29
cmpd1_a15100
Re      2.791855    5.185330    4.981686
Cl      3.978329    4.473007    2.919223
O       4.614391    7.638269    5.205715
O       0.731164    6.919361    3.506542
O       1.454139    5.953782    7.630415
N       4.042737    3.750507    6.026541
N       1.786551    3.275575    4.742125
N       4.330702    1.434074    6.486577
N       2.000827    0.930704    5.108442
C       5.136065    4.032352    6.752463
H       5.405832    4.937910    6.855132
C       5.874788    3.035490    7.352682
H       6.645297    3.236060    7.871292
C       5.450756    1.725799    7.171037
H       5.965068    1.017817    7.539593
C       3.677954    2.453239    5.961385
C       2.417961    2.183817    5.224274
C       0.846448    0.745401    4.454256
H       0.508349   -0.137705    4.362118
C       0.132607    1.793154    3.906688
H      -0.675751    1.641979    3.431515
C       0.634402    3.068420    4.077803
H       0.159608    3.809331    3.721094
C       3.920275    6.731065    5.140033
C       1.521072    6.282028    4.036999
C       1.950231    5.653376    6.612939
Cl      1.813832    5.693789    7.015717
O       4.293241    4.535274    2.290309
C       3.741415    4.774760    3.369650

37
cmpd2anti_p15249
Re      2.086363    8.794856    6.804782
Cl      0.058397    7.979808    7.923142
O       0.804568   11.304927    5.588132
O       3.025192   10.541080    9.144438
O       4.654137    9.600594    5.313065
N       1.516007    7.317410    5.288615
N       1.764886    5.029451    4.709141
C       0.787233    7.513145    4.167565
H       0.417364    8.371279    3.995190
C       0.572113    6.495081    3.276349
H       0.089105    6.644270    2.473155
C       1.076560    5.246670    3.579534
H       0.933191    4.526983    2.975610
C       1.961575    6.080933    5.506223
C       1.255762   10.362054    6.033129
C       2.658066    9.890617    8.261780
C       3.677072    9.285508    5.901097
N       3.182566    4.617690    6.936570
N       2.933686    6.905649    7.516043
C       3.911339    4.421955    8.057619
H       4.281208    3.563821    8.229994
C       4.126459    5.440019    8.948835
H       4.609467    5.290830    9.752030
C       3.622012    6.688430    8.645650
H       3.765382    7.408117    9.249575
C       2.736997    5.854167    6.718961
Re      2.612209    3.140244    5.420402
Cl      4.640176    3.955292    4.302042
O       3.894004    0.630173    6.637053
O       1.673380    1.394020    3.080746
O       0.044436    2.334506    6.912119
C       3.442810    1.573046    6.192056
C       2.040507    2.044483    3.963405
C       1.021501    2.649592    6.324088
Cl      4.145440    9.039645    5.528228
O      -0.468903    8.259089    8.362026
C       0.381931    8.414245    7.689641

26
cmpd3_p15315
Br      4.943859   -1.543251    3.506657
Mn      3.804956    0.371918    4.695499
N       2.724525    0.553608    2.989199
C       1.551251   -0.032686    2.717125
H       1.105760   -0.522757    3.398751
C       0.972798    0.062345    1.455866
H       0.146281   -0.377751    1.295449
N       1.543145    0.753827    0.460909
C       2.704022    1.354074    0.738608
H       3.132335    1.862808    0.060589
C       3.308664    1.258293    1.992078
C       4.581545    1.875659    2.353736
C       5.338847    2.671392    1.494960
H       5.025358    2.813510    0.610217
N       6.488354    3.241709    1.867582
C       6.863338    3.029746    3.139805
H       7.664285    3.431723    3.455012
C       6.119032    2.241814    4.012286
H       6.420520    2.128732    4.906262
N       4.986512    1.638468    3.621776
C       2.941119    1.725533    5.537252
O       2.356296    2.538701    6.074763
C       2.665045   -0.818061    5.480125
O       1.933835   -1.554689    5.959644
C       4.975029    0.160974    6.082985
O       5.712777    0.021206    6.943348

26
cmpd4_p15260
Br     -0.467814   10.377656   10.284299
Mn      0.713138    9.720697    8.141671
O       2.059607    8.827929    5.689800
O      -1.133875    7.412780    8.030661
O       2.644465    8.039489    9.637269
N      -0.505271   11.009825    7.124210
N       1.720345   11.489116    8.368317
N      -0.855568   13.329546    6.673826
N       1.504636   13.844696    8.037268
C      -1.606276   10.707464    6.405815
H      -1.859734    9.798316    6.302470
C      -2.374270   11.698215    5.815215
H      -3.143721   11.484984    5.300736
C      -1.976432   13.014495    6.003404
H      -2.512435   13.713215    5.646982
C      -0.171159   12.316070    7.186587
C       1.093231   12.590393    7.906699
C       2.660875   14.025463    8.692361
H       2.994366   14.908492    8.802842
C       3.388512   12.959306    9.216223
H       4.205016   13.099345    9.681673
C       2.876836   11.689509    9.031867
H       3.349311   10.941945    9.379038
C       1.543595    9.199940    6.601273
C      -0.413277    8.304811    8.054316
C       1.892476    8.703236    9.082746

42
cmpd5syn_p15288
Br     11.296746    4.543943    8.873475
Mn     11.585689    7.048597    8.873475
N      10.002135    7.099065    7.555468
C       9.988057    7.108812    6.204334
H      10.809837    7.108812    5.727532
C       8.798500    7.118559    5.507470
H       8.798500    7.132638    4.558600
C       8.798500    7.100148    8.145850
C      11.696726    8.850276    8.873475
O      11.763594   10.002588    8.873475
C      12.881004    6.961524   10.128776
O      13.718621    6.892212   10.928572
N       7.594865    7.099065   10.191482
C       7.608943    7.108812   11.542616
H       6.787163    7.108812   12.019418
C       8.798500    7.118559   12.239480
H       8.798500    7.132638   13.188350
C       8.798500    7.100148    9.601100
N      10.002135    7.099065   10.191482
C       9.988057    7.108812   11.542616
H      10.809837    7.108812   12.019418
N       7.594865    7.099065    7.555468
C       7.608943    7.108812    6.204334
H       6.787163    7.108812    5.727532
Br      6.300254    4.543943    8.873475
Mn      6.011311    7.048597    8.873475
C       5.900274    8.850276    8.873475
O       5.833406   10.002588    8.873475
C       4.715996    6.961524    7.618174
O       3.878379    6.892212    6.818378
C      12.881004    6.961524    7.618174
O      13.718621    6.892212    6.818378
C       4.715996    6.961524   10.128776
O       3.878379    6.892212   10.928572
O       8.798500    9.792486    8.873475
C       8.798500   10.840830    8.246416
C       8.798500   10.884150    6.755672
C       8.798500   12.183750    8.873475
C       8.798500   10.840830    9.500534
C       8.798500   10.884150   10.991278
C       8.798500   10.775850   12.671322
C       8.798500   10.775850    5.075628

34
cmpd5anti_p15287
Br     -0.062429    0.803686    3.255764
Mn      1.970741    1.845340    2.234755
N       1.228573    3.622032    2.971895
C       0.477832    4.546397    2.392215
H       0.262666    4.456046    1.471708
C      -0.001684    5.638325    3.089484
H      -0.542555    6.289669    2.658629
C       0.319611    5.763105    4.419717
H       0.001598    6.509936    4.913043
N       1.082642    4.833587    5.032470
C       1.483268    3.808303    4.287429
C       3.424392    2.689104    1.478139
O       4.262056    3.180409    0.947148
C       1.077563    1.915429    0.652255
O       0.509386    1.935981   -0.336233
C       2.616245    0.222676    1.750983
O       3.024071   -0.799006    1.421181
N       2.573584    3.002247    6.214797
C       3.324326    2.077883    6.794477
H       3.539491    2.168234    7.714984
C       3.803841    0.985954    6.097207
H       4.344713    0.334611    6.528063
C       3.482546    0.861174    4.766974
H       3.800560    0.114344    4.273649
N       2.719515    1.790693    4.154222
C       2.318890    2.815976    4.899263
Br      3.864587    5.820593    5.930928
Mn      1.831417    4.778939    6.951937
C       0.377765    3.935176    7.708553
O      -0.459898    3.443870    8.239544
C       2.724594    4.708851    8.534437
O       3.292771    4.688299    9.522925
C       1.185913    6.401604    7.435708
O       0.778086    7.423285    7.765511

57
cmpd6syn_p15317
Br     11.293938    4.560555    8.868000
Re     11.707926    7.140725    8.868000
C      11.817148    9.070945    8.868000
O      11.831241   10.219263    8.868000
C      13.126054    7.099285   10.163910
O      13.948745    7.066570   10.949024
N      10.004234    7.145087    7.538391
C       9.997364    7.162535    6.195776
H      10.821816    7.173441    5.722816
C       8.808250    7.164716    5.489883
H       8.808250    7.167988    4.540416
C       8.808250    7.129820    8.143189
N       7.612266    7.145087   10.197609
C       7.619136    7.162535   11.540224
H       6.794684    7.173441   12.013184
C       8.808250    7.164716   12.246117
H       8.808250    7.167988   13.195584
C       8.808250    7.129820    9.592811
N      10.004234    7.145087   10.197609
C       9.997364    7.162535   11.540224
H      10.821816    7.173441   12.013184
N       7.612266    7.145087    7.538391
C       7.619136    7.162535    6.195776
H       6.794684    7.173441    5.722816
Br      6.322562    4.560555    8.868000
Re      5.908574    7.140725    8.868000
C       5.799352    9.070945    8.868000
O       5.785259   10.219263    8.868000
C       4.490446    7.099285    7.572090
O       3.667755    7.066570    6.786976
C      13.126054    7.099285    7.572090
O      13.948745    7.066570    6.786976
C       4.490446    7.099285   10.163910
O       3.667755    7.066570   10.949024
O       8.808250    9.795051    8.868000
C       8.808250   10.816868    8.371392
C       8.808250   10.883390    6.917040
H       8.808250   11.821237    6.632082
H       9.608039   10.436276    6.569414
C       8.808250   12.129854    8.868000
H       8.808250   12.762356    8.119541
H       8.008461   12.271622    9.415451
C       8.808250   10.816868    9.364608
C       8.808250   10.883390   10.818960
H       8.808250   11.821237   11.103918
H       8.008461   10.436276   11.166586
H       8.808250   12.762356    9.616459
H       9.608039   12.271622    8.320549
H       9.608039   10.436276   11.166586
H       8.008461   12.271622    8.320549
H       8.008461   10.436276    6.569414
H       9.608039   12.271622    9.415451
Mn     11.614558    7.037126    8.868000
C      11.714973    8.859384    8.868000
O      11.759014   10.003340    8.868000
C      12.877661    6.935707   10.172187
O      13.709160    6.881181   10.960848

