.332484766   7.037686728   12.424518740
   H    17.787282719   7.971393713   12.707355074
   C    16.239341436   6.422322682   12.934388796
   H    15.586100930   6.725538312   13.733738041
   C    17.058171396   5.117362974   11.277268827
   C    19.680902531   8.015030277   11.043347432
   C    19.172073285   9.236015440   10.554871265
   H    18.411551701   9.228089700   9.779602215
   C    19.587704482   10.473749683   11.052026015
   H    19.170022491   11.387637920   10.636445838
   C    20.524385076   10.538819412   12.083852811
   H    20.855175680   11.498948769   12.470835624
   C    21.007925942   9.349198612   12.628911820
   H    21.711505319   9.375536025   13.457687866
   C    20.582503601   8.118363324   12.122767877
   H    20.949799925   7.216767070   12.603840129
   N    16.893946254   2.167935199   9.140344146
   N    18.692365559   6.563433137   9.009879138
   N    17.881834565   5.841306969   7.128499809
   N    20.147228286   5.387933151   10.673216299
   N    20.929270941   3.361119083   10.621483593
   N    17.834102674   6.235125462   11.405555510
   N    16.083729735   5.235429763   12.222372382
   C    16.998657925   1.163645933   8.114007989
   C    16.501650310   0.815860550   9.484760359
   C    15.066273818   0.461123634   9.714722855
   C    14.027629820   1.130953054   9.051606891
   C    14.733114862  -0.573932487   10.598117750
   C    12.698444327   0.767927858   9.258656082
   C    13.401852719  -0.936413144   10.812674734
   C    12.377931431  -0.267452135   10.141818878
   H    14.275343980   1.950839406   8.383429489
   H    15.527991810  -1.100000996   11.123480387
   H    11.906864764   1.297069695   8.733455362
   H    13.165592171  -1.740099597   11.505871714
   H    11.340517628  -0.546422232   10.306311947
   H    16.274852877   1.176131710   7.292083009
   H    17.184090388   0.231853885   10.115101517
   C    14.986451357   4.242126401   12.419137407
   C    14.137177115   4.188359242   11.138136320
   H    14.740660825   3.869296823   10.285942576
   H    13.316748652   3.474126709   11.258170004
   H    13.713417533   5.174923990   10.920414595
   C    14.101847533   4.669470996   13.601070349
   H    13.612121505   5.631891742   13.420352987
   H    13.316776750   3.920699996   13.738680731
   H    14.669500675   4.732284173   14.535255306
   C    15.612535872   2.870978894   12.727087245
   H    14.827896702   2.120388354   12.862900749
   H    16.255596498   2.541630715   11.908848532
   H    16.212780832   2.921044554   13.642075339
   C    17.203228955   4.981611214   6.113615255
   C    15.836073388   4.538371023   6.662742936
   H    15.312112592   3.949369235   5.902263620
   H    15.943213016   3.924129816   7.559684209
   H    15.220098070   5.410365458   6.906206267
   C    18.102805164   3.767431161   5.822714679
   H    18.268031305   3.184368319   6.730703148
   H    17.632862417   3.117136778   5.077455098
   H    19.073952056   4.091745722   5.433340601
   C    16.986577700   5.782803126   4.819430247
   H    17.930085610   6.056362404   4.336554408
   H    16.427237968   5.163397506   4.112956927
   H    16.406272921   6.692962777   5.001130709
   C    20.990082484   1.873208350   10.516161381
   C    20.689446927   1.470279956   9.062097693
   H    21.412458414   1.924405908   8.376323347
   H    20.746690589   0.382179605   8.952024041
   H    19.685549442   1.793968819   8.778095725
   C    19.950468735   1.265757173   11.474877394
   H    18.939611958   1.577278626   11.202906406
   H    19.999355756   0.172617092   11.430505157
   H    20.144968013   1.579086348   12.505781064
   C    22.391189993   1.382003896   10.910296586
   H    22.654463800   1.684893108   11.928753542
   H    22.404763064   0.289211526   10.871907208
   H    23.163204598   1.743859754   10.223683163
   H    17.984798058   0.791101422   7.811044001
90
32 (R=tBu)
Fe    17.794506264   3.842825865   9.830575859
   B    19.061976004   6.600938799   10.509057257
   C    19.003100737   7.489996850   7.999715860
   H    19.549593072   8.394111664   8.205182729
   C    18.538936990   7.017816979   6.816932290
   H    18.587107717   7.452766316   5.833900011
   C    18.036596369   5.493122330   8.421122810
   C    21.440958390   5.427252913   10.823492023
   H    21.998503558   6.342972199   10.920279308
   C    21.883895561   4.146033358   10.813520503
   H    22.880113396   3.759981261   10.937808074
   C    19.646111110   4.113819895   10.488795794
   C    17.223571278   7.062188412   12.342783711
   H    17.595920135   8.047263632   12.567471104
   C    16.188337052   6.380851109   12.889708010
   H    15.504654421   6.670537012   13.668118256
   C    17.121946084   5.066708690   11.304604776
   C    19.632485671   8.036637210   11.022041195
   C    19.102982738   9.254046311   10.544823231
   H    18.327679374   9.239894017   9.784531012
   C    19.518801636   10.494746810   11.032982025
   H    19.086323355   11.405555611   10.625545592
   C    20.477099018   10.566596821   12.044693370
   H    20.810226176   11.529353570   12.423215259
   C    20.979411362   9.380753368   12.580446844
   H    21.699697941   9.412486586   13.394510186
   C    20.552308604   8.146532328   12.083999331
   H    20.934737060   7.248552160   12.559337312
   N    16.997231733   2.256217590   9.130904238
   N    18.663204192   6.572008563   8.980861373
   N    17.930219930   5.797120847   7.090766370
   N    20.066676311   5.398895696   10.664655777
   N    20.766886757   3.335655476   10.626032335
   N    17.795131071   6.250437408   11.374714260
   N    16.138139696   5.145557149   12.247527577
   C    16.968735601   1.346290654   8.009477029
   C    16.551544117   0.884358781   9.367581871
   C    15.122358617   0.566232333   9.665107893
   C    14.064142498   1.266592356   9.066845443
   C    14.812867047  -0.477615041   10.547511551
   C    12.740359018   0.926488787   9.337878847
   C    13.487747257  -0.816929872   10.825842733
   C    12.444331059  -0.116609710   10.220265665
   H    14.285810591   2.091388603   8.395553953
   H    15.622426181  -1.030476697   11.019877807
   H    11.934460440   1.479620256   8.861682108
   H    13.272019883  -1.629095179   11.515665777
   H    11.411349643  -0.378812186   10.432673918
   H    16.195114860   1.474831987   7.247545695
   H    17.248344481   0.229014822   9.899664786
   C    15.104805099   4.097739323   12.494356254
   C    14.139566723   4.083174169   11.296583311
   H    14.677044406   3.848452126   10.375580553
   H    13.362481264   3.326074211   11.440066058
   H    13.657898199   5.061127169   11.184344804
   C    14.328061900   4.425596380   13.779413734
   H    13.739940135   5.344141944   13.686391784
   H    13.628498795   3.609611651   13.980469816
   H    14.994171833   4.518546813   14.643319827
   C    15.802297931   2.739315018   12.668132790
   H    15.056272056   1.956677223   12.836238392
   H    16.372742693   2.476440191   11.776533605
   H    16.483588838   2.765802264   13.525576830
   C    17.307915519   4.912063840   6.063647494
   C    15.915936666   4.483127683   6.558026261
   H    15.448261914   3.824473656   5.817967242
   H    15.980614120   3.955365136   7.511041055
   H    15.274610295   5.361273430   6.689231709
   C    18.231442040   3.700781018   5.844815444
   H    18.385968007   3.162978608   6.780786132
   H    17.792869359   3.011754233   5.114922222
   H    19.206387415   4.027699130   5.466918237
   C    17.148867324   5.674657605   4.737649674
   H    18.112508163   5.944265025   4.293851779
   H    16.631104132   5.028048648   4.023397585
   H    16.550842140   6.583006655   4.862145655
   C    20.805021169   1.845338762   10.545985046
   C    20.534907810   1.423725141   9.091855475
   H    21.297817425   1.836639582   8.423204011
   H    20.554365214   0.332059292   9.004248363
   H    19.554877212   1.784133412   8.774888356
   C    19.741686204   1.271900361   11.498057609
   H    18.743726427   1.610559587   11.214425692
   H    19.762699889   0.177516237   11.461355094
   H    19.937893983   1.587047791   12.528199117
   C    22.188739557   1.332282581   10.977575647
   H    22.444856045   1.655824649   11.991454962
   H    22.172667845   0.238803882   10.969347272
   H    22.981125953   1.651562302   10.293224932
   H    17.914312005   0.973885261   7.601882404
90
12 (R=tBu)
Fe    17.740416952   3.873820330   9.819837339
   B    19.121633700   6.606313716   10.554160221
   C    18.932713641   7.423035897   8.050471839
   H    19.506221197   8.320400846   8.205259819
   C    18.375050750   6.938605421   6.918246319
   H    18.352109444   7.360846633   5.930405912
   C    17.990194088   5.432651133   8.580296969
   C    21.448936174   5.341990817   10.907827218
   H    22.048308172   6.228990027   11.019744264
   C    21.826202986   4.040501763   10.906653724
   H    22.798317672   3.605560127   11.055825702
   C    19.595509771   4.123303286   10.492587249
   C    17.311873460   7.035016506   12.440432725
   H    17.730906789   7.972804873   12.765610922
   C    16.224801220   6.361230309   12.888648408
   H    15.534347106   6.609755259   13.675068882
   C    17.149239682   5.154835442   11.204256549
   C    19.718785945   8.042106777   11.029994284
   C    19.186281057   9.257643532   10.551879651
   H    18.396198091   9.240685457   9.806966734
   C    19.617349523   10.500694554   11.020761088
   H    19.180744064   11.410122167   10.614561207
   C    20.595173356   10.577213794   12.013127600
   H    20.939614192   11.541806091   12.376760450
   C    21.103053175   9.394119124   12.549308221
   H    21.839695704   9.430096073   13.348526989
   C    20.660924989   8.157316786   12.072071162
   H    21.048454053   7.262482037   12.548552098
   N    17.145265308   2.338615403   8.839306749
   N    18.661886928   6.525313417   9.062107312
   N    17.773301203   5.726973085   7.245743784
   N    20.084237886   5.379185428   10.701074976
   N    20.678979380   3.288520891   10.670527822
   N    17.864206327   6.287985500   11.417497257
   N    16.128360737   5.198564990   12.124874898
   C    17.075925044   1.362405310   7.784208863
   C    16.775055308   0.948030722   9.182163596
   C    15.383065400   0.581472120   9.584670452
   C    14.255991523   1.215193376   9.039038256
   C    15.178786797  -0.449337820   10.512235675
   C    12.969637253   0.824981666   9.406370399
   C    13.891534311  -0.838754440   10.886984407
   C    12.779587043  -0.203069247   10.334380485
   H    14.393642205   2.025560808   8.329704416
   H    16.041605866  -0.952600679   10.944013104
   H    12.109818614   1.326132231   8.968199285
   H    13.758945444  -1.639066531   11.610771929
   H    11.775766748  -0.503232639   10.622627869
   H    16.247534932   1.414133241   7.071143872
   H    17.532293405   0.339049120   9.684467841
   C    15.033096504   4.195554662   12.244113270
   C    14.166719990   4.267524873   10.974826453
   H    14.764351274   4.049704277   10.086935348
   H    13.352935718   3.538049940   11.025807545
   H    13.735741531   5.269112449   10.868140074
   C    14.160333665   4.506189838   13.471501097
   H    13.647662643   5.468818416   13.378882868
   H    13.392479923   3.732350410   13.557761246
   H    14.743152677   4.504400679   14.398305469
   C    15.657563548   2.802687186   12.424403408
   H    14.876521164   2.043408445   12.524478877
   H    16.265782335   2.530434921   11.558796068
   H    16.290533032   2.779487617   13.318017791
   C    17.087092914   4.884953492   6.217732269
   C    15.738752302   4.403978388   6.777082643
   H    15.229119497   3.789489232   6.026813417
   H    15.875848482   3.815625399   7.684385232
   H    15.100339999   5.265551455   7.002325798
   C    18.035258954   3.733383545   5.841148239
   H    18.349869087   3.191333063   6.730735858
   H    17.543784608   3.035851307   5.154634841
   H    18.926282423   4.132513373   5.343901139
   C    16.794732679   5.715987191   4.952455245
   H    17.704046660   6.017474785   4.423944502
   H    16.214140884   5.094968979   4.264260671
   H    16.202417734   6.608472330   5.177995131
   C    20.660028537   1.796456660   10.628722015
   C    20.436513400   1.342294240   9.176613622
   H    21.264431930   1.678575322   8.543300726
   H    20.385803561   0.249274470   9.123599958
   H    19.505903997   1.766640073   8.795534424
   C    19.542144198   1.296834492   11.559483327
   H    18.567340584   1.664437155   11.236152765
   H    19.511945762   0.202137692   11.558306367
   H    19.716726990   1.636943192   12.585454364
   C    21.998599053   1.233996832   11.137123357
   H    22.223456204   1.568740592   12.154752730
   H    21.933301274   0.142235619   11.150222980
   H    22.834147979   1.501869927   10.483161831
   H    18.008656875   1.010278219   7.329797747
38
51 (R=H)
  Fe    17.124757957   3.949636454   10.014684486
   B    18.916369791   6.526390069   10.625876687
   C    19.642850740   6.686393158   8.039134393
   H    20.368459613   7.469314772   8.178438513
   C    19.343183190   5.975303626   6.917647430
   H    19.728709889   6.039032481   5.912741673
   C    18.068925797   5.191637202   8.616245234
   C    20.834641033   4.974776565   11.710505368
   H    21.554864470   5.764090657   11.842090893
   C    20.969955586   3.637175598   11.923455423
   H    21.801440408   3.058110111   12.292021688
   C    18.889248843   4.020305686   11.123356552
   C    16.892702830   7.736269461   11.836988937
   H    17.467279439   8.619925773   12.056555607
   C    15.596065741   7.448511799   12.122434714
   H    14.834975418   8.019538162   12.629325793
   C    16.493460077   5.672536197   11.020121204
   C    19.720677224   7.882130391   11.001638257
   C    19.697230632   9.018525299   10.168286785
   H    19.164871105   8.979987353   9.222621290
   C    20.318182277   10.217985553   10.524754505
   H    20.280028816   11.066688089   9.846873678
   C    20.976981153   10.330995527   11.749206719
   H    21.465158739   11.260185431   12.028910378
   C    20.979421641   9.239705061   12.618414638
   H    21.461638330   9.317818707   13.589264963
   C    20.354833553   8.045782178   12.249595959
   H    20.345508448   7.231108486   12.967321936
   N    17.220432143   2.464131595   9.315595050
   N    18.837822800   6.217895782   9.071416560
   N    18.372408119   5.067338008   7.305068434
   N    19.545898422   5.205011661   11.242034276
   N    19.757383416   3.079591491   11.554823568
   N    17.434633450   6.646644488   11.164409343
   N    15.380181728   6.177753894   11.610012988
   H    14.509859928   5.670968927   11.656314933
   H    19.531741704   2.096348944   11.519129257
   H    17.972583266   4.336179859   6.735636128
38
31 (R=H)
  Fe    17.194048058   3.974386224   9.959026281
   B    19.006950494   6.490708579   10.635345669
   C    19.632572497   6.670651456   8.008336273
   H    20.332799623   7.482447934   8.107021444
   C    19.277692716   5.963320351   6.902078002
   H    19.580754968   6.057000996   5.871799513
   C    18.157758667   5.115470531   8.678112557
   C    20.889970261   4.945997925   11.811799013
   H    21.600149420   5.735107176   11.990636636
   C    21.002177844   3.612444109   12.054446382
   H    21.798544404   3.035461437   12.496719092
   C    18.975050530   3.994273566   11.097125179
   C    16.897055317   7.569537481   11.865845489
   H    17.417835153   8.464228698   12.163173337
   C    15.607168928   7.196518511   12.073674949
   H    14.795533237   7.694611380   12.578532292
   C    16.641549062   5.549542852   10.917638926
   C    19.765633578   7.871285886   11.011517836
   C    19.700136030   9.002863157   10.173452049
   H    19.163392638   8.943131994   9.231823578
   C    20.280473415   10.224933970   10.521355280
   H    20.210010048   11.068472280   9.839747099
   C    20.939408645   10.366856483   11.742901149
   H    21.396849245   11.313599564   12.016292589
   C    20.981302396   9.281183340   12.617810236
   H    21.462863857   9.381750210   13.587019307
   C    20.396519550   8.064275029   12.257514760
   H    20.416823072   7.255834118   12.981548917
   N    15.885919599   3.317920120   9.434798247
   N    18.921179732   6.163509030   9.088432595
   N    18.362171068   5.019367613   7.342557572
   N    19.641163246   5.172151359   11.248912180
   N    19.811099610   3.056569404   11.612096149
   N    17.524140384   6.554386886   11.150626262
   N    15.476744556   5.947612275   11.478759289
   H    14.642269047   5.383535155   11.432694060
   H    19.581810018   2.074808712   11.630081304
   H    17.907482635   4.318584062   6.777956727
38
11 (R=H)
  Fe    17.297479153   4.071696825   10.005012146
   B    18.968956652   6.508363946   10.602600360
   C    19.580442332   6.712898330   7.968164230
   H    20.271939585   7.532298692   8.068310902
   C    19.236885280   6.005662388   6.861610358
   H    19.543125050   6.101948732   5.832103337
   C    18.133679277   5.125291305   8.633475213
   C    20.819686896   4.924572586   11.796383103
   H    21.538256835   5.703303732   11.988348876
   C    20.909642094   3.591086284   12.033850720
   H    21.691564390   2.999183797   12.482405248
   C    18.915338056   3.998339308   11.039325982
   C    16.860535999   7.632802268   11.810389722
   H    17.383578171   8.539850658   12.065555283
   C    15.576915741   7.266915479   12.053650372
   H    14.771558283   7.781793340   12.552696753
   C    16.592099750   5.576253939   10.939885191
   C    19.744526425   7.872879750   10.989987167
   C    19.704103900   9.013533400   10.163243249
   H    19.174781102   8.973109055   9.215835227
   C    20.301180265   10.221945975   10.530224639
   H    20.252421001   11.074403799   9.856791692
   C    20.949534667   10.338995118   11.759569827
   H    21.420916705   11.275383991   12.047389057
   C    20.965614351   9.244110664   12.623687232
   H    21.439745441   9.327036576   13.598845680
   C    20.364056324   8.041842623   12.244895096
   H    20.363093437   7.224170561   12.959543445
   N    16.499079704   2.849781641   9.691796088
   N    18.879297203   6.191057801   9.052113988
   N    18.339363086   5.036145067   7.297428531
   N    19.581520254   5.178882138   11.212222755
   N    19.720513059   3.043235360   11.563400595
   N    17.482334923   6.591528447   11.126546647
   N    15.435679446   5.993179830   11.506017932
   H    14.598533981   5.432791460   11.514716470
   H    19.472767916   2.066725466   11.570809836
   H    17.903596245   4.330125516   6.725873883
54
51a (R=H)
  Fe    18.208881187   2.822767661   8.852914146
   B    18.210709960   5.680735609   10.328300004
   C    18.901451540   6.992667728   8.080066278
   H    19.028390214   7.954131413   8.548079964
   C    19.120310401   6.627083960   6.788807752
   H    19.440543990   7.199460625   5.932396657
   C    18.461579970   4.786135971   7.947835789
   C    20.530763464   5.085717322   11.556998855
   H    20.667809487   6.058776877   11.997429317
   C    21.349389327   4.000432952   11.588671973
   H    22.299583279   3.838881492   12.072740063
   C    19.530703524   3.489101593   10.326226258
   C    15.735187010   5.239968437   11.182382519
   H    15.657772998   6.193139680   11.677317478
   C    14.832795584   4.231018762   11.084198345
   H    13.832015252   4.131241719   11.473485826
   C    16.705375438   3.608631640   9.972521111
   C    18.062040092   7.062665646   11.163138035
   C    17.462606596   8.209737817   10.605240148
   H    17.136067859   8.195629084   9.569611876
   C    17.239175257   9.371019821   11.348816716
   H    16.780482327   10.235299831   10.874616306
   C    17.592181430   9.419098872   12.697520881
   H    17.423394287   10.321409988   13.279651566
   C    18.142323074   8.284988802   13.294129748
   H    18.393749285   8.293239593   14.352011328
   C    18.360656852   7.130807940   12.538960781
   H    18.752266327   6.254886793   13.047899939
   N    17.964557427   1.449835029   7.795609656
   N    18.475784047   5.866882123   8.776273591
   N    18.837453841   5.270509112   6.739298689
   N    19.409670446   4.755890035   10.806139994
   N    20.707689623   3.034788505   10.828384342
   N    16.885969254   4.850524932   10.500292991
   N    15.454468885   3.241744127   10.334779849
   H    15.044656423   2.353117028   10.075931614
   H    21.065872770   2.114412441   10.626598821
   H    18.913510189   4.680803786   5.924710176
   C    17.432284533   0.113963256   7.809856774
   C    17.034389985  -0.357897675   9.184875311
   C    15.740468621  -0.275656404   9.753281661
   C    14.598021301   0.190545189   9.030142069
   C    15.523671036  -0.660583090   11.112204592
   C    13.345561020   0.257516722   9.629424087
   C    14.269980220  -0.590275053   11.697410589
   C    13.165102959  -0.131243807   10.963785397
   H    14.712168887   0.502204790   7.997068619
   H    16.373386062  -1.012770073   11.691909071
   H    12.496566078   0.614882618   9.051687546
   H    14.144082293  -0.889375754   12.734817237
   H    12.182858826  -0.077000577   11.423856392
   H    16.592713346   0.024778629   7.100029257
   H    17.844228088  -0.673588210   9.840918195
   H    18.208268029  -0.560349022   7.406917125
54
31a (R=H)
Fe    18.084736822   3.017575992   8.561832687
   B    18.166093866   5.685814300   10.322997989
   C    18.718399970   7.152840558   8.108927694
   H    18.860484166   8.096353154   8.609087847
   C    18.860653666   6.842882297   6.790833196
   H    19.116692426   7.454099656   5.939883944
   C    18.309968915   4.945613915   7.917360823
   C    20.493223727   4.786799712   11.384570240
   H    20.709065784   5.654361524   11.985218594
   C    21.232601805   3.661570482   11.193742501
   H    22.180248930   3.354542096   11.606896792
   C    19.354630565   3.504701965   9.929514215
   C    15.701986143   5.097646721   11.167251259
   H    15.606132676   5.962655048   11.802582823
   C    14.830595279   4.082898848   10.924121750
   H    13.842097741   3.885577095   11.306800987
   C    16.709201111   3.700209402   9.719091270
   C    18.084857437   6.966401001   11.303691524
   C    17.506735136   8.186511180   10.899850163
   H    17.135352781   8.295975053   9.885063376
   C    17.361445420   9.267153539   11.773497212
   H    16.913651367   10.192160547   11.418403178
   C    17.779044298   9.158083269   13.099802070
   H    17.672183811   9.997430391   13.782163802
   C    18.313911591   7.949075583   13.544619149
   H    18.616494454   7.836290690   14.582962499
   C    18.452364483   6.876364146   12.661441990
   H    18.835937306   5.938532385   13.052239505
   N    18.063563841   1.392289708   8.325404880
   N    18.361298652   5.995400323   8.780673936
   N    18.598150243   5.484704497   6.702240439
   N    19.334347465   4.671232884   10.627861460
   N    20.506369735   2.886449525   10.300504086
   N    16.848517551   4.852464810   10.423868944
   N    15.471447352   3.239704348   10.027943226
   H    15.110633225   2.361026911   9.679305424
   H    20.780894201   1.993848262   9.921575387
   H    18.639772968   4.931922673   5.859925126
   C    18.020668093  -0.001251968   8.747749360
   C    17.321602930  -0.161553452   10.063272789
   C    15.915712447  -0.127967742   10.235135365
   C    15.010379089   0.003013615   9.139110491
   C    15.343327533  -0.209790392   11.538453189
   C    13.636551827   0.048873855   9.346655710
   C    13.971189269  -0.168707453   11.732061382
   C    13.101773079  -0.037109524   10.639495991
   H    15.407048309   0.089058229   8.132686723
   H    16.008592661  -0.304321715   12.392849271
   H    12.971358995   0.156798231   8.493415102
   H    13.568762202  -0.230595130   12.740077603
   H    12.027442414   0.003145538   10.793597479
   H    17.528169948  -0.598610627   7.963394798
   H    17.933397840  -0.142660561   10.962842548
   H    19.046620141  -0.397323889   8.825147403
54
11a (R=H)
  Fe    18.160899429   3.101148446   8.329282864
   B    18.183361164   5.617627499   10.323405465
   C    18.910339300   7.251196830   8.284794337
   H    19.038276101   8.144952317   8.872469448
   C    19.127256679   7.051683728   6.955648227
   H    19.446025835   7.727528289   6.177828616
   C    18.465374945   5.080576278   7.877009469
   C    20.405856863   4.567524098   11.465202110
   H    20.594423881   5.375911405   12.151486375
   C    21.132505889   3.440934419   11.233969408
   H    22.040010598   3.074789646   11.687128901
   C    19.352368914   3.445055902   9.825767711
   C    15.663715856   5.022824864   10.959750588
   H    15.547607606   5.834586612   11.659182223
   C    14.787964766   4.056390921   10.579911417
   H    13.774268024   3.852240534   10.885008106
   C    16.726274011   3.732290755   9.448110608
   C    18.058479186   6.817985222   11.398348624
   C    17.527794686   8.078412565   11.057666766
   H    17.230396534   8.277911178   10.032247409
   C    17.335387835   9.087219244   12.004979548
   H    16.927096084   10.046672652   11.696766947
   C    17.654030259   8.861914630   13.344254801
   H    17.509328698   9.644436110   14.084757638
   C    18.140544454   7.610959041   13.723475186
   H    18.366595922   7.407961398   14.767516490
   C    18.327902965   6.611378617   12.766557175
   H    18.670383805   5.638038550   13.105412307
   N    17.954324355   1.525618487   7.910569543
   N    18.486023562   6.050440509   8.829911095
   N    18.840746342   5.713681797   6.733286770
   N    19.306944702   4.549354443   10.617290707
   N    20.459118367   2.765197752   10.226502858
   N    16.845470582   4.815817628   10.259552998
   N    15.460269190   3.283802786   9.643226360
   H    15.110456681   2.428540401   9.235794738
   H    20.740904127   1.899017673   9.794666235
   H    18.920373632   5.234928440   5.849325469
   C    17.537831586   0.153823075   8.165460539
   C    17.188531329  -0.042721000   9.609193767
   C    15.891247973  -0.039342094   10.176006145
   C    14.692385641  -0.029205181   9.398502484
   C    15.733935999  -0.019290087   11.595081218
   C    13.442509318   0.017240169   10.004341450
   C    14.482631287   0.027789619   12.186994376
   C    13.321417309   0.051099125   11.399824575
   H    14.757969050  -0.068546830   8.315458892
   H    16.627329891  -0.024391483   12.214632708
   H    12.548887489   0.023396461   9.384947925
   H    14.401986485   0.054662731   13.270738954
   H    12.341401282   0.089346936   11.866267801
   H    16.696951322  -0.101599838   7.503705366
   H    18.027843171  -0.021677092   10.301985985
   H    18.355655263  -0.529444683   7.877703119
54
51-TS (R=H)
  Fe    17.342282845   3.972346393   9.780445655
   B    19.064972265   6.603369283   10.444452365
   C    19.600650563   6.995983309   7.836687779
   H    20.272031273   7.823572039   7.990865458
   C    19.275382997   6.352783801   6.682510479
   H    19.581454128   6.524668836   5.662645877
   C    18.184042093   5.342090427   8.392530228
   C    21.150884429   5.139356123   11.305009784
   H    21.821810396   5.971764017   11.433311740
   C    21.391680321   3.807795821   11.447475144
   H    22.281466909   3.274657870   11.743323266
   C    19.237855328   4.073543230   10.787560451
   C    17.085379896   7.597058754   11.899186243
   H    17.635636929   8.485059649   12.160911184
   C    15.825856667   7.220478918   12.245173990
   H    15.080908655   7.707726289   12.854306015
   C    16.708103451   5.601139565   10.928993129
   C    19.796518011   7.994576036   10.843750248
   C    19.593353325   9.171753858   10.095252125
   H    18.975763028   9.139803278   9.202362360
   C    20.135835402   10.401035551   10.475237319
   H    19.957508486   11.281969218   9.863400623
   C    20.894147956   10.501552588   11.641539352
   H    21.322160571   11.455002093   11.939977228
   C    21.076110165   9.366317423   12.430979109
   H    21.638721645   9.433079693   13.358946413
   C    20.527195982   8.142764657   12.039476336
   H    20.654365566   7.290930238   12.700981759
   N    17.125338875   2.473452890   9.028829181
   N    18.907849564   6.387355657   8.877191068
   N    18.400212498   5.346750544   7.056773510
   N    19.821951644   5.295783240   10.927028116
   N    20.197659081   3.182352305   11.128135399
   N    17.621035892   6.600304731   11.090162941
   N    15.623198109   5.993239844   11.636738910
   H    14.764606067   5.456951882   11.667528625
   H    20.041236488   2.186846451   11.080729203
   H    18.006953873   4.642156838   6.451352066
   C    15.397621411   1.227031604   8.741293147
   C    14.751067298   1.352373506   9.938823160
   C    13.922964363   2.474962146   10.344865139
   C    13.659711683   3.584386906   9.507017302
   C    13.373013613   2.502490453   11.646542698
   C    12.867813382   4.644034326   9.944537718
   C    12.590354328   3.565991212   12.086174429
   C    12.327060299   4.647049245   11.235987672
   H    14.081120920   3.613112526   8.507772053
   H    13.572453684   1.669103678   12.316068105
   H    12.678384916   5.481031911   9.277121295
   H    12.180759856   3.553899706   13.093255196
   H    11.706219740   5.473609618   11.571187680
   H    15.969014790   0.332770677   8.525873693
   H    14.963184954   0.620868771   10.716780719
   H    15.134507712   1.830014363   7.881108491
54
31-TS (R=H)
  Fe    17.659201321   3.441783694   8.914120642
   B    18.571567286   6.187802839   10.215105007
   C    19.292319346   7.172276022   7.799347619
   H    19.712875738   8.094235692   8.164387610
   C    19.239717258   6.689410285   6.528186583
   H    19.573484213   7.110086599   5.592818748
   C    18.307340034   5.150632662   7.916120232
   C    20.693798791   4.884932071   11.282284832
   H    21.165948284   5.750560962   11.715285261
   C    21.114726096   3.592456504   11.254653017
   H    21.989445845   3.120310611   11.672527614
   C    19.159593896   3.728738061   10.118425933
   C    16.143116235   6.396571856   11.295092125
   H    16.339794620   7.340735171   11.775681500
   C    15.022366208   5.627558076   11.291646344
   H    14.064538168   5.758131610   11.768838814
   C    16.586522333   4.586950682   10.039402394
   C    18.895914161   7.572943590   10.984766724
   C    18.578473832   8.826982738   10.424373860
   H    18.144013400   8.878136676   9.430299478
   C    18.771051419   10.024040759   11.118008422
   H    18.516770047   10.969316261   10.644746928
   C    19.276764916   10.007510582   12.417673360
   H    19.432075456   10.936292635   12.960523606
   C    19.557692360   8.781331018   13.019805922
   H    19.922588582   8.748426874   14.043463586
   C    19.359675113   7.591462987   12.315634619
   H    19.548346737   6.655430271   12.832707648
   N    17.149901858   1.958334098   8.929717293
   N    18.699805506   6.237148685   8.634366216
   N    18.625721354   5.450857895   6.630503855
   N    19.481859946   4.956065668   10.606596027
   N    20.148946035   2.901420529   10.536586970
   N    17.100319117   5.747742662   10.523590611
   N    15.320221581   4.523727432   10.507744730
   H    14.710930411   3.727749708   10.355406051
   H    20.154697179   1.917183273   10.319437069
   H    18.449299406   4.820610739   5.863375570
   C    16.331361679   0.348992702   9.904530653
   C    15.804714566   0.729951413   11.121907556
   C    14.511941382   1.343961096   11.331660147
   C    13.608255005   1.640319067   10.278388961
   C    14.111220295   1.713008255   12.639075697
   C    12.385319231   2.260852384   10.527975304
   C    12.890577562   2.332030080   12.882666252
   C    12.013539657   2.614792428   11.829319905
   H    13.878672748   1.391321870   9.256966512
   H    14.786087843   1.509063526   13.467097202
   H    11.718341776   2.476753603   9.696620597
   H    12.620985541   2.603186189   13.900577411
   H    11.061429340   3.102187678   12.018005800
   H    15.685497164   0.170197746   9.050969709
   H    16.449680987   0.681534991   11.997765063
   H    17.260650497  -0.211016129   9.886041963
54
11-TS (CSS) (R=H)
  Fe    17.979966586   3.154033931   9.953515298
   B    18.573957664   6.131462478   10.463828866
   C    18.425740260   6.567146206   7.786972983
   H    18.675890903   7.614431595   7.810606051
   C    18.204792057   5.757728132   6.719757624
   H    18.199032193   5.961608246   5.660849083
   C    18.027340437   4.508980156   8.608942479
   C    21.131652280   5.517787336   11.116495754
   H    21.467773991   6.530610987   11.261279583
   C    21.835970868   4.358702288   11.180805844
   H    22.871524634   4.167138242   11.412943946
   C    19.692786182   3.856457146   10.612967192
   C    16.494340414   6.176129252   12.153925669
   H    16.615311032   7.211830924   12.425347833
   C    15.566007396   5.267933142   12.550000218
   H    14.727336156   5.354890889   13.221912792
   C    16.975846284   4.245822297   11.108888328
   C    18.736508141   7.700815644   10.818765451
   C    17.999514763   8.687826819   10.133172941
   H    17.339474400   8.397449158   9.321168295
   C    18.058626235   10.039323926   10.480307752
   H    17.477306140   10.767194856   9.919268965
   C    18.851647252   10.453851743   11.550246823
   H    18.904651804   11.505075986   11.822020936
   C    19.556866914   9.497560452   12.280566006
   H    20.155352061   9.799589591   13.136639635
   C    19.488448604   8.148758374   11.923109788
   H    20.017803114   7.429722480   12.540922464
   N    17.380931804   1.733192294   9.699291713
   N    18.289945037   5.805514338   8.942875865
   N    17.950432618   4.496456806   7.250704167
   N    19.815688059   5.206304118   10.793795390
   N    20.926685625   3.351426425   10.876524005
   N    17.357402365   5.542425070   11.265361959
   N    15.887036195   4.082572796   11.896952922
   H    15.348175902   3.228110198   11.914455578
   H    21.137125614   2.367740756   10.821680666
   H    17.787855013   3.656423009   6.719598226
   C    16.262703264   0.603520140   8.777134474
   C    15.259401362   0.500193191   9.733917682
   C    14.239283769   1.494429303   9.971874488
   C    14.046048944   2.618498871   9.132641609
   C    13.409915368   1.387396001   11.114604292
   C    13.075601924   3.571409739   9.421630567
   C    12.439921124   2.344514245   11.399885482
   C    12.265122301   3.444288700   10.554214763
   H    14.676748031   2.752598688   8.260980003
   H    13.541750110   0.536112103   11.778290672
   H    12.955093608   4.428556491   8.764472535
   H    11.818728726   2.234720622   12.285091104
   H    11.511214486   4.194101414   10.776606612
   H    16.101354687   1.202259261   7.886560349
   H    15.360213280  -0.275107914   10.489930640
   H    16.912891795  -0.251790643   8.621475909
54
11-TS (OSS) (R=H)
  Fe    18.067248000   3.090840335   10.017095672
   B    18.563733955   6.085445351   10.483694065
   C    18.311689228   6.490143750   7.810570493
   H    18.519303262   7.546816468   7.823188383
   C    18.091644225   5.667880752   6.752951819
   H    18.046462756   5.866773972   5.694148673
   C    18.020727867   4.422397474   8.648874753
   C    21.167822288   5.596825809   11.037665788
   H    21.462788541   6.626238187   11.150849887
   C    21.926471341   4.472209580   11.088033448
   H    22.978613599   4.331589795   11.277788425
   C    19.786975608   3.863173282   10.623020339
   C    16.552689397   6.078735727   12.253938018
   H    16.645629792   7.122997389   12.503398067
   C    15.674033501   5.145771659   12.702401951
   H    14.858897463   5.215724774   13.404502503
   C    17.063950690   4.147523914   11.225355055
   C    18.663598173   7.667840537   10.803917089
   C    17.835022790   8.595739511   10.140005845
   H    17.152143380   8.249649719   9.369741548
   C    17.832092350   9.955471003   10.457513043
   H    17.179718143   10.635395370   9.914917646
   C    18.654558513   10.438787868   11.475044878
   H    18.658894156   11.496891622   11.723981260
   C    19.453056567   9.541570515   12.183570516
   H    20.077289916   9.896895621   12.999732771
   C    19.445700392   8.183057251   11.856500367
   H    20.048298445   7.510349190   12.459002078
   N    17.541571421   1.653168016   9.723154961
   N    18.239554899   5.729427766   8.973362642
   N    17.903588577   4.400018084   7.294894655
   N    19.854135201   5.220311746   10.778940402
   N    21.052019322   3.419815152   10.839431818
   N    17.402357679   5.460016717   11.341810485
   N    16.014979482   3.960421689   12.060386374
   H    15.505130981   3.090851091   12.107703565
   H    21.305790836   2.446393280   10.785164170
   H    17.773792096   3.548680122   6.772758284
   C    16.208748725   0.625002100   8.795419556
   C    15.144935587   0.574194608   9.684246855
   C    14.183472742   1.632840901   9.898446373
   C    14.159688034   2.823626822   9.132480406
   C    13.232064688   1.512044516   10.940217082
   C    13.231955245   3.826360887   9.394631842
   C    12.306092944   2.518134160   11.198790834
   C    12.298465115   3.684648097   10.426539540
   H    14.888442329   2.969638878   8.342749364
   H    13.230869020   0.607698959   11.544841307
   H    13.242090293   4.732835770   8.794988879
   H    11.587128630   2.393773304   12.004667514
   H    11.577939318   4.472121150   10.627304170
   H    16.158787199   1.272953440   7.926927346
   H    15.120663030  -0.244814185   10.400793587
   H    16.801674250  -0.272111680   8.649148686
54
31a-TS (R=H)
Fe    17.476498291   3.932258926   9.710806323
   B    19.104468686   6.480392198   10.472921203
   C    19.545159769   6.990375690   7.848059678
   H    20.165757012   7.857303535   7.998201030
   C    19.201389221   6.366838200   6.691156271
   H    19.437654847   6.592450282   5.663358345
   C    18.281314812   5.217568163   8.419798059
   C    21.111199748   4.902376352   11.388124513
   H    21.809360234   5.693076845   11.604682437
   C    21.275029702   3.556737790   11.485159163
   H    22.109720122   2.963762219   11.823754164
   C    19.194877483   3.964633337   10.672735804
   C    17.017875669   7.363954753   11.883610449
   H    17.488099206   8.293480508   12.158882493
   C    15.788238256   6.878633664   12.196444095
   H    14.987861228   7.293630520   12.787946388
   C    16.833930187   5.349995127   10.896895414
   C    19.816672636   7.854636153   10.940853455
   C    19.612741334   9.064147073   10.246077548
   H    18.998694798   9.071608206   9.350244002
   C    20.148878970   10.276275728   10.685989529
   H    19.971001415   11.184148655   10.114617713
   C    20.900890185   10.324842158   11.859877568
   H    21.325003177   11.264641417   12.203958256
   C    21.080554043   9.155377860   12.598183484
   H    21.636868603   9.181039753   13.532081899
   C    20.537712373   7.949800747   12.147571071
   H    20.661807083   7.069789619   12.771266377
   N    16.352628175   2.854455867   9.014699122
   N    18.959772180   6.297558036   8.902917060
   N    18.417747484   5.284239253   7.071748543
   N    19.826167540   5.145917740   10.919202288
   N    20.078422035   3.002852420   11.047618043
   N    17.656875105   6.418169876   11.088202278
   N    15.701000586   5.638502113   11.578641914
   H    14.897969894   5.024032367   11.597303895
   H    19.880294984   2.018111613   10.965943045
   H    18.013052590   4.600149820   6.452692240
   C    15.236864999   2.159695446   8.466740892
   C    14.560297484   2.099249261   9.787573406
   C    13.682450813   3.099786487   10.308565768
   C    13.204110315   4.197532544   9.541337195
   C    13.238517080   3.018228923   11.658053804
   C    12.331642485   5.131535522   10.086502304
   C    12.363305910   3.956439392   12.194372515
   C    11.899491870   5.023635164   11.414575789
   H    13.541970294   4.320894566   8.517647861
   H    13.594460638   2.196770797   12.275489609
   H    11.989960194   5.961957831   9.473513233
   H    12.043574668   3.860522001   13.229293843
   H    11.219917779   5.759153767   11.834849707
   H    14.688242722   2.719738801   7.695091636
   H    14.894423755   1.318030933   10.462454940
   H    15.491602635   1.170409472   8.058124570
54
11a-TS (R=H)
Fe    17.519339926   3.832616983   9.828602857
   B    19.127276108   6.493161766   10.491975083
   C    19.527430268   6.782045242   7.823973377
   H    20.152983887   7.657287663   7.875327085
   C    19.160454752   6.044378209   6.742887858
   H    19.376463142   6.164905412   5.693225767
   C    18.272780956   5.080668975   8.597913441
   C    21.149413834   5.000336171   11.513803754
   H    21.827786109   5.813701974   11.710630459
   C    21.336604303   3.661533586   11.672290891
   H    22.176951181   3.100183202   12.049285440
   C    19.258878018   3.996850375   10.804749668
   C    17.008804476   7.317986046   11.900569351
   H    17.443361383   8.257677194   12.200912496
   C    15.793655586   6.779283565   12.188117148
   H    14.970094393   7.151394432   12.776204894
   C    16.916175838   5.319183634   10.866582336
   C    19.815168978   7.903559435   10.876113315
   C    19.632171567   9.055391041   10.085045286
   H    19.047256609   8.992148849   9.172159698
   C    20.153994876   10.298983319   10.447619619
   H    19.993447132   11.160433497   9.803782462
   C    20.869613696   10.438866002   11.636655767
   H    21.281206033   11.403671890   11.921618486
   C    21.030946093   9.328711253   12.465579246
   H    21.561033718   9.426954125   13.409873748
   C    20.503573987   8.090609107   12.091384036
   H    20.614844741   7.257809849   12.779820934
   N    16.383864942   2.939573309   8.939370152
   N    18.960314453   6.202271638   8.952224417
   N    18.381689228   5.009566697   7.244227086
   N    19.873355785   5.195186672   11.010609377
   N    20.160085356   3.070877436   11.236483350
   N    17.686570075   6.415360392   11.094054932
   N    15.762172636   5.550349536   11.544222074
   H    14.973806443   4.918661874   11.517816152
   H    19.982333150   2.079286324   11.194859367
   H    17.964242071   4.261663873   6.713312774
   C    15.204025044   2.665584144   8.181522200
   C    14.445054666   2.327702329   9.418919876
   C    13.588690767   3.216074449   10.144666641
   C    13.151725348   4.469905160   9.637127780
   C    13.113368461   2.842082594   11.432223133
   C    12.290349580   5.281170481   10.366768527
   C    12.254096730   3.660008738   12.155869998
   C    11.832533924   4.888426616   11.630540876
   H    13.504714062   4.806333472   8.667982192
   H    13.438568436   1.892943985   11.851566438
   H    11.975919196   6.234734722   9.950165712
   H    11.912722152   3.343834146   13.138388526
   H    11.162608746   5.528824877   12.197051915
   H    14.799084604   3.523987743   7.624041261
   H    14.656752557   1.358807576   9.858666374
   H    15.305606116   1.817527632   7.486343776
54
52 (R=H)
Fe    17.638377111   3.835907223   9.830404010
   B    19.093394166   6.584904588   10.616616588
   C    19.382170612   7.291280470   8.036635525
   H    19.967446858   8.171144622   8.241992795
   C    19.038676420   6.746608620   6.839108640
   H    19.238577143   7.064759261   5.828059979
   C    18.212975758   5.422333151   8.491667375
   C    21.388202577   5.327637851   11.194546135
   H    21.956999035   6.229533600   11.342381330
   C    21.805090339   4.035251189   11.215856128
   H    22.773647613   3.602450376   11.411078061
   C    19.582737737   4.060439150   10.715874929
   C    17.128220616   7.223096234   12.286375426
   H    17.586547856   8.148803784   12.590809187
   C    15.958630448   6.660126378   12.687220563
   H    15.216631797   6.992525758   13.395952109
   C    16.911182992   5.289555625   11.153048815
   C    19.700063554   8.007204799   11.109993395
   C    19.330499484   9.221676938   10.497133898
   H    18.666915509   9.209645717   9.637466174
   C    19.762934584   10.460892999   10.974123367
   H    19.458480385   11.371502384   10.463813266
   C    20.572117176   10.531892459   12.108032763
   H    20.915322637   11.493323237   12.481055695
   C    20.914380877   9.353045674   12.769883476
   H    21.516779782   9.390824576   13.674236442
   C    20.475576613   8.120380998   12.281265344
   H    20.727768165   7.228532921   12.847019682
   N    16.696107037   2.188098715   9.714140261
   N    18.852964533   6.491322094   9.042156839
   N    18.316428970   5.605698092   7.150891020
   N    20.023114698   5.336717986   10.919585843
   N    20.676273190   3.282264090   10.925227898
   N    17.710111034   6.374970436   11.345848500
   N    15.852164658   5.473981295   11.975262644
   H    15.094052245   4.806691043   12.035932922
   H    20.650319132   2.278310413   10.840410306
   H    17.927595397   4.959304134   6.481980050
   C    16.274570349   0.872043892   9.366211781
   C    16.245749723   1.333276186   10.798861408
   C    14.977608373   1.669100278   11.516337376
   C    14.030691341   2.535462714   10.945797106
   C    14.724971155   1.158511139   12.797099669
   C    12.863914590   2.871493582   11.634406220
   C    13.560767259   1.496399340   13.488947029
   C    12.624048555   2.355408159   12.911654064
   H    14.238877573   2.946452841   9.961596269
   H    15.455406800   0.496863426   13.258421817
   H    12.139665252   3.539947573   11.174274366
   H    13.388378988   1.093996498   14.484091016
   H    11.719001227   2.622429505   13.450644561
   H    17.020406423   0.120162389   9.078379730
   H    17.005162127   0.897199439   11.459182884
   H    15.314351107   0.753217237   8.851087666
54
32 (R=H)
Fe    16.524061271   4.944533904   10.323411647
   B    19.006088710   6.703900865   10.628175980
   C    19.721114751   6.102497302   8.107684959
   H    20.710968896   6.520271865   8.184970603
   C    19.145275806   5.433847646   7.075055566
   H    19.515186728   5.185481101   6.092804230
   C    17.648578270   5.529535541   8.782626524
   C    20.195242465   4.805946212   12.132545725
   H    21.168463460   5.267283449   12.139074188
   C    19.798116553   3.622198603   12.669326350
   H    20.336364795   2.885933412   13.245207072
   C    18.014868965   4.558401553   11.619806464
   C    17.500752382   8.730606721   11.504782028
   H    18.327225094   9.410294393   11.631513731
   C    16.175823337   8.912781662   11.737772507
   H    15.626083841   9.765910910   12.101822771
   C    16.477461812   6.794820219   10.973458872
   C    20.244018149   7.730551967   10.800966747
   C    20.605562124   8.625646222   9.774691225
   H    20.081442976   8.590597494   8.823835077
   C    21.608485237   9.582809802   9.940860844
   H    21.860563758   10.248796518   9.119158909
   C    22.278825230   9.690615008   11.159254602
   H    23.063309470   10.430991662   11.292326425
   C    21.915369997   8.849128856   12.210534064
   H    22.409216011   8.938063292   13.175078975
   C    20.910344985   7.895979112   12.031374333
   H    20.628985106   7.280955668   12.881219778
   N    16.048368764   3.214023369   9.870495433
   N    18.792336637   6.189700482   9.140117940
   N    17.868033326   5.105507170   7.511906207
   N    19.093372398   5.391697468   11.516815293
   N    18.453392404   3.499096106   12.345471453
   N    17.675979095   7.432768358   11.039136243
   N    15.566980437   7.706216187   11.402795923
   H    14.579990007   7.512365895   11.463669923
   H    17.865991834   2.704819036   12.553345092
   H    17.197350128   4.548790789   7.005705343
   C    15.933096791   2.281244098   8.782367118
   C    16.512328037   1.867722291   10.111238869
   C    15.805754460   0.981070467   11.085732345
   C    14.505722011   1.267052700   11.527239056
   C    16.456785174  -0.147022849   11.607291463
   C    13.871149436   0.438146577   12.451012650
   C    15.824494824  -0.974564593   12.536411562
   C    14.527060124  -0.685370033   12.961453257
   H    14.014934560   2.156947499   11.143471055
   H    17.468666391  -0.376797216   11.277971177
   H    12.863561078   0.674537619   12.784086582
   H    16.346617769  -1.842779374   12.930847015
   H    14.033778759  -1.325333395   13.688068279
   H    16.621760409   2.346120830   7.930793203
   H    17.597249648   1.714073991   10.109991750
   H    14.932862952   1.927159494   8.519703260
12 (R=H)
Fe    17.865481743   3.696157193   10.537043834
   B    19.089726638   6.597841536   10.685820865
   C    19.190859339   6.544126641   7.966663068
   H    19.671653682   7.497570684   7.825395638
   C    18.839956417   5.609258361   7.043924545
   H    18.931406579   5.602117832   5.969369118
   C    18.300691118   4.816923544   9.100666067
   C    21.370952596   5.531368836   11.695795521
   H    21.950422951   6.439267138   11.707129686
   C    21.743006036   4.266089735   12.024585517
   H    22.674760847   3.872027418   12.398385166
   C    19.576062363   4.214327211   11.317999884
   C    16.965187562   7.329194764   12.153680915
   H    17.257835268   8.361447738   12.259813706
   C    15.876085995   6.672360093   12.632983583
   H    15.046640953   7.012563327   13.232530391
   C    17.135822860   5.192508078   11.455298069
   C    19.587410572   8.131910863   10.796570709
   C    19.146576576   9.114860476   9.887516049
   H    18.485287061   8.833149230   9.073305585
   C    19.505766545   10.459245941   10.009264406
   H    19.147104605   11.181702994   9.279922258
   C    20.313804130   10.876400436   11.067319786
   H    20.600128179   11.920390265   11.164210011
   C    20.729546871   9.937171130   12.011387042
   H    21.335169082   10.249177915   12.858871723
   C    20.363103309   8.595389941   11.877848644
   H    20.673432711   7.900885000   12.652952095
   N    16.978628080   2.352378366   9.652450410
   N    18.836440499   6.065169699   9.221943533
   N    18.285138295   4.559872964   7.764909058
   N    20.042770204   5.497514055   11.297241710
   N    20.622353714   3.477650716   11.794247101
   N    17.728153654   6.416315871   11.440236305
   N    16.001922424   5.358456616   12.193713861
   H    15.322628480   4.622048599   12.330071026
   H    20.585112522   2.475529577   11.894955785
   H    17.943412474   3.687187010   7.393838281
   C    16.148367855   1.670254719   8.703617114
   C    16.106109805   1.274876673   10.150245153
   C    14.939200966   1.602761173   11.022710151
   C    14.206604187   2.791696381   10.857661142
   C    14.564461124   0.732473793   12.054390898
   C    13.131389844   3.089978596   11.694631506
   C    13.492619631   1.032612292   12.898178577
   C    12.769948141   2.212089720   12.722693606
   H    14.502412580   3.489592159   10.079618164
   H    15.123030121  -0.189787092   12.199672316
   H    12.569332141   4.008536104   11.541868466
   H    13.225707071   0.343565366   13.695205563
   H    11.934654638   2.447355104   13.376347321
   H    16.618144294   0.978994487   7.994972653
   H    16.592066670   0.331666372   10.413888176
   H    15.278359031   2.190736357   8.290088644
57
31’’-TS (R=H)
Fe    17.6349292088  3.5566532166  10.1766027598
  B     18.9719454087  6.4238274916  10.4402509711
  C     18.8880747751  6.8743161712   7.8052673655
  H     19.4273904690  7.8088577983   7.8549673680
  C     18.4276031662  6.2002428448   6.7243094429
  H     18.4622350531  6.4314366826   5.6700973413
  C     17.9389782534  4.9895910374   8.5844038965
  C     21.3659480877  5.3237947219  10.9261361422
  H     21.9082719680  6.2580709219  10.9250248669
  C     21.8281292110  4.0561184689  11.0545885553
  H     22.8252647032  3.6734331669  11.2129025903
  C     19.5864247862  3.9692932996  10.7403477754
  C     17.0710648217  7.0872570795  12.1756874293
  H     17.4390003975  8.0930461788  12.3217573452
  C     16.0024316249  6.4580927450  12.7192621252
  H     15.2573904478  6.7992241829  13.4223296474
  C     17.0376861494  5.0124612364  11.3393912863
  C     19.5101093565  7.9138832933  10.7189642611
  C     18.9553588943  9.0222465886  10.0595910620
  H     18.1946146198  8.8654639691   9.2950722845
  C     19.3147165749  10.3293744321 10.3745612316
  H     18.8636544240  11.1595335397  9.8336032658
  C     20.2374281316  10.5754914741 11.3856092026
  H     20.5256994455  11.5950836652 11.6329988510
  C     20.7645401628  9.5015609677  12.0940427682
  H     21.4608168083  9.6777678930  12.9120178023
  C     20.3957622902  8.1989612746  11.7687863635
  H     20.7929989112  7.3842541540  12.3732888779
  N     16.5305340949  2.3935858604  10.6115661872
  N     18.5626598804  6.1445020054   8.9354696584
  N     17.8454912008  5.0527694569   7.2326140577
  N     19.9929130145  5.2638162980  10.7647816275
  N     20.7121232858  3.2459983498  10.9413488282
  N     17.7062234077  6.1891256908  11.3267658239
  N     16.0128952477  5.1749018454  12.1971268332
  H     15.3059761896  4.4607881569  12.3233772645
  H     20.7097651052  2.2380687336  10.9734198167
  H     17.4186268027  4.3220627755   6.6819608799
  C     15.2742254738  1.4277358358   8.5394012085
  C     14.8724748044  1.9659613198   9.7555764485
  C     14.1827427720  3.2621284978   9.9668703611
  C     14.4418836530  4.4310202755   9.2378524153
  C     13.2516637673  3.3417711771  11.0110466051
  C     13.7825814177  5.6179304118   9.5316960890
  C     12.5900945021  4.5294033181  11.3075276838
  C     12.8504030063  5.6758872409  10.5640015746
  H     15.2112642001  4.4364209988   8.4717513105
  H     13.0461474235  2.4470063236  11.5985961809
  H     14.0158739903  6.5134620541   8.9587199431
  H     11.8686832510  4.5565117132  12.1223092340
  H     12.3411787219  6.6094196341  10.7938042930
  C     15.6969167511  2.1698949013   7.3230343059
  H     14.9990742101  2.9671874847   7.0351402565
  H     16.6854277166  2.6376220710   7.5061202707
  H     15.8104452263  1.4962873023   6.4670212686
  H     15.5209042211  0.3660735301   8.5579556793
  H     14.5562068134  1.2197955598  10.4856626465
57
31’-TS (R=H)
  Fe    17.2186845089  3.4715079194   8.9425932453
  B     18.3625182285  6.1221846318  10.2702140445
  C     19.5374076175  6.8427141502   7.9766204320
  H     20.0418300691  7.7059631911   8.3857995076
  C     19.6137563438  6.3055223210   6.7354828959
  H     20.1656012763  6.6107148305   5.8589856418
  C     18.2164041056  5.0271370700   7.9790787308
  C     20.1917339477  4.6543674106  11.5830438761
  H     20.7141350037  5.4946615648  12.0163480293
  C     20.4838513666  3.3333639016  11.6420648131
  H     21.2771824270  2.8001167484  12.1441425128
  C     18.6374090449  3.5993476067  10.3631711690
  C     15.9611267077  6.7526101232  11.2044159144
  H     16.2963157414  7.6659318685  11.6763696864
  C     14.7342297803  6.1749924229  11.1898897662
  H     13.7997388210  6.4719080751  11.6429337816
  C     16.1333204322  4.8783242857   9.9892235296
  C     18.8039955245  7.4749537415  11.0108479198
  C     18.7049871369  8.7205875009  10.3740453496
  H     18.4040823936  8.7653497879   9.3276401178
  C     18.9401795257  9.9153533109  11.0478553841
  H     18.8567987925 10.8622945313  10.5174558058
  C     19.2670775425  9.9009198522  12.3991837196
  H     19.4539932141 10.8321340600  12.9305593828
  C     19.3281722668  8.6843948242  13.0698441136
  H     19.5508350607  8.6595753932  14.1352091322
  C     19.0906353096  7.4972068637  12.3838882554
  H     19.0962952931  6.5641197194  12.9466459425
  N     17.2013623518  1.9455419960   8.2493797398
  N     18.6605987932  6.0723903895   8.7236592823
  N     18.7840911401  5.1965971289   6.7637574529
  N     19.0428910424  4.8091720228  10.8220315277
  N     19.5024611748  2.7042420403  10.8914941041
  N     16.8121121754  5.9486018674  10.4645171288
  N     14.8677521912  5.0326637798  10.4243536319
  H     14.1585574605  4.3167920020  10.3056214175
  H     19.4514702900  1.7190174805  10.6795485162
  H     18.6418778339  4.5455433045   6.0069103344
  C     16.6158258807  0.2797363927   9.2358807035
  C     16.4149955631  0.7517154126  10.5157974557
  C     15.2589238532  1.4553438300  11.0201161312
  C     14.0704567807  1.6353291270  10.2842222415
  C     15.2992389422  1.9991374608  12.3181684544
  C     12.9772608993  2.2901806155  10.8370827217
  C     14.2109163851  2.6626685716  12.8655726654
  C     13.0348124162  2.8105425331  12.1329477439
  H     14.0062036991  1.2504253321   9.2678760838
  H     16.2175057971  1.8936378331  12.8965848499
  H     12.0651303808  2.3941810465  10.2511881392
  H     14.2812480123  3.0713394816  13.8719005739
  H     12.1748768049  3.3194845757  12.5630062903
  C     17.7590228148 -0.6330668364   8.9223244041
  H     17.5030863620 -1.6783135216   9.1440637289
  H     18.0421258267 -0.5577321916   7.8690515069
  H     18.6399507884 -0.3776340728   9.5266434414
  H     15.7532603125  0.1931611579   8.5731236649
  H     17.2626433404  0.6975452660  11.2067758592
56
51a (p-NO2)
  Fe    18.359051011   2.514484860   8.549428516
   B    18.155770560   5.289109339   10.143249942
   C    18.918727822   6.731244515   7.999211237
   H    18.974503559   7.674342486   8.515844275
   C    19.228936486   6.434179630   6.708730476
   H    19.573149521   7.057393411   5.898469664
   C    18.585514121   4.518308317   7.745282990
   C    20.421230325   4.731673442   11.481446732
   H    20.485063773   5.686415028   11.975327800
   C    21.286122411   3.683003593   11.512276490
   H    22.212816822   3.539139061   12.044770951
   C    19.570506200   3.155099775   10.120851952
   C    15.654770302   4.713170552   10.819160833
   H    15.509357021   5.639876578   11.348117089
   C    14.799793156   3.677874336   10.622896521
   H    13.781805721   3.523296660   10.943659021
   C    16.760316708   3.174224330   9.607112542
   C    17.894635165   6.618675939   11.029578213
   C    17.277753202   7.765307603   10.490712053
   H    17.017416991   7.790924349   9.436726278
   C    16.948568479   8.872695032   11.275649978
   H    16.476534837   9.737981265   10.816858170
   C    17.210798395   8.864121712   12.645310128
   H    16.958347063   9.724159962   13.259884332
   C    17.778954179   7.727272802   13.219966390
   H    17.960310945   7.690903130   14.291387842
   C    18.102485640   6.626523783   12.423839264
   H    18.502313226   5.743001964   12.912987443
   N    18.211940619   1.177355315   7.424790159
   N    18.504008860   5.558388479   8.619355822
   N    19.010061170   5.071071075   6.583197606
   N    19.362681883   4.390418946   10.649311629
   N    20.736120740   2.728223499   10.670811020
   N    16.859571587   4.396991516   10.194321271
   N    15.504830500   2.746616668   9.872722232
   H    15.146603998   1.854850433   9.557555759
   H    21.150386566   1.836292972   10.449315940
   H    19.159902738   4.524767091   5.748808388
   C    17.702799959  -0.155807175   7.267003769
   C    17.321764569  -0.727766031   8.603371858
   C    16.036622660  -0.752872307   9.173850115
   C    14.854239916  -0.355448979   8.465010163
   C    15.860675255  -1.184311143   10.529280739
   C    13.610353809  -0.384559040   9.065716983
   C    14.621004137  -1.218327615   11.129946213
   C    13.492562170  -0.812596119   10.398235153
   H    14.935555157  -0.021147990   7.436293040
   H    16.737948209  -1.487211612   11.093833590
   H    12.716305450  -0.083641415   8.532751463
   H    14.493115382  -1.540445261   12.156145229
   H    16.862329226  -0.171595782   6.555004362
   H    18.153084458  -1.018677716   9.243529873
   H    18.487099828  -0.777527588   6.802310140
   N    12.189163272  -0.823909062   11.029596493
   O    12.115896012  -1.218785992   12.199358284
   O    11.221014836  -0.432254261   10.365335348
56
31a (p-NO2)
  Fe    17.944983482   3.237623314   9.570894561
   B    18.694162700   6.230645676   10.431329443
   C    18.672408715   6.940207173   7.813150055
   H    19.014765409   7.952462273   7.948827834
   C    18.390465238   6.267621513   6.664241900
   H    18.411284686   6.581001364   5.632583396
   C    18.081047067   4.854460820   8.412906670
   C    21.175657397   5.374557173   11.102972856
   H    21.584389172   6.344091377   11.333762827
   C    21.783374468   4.155372253   11.103783487
   H    22.790120253   3.862335718   11.356220209
   C    19.632084319   3.883296932   10.435740670
   C    16.553632310   6.214041630   12.020733212
   H    16.707369076   7.211028513   12.399206205
   C    15.570364294   5.315335223   12.287056728
   H    14.708506799   5.371985157   12.932550234
   C    16.992226858   4.377257770   10.791543466
   C    18.948652907   7.733711623   10.967493280
   C    18.324339063   8.848736014   10.371533760
   H    17.693438063   8.709963214   9.498489534
   C    18.455446499   10.140185660   10.887943444
   H    17.957895986   10.971780232   10.394959976
   C    19.210154131   10.361421675   12.040409771
   H    19.316904702   11.364660060   12.444717036
   C    19.807187116   9.274497496   12.679369437
   H    20.372835738   9.424910869   13.595679022
   C    19.668436194   7.987827281   12.152883787
   H    20.111011132   7.161492438   12.701857955
   N    17.231370591   1.775965140   9.334592888
   N    18.458554553   6.074956909   8.876149735
   N    18.025511560   4.989417473   7.062514674
   N    19.857398635   5.192941913   10.718271902
   N    20.809888963   3.257824674   10.695751076
   N    17.418679206   5.629689320   11.102904624
   N    15.863548007   4.195657868   11.519283204
   H    15.312431219   3.350878637   11.472431774
   H    20.940673940   2.267563699   10.556583153
   H    17.781363808   4.227229544   6.449200471
   C    16.376152938   0.595843180   9.435165541
   C    15.433204455   0.738658267   10.582732169
   C    14.197855856   1.416704976   10.551049532
   C    13.671216856   2.022560768   9.364122872
   C    13.414565511   1.542076149   11.746269833
   C    12.467601449   2.696276113   9.375208001
   C    12.210761702   2.216809912   11.757870387
   C    11.738049331   2.795482415   10.570168119
   H    14.245072225   1.975788925   8.445800630
   H    13.784640116   1.088028229   12.662103722
   H    12.073762564   3.164753334   8.481341311
   H    11.621063494   2.314452074   12.661423921
   H    15.839853938   0.450125136   8.484859944
   H    15.795865607   0.412500517   11.555961709
   H    17.008567630  -0.292153654   9.575397799
   N    10.482190339   3.522327033   10.582690172
   O    10.082223010   4.004469215   9.517141923
   O    9.881909101   3.620163251   11.659498828
56
11a (p-NO2)
Fe    18.274669563   2.721065585   8.255064285
   B    18.132216792   5.274183555   10.179185304
   C    18.679554401   6.901369270   8.076276402
   H    18.739633625   7.821356021   8.633198783
   C    18.885289605   6.678242725   6.748809645
   H    19.126794186   7.353190676   5.942932286
   C    18.421766036   4.690087935   7.745522568
   C    20.463384524   4.443679752   11.279329909
   H    20.601718054   5.283201738   11.939700960
   C    21.279452270   3.380624927   11.047774889
   H    22.230195570   3.107005140   11.476834899
   C    19.458419935   3.187698776   9.709265627
   C    15.662973426   4.516653172   10.850946327
   H    15.494311745   5.332204608   11.535021070
   C    14.847440751   3.492311909   10.485408513
   H    13.842917515   3.239321840   10.784860225
   C    16.806328585   3.265808214   9.371873183
   C    17.932459964   6.487068141   11.224679225
   C    17.289287226   7.687524687   10.862190412
   H    16.952224737   7.830749249   9.839734708
   C    17.031219077   8.702399079   11.786687645
   H    16.536470543   9.614718389   11.462836043
   C    17.395574638   8.542081856   13.123398880
   H    17.199235694   9.329677526   13.846205554
   C    17.994175425   7.347895122   13.525084412
   H    18.257146170   7.194417820   14.568837461
   C    18.246536402   6.341123314   12.590859827
   H    18.675805058   5.409433473   12.947479131
   N    18.315240968   1.114050898   7.896604554
   N    18.377340957   5.686624477   8.668468160
   N    18.715402161   5.314229300   6.574096274
   N    19.340694167   4.304522920   10.474441444
   N    20.633961356   2.619087995   10.083884925
   N    16.858507030   4.368015337   10.161425367
   N    15.571246215   2.742040313   9.569733696
   H    15.263337037   1.881709184   9.137301980
   H    20.981978181   1.774394167   9.658130555
   H    18.815684237   4.817506672   5.702078557
   C    18.268493966  -0.314393247   8.175489234
   C    17.621650210  -0.541282100   9.502916094
   C    16.235637809  -0.625133551   9.734924865
   C    15.265356578  -0.587852962   8.681095376
   C    15.737150641  -0.733692550   11.072041802
   C    13.910871886  -0.643685115   8.949686737
   C    14.386751737  -0.794967158   11.343078382
   C    13.471862842  -0.744731609   10.279294292
   H    15.599362845  -0.493318388   7.653584928
   H    16.449982400  -0.756125672   11.891305198
   H    13.173226457  -0.606967302   8.157109615
   H    14.011044455  -0.871832952   12.356052561
   H    17.732562438  -0.831977122   7.365656068
   H    18.265580967  -0.488628635   10.378279693
   H    19.288369133  -0.729797858   8.176293295
   N    12.049266037  -0.783550410   10.558440852
   O    11.694118897  -0.869011621   11.739758515
   O    11.269296542  -0.723803270   9.600555729
62
51a (p-NMe2)
Fe    18.440228097   2.710948585   8.657918822
   B    17.832031335   5.368199512   10.368233559
   C    18.509998842   6.997203295   8.327766509
   H    18.440320525   7.912682695   8.890333736
   C    18.902659199   6.805572855   7.039700979
   H    19.206834178   7.505540173   6.277293577
   C    18.435770290   4.777266771   7.952426371
   C    20.105334975   5.032785494   11.759922017
   H    20.040293360   5.967642582   12.290154256
   C    21.089464320   4.096016749   11.779620729
   H    22.011600355   4.043235945   12.336527776
   C    19.491176884   3.421954464   10.309259878
   C    15.395883450   4.466844902   10.920827925
   H    15.117864172   5.341653198   11.484552647
   C    14.684852675   3.343096569   10.645914445
   H    13.684915940   3.049473745   10.923418266
   C    16.722524057   3.136910703   9.680078353
   C    17.377258812   6.619737967   11.294506763
   C    16.647738449   7.705749766   10.769583823
   H    16.426563840   7.740431749   9.707011816
   C    16.162217451   8.737890746   11.575589196
   H    15.609713957   9.559378669   11.125862063
   C    16.374180782   8.709772476   12.953764941
   H    16.001386332   9.512070037   13.585251393
   C    17.050833291   7.625879284   13.512802062
   H    17.197831990   7.571671364   14.588802612
   C    17.530319393   6.600198328   12.695249649
   H    18.014404799   5.751960115   13.170192551
   N    18.715698327   1.384232073   7.534712961
   N    18.200622239   5.755119314   8.870302092
   N    18.841328852   5.435393505   6.838694702
   N    19.117167502   4.600113681   10.882273306
   N    20.683317804   3.117247718   10.884184409
   N    16.648551970   4.332443583   10.327204688
   N    15.522677420   2.545081687   9.880616211
   H    15.293330318   1.632971023   9.504065863
   H    21.209701070   2.294102937   10.636875291
   H    19.090553251   4.951838122   5.989510284
   C    18.615412653  -0.053709930   7.540510639
   C    18.031382344  -0.657417534   8.793759807
   C    16.649635981  -0.784067016   9.059869679
   C    15.631821963  -0.382874780   8.143163470
   C    16.178631983  -1.316966588   10.296647720
   C    14.280757542  -0.513733383   8.432948832
   C    14.835355242  -1.454422052   10.589298029
   C    13.833331884  -1.070722647   9.658848974
   H    15.918791777   0.060048091   7.194568876
   H    16.910744914  -1.620041661   11.041212638
   H    13.562069683  -0.180332541   7.692953215
   H    14.554145722  -1.860711820   11.554043454
   H    18.045407519  -0.389673900   6.654931319
   H    18.720812329  -0.924240969   9.593419699
   H    19.630752625  -0.458049903   7.381308877
   N    12.481833490  -1.241342827   9.931915078
   C    12.065389384  -1.610709079   11.280264922
   H    10.975171694  -1.715921580   11.291923129
   H    12.498751315  -2.584717757   11.578470037
   H    12.354079471  -0.862041985   12.051959413
   C    11.493368358  -0.643622054   9.042195981
   H    11.594015431  -1.036875238   8.013103419
   H    10.494117763  -0.908824500   9.401811351
   H    11.562519026   0.465744721   8.987286078
62
31a (p-NMe2)
  Fe    18.262480687   2.768135682   9.810643513
   B    18.315734064   5.908956136   10.487756300
   C    17.363442028   6.364990551   7.993488399
   H    17.384296897   7.440909125   8.042655562
   C    17.049394878   5.553330981   6.948317612
   H    16.730279066   5.778947133   5.943033714
   C    17.640353477   4.251285712   8.713893963
   C    21.018445647   5.924753248   10.364524805
   H    21.143918462   6.986782871   10.494566768
   C    21.956456115   4.963624946   10.141830933
   H    23.031190092   5.021586314   10.070091616
   C    19.905169938   3.976475020   10.136145558
   C    16.914095077   5.347854156   12.690658238
   H    16.856113737   6.366810880   13.035998537
   C    16.424000788   4.204722097   13.237598436
   H    15.856434393   4.034143912   14.138400025
   C    17.496533248   3.663664761   11.316305036
   C    18.197578802   7.460861493   10.930743602
   C    17.078487340   8.237453909   10.566806557
   H    16.306502554   7.803317464   9.938154690
   C    16.902624808   9.548946956   11.012901833
   H    16.025903151   10.112515958   10.702145764
   C    17.842177350   10.131333639   11.863484201
   H    17.711276493   11.152595717   12.212251685
   C    18.939517049   9.376787678   12.278244742
   H    19.665907639   9.805548986   12.964394126
   C    19.103661478   8.065700369   11.824077243
   H    19.948930770   7.497316749   12.201064622
   N    17.523112030   1.324101055   9.572587765
   N    17.700954843   5.561486165   9.074095432
   N    17.223418226   4.259164895   7.419037806
   N    19.777238360   5.310779297   10.382953617
   N    21.245476853   3.780857477   10.011360394
   N    17.567894101   5.004411643   11.514283928
   N    16.807193688   3.182151226   12.380258120
   H    16.514862906   2.216692555   12.422292738
   H    21.644676922   2.874696590   9.820752951
   H    17.109687703   3.410181226   6.887134332
   C    16.366591594   0.436913565   9.544084380
   C    15.288599700   0.743831060   10.549809529
   C    14.355855814   1.801792684   10.444683122
   C    14.360530010   2.737520033   9.371138639
   C    13.355979783   2.015926309   11.437561897
   C    13.468719331   3.791416729   9.304656317
   C    12.459714547   3.067188776   11.376238024
   C    12.484733142   3.995217481   10.303565460
   H    15.117150930   2.646005796   8.601406514
   H    13.303067426   1.331259739   12.282117730
   H    13.551230326   4.480689333   8.472518957
   H    11.734411321   3.174437207   12.174197367
   H    15.941552462   0.454316638   8.523816148
   H    15.210951354   0.092086367   11.419779865
   H    16.715640117  -0.595490584   9.700165200
   N    11.580905538   5.053591349   10.229529721
   C    11.825888854   6.120964131   9.273779727
   H    11.005384826   6.839924353   9.324475560
   H    12.769773550   6.659864461   9.458260653
   H    11.854793909   5.730178131   8.251265191
   C    10.795377925   5.390174943   11.404822985
   H    10.167556662   4.546490633   11.709391280
   H    11.414467790   5.683569910   12.268107122
   H    10.128891573   6.220749154   11.163244534
11a (p-NMe2)
Fe    18.558338922   3.000121773   8.335409177
   B    17.799318596   5.382756446   10.357520486
   C    18.525336040   7.208418146   8.487446315
   H    18.392709718   8.084450468   9.100054295
   C    18.986217748   7.108293804   7.210139781
   H    19.298267665   7.862929336   6.505437003
   C    18.556863999   5.013494926   7.983113969
   C    19.974167771   4.699170624   11.827376020
   H    19.901766941   5.495121955   12.549430716
   C    20.920315838   3.730313147   11.699812226
   H    21.795620322   3.509327328   12.289766446
   C    19.416121862   3.484757016   10.016784893
   C    15.373645454   4.300651142   10.579102334
   H    14.996613515   5.049467690   11.256408779
   C    14.771972055   3.197134611   10.062396969
   H    13.781416772   2.794369928   10.200610188
   C    16.882893791   3.292666818   9.243014600
   C    17.284332617   6.492506833   11.416634654
   C    16.592740120   7.652345573   11.012611652
   H    16.430775174   7.841353879   9.955495406
   C    16.068755325   8.566792178   11.929730125
   H    15.545959548   9.450300193   11.571207328
   C    16.204341038   8.343290061   13.300046369
   H    15.801205418   9.052896964   14.017787415
   C    16.844701409   7.182523315   13.734594860
   H    16.934055636   6.975587788   14.798388293
   C    17.363242292   6.276018480   12.807172012
   H    17.818869021   5.364671497   13.183058752
   N    18.732418633   1.463103497   7.787707565
   N    18.245011935   5.929378694   8.939259023
   N    18.989240652   5.751941288   6.926018724
   N    19.045933982   4.526978661   10.809615186
   N    20.550357467   2.994852279   10.582772395
   N    16.665331264   4.348674216   10.072062515
   N    15.716418056   2.600435279   9.240127926
   H    15.602548898   1.712855840   8.768224646
   H    21.044948685   2.208084337   10.192441283
   H    19.295690845   5.331673593   6.062056368
   C    18.571355113   0.017606177   7.779147216
   C    17.976344941  -0.499580130   9.055116271
   C    16.602677954  -0.718466584   9.301852612
   C    15.583230972  -0.607490579   8.308311002
   C    16.144122530  -1.059323098   10.610143320
   C    14.239539632  -0.793245305   8.602537360
   C    14.810208750  -1.254905207   10.905804392
   C    13.805925273  -1.122504638   9.910794427
   H    15.859373635  -0.358558006   7.287629112
   H    16.879471048  -1.162167551   11.404906857
   H    13.516614624  -0.676118620   7.802962084
   H    14.534605404  -1.519790606   11.920802790
   H    17.959349437  -0.270818896   6.910540047
   H    18.647361090  -0.559407675   9.910144063
   H    19.557708173  -0.449155790   7.615753229
   N    12.465293156  -1.317327783   10.216358527
   C    12.045585168  -1.327215487   11.609350686
   H    10.936039248  -1.232199217   11.655125685
   H    12.341321337  -2.273794257   12.133716551
   H    12.487962432  -0.466019979   12.167030713
   C    11.458740535  -1.165466911   9.178035568
   H    11.703317538  -1.785852286   8.306902895
   H    10.490018267  -1.502571592   9.557476105
   H    11.347771947  -0.121249172   8.829509165
56
51-TS (p-NO2)
  Fe    17.209104914   3.828253522   10.411771336
   B    19.319568227   5.512292434   12.111919826
   C    21.101116852   5.365706779   10.097969059
   H    21.909769146   5.823315747   10.642366060
   C    21.098958363   4.816264429   8.852647645
   H    21.878573071   4.729182036   8.112491681
   C    19.030461355   4.582691527   9.738235405
   C    19.921309545   3.362381395   13.616336823
   H    20.740553575   3.822428057   14.142442066
   C    19.472497218   2.078601547   13.669123802
   H    19.799814532   1.235261691   14.256452637
   C    18.212526503   3.209831258   12.166436754
   C    17.545945825   7.397014573   12.618607309
   H    18.236874598   7.972283908   13.210656881
   C    16.249049091   7.647205594   12.302683890
   H    15.594402057   8.466057561   12.554835182
   C    16.837660682   5.679431136   11.338400118
   C    20.305301305   6.472545475   12.968371991
   C    20.994480895   7.543331056   12.363383101
   H    20.911078758   7.698172578   11.291306986
   C    21.765669858   8.446132925   13.099291061
   H    22.282007481   9.255263668   12.588584279
   C    21.862510291   8.319455832   14.485430488
   H    22.462129074   9.018331787   15.062689625
   C    21.158027307   7.296861870   15.121340210
   H    21.196239984   7.201123336   16.203751846
   C    20.389680287   6.400592006   14.373356320
   H    19.821708395   5.645195306   14.908668313
   N    17.100636166   2.415812556   9.513108259
   N    19.821587391   5.240816647   10.625223022
   N    19.810506835   4.348027829   8.658806938
   N    19.126446760   4.056562430   12.711627314
   N    18.420097853   2.018536492   12.770959138
   N    17.901478212   6.191284843   12.023227468
   N    15.841808983   6.582467425   11.520389593
   H    14.914620159   6.521922726   11.116518992
   H    17.905362010   1.191326602   12.508182261
   H    19.483051569   3.806295056   7.873456774
   C    15.870240681   1.763037896   7.847432198
   C    14.626870652   1.801911527   8.419541549
   C    13.943093401   3.013260038   8.783962536
   C    14.496491613   4.298387489   8.535687123
   C    12.723368453   2.958926184   9.508220256
   C    13.906685176   5.444986818   9.039498605
   C    12.117955796   4.098358443   10.005491998
   C    12.737790125   5.338753416   9.800575304
   H    15.401399575   4.392803662   7.946678706
   H    12.275188890   1.988337961   9.703792582
   H    14.342435287   6.420875304   8.859544790
   H    11.202368789   4.052166871   10.583773106
   H    16.352615915   0.809881363   7.664275941
   H    14.198945132   0.875669821   8.796231928
   N    12.209829202   6.517133899   10.446482220
   O    11.037305833   6.517588182   10.821110826
   O    12.991049833   7.474324987   10.617806810
   H    16.277594485   2.600566758   7.297058559
56
31-TS (p-NO2)
  Fe    17.438914143   3.353650846   7.450407427
   B    18.046348111   6.425354090   7.914113047
   C    18.145050188   6.886103012   5.250878636
   H    18.441909578   7.919070442   5.321068600
   C    17.961801688   6.110914124   4.147557992
   H    18.041344724   6.339030883   3.096420881
   C    17.591047325   4.832814359   5.987524352
   C    20.526865762   5.736427118   8.747851301
   H    20.895376131   6.740964433   8.869483529
   C    21.174357544   4.551082677   8.904053786
   H    22.184571596   4.326874913   9.207090835
   C    19.056169542   4.122203551   8.232084340
   C    15.825719486   6.568054817   9.377806268
   H    15.933497547   7.617605528   9.595659906
   C    14.858654241   5.688240420   9.747482221
   H    13.972134306   5.812900140   10.348153427
   C    16.368758605   4.579593338   8.489737749
   C    18.237726039   7.985824891   8.289698829
   C    17.595809920   9.009209272   7.562778226
   H    16.993481603   8.757934752   6.694550031
   C    17.672653266   10.351917102   7.940206453
   H    17.164088871   11.109183837   7.348683455
   C    18.387312180   10.719976260   9.080022142
   H    18.451374240   11.763527062   9.377067695
   C    18.997267578   9.728105565   9.847589125
   H    19.531253529   9.994151214   10.756527495
   C    18.912220196   8.388925290   9.460033644
   H    19.361624333   7.641929585   10.107622251
   N    17.160970832   1.878052720   7.880790613
   N    17.893920568   6.103137964   6.367081277
   N    17.618581026   4.857985771   4.630721872
   N    19.220769810   5.463955774   8.361202508
   N    20.243420142   3.572917678   8.584994523
   N    16.751579337   5.876429865   8.604499601
   N    15.215665279   4.472571885   9.184129195
   H    14.715749651   3.599482017   9.300945967
   H    20.401753478   2.577366319   8.585702529
   H    17.426934048   4.046616954   4.063183537
   C    16.677816247   0.426765511   9.310201292
   C    16.248408967   1.000397953   10.488931868
   C    14.920714319   1.478924845   10.755388678
   C    13.869437983   1.442715020   9.792907700
   C    14.615421616   2.061868490   12.015996998
   C    12.613766405   1.958177004   10.070379786
   C    13.364915668   2.576908066   12.302328354
   C    12.362337405   2.531126433   11.323867804
   H    14.056783538   1.016950136   8.812415581
   H    15.396408718   2.108773877   12.770187586
   H    11.819407450   1.938888161   9.333663907
   H    13.141685277   3.025902345   13.262530246
   H    15.973070864   0.008284952   8.600456876
   H    16.989902478   1.204771152   11.258864299
   N    11.059698901   3.099978264   11.603206417
   O    10.206544979   3.065641166   10.707107402
   O    10.870115293   3.596479216   12.720536693
   H    17.673292375  -0.000654963   9.261722916
56
11-TS (CSS) (p-NO2)
  Fe    18.548970665   2.219973143   10.432647795
   B    19.767601392   4.874147005   11.355850693
   C    19.646345593   5.771332439   8.797405840
   H    20.108277677   6.727582500   8.976495296
   C    19.239584120   5.214486990   7.628368263
   H    19.253571528   5.590116725   6.617733788
   C    18.840472363   3.732159699   9.299417567
   C    22.161282725   3.662928003   11.724558729
   H    22.700537034   4.553066654   12.001070151
   C    22.617649312   2.395176337   11.556504390
   H    23.600980052   1.970329714   11.680939365
   C    20.399716788   2.419987511   11.074005099
   C    17.802207080   5.060298268   13.169293952
   H    18.151500518   5.989458109   13.588683434
   C    16.715977200   4.309630064   13.485869079
   H    15.940285808   4.454971167   14.220445980
   C    17.817313678   3.278733212   11.805268542
   C    20.267904698   6.294979821   11.939386351
   C    19.722948216   7.507567389   11.469659867
   H    18.985944388   7.492974836   10.672118942
   C    20.069349808   8.743442841   12.019659236
   H    19.626681712   9.653959053   11.623340718
   C    20.969465375   8.809081702   13.083115061
   H    21.244631457   9.768602631   13.513283661
   C    21.491712035   7.625123133   13.603304870
   H    22.169888047   7.656514355   14.452546343
   C    21.136383419   6.394910642   13.044675292
   H    21.529828562   5.493741160   13.505289223
   N    17.670519424   1.019110536   9.979423717
   N    19.376725398   4.869926345   9.822345189
   N    18.736930491   3.960197266   7.963587108
   N    20.797353189   3.671326084   11.452858896
   N    21.512058868   1.648426818   11.164610683
   N    18.474698767   4.421945743   12.131108619
   N    16.749981136   3.210816212   12.632918461
   H    16.053359390   2.484456887   12.566255954
   H    21.517693362   0.665865143   10.941335458
   H    18.401570430   3.271019911   7.310062498
   C    16.355839380   0.467697653   8.799265660
   C    15.214342330   0.544872656   9.594917528
   C    14.526885924   1.764642638   9.906562500
   C    14.908637209   3.023775517   9.367100416
   C    13.445464178   1.754134746   10.829115805
   C    14.255299304   4.190568031   9.725504393
   C    12.785914823   2.915332153   11.192611252
   C    13.197494528   4.133502697   10.637944263
   H    15.745355746   3.086015105   8.682259798
   H    13.133793564   0.805506156   11.258475295
   H    14.553580841   5.152027060   9.325415734
   H    11.963717243   2.907740467   11.897813425
   H    16.517831861   1.206107930   8.021172644
   H    14.929446971  -0.335270604   10.166050958
   N    12.524039893   5.361586095   11.030724289
   O    11.616237083   5.281484616   11.865645196
   O    12.898140460   6.418636909   10.511817830
   H    16.739732860  -0.516902852   8.550584041
56
11-TS (OSS) (p-NO2)
Fe    18.603416231   2.125136299   10.464117047
   B    19.752627171   4.826489273   11.353441541
   C    19.606612930   5.679073759   8.783044450
   H    20.038917473   6.651086533   8.950575687
   C    19.223507305   5.094254291   7.619558513
   H    19.233235068   5.455836968   6.603751248
   C    18.856883784   3.625424972   9.309070106
   C    22.186551846   3.708534638   11.729194992
   H    22.694950139   4.621531750   11.988597745
   C    22.687433613   2.456116047   11.574835878
   H    23.686325087   2.068934759   11.697925161
   C    20.466186353   2.393356331   11.107124075
   C    17.803133226   4.983822138   13.183418086
   H    18.127892674   5.931864361   13.579384025
   C    16.744179391   4.207035748   13.529343096
   H    15.973356655   4.344249061   14.270514182
   C    17.857186416   3.175657663   11.855530464
   C    20.199114861   6.279535284   11.901443141
   C    19.586790148   7.452712055   11.413968371
   H    18.839508907   7.382620555   10.628980326
   C    19.878931998   8.716838790   11.929627196
   H    19.384229842   9.594368557   11.520597894
   C    20.791896871   8.852105453   12.975357020
   H    21.025256916   9.834030396   13.378825849
   C    21.381622009   7.708104141   13.512364738
   H    22.071513061   7.793487609   14.348277308
   C    21.079462710   6.448525192   12.988349707
   H    21.524967967   5.579466309   13.462893195
   N    17.756664520   0.932795511   9.933324297
   N    19.355520098   4.785498417   9.819800061
   N    18.754581476   3.831267544   7.969869929
   N    20.821659069   3.663347364   11.466369481
   N    21.606906237   1.665146118   11.200887780
   N    18.481115980   4.345565143   12.149898533
   N    16.803002148   3.092967608   12.699322613
   H    16.133257480   2.340138649   12.663780726
   H    21.647296928   0.680752754   10.989218870
   H    18.455457877   3.116383981   7.326046433
   C    16.294941151   0.574884100   8.692731807
   C    15.152311300   0.668289361   9.473676347
   C    14.502640609   1.896658421   9.847149767
   C    14.944069585   3.171521925   9.402374842
   C    13.388479285   1.864750475   10.727159225
   C    14.312939091   4.335523480   9.808331753
   C    12.750963288   3.022530275   11.139319524
   C    13.219336777   4.256925858   10.675928639
   H    15.808372491   3.247042197   8.753500896
   H    13.031320641   0.902352818   11.084534969
   H    14.654632298   5.309158562   9.478416768
   H    11.902517451   2.998275545   11.812127725
   H    16.546592014   1.373068940   8.002890622
   H    14.797396578  -0.233952795   9.967299464
   N    12.566129885   5.481068919   11.116645078
   O    11.623459633   5.379768080   11.909083593
   O    12.991420259   6.554630103   10.677407749
   H    16.637687805  -0.407802658   8.386656538
62
51-TS (p-NMe2)
Fe    17.402209138   3.741870104   10.202554128
   B    19.154101047   6.100616398   11.517852993
   C    20.785405883   6.178760024   9.382655794
   H    21.472437522   6.893283859   9.803481067
   C    20.858896086   5.502374755   8.204151895
   H    21.589777975   5.532906857   7.411462525
   C    18.984274789   4.835877836   9.291850770
   C    20.398581439   4.398430606   13.186794623
   H    21.091241642   5.121907710   13.582362342
   C    20.319775690   3.061015493   13.423807829
   H    20.898270495   2.418752306   14.069120756
   C    18.715987299   3.611139917   11.914993848
   C    16.967854852   7.516684864   12.011465112
   H    17.513052752   8.323536733   12.471291844
   C    15.630786315   7.372829678   11.811601592
   H    14.801051225   8.016068356   12.058650939
   C    16.667257547   5.536685539   10.984531172
   C    19.893282737   7.382586060   12.182280278
   C    20.243758966   8.511383045   11.414522004
   H    20.070965855   8.505467982   10.342195026
   C    20.782274687   9.665657107   11.987262072
   H    21.042318577   10.511125947   11.354940064
   C    20.974059310   9.739572657   13.366799845
   H    21.394885191   10.634676127   13.817486159
   C    20.597052937   8.657430851   14.161766613
   H    20.711523182   8.709245164   15.241763912
   C    20.059511286   7.508967525   13.575889894
   H    19.738670720   6.703806503   14.230269602
   N    17.176055124   2.249667077   9.432938916
   N    19.620835026   5.784761286   10.031792001
   N    19.736426043   4.691525367   8.175845993
   N    19.396739361   4.732318855   12.282219395
   N    19.275223123   2.609382585   12.633501272
   N    17.599181017   6.386790348   11.500883261
   N    15.477985976   6.150421933   11.180377583
   H    14.600072222   5.748078675   10.873242178
   H    18.978217108   1.650718738   12.531203088
   H    19.507197857   4.014872336   7.463549578
   C    15.383904198   1.325025015   8.693862348
   C    14.488354393   1.526351876   9.707604007
   C    13.697504808   2.722996834   9.940172962
   C    13.655736177   3.826561007   9.061728632
   C    12.909562306   2.835121329   11.105310132
   C    12.871961239   4.948627066   9.318123590
   C    12.128949956   3.949886489   11.380058219
   C    12.086828888   5.049584757   10.491736343
   H    14.241518615   3.806477530   8.147805617
   H    12.909710464   2.012310253   11.816796658
   H    12.871522627   5.751091905   8.589514515
   H    11.543577578   3.958653546   12.291588723
   H    15.864914449   0.361857364   8.580915639
   H    14.431469392   0.773673463   10.492854943
   N    11.328298707   6.192220920   10.769837653
   C    10.365956733   6.135650087   11.858309301
   H    9.575460695   5.382483868   11.704330035
   H    10.865327631   5.910970220   12.806592651
   H    9.891125387   7.113412180   11.964637758
   C    11.022903538   7.102561058   9.676733337
   H    10.420092272   7.928595980   10.059647321
   H    11.937617445   7.535390919   9.257832693
   H    10.468524057   6.621814044   8.854334006
   H    15.416033791   1.966960908   7.821491606
62
31-TS (p-NMe2)
Fe    17.641805183   3.387100392   7.714458866
   B    18.611871018   6.301029376   8.564664645
   C    18.345309479   7.183732837   6.018662307
   H    18.747493612   8.168540856   6.187937126
   C    17.921033445   6.610308718   4.859595244
   H    17.860503167   6.997585725   3.854785652
   C    17.718268821   5.082612563   6.528998586
   C    21.110013978   5.306062965   8.888036690
   H    21.589746858   6.245436624   9.105943025
   C    21.652799678   4.065255763   8.763495235
   H    22.667558713   3.718389005   8.876674945
   C    19.428262596   3.914504901   8.350448041
   C    16.689097925   6.315183911   10.408248212
   H    16.923661123   7.300361731   10.776484145
   C    15.733538411   5.432665147   10.801233548
   H    14.982952662   5.487644705   11.573028887
   C    16.894232615   4.492434415   9.106803243
   C    18.997689850   7.768691753   9.132026375
   C    18.346780517   8.933470242   8.675869623
   H    17.597734799   8.859073274   7.892944671
   C    18.602907575   10.194800007   9.219663152
   H    18.079592042   11.065516205   8.831920878
   C    19.516199659   10.336922389   10.264578524
   H    19.720901445   11.316073282   10.689689959
   C    20.143237751   9.198841118   10.771898661
   H    20.833957116   9.284952592   11.607207817
   C    19.878034868   7.943178456   10.219025805
   H    20.354142222   7.077635135   10.669977767
   N    17.161619980   1.901890739   7.888521940
   N    18.195078499   6.251891346   7.034193116
   N    17.537984775   5.323619805   5.204732652
   N    19.744838438   5.201265891   8.659247049
   N    20.595364455   3.228277307   8.437648672
   N    17.398358810   5.728644696   9.365979778
   N    15.880015943   4.323215327   9.982921603
   H    15.335666353   3.470354576   10.038775440
   H    20.651986717   2.236904773   8.263667856
   H    17.188475101   4.624833600   4.567245530
   C    16.438647056   0.289269491   8.929995964
   C    16.114674389   0.623258286   10.230698432
   C    14.886182173   1.251193905   10.670766499
   C    13.826660633   1.613403914   9.803180734
   C    14.703027411   1.594769925   12.030702161
   C    12.687949329   2.270356351   10.256245717
   C    13.570151673   2.249656989   12.494530331
   C    12.517904117   2.606512976   11.619222178
   H    13.911654578   1.403075033   8.741046527
   H    15.491446385   1.352600627   12.739627535
   H    11.927883088   2.533995658   9.530181886
   H    13.512201779   2.492113829   13.549191645
   H    15.662679054   0.164171176   8.181138114
   H    16.887778629   0.522730665   10.991225791
   N    11.367196420   3.255349636   12.078146996
   C    11.376977426   3.819732683   13.416206667
   H    11.554110128   3.042002348   14.166498276
   H    12.141976215   4.603286008   13.555503409
   H    10.399024138   4.257921870   13.626460284
   C    10.496216469   3.893382017   11.105285354
   H    9.646110651   4.339350357   11.625999491
   H    10.998936003   4.684996479   10.524230304
   H    10.095967178   3.159907339   10.397516352
   H    17.336020903  -0.292593876   8.747483102
62
11-TS (CSS) (p-NMe2)
Fe    18.426083759   2.349510313   10.654322483
   B    19.411155100   5.069675591   11.729764541
   C    19.843983458   5.855709399   9.165099899
   H    20.256856022   6.824129816   9.392952174
   C    19.700373776   5.242651830   7.962393232
   H    19.934198183   5.573152371   6.962731940
   C    18.955941429   3.826573768   9.577517218
   C    21.665658445   3.903768117   12.668056788
   H    22.135422556   4.807741067   13.017823375
   C    22.142486865   2.632553952   12.659375772
   H    23.072706214   2.219335772   13.015994094
   C    20.079675405   2.623066830   11.697045137
   C    17.091254711   5.297613811   13.054419793
   H    17.326876424   6.250094820   13.500759887
   C    15.971563272   4.535570588   13.153914185
   H    15.052930135   4.688975687   13.697310404
   C    17.439005360   3.453835603   11.812928257
   C    19.759110139   6.528344864   12.338666580
   C    19.319088920   7.706707248   11.701525138
   H    18.777934089   7.637667325   10.762435044
   C    19.524697559   8.974441879   12.249787063
   H    19.172929890   9.856224767   11.719089394
   C    20.169220384   9.109345442   13.479403038
   H    20.334736435   10.093870453   13.909769288
   C    20.577610682   7.961868924   14.158918913
   H    21.054803840   8.047592124   15.132236203
   C    20.365683541   6.699381790   13.598832833
   H    20.661140942   5.828408549   14.176103378
   N    17.643096806   1.147108461   10.030928937
   N    19.361817053   4.998524859   10.149210153
   N    19.139269208   3.998930752   8.239049468
   N    20.395052538   3.891924158   12.103755553
   N    21.145703384   1.863717341   12.067665406
   N    17.988528426   4.628759470   12.227723511
   N    16.212301906   3.399928643   12.387279183
   H    15.545244277   2.673349086   12.172093446
   H    21.197654692   0.873657532   11.889057495
   H    18.957142031   3.272048337   7.566261551
   C    16.508642007   0.501184537   8.730762654
   C    15.297973360   0.581622140   9.411583948
   C    14.544861394   1.789282768   9.623806183
   C    14.897913371   3.038645631   9.058881524
   C    13.423888499   1.792220881   10.485751504
   C    14.195418241   4.197825531   9.341246151
   C    12.710771810   2.946547229   10.776249996
   C    13.077348351   4.192070212   10.210323635
   H    15.765873836   3.108796488   8.413317802
   H    13.117404974   0.856379329   10.948542932
   H    14.533339592   5.125328996   8.895175355
   H    11.870518649   2.879387361   11.456784993
   H    16.733373074   1.220452212   7.949494490
   H    14.988712291  -0.284325626   9.993973674
   N    12.376034937   5.357099482   10.493176256
   C    11.352502366   5.336509193   11.523094169
   H    10.583284607   4.591462454   11.293322781
   H    11.751081148   5.113967360   12.526863606
   H    10.862675754   6.311398549   11.560221250
   C    12.979686728   6.641103616   10.168329661
   H    13.948637452   6.793156511   10.668310729
   H    13.135038410   6.742888675   9.088681600
   H    12.303885295   7.440579320   10.477059595
   H    16.929227963  -0.484103844   8.553538164
62
11-TS (OSS) (p-NMe2)
  Fe    18.466810470   2.277182751   10.687593358
   B    19.357385993   5.036364579   11.719758613
   C    19.753326696   5.805995123   9.146415783
   H    20.127296712   6.792036163   9.365642016
   C    19.632706808   5.177463183   7.949170830
   H    19.852336325   5.508085199   6.946399808
   C    18.945577365   3.748612140   9.575786147
   C    21.662646895   3.977640395   12.661059263
   H    22.100041714   4.906448543   12.986336855
   C    22.189753694   2.726755366   12.673158590
   H    23.138646556   2.358171820   13.029457684
   C    20.122275201   2.615405748   11.730104971
   C    17.047988816   5.207434609   13.067332949
   H    17.258822664   6.174556551   13.493870744
   C    15.954850186   4.411928954   13.196567490
   H    15.038179111   4.546637332   13.748060403
   C    17.437987959   3.353189367   11.855401588
   C    19.650314141   6.520265620   12.295972179
   C    19.135285456   7.660918710   11.646056988
   H    18.578553081   7.543937252   10.720799824
   C    19.287429037   8.948850649   12.163329807
   H    18.877841693   9.799808043   11.623914512
   C    19.953398335   9.142836227   13.373510630
   H    20.078253955   10.143526759   13.779517185
   C    20.436902784   8.032704639   14.065424848
   H    20.932778654   8.163800224   15.024214728
   C    20.276553261   6.749024144   13.536976135
   H    20.628859222   5.907578647   14.125679649
   N    17.755975727   1.049883869   10.038077230
   N    19.305109199   4.939368485   10.138691114
   N    19.121569452   3.915134788   8.237029240
   N    20.388223525   3.903910887   12.108864816
   N    21.219826491   1.907168956   12.105448617
   N    17.954602325   4.553095316   12.238917673
   N    16.222859227   3.270247527   12.448944942
   H    15.574893881   2.521581458   12.253889541
   H    21.310267763   0.916777826   11.944612864
   H    18.972477933   3.172852921   7.572758075
   C    16.484039042   0.514593163   8.693452919
   C    15.256937096   0.626793275   9.332427089
   C    14.554693126   1.861948808   9.579066750
   C    14.993830152   3.120392775   9.102093407
   C    13.394537600   1.875273120   10.386606705
   C    14.333987413   4.296987912   9.417368440
   C    12.724722807   3.047034858   10.710183256
   C    13.176874745   4.300830320   10.233103309
   H    15.893647471   3.182021973   8.499618772
   H    13.020378283   0.932385834   10.780388366
   H    14.736400393   5.228923083   9.038904718
   H    11.850626093   2.985367904   11.347357919
   H    16.788023507   1.266416601   7.972626307
   H    14.872269510  -0.251534183   9.848661528
   N    12.517738774   5.484246962   10.547875100
   C    11.443562334   5.457654918   11.524326904
   H    10.655696590   4.761871940   11.216983461
   H    11.778848944   5.165520591   12.533660098
   H    10.994839057   6.450869930   11.589567260
   C    13.209403335   6.748930365   10.346931347
   H    14.153532782   6.810326012   10.909768328
   H    13.434531881   6.912537569   9.287405515
   H    12.560856648   7.564648366   10.671417426
   H    16.872869499  -0.478649787   8.492933471
56
31a-TS (p-NO2)
  Fe    17.408257703   3.839346308   9.809119542
   B    18.882463175   6.453831148   10.651620559
   C    19.286722810   7.059020406   8.044401366
   H    19.852989454   7.957360517   8.221847881
   C    18.984387422   6.446966406   6.869854097
   H    19.208802224   6.713604957   5.849403146
   C    18.130272881   5.201873111   8.561429781
   C    20.987720445   4.975316267   11.511452173
   H    21.632041333   5.802567162   11.756425503
   C    21.239032117   3.640171437   11.560740313
   H    22.111365497   3.090859204   11.877115949
   C    19.136199995   3.941148838   10.767946536
   C    16.758030958   7.148106549   12.111423494
   H    17.171681765   8.093766150   12.419802773
   C    15.565398429   6.573184146   12.415918199
   H    14.746089593   6.912574040   13.029453214
   C    16.689049687   5.172564272   11.043929074
   C    19.507993201   7.852071992   11.161228411
   C    19.227246016   9.067745167   10.505566177
   H    18.617885900   9.066092054   9.606496523
   C    19.677618975   10.296895632   10.991846170
   H    19.441466887   11.210201431   10.451480139
   C    20.416130629   10.354765709   12.173827282
   H    20.770987116   11.308675718   12.554984118
   C    20.670924676   9.175311167   12.873036228
   H    21.216535882   9.206111413   13.812863144
   C    20.214637041   7.952445171   12.376149247
   H    20.392908489   7.062030958   12.971490963
   N    16.301409972   2.783548878   9.075730739
   N    18.740826784   6.304741507   9.077531187
   N    18.266324375   5.309634875   7.217268140
   N    19.689242282   5.150455599   11.051710381
   N    20.080432996   3.025631817   11.104544274
   N    17.445280611   6.278978532   11.269620565
   N    15.549298256   5.356668213   11.747475494
   H    14.785990977   4.693327902   11.747962913
   H    19.946711141   2.032394590   10.995591995
   H    17.902819067   4.622221453   6.576411294
   C    15.230506104   2.094919376   8.443249723
   C    14.513444374   1.973037066   9.741198671
   C    13.587639450   2.916163131   10.253037213
   C    13.122141019   4.046003307   9.511850443
   C    13.065901696   2.757093787   11.574984376
   C    12.202562472   4.930176318   10.039771187
   C    12.146619828   3.640771772   12.108724167
   C    11.712588186   4.732641749   11.340128383
   H    13.511514219   4.228062542   8.516665677
   H    13.400970926   1.910716282   12.169138842
   H    11.854513811   5.787080389   9.475377301
   H    11.753725682   3.515050580   13.110588660
   H    14.701413071   2.677353830   7.675642881
   H    14.829472590   1.161952163   10.388484527
   H    15.524957611   1.128455333   8.009353198
   N    10.765323760   5.669783221   11.899199900
   O    10.383368885   5.486394697   13.063769336
   O    10.386966624   6.609294642   11.187737394
56
11a-TS (p-NO2)
Fe    17.307541487   4.071821213   9.592034702
   B    18.962107965   6.607534861   10.561541651
   C    19.800945211   6.891374496   7.990111895
   H    20.479915802   7.710781477   8.156537902
   C    19.540098502   6.200694281   6.848470995
   H    19.916984882   6.317175946   5.845081600
   C    18.316449450   5.294657127   8.522908826
   C    20.666635811   4.958659730   11.881663368
   H    21.353885622   5.718639204   12.213285614
   C    20.725552203   3.608002895   12.044050108
   H    21.440436894   2.983130362   12.555828909
   C    18.871864906   4.102971403   10.828527791
   C    16.692440668   7.587460066   11.579517542
   H    17.134672589   8.492486177   11.962469463
   C    15.406756012   7.148458741   11.629121588
   H    14.520204310   7.585343552   12.060677255
   C    16.638540478   5.597012764   10.531712607
   C    19.672496772   7.956619170   11.086374192
   C    19.710349438   9.127182323   10.303002048
   H    19.295932009   9.117077302   9.298917928
   C    20.240830370   10.326487003   10.783119318
   H    20.256499065   11.204671636   10.142271844
   C    20.737782498   10.401805309   12.084512429
   H    21.153331003   11.332335993   12.462171126
   C    20.672594731   9.273894604   12.902705449
   H    21.027184710   9.324288771   13.929455435
   C    20.140384107   8.080377119   12.410284331
   H    20.068657178   7.234598831   13.088137404
   N    16.290476570   3.167460591   8.617270422
   N    19.027018539   6.346270153   9.007011547
   N    18.616224221   5.226372893   7.202089456
   N    19.519408296   5.251149779   11.162506969
   N    19.609847878   3.108345178   11.391008305
   N    17.436996064   6.627494618   10.909675278
   N    15.399783817   5.923412582   10.977351931
   H    14.583583746   5.347227283   10.819335305
   H    19.374033600   2.132484198   11.293882190
   H    18.218594946   4.523137247   6.598776183
   C    15.063612646   2.636993124   8.097607933
   C    14.488488246   2.176305615   9.402949516
   C    13.552646969   2.866318978   10.206226562
   C    12.877174642   4.058242830   9.789562637
   C    13.220419976   2.357859443   11.501438882
   C    11.948467898   4.682094275   10.602845574
   C    12.295501997   2.977142566   12.314712816
   C    11.660621852   4.146491005   11.867444156
   H    13.092891766   4.481848088   8.814622731
   H    13.719069878   1.456875516   11.848034534
   H    11.433825950   5.582051501   10.287130754
   H    12.051308453   2.590221983   13.296724310
   H    14.436816095   3.385340632   7.588034657
   H    14.934392359   1.275481391   9.815060018
   H    15.220145763   1.799229353   7.399546497
   N    10.704808200   4.813395517   12.725715964
   O    10.456870862   4.302320548   13.825256538
   O    10.189899621   5.861386274   12.314390250
62
31a-TS (p-NMe2)
Fe    17.466757282   3.717701699   9.914397389
   B    18.995539175   6.262314521   10.875963231
   C    19.664415636   6.847843866   8.318763785
   H    20.254379824   7.718869231   8.548350527
   C    19.442574819   6.249760862   7.119582007
   H    19.772576602   6.505048796   6.125005686
   C    18.378642223   5.042824501   8.724638085
   C    20.935059695   4.683803381   11.920632516
   H    21.600749731   5.476655605   12.215850026
   C    21.108848561   3.338432087   11.998405891
   H    21.920160969   2.747319030   12.392599893
   C    19.098008169   3.742323132   11.020782000
   C    16.794285951   7.087920668   12.137265363
   H    17.228542724   8.016334584   12.469622795
   C    15.553110281   6.577620793   12.347638062
   H    14.706935697   6.965924347   12.891861379
   C    16.712714350   5.097448186   11.087100614
   C    19.645635608   7.634605693   11.436223589
   C    19.469512032   8.858690024   10.759205641
   H    18.932429865   8.876824766   9.815333605
   C    19.933457144   10.070592561   11.275149593
   H    19.777951140   10.990261600   10.716070361
   C    20.582409200   10.103931358   12.509490644
   H    20.948231150   11.044044856   12.914481380
   C    20.735429738   8.917439999   13.226251593
   H    21.213140128   8.929453521   14.203010605
   C    20.264451832   7.712385837   12.699479794
   H    20.361166749   6.817915460   13.307076405
   N    16.400069428   2.656551758   9.092513669
   N    18.991504644   6.120695198   9.295590798
   N    18.642522017   5.147833560   7.397377651
   N    19.691297715   4.924771726   11.350203481
   N    19.961016210   2.782203966   11.447255738
   N    17.502906702   6.172399578   11.366024001
   N    15.529811300   5.353168731   11.693726212
   H    14.735485250   4.729480897   11.634924524
   H    19.784408581   1.797804667   11.323728715
   H    18.311884261   4.473148149   6.726260443
   C    15.327389865   2.006964777   8.418850365
   C    14.520267422   1.947564818   9.663832642
   C    13.621607971   2.966556732   10.107683145
   C    13.252344617   4.091167193   9.324132584
   C    13.037660989   2.903635970   11.399280049
   C    12.375806383   5.059934265   9.786056453
   C    12.156620612   3.869761993   11.869641924
   C    11.788234888   4.980248278   11.072199231
   H    13.692285930   4.223259673   8.341082131
   H    13.296388807   2.071482985   12.050145087
   H    12.157316311   5.901548787   9.139559879
   H    11.758027917   3.758014387   12.871177460
   H    14.874766291   2.596285218   7.606426508
   H    14.759791476   1.146454271   10.355637125
   H    15.590751878   1.015963518   8.018050046
   N    10.892309699   5.948446886   11.529533340
   C    10.545899598   5.967533505   12.940074923
   H    10.083887433   5.021733821   13.242067297
   H    11.412296409   6.145998189   13.599940827
   H    9.814455434   6.758508475   13.117887244
   C    10.803496460   7.210646476   10.813219595
   H    10.051835378   7.840606204   11.293364377
   H    11.756333231   7.765288710   10.791717823
   H    10.482819735   7.051983859   9.778279896
62
11a-TS (p-NMe2)
Fe    17.514623951   3.765209385   9.710739718
   B    19.380181221   6.296050414   10.154865760
   C    20.054571035   6.120495448   7.531807419
   H    20.782048756   6.914812856   7.525390308
   C    19.692354278   5.272525878   6.533041876
   H    20.015578605   5.203948597   5.506495952
   C    18.521343016   4.717293887   8.398211868
   C    21.087802254   4.761889031   11.605259233
   H    21.844543225   5.512508219   11.761713002
   C    21.080513071   3.452498426   11.976114226
   H    21.797681414   2.865038781   12.527391909
   C    19.162196773   3.882217166   10.828107344
   C    17.255951774   7.573537290   11.162345133
   H    17.776158165   8.495224016   11.367598734
   C    15.955608245   7.233350247   11.368522640
   H    15.131382498   7.791736578   11.783099492
   C    17.011631357   5.449857268   10.448366633
   C    20.201747793   7.663876208   10.407769078
   C    20.239518738   8.693713006   9.446865010
   H    19.741507616   8.554491679   8.491910135
   C    20.875194779   9.913785095   9.687194738
   H    20.886027357   10.678633629   8.914337835
   C    21.485386532   10.155556058   10.917805856
   H    21.984078049   11.102331817   11.108830565
   C    21.427727921   9.174597158   11.907733754
   H    21.872429949   9.358091175   12.882853590
   C    20.789701779   7.958329052   11.653995368
   H    20.729586766   7.233322880   12.460555728
   N    16.366083624   2.840020110   8.872053570
   N    19.315885168   5.793473122   8.662487544
   N    18.741057317   4.426503718   7.088162751
   N    19.904659930   5.020083052   10.931077264
   N    19.885988904   2.938685703   11.493215785
   N    17.891625193   6.475821650   10.601031587
   N    15.830319172   5.924168225   10.924199330
   H    14.968371143   5.396374195   10.881730204
   H    19.586256888   1.979048569   11.568589076
   H    18.279798662   3.656524406   6.630077433
   C    15.163505309   2.509041430   8.178153644
   C    14.420558459   2.230890502   9.443369180
   C    13.585340952   3.148034115   10.149015448
   C    13.148150586   4.392626443   9.624241306
   C    13.119852878   2.837888555   11.455203446
   C    12.327538166   5.252342254   10.343466257
   C    12.298572213   3.685452873   12.177801500
   C    11.869141748   4.926652998   11.643686881
   H    13.475129957   4.700184219   8.635612211
   H    13.431736899   1.900043424   11.908675025
   H    12.041540482   6.191216801   9.883375846
   H    11.996241716   3.385522130   13.174465756
   H    14.737183801   3.330124030   7.580626398
   H    14.654744846   1.289347934   9.929987448
   H    15.250192862   1.624206077   7.526955978
   N    11.034103963   5.780040199   12.359109481
   C    10.820788471   5.536627249   13.776349497
   H    10.373896965   4.549870053   13.943005943
   H    11.748995538   5.592748541   14.369031557
   H    10.122810749   6.280722336   14.165183345
   C    10.812939369   7.127705344   11.865343062
   H    10.117363936   7.643002379   12.530316151
   H    11.738269293   7.725171725   11.808492672
   H    10.362686127   7.111451362   10.866652286
56
52 (p-NO2)
  Fe    17.597226649   3.892421154   9.826458467
   B    19.099558591   6.614748560   10.606526347
   C    19.456935716   7.278435180   8.026109737
   H    20.061391643   8.144845298   8.233040676
   C    19.122349377   6.727557001   6.828820671
   H    19.350302534   7.027283172   5.818149997
   C    18.228748954   5.448148169   8.480589096
   C    21.352340062   5.315080197   11.250667603
   H    21.935833920   6.206574350   11.404242985
   C    21.741345120   4.014591469   11.294235385
   H    22.695591905   3.563662974   11.516808747
   C    19.533228285   4.081252315   10.740281129
   C    17.119545510   7.320911282   12.228416408
   H    17.597411307   8.237699114   12.529290323
   C    15.926391908   6.797964176   12.611805302
   H    15.178275728   7.160911711   13.298703373
   C    16.875107984   5.375764200   11.119805031
   C    19.727764868   8.029357460   11.091200712
   C    19.392576225   9.242912979   10.457395790
   H    18.743906452   9.233548946   9.586339938
   C    19.839765710   10.479165057   10.928254080
   H    19.561292664   11.389197261   10.402666850
   C    20.629863776   10.548209104   12.075555725
   H    20.983564285   11.507339704   12.444435366
   C    20.938955627   9.370961586   12.756554481
   H    21.526105469   9.408171563   13.670912988
   C    20.485449366   8.141046577   12.274341388
   H    20.710179274   7.251344121   12.855137158
   N    16.636139648   2.244596377   9.696528382
   N    18.885669142   6.506505914   9.030277031
   N    18.363673125   5.610604104   7.139931930
   N    19.995094640   5.349659385   10.941935494
   N    20.604596599   3.282361251   10.982835432
   N    17.697309231   6.443585981   11.312185608
   N    15.802245899   5.605329773   11.913360573
   H    15.023383072   4.964426710   11.970366078
   H    20.561355893   2.278272856   10.907112955
   H    17.971573436   4.966901959   6.470341697
   C    16.205844560   0.950701132   9.297975074
   C    16.217432573   1.339543643   10.755573061
   C    14.963499012   1.629145020   11.505227377
   C    13.983454791   2.487812615   10.970906913
   C    14.749878094   1.082500440   12.781649300
   C    12.827562464   2.786896095   11.681903683
   C    13.601161204   1.373798431   13.509175533
   C    12.650999630   2.227685770   12.950504051
   H    14.163189911   2.927063620   9.994151635
   H    15.502191781   0.426320620   13.212047917
   H    12.063157441   3.442593193   11.281985343
   H    13.429792615   0.963643556   14.496973954
   H    16.941838735   0.208276311   8.964115065
   H    16.990225903   0.870487353   11.375059787
   H    15.233161238   0.847515208   8.802709107
   N    11.446671957   2.555606739   13.714301847
   O    11.310739209   2.038815688   14.825344188
   O    10.637149562   3.334005109   13.204055264
62
52 (p-NMe2)
 Fe    17.633296869   3.847636074   9.801049881
   B    19.105599168   6.582720184   10.619875457
   C    19.469299669   7.279998848   8.048387235
   H    20.067015413   8.148168407   8.267408096
   C    19.145976430   6.739630186   6.843241793
   H    19.378112773   7.051702699   5.837167561
   C    18.251499685   5.435513906   8.476611153
   C    21.373739603   5.304034651   11.255715532
   H    21.944528344   6.200667856   11.426771524
   C    21.779515176   4.008104240   11.282226179
   H    22.738295921   3.566571525   11.504429192
   C    19.573745677   4.054129487   10.712817579
   C    17.119910662   7.232463473   12.260644255
   H    17.578978213   8.155188432   12.573192014
   C    15.943015597   6.673822900   12.645486551
   H    15.194547249   7.008049004   13.346579816
   C    16.908408660   5.301143235   11.121712213
   C    19.714764797   7.999871325   11.124980301
   C    19.369879494   9.216905904   10.503015382
   H    18.726393821   9.209382712   9.628073421
   C    19.800530130   10.452886473   10.990170980
   H    19.515231306   11.365654009   10.472676255
   C    20.582675598   10.517825358   12.143137983
   H    20.923622502   11.476777328   12.524614901
   C    20.900446721   9.336346346   12.812778334
   H    21.481624787   9.369849349   13.731120393
   C    20.463757128   8.106951741   12.313941258
   H    20.694883137   7.212692380   12.885168152
   N    16.658705722   2.221983985   9.674504468
   N    18.896150298   6.494168238   9.041265768
   N    18.393334263   5.614058095   7.138326949
   N    20.018603359   5.325710428   10.937344437
   N    20.654357118   3.266155052   10.951417442
   N    17.709164593   6.383871170   11.324795804
   N    15.838384275   5.490608026   11.928343038
   H    15.081173269   4.820660556   11.985855557
   H    20.622638894   2.262879520   10.860877580
   H    18.010849201   4.972887594   6.460864045
   C    16.172600763   0.936906434   9.290808107
   C    16.200716270   1.342607476   10.738809195
   C    14.972202234   1.702162496   11.513340420
   C    14.033629312   2.620808571   11.026994149
   C    14.732636687   1.160653200   12.783842079
   C    12.914358216   2.993673806   11.774109601
   C    13.613266486   1.507438273   13.534437807
   C    12.674049807   2.444557145   13.052954185
   H    14.209875145   3.071584357   10.053300501
   H    15.438178427   0.441546149   13.196257976
   H    12.229076017   3.724443705   11.357208535
   H    13.456250470   1.028665224   14.495912799
   H    16.880247177   0.171152078   8.946754490
   H    16.962365774   0.852612868   11.358053807
   H    15.196439199   0.874262072   8.795868797
   N    11.538673254   2.785406791   13.798208972
   C    11.579497115   2.814477485   15.252738998
   H    10.841437096   2.133797333   15.699792368
   H    12.568279333   2.532920306   15.616597117
   H    11.371214275   3.827450358   15.628617024
   C    10.518275521   3.623021563   13.202682838
   H    9.611658646   3.571936915   13.813343899
   H    10.810401650   4.685799978   13.123977205
   H    10.263859483   3.264847587   12.200677117

