54
D-c1 (Ph3P)ReOI(OH)(OBn) (D)
Re      -0.331843   -1.238018    0.334528
O        0.543551   -2.215784   -1.084754
I       -2.464506   -3.059548   -0.059423
P        1.549239    0.374277   -0.006100
C        3.177978   -0.459819    0.037197
C        4.212076   -0.103629   -0.841935
C        3.397068   -1.470834    0.987985
C        5.449623   -0.745582   -0.765835
H        4.051537    0.668427   -1.587909
C        4.636934   -2.104691    1.061015
H        2.600208   -1.766494    1.663717
C        5.663780   -1.744839    0.184806
H        6.243530   -0.465222   -1.452660
H        4.796272   -2.887625    1.797044
H        6.626361   -2.245967    0.239752
C        1.440864    1.212245   -1.629896
C        1.522032    2.607463   -1.744246
C        1.264538    0.428583   -2.784356
C        1.436940    3.212323   -3.000387
H        1.645455    3.221963   -0.858520
C        1.182734    1.041583   -4.033945
H        1.181196   -0.650454   -2.694237
C        1.269019    2.432274   -4.145011
H        1.500792    4.294077   -3.080119
H        1.045450    0.431053   -4.922198
H        1.202194    2.905449   -5.121002
C        1.610760    1.685498    1.269931
C        2.820737    2.078433    1.863243
C        0.411502    2.306555    1.661502
C        2.830569    3.084644    2.831126
H        3.751355    1.599637    1.575821
C        0.432426    3.314838    2.624561
H       -0.526708    1.999453    1.211298
C        1.639002    3.704470    3.211368
H        3.770899    3.380555    3.288140
H       -0.499226    3.790697    2.917340
H        1.650118    4.486424    3.965908
O        0.113347   -1.551873    1.931023
O       -1.393233    0.301601   -0.141903
C       -2.810714    0.438980   -0.356297
H       -3.360343   -0.185151    0.353853
H       -3.046917    0.088753   -1.368192
H        0.013162   -2.985636   -1.369604
C       -3.181621    1.893639   -0.189230
C       -2.936415    2.814612   -1.217453
C       -3.746637    2.353137    1.007231
C       -3.248886    4.164310   -1.053419
H       -2.498245    2.467237   -2.150155
C       -4.062690    3.703453    1.174984
H       -3.946555    1.645597    1.808970
C       -3.813551    4.611796    0.144294
H       -3.058157    4.866542   -1.860889
H       -4.508646    4.043576    2.106100
H       -4.062968    5.662137    0.270550
3
H2O-vac-uf
O        0.000000    0.000000    0.119729
H        0.000000    0.761519   -0.478915
H        0.000000   -0.761519   -0.478915
41
I-c1 (Ph3P)ReOI(OH)2 (I)
Re       1.157656   -0.015403    0.393523
O        1.085536    1.684017   -0.531926
O        1.003617   -0.051982    2.070780
I        3.939073    0.012711   -0.061221
P       -1.287254    0.000114   -0.042756
C       -2.154986   -1.348123    0.839487
C       -3.386639   -1.133502    1.477420
C       -1.565052   -2.624367    0.875095
C       -4.024088   -2.185162    2.138280
H       -3.845064   -0.149776    1.464013
C       -2.212355   -3.668957    1.534659
H       -0.607446   -2.788338    0.389428
C       -3.439301   -3.452247    2.166987
H       -4.975645   -2.010637    2.632856
H       -1.751732   -4.652561    1.560919
H       -3.935961   -4.268200    2.684991
C       -2.080751    1.560941    0.486851
C       -3.095820    2.165886   -0.269650
C       -1.669459    2.153631    1.692348
C       -3.696082    3.344063    0.178812
H       -3.413495    1.723152   -1.208515
C       -2.276183    3.327936    2.136036
H       -0.873662    1.703462    2.278442
C       -3.288482    3.925079    1.380652
H       -4.479437    3.807631   -0.414483
H       -1.949917    3.781536    3.067617
H       -3.754212    4.844146    1.725707
C       -1.655253   -0.198381   -1.824141
C       -2.550633   -1.175448   -2.282763
C       -1.014891    0.647749   -2.746876
C       -2.810402   -1.298593   -3.649404
H       -3.040429   -1.841294   -1.579784
C       -1.282905    0.518293   -4.108793
H       -0.304959    1.389406   -2.393410
C       -2.179659   -0.452915   -4.562451
H       -3.504674   -2.058575   -3.997115
H       -0.783678    1.173115   -4.817587
H       -2.381827   -0.552577   -5.625435
O        1.113603   -1.668961   -0.614950
H        1.979767    2.021523   -0.728996
H        2.011731   -1.982115   -0.833315
28
PhCH2CH2Ph
C        3.981786    1.205959    0.079648
C        2.617657    1.202888   -0.214457
C        1.914436    0.000105   -0.366647
C        2.617891   -1.202817   -0.216227
C        3.981989   -1.206051    0.077818
C        4.669157   -0.000076    0.227511
H        4.508643    2.150602    0.188459
H        2.090501    2.147439   -0.334020
H        2.090876   -2.147260   -0.337223
H        4.509113   -2.150709    0.185212
H        5.732252   -0.000208    0.453098
C        0.427308    0.000217   -0.647043
H        0.157484   -0.878553   -1.245883
H        0.157557    0.879422   -1.245261
C       -0.427437   -0.000249    0.647601
H       -0.157702   -0.879474    1.245776
H       -0.157727    0.878501    1.246523
C       -1.914514   -0.000188    0.366996
C       -2.618092   -1.202932    0.216255
C       -2.617496    1.202780    0.214651
C       -3.982139   -1.205909   -0.078245
H       -2.091277   -2.147483    0.337283
C       -3.981493    1.206106   -0.079830
H       -2.090171    2.147203    0.334486
C       -4.669038    0.000155   -0.228022
H       -4.509335   -2.150498   -0.185881
H       -4.508231    2.150808   -0.188707
H       -5.732068    0.000286   -0.453916
16
PhCH2OH
C        0.013089   -1.062824    0.113005
C       -0.438959    0.260943    0.081628
C        0.497744    1.295520   -0.023954
C        1.863269    1.016186   -0.085329
C        2.307960   -0.306835   -0.052972
C        1.378274   -1.343955    0.042488
H       -0.713387   -1.865847    0.178870
H        0.156456    2.328378   -0.062077
H        2.578130    1.830821   -0.168478
H        3.370773   -0.527557   -0.107622
H        1.716366   -2.377006    0.061562
C       -1.911463    0.582383    0.205690
H       -2.156626    0.761694    1.266922
H       -2.128268    1.519017   -0.333193
O       -2.684251   -0.497714   -0.306502
H       -3.608928   -0.336287   -0.067302
14
PhCH2-rad-freq
C        1.133822    1.211919    0.000006
C       -0.252015    1.218093    0.000022
C       -0.995348    0.000019   -0.000033
C       -0.251974   -1.218087    0.000071
C        1.133862   -1.211921    0.000000
C        1.839840    0.000013   -0.000042
H        1.676641    2.153750    0.000076
H       -0.793989    2.160692    0.000093
H       -0.793942   -2.160692    0.000124
H        1.676699   -2.153741    0.000015
H        2.926094    0.000047   -0.000034
C       -2.401867   -0.000037   -0.000215
H       -2.964722    0.927857    0.000568
H       -2.964692   -0.927908    0.000309
34
PPh3-6311+Gdp
P       -0.001640   -0.001443   -1.213745
C        1.134392   -1.222562   -0.408372
C        1.315010   -2.452186   -1.065221
C        1.833747   -0.991771    0.786713
C        2.151701   -3.432870   -0.531456
H        0.797876   -2.638973   -2.004049
C        2.680712   -1.968816    1.314818
H        1.718226   -0.044643    1.305725
C        2.838675   -3.192039    0.660452
H        2.275950   -4.379224   -1.051613
H        3.216819   -1.773322    2.240245
H        3.499042   -3.950501    1.072692
C        0.490041    1.593769   -0.410494
C       -0.061636    2.088649    0.781842
C        1.471208    2.358988   -1.064164
C        0.365652    3.308890    1.310506
H       -0.830102    1.520605    1.297960
C        1.906126    3.572447   -0.530307
H        1.893547    2.001269   -2.000899
C        1.352604    4.051176    0.659353
H       -0.073511    3.678611    2.233800
H        2.668813    4.148355   -1.048201
H        1.683396    5.000624    1.072201
C       -1.627419   -0.372797   -0.408716
C       -2.780831    0.090801   -1.065048
C       -1.780076   -1.095167    0.785561
C       -4.049316   -0.140937   -0.532488
H       -2.681856    0.633006   -2.003146
C       -3.050730   -1.335984    1.313209
H       -0.904010   -1.474232    1.304426
C       -4.187126   -0.856797    0.658899
H       -4.929673    0.228159   -1.052373
H       -3.151432   -1.898840    2.237893
H       -5.174889   -1.046006    1.070988
35
PPh3O-6311+Gdp
P        0.000410   -0.000641    0.923616
C        1.639007   -0.415695    0.222323
C        2.759955   -0.116023    1.012367
C        1.821805   -1.005879   -1.037227
C        4.044348   -0.385775    0.539122
H        2.612988    0.311848    1.999881
C        3.108941   -1.272539   -1.507952
H        0.962286   -1.272490   -1.646255
C        4.220322   -0.959765   -0.722256
H        4.907506   -0.153733    1.157218
H        3.242637   -1.731623   -2.483911
H        5.221340   -1.171248   -1.088858
C       -1.178677   -1.210797    0.220384
C       -1.776789   -1.074654   -1.041404
C       -1.484797   -2.329267    1.011267
C       -2.652035   -2.054817   -1.513193
H       -1.574377   -0.198083   -1.650946
C       -2.361318   -3.305581    0.536893
H       -1.044667   -2.414936    2.000632
C       -2.942060   -3.171751   -0.726547
H       -3.113480   -1.941471   -2.490623
H       -2.595984   -4.167430    1.155831
H       -3.626521   -3.931776   -1.094008
C       -0.459085    1.626004    0.222014
C       -1.286034    2.443643    1.008152
C       -0.032837    2.082409   -1.034287
C       -1.695012    3.690494    0.534319
H       -1.588134    2.100681    1.993558
C       -0.445803    3.330153   -1.505561
H        0.633085    1.473955   -1.640166
C       -1.279320    4.132904   -0.723867
H       -2.332952    4.319353    1.149540
H       -0.109769    3.677990   -2.478825
H       -1.596889    5.105298   -1.090944
O       -0.000861   -0.001888    2.423295
55
ReIPPh3-2OH-OBn-radc (O)
Re       0.445956   -0.962056   -0.015992
O        1.216949    0.464995   -0.936604
I        2.792242   -2.622765    0.038262
P       -1.660137    0.266746    0.037092
C       -3.040470   -0.765191    0.668265
C       -4.289884   -0.803998    0.031703
C       -2.831170   -1.529498    1.829486
C       -5.318758   -1.591501    0.553186
H       -4.461153   -0.225449   -0.870475
C       -3.865262   -2.310038    2.345506
H       -1.859988   -1.517313    2.315672
C       -5.108999   -2.343644    1.709703
H       -6.282593   -1.616560    0.051903
H       -3.695148   -2.899944    3.242024
H       -5.910092   -2.957843    2.112167
C       -1.655588    1.770454    1.091961
C       -0.503698    2.574513    1.113948
C       -2.763792    2.136162    1.871703
C       -0.468429    3.729493    1.895072
H        0.363783    2.297825    0.523650
C       -2.721016    3.291323    2.654991
H       -3.656519    1.518405    1.872871
C       -1.575354    4.089163    2.667459
H        0.430350    4.339807    1.903644
H       -3.583043    3.563817    3.257987
H       -1.543563    4.985328    3.281406
C       -2.178184    0.828663   -1.631710
C       -2.644040    2.128138   -1.878248
C       -2.085694   -0.086892   -2.695704
C       -3.018712    2.506130   -3.170010
H       -2.712775    2.845107   -1.066174
C       -2.467820    0.296177   -3.980934
H       -1.714819   -1.091601   -2.511668
C       -2.932923    1.592234   -4.221051
H       -3.376656    3.515964   -3.351875
H       -2.395691   -0.417218   -4.797398
H       -3.224265    1.888735   -5.225140
C        2.519364    0.789934   -1.476866
H        2.342198    1.088358   -2.515652
H        3.140829   -0.109516   -1.461241
O       -0.457686   -2.393547   -0.903794
C        3.146592    1.912429   -0.689685
C        3.976578    1.632976    0.404764
C        2.883814    3.248440   -1.021437
C        4.530157    2.671431    1.155097
H        4.188584    0.598346    0.663051
C        3.435329    4.288584   -0.271090
H        2.246800    3.472308   -1.874436
C        4.259518    4.000433    0.819665
H        5.176089    2.443258    1.998618
H        3.229735    5.320852   -0.542252
H        4.694700    4.808585    1.401720
O        0.377819   -1.103233    1.887936
H        1.132461   -1.627622    2.223732
H        0.151266   -3.145273   -1.051927
55
ReIPPh3-2OH-OBn-radc-TS (TSO-I)
Re      -0.400440   -0.882160    0.083461
O       -1.107770    0.450494    0.957043
I       -2.615768   -2.700853   -0.067301
P        1.726819    0.325908   -0.036177
C        3.067044   -0.700625   -0.753234
C        4.330660   -0.794751   -0.151808
C        2.809421   -1.409033   -1.940194
C        5.327344   -1.580991   -0.734246
H        4.537750   -0.261078    0.770214
C        3.811686   -2.188884   -2.516190
H        1.824984   -1.353850   -2.396005
C        5.070547   -2.276970   -1.916010
H        6.302787   -1.649376   -0.260204
H        3.605017   -2.735777   -3.432108
H        5.846716   -2.890300   -2.365913
C        1.656699    1.841656   -1.068570
C        0.496549    2.633052   -1.028294
C        2.727112    2.230640   -1.888462
C        0.418178    3.799681   -1.788578
H       -0.343916    2.333333   -0.409946
C        2.640821    3.398014   -2.649775
H        3.624138    1.621056   -1.938245
C        1.488088    4.183824   -2.600459
H       -0.486214    4.400815   -1.753282
H        3.473854    3.688991   -3.284050
H        1.421300    5.089338   -3.197662
C        2.326952    0.867399    1.610285
C        2.866764    2.143956    1.826656
C        2.230467   -0.035975    2.684027
C        3.310260    2.511397    3.099186
H        2.938968    2.851502    1.006589
C        2.681533    0.337367    3.949886
H        1.801620   -1.020966    2.520605
C        3.219959    1.609717    4.160567
H        3.724580    3.503365    3.258332
H        2.605374   -0.365598    4.775020
H        3.564709    1.898096    5.150059
C       -3.041738    0.750257    1.698165
H       -2.616289    1.076927    2.639853
H       -3.313671   -0.295627    1.617257
O        0.565956   -2.279726    1.000177
C       -3.617053    1.709939    0.814533
C       -4.364536    1.296585   -0.317291
C       -3.435122    3.098991    1.031560
C       -4.909504    2.235206   -1.184503
H       -4.501673    0.233908   -0.497309
C       -3.982211    4.031042    0.158606
H       -2.862645    3.427393    1.895493
C       -4.721979    3.603715   -0.951791
H       -5.483334    1.905091   -2.045987
H       -3.840565    5.093005    0.340806
H       -5.151618    4.334317   -1.631717
O       -0.364548   -0.890254   -1.846876
H       -1.101159   -1.420399   -2.207563
H       -0.001029   -3.060926    1.148680
55
ReIPPh3-O-OH-BnOH 
Re       0.543514   -0.139937    0.001569
I        0.654311    2.616005   -0.054999
O        0.703032   -0.917809   -1.545827
P       -1.800906   -0.350708   -0.003741
O        0.876127   -1.237875    1.565354
H        0.102896   -1.569795    2.050035
O        2.800753   -0.140638    0.258836
H        2.918612   -0.896597    0.866418
C        3.683687   -0.278215   -0.888171
H        3.570004    0.668651   -1.420820
H        3.314884   -1.083076   -1.532050
C        5.105397   -0.513937   -0.449770
C        5.793583    0.467705    0.279776
C        5.753712   -1.717634   -0.750263
C        7.104344    0.246502    0.697943
H        5.292968    1.402660    0.518628
C        7.069813   -1.938554   -0.336777
H        5.227019   -2.483173   -1.315946
C        7.745879   -0.957207    0.388707
H        7.628949    1.013473    1.261379
H        7.563380   -2.875664   -0.579869
H        8.769334   -1.127010    0.712345
C       -2.507542   -0.125540    1.687636
C       -3.223538   -1.139302    2.343437
C       -2.270334    1.087364    2.361003
C       -3.695692   -0.942960    3.644472
H       -3.417971   -2.080958    1.840348
C       -2.751454    1.280322    3.655229
H       -1.707045    1.878010    1.873080
C       -3.463124    0.265330    4.301179
H       -4.247801   -1.737077    4.140074
H       -2.563531    2.223145    4.161521
H       -3.831217    0.416240    5.312411
C       -2.774780    0.767648   -1.091698
C       -2.267674    1.030670   -2.374557
C       -3.997217    1.334344   -0.704436
C       -2.981512    1.840068   -3.257198
H       -1.312909    0.607424   -2.674369
C       -4.704578    2.151298   -1.590092
H       -4.396550    1.145074    0.287508
C       -4.199274    2.403117   -2.866310
H       -2.580282    2.040804   -4.246744
H       -5.648608    2.591106   -1.279451
H       -4.749195    3.041257   -3.552903
C       -2.357758   -2.038300   -0.509363
C       -1.537246   -3.141959   -0.225007
C       -3.584182   -2.251914   -1.157436
C       -1.941843   -4.431661   -0.570869
H       -0.577505   -2.992328    0.260430
C       -3.983399   -3.543160   -1.507530
H       -4.226245   -1.409915   -1.396278
C       -3.164310   -4.634967   -1.214300
H       -1.295263   -5.275940   -0.347378
H       -4.933015   -3.693441   -2.014154
H       -3.474436   -5.638990   -1.491327
39
ReIPPh3-O-OH
Re       0.945137   -1.298568   -0.280902
I        3.112850    0.318957    0.100957
O        0.778621   -1.861851   -1.884362
P       -0.878570    0.177788    0.017732
C       -0.841448    1.628533   -1.106012
C       -1.360688    2.875197   -0.723077
C       -0.311598    1.468246   -2.396290
C       -1.348673    3.945125   -1.620099
H       -1.767697    3.014251    0.273800
C       -0.307963    2.539557   -3.289376
H        0.103007    0.510503   -2.698458
C       -0.823199    3.778895   -2.902757
H       -1.747558    4.908236   -1.313426
H        0.107537    2.406827   -4.284275
H       -0.810742    4.614209   -3.597629
C       -2.484711   -0.652816   -0.325370
C       -2.659970   -1.983221    0.093722
C       -3.533230    0.007350   -0.984827
C       -3.874319   -2.631717   -0.134378
H       -1.847204   -2.500308    0.596062
C       -4.742077   -0.651602   -1.215590
H       -3.407674    1.030936   -1.323029
C       -4.914970   -1.969826   -0.789953
H       -4.003006   -3.659623    0.193543
H       -5.546003   -0.134201   -1.732088
H       -5.855941   -2.481534   -0.973424
C       -1.021026    0.856364    1.719083
C       -2.103906    0.534040    2.550394
C        0.003742    1.683726    2.210878
C       -2.165968    1.042816    3.849533
H       -2.896501   -0.111863    2.188224
C       -0.067842    2.191635    3.506784
H        0.859047    1.922454    1.586481
C       -1.152036    1.872496    4.328869
H       -3.009829    0.787889    4.484774
H        0.729169    2.830857    3.876188
H       -1.202381    2.265711    5.340585
O        0.334535   -2.354300    1.227268
H        0.962074   -3.062861    1.461102
101
ReIPPh3-OPPh3-2OBn-b1-TS (TSK-L)
Re       0.429408    3.601142    6.122969
O       -1.645358    0.950788   -0.257960
O       -0.552005   -1.525149    0.125018
I        0.593377    1.276429   -2.756957
P        2.643792   -0.693148   -0.235458
C        3.287095   -1.164430    1.440907
C        4.664291   -1.300276    1.683128
C        2.393578   -1.373191    2.501314
C        5.132985   -1.657243    2.948051
H        5.375387   -1.116610    0.882769
C        2.863461   -1.727484    3.768322
H        1.329895   -1.236156    2.341234
C        4.232637   -1.873899    3.993990
H        6.201835   -1.757551    3.118005
H        2.157607   -1.876162    4.581587
H        4.598325   -2.144757    4.981044
C        2.991241   -2.183846   -1.281504
C        2.650746   -2.140973   -2.645600
C        3.531385   -3.369773   -0.760650
C        2.855555   -3.252307   -3.463805
H        2.225724   -1.235702   -3.068916
C        3.727558   -4.483682   -1.581287
H        3.799197   -3.430941    0.288831
C        3.392137   -4.428597   -2.934202
H        2.591222   -3.197761   -4.516655
H        4.144126   -5.394185   -1.158187
H        3.546023   -5.295362   -3.571625
C        3.922919    0.533272   -0.770630
C        4.967588    0.226891   -1.653451
C        3.839496    1.828212   -0.230520
C        5.914524    1.198591   -1.990437
H        5.044643   -0.765883   -2.085732
C        4.791435    2.790842   -0.562891
H        3.027488    2.081545    0.444346
C        5.830044    2.479694   -1.445007
H        6.716721    0.950029   -2.680766
H        4.712554    3.786636   -0.135108
H        6.567217    3.233873   -1.708520
O        0.904476    1.107383    1.129208
C       -0.267623    2.622089    2.024237
H       -0.911056    2.784812    1.170822
H       -0.642647    1.952125    2.789307
C       -0.076579   -2.873474    0.185625
H       -0.043427   -3.278623   -0.834532
H        0.940603   -2.908337    0.588422
P       -3.131341    0.647411   -0.168910
C       -3.693899    0.334717    1.534665
C       -4.672163    1.116045    2.168427
C       -3.065933   -0.704014    2.245548
C       -5.029043    0.851306    3.492375
H       -5.151928    1.931509    1.636761
C       -3.432494   -0.965443    3.565171
H       -2.291781   -1.295258    1.765833
C       -4.413632   -0.189974    4.189173
H       -5.785648    1.461641    3.977855
H       -2.950017   -1.777926    4.100897
H       -4.695268   -0.394468    5.218806
C       -4.045291    2.085516   -0.816541
C       -5.425590    2.039670   -1.072077
C       -3.327260    3.257489   -1.093497
C       -6.081143    3.162201   -1.576868
H       -5.987441    1.126842   -0.891589
C       -3.988568    4.377152   -1.601963
H       -2.254437    3.274554   -0.931847
C       -5.363240    4.332647   -1.838753
H       -7.149050    3.121317   -1.773057
H       -3.426062    5.280657   -1.819671
H       -5.875149    5.204790   -2.236514
C       -3.659944   -0.767642   -1.185082
C       -3.034018   -0.957661   -2.428019
C       -4.704523   -1.617788   -0.795620
C       -3.451874   -1.990731   -3.266482
H       -2.218172   -0.306957   -2.730923
C       -5.122536   -2.646598   -1.643202
H       -5.181297   -1.491449    0.171901
C       -4.497021   -2.834154   -2.877110
H       -2.960684   -2.136348   -4.224539
H       -5.932432   -3.302646   -1.335672
H       -4.821857   -3.636111   -3.534747
C       -0.991936   -3.716756    1.046775
C       -2.203340   -4.202457    0.535385
C       -0.657200   -4.009197    2.375520
C       -3.061818   -4.958786    1.334222
H       -2.473111   -3.982982   -0.494464
C       -1.512681   -4.768655    3.178101
H        0.285442   -3.647054    2.779746
C       -2.718669   -5.243993    2.658643
H       -3.996264   -5.331003    0.921932
H       -1.233396   -4.995951    4.203940
H       -3.384000   -5.838676    3.279270
C        0.746348    3.572456    2.349585
C        1.101445    4.605736    1.444090
C        1.472379    3.490029    3.565089
C        2.113748    5.509120    1.745770
H        0.566941    4.683086    0.500178
C        2.484155    4.396177    3.861205
H        1.225293    2.700462    4.270755
C        2.812024    5.413845    2.956895
H        2.361418    6.296067    1.037214
H        3.023547    4.312663    4.801697
H        3.601142    6.122969    3.192063
101
ReIPPh3-OPPh3-2OBn-b (K)
Re       0.465242    2.468803    6.608479
O       -1.697827    0.814348   -0.504622
O       -0.415439   -1.465995    0.336337
I        0.483926    0.553985   -3.091608
P        2.678119   -0.519439   -0.220357
C        3.382704   -0.468464    1.504957
C        4.753557   -0.288798    1.750270
C        2.520014   -0.599704    2.603512
C        5.249141   -0.259279    3.055630
H        5.438453   -0.162928    0.916777
C        3.013486   -0.570719    3.910134
H        1.453093   -0.704462    2.434794
C        4.380534   -0.402518    4.139517
H        6.313766   -0.118667    3.224420
H        2.327930   -0.668699    4.748344
H        4.765396   -0.374926    5.155679
C        3.180917   -2.212263   -0.816954
C        2.687118   -2.654773   -2.057133
C        3.996446   -3.080602   -0.074769
C        3.008614   -3.923138   -2.542096
H        2.051087   -2.001550   -2.647252
C        4.309150   -4.354593   -0.557331
H        4.390521   -2.768740    0.886727
C        3.818092   -4.779734   -1.791949
H        2.621465   -4.242549   -3.506384
H        4.938655   -5.013154    0.035934
H        4.062201   -5.770456   -2.166557
C        3.871520    0.597220   -1.104241
C        4.846180    0.142147   -2.002081
C        3.768075    1.977225   -0.853699
C        5.702211    1.047058   -2.637822
H        4.938672   -0.918257   -2.214071
C        4.628999    2.875321   -1.482358
H        3.009114    2.343533   -0.167946
C        5.597525    2.413108   -2.378504
H        6.449541    0.679179   -3.336521
H        4.538779    3.938937   -1.277157
H        6.263235    3.115534   -2.873585
O        0.873811    1.508677    0.825705
C       -0.071852    2.510067    1.232474
H       -0.641911    2.878515    0.374359
H       -0.788138    2.056249    1.931675
C        0.138833   -2.742453    0.688446
H        0.224001   -3.341253   -0.226685
H        1.144364   -2.626812    1.103887
P       -3.162047    0.477371   -0.303836
C       -3.666725    0.511167    1.447872
C       -4.609357    1.421718    1.948808
C       -3.021457   -0.374637    2.329870
C       -4.911825    1.437618    3.312345
H       -5.104971    2.119188    1.281036
C       -3.332984   -0.356872    3.688819
H       -2.274983   -1.065879    1.950979
C       -4.277685    0.548106    4.181201
H       -5.641495    2.146823    3.693559
H       -2.835933   -1.052867    4.358471
H       -4.516510    0.561974    5.241388
C       -4.169965    1.706878   -1.197972
C       -5.549757    1.541250   -1.399633
C       -3.525306    2.839266   -1.715858
C       -6.276943    2.508668   -2.092635
H       -6.055939    0.653141   -1.030491
C       -4.257760    3.803403   -2.411068
H       -2.452583    2.943630   -1.589292
C       -5.631819    3.642026   -2.595608
H       -7.344186    2.374696   -2.246545
H       -3.751514    4.675596   -2.815177
H       -6.199558    4.392415   -3.139233
C       -3.653448   -1.146459   -0.965352
C       -3.007777   -1.607420   -2.123927
C       -4.682008   -1.909039   -0.392868
C       -3.391987   -2.818493   -2.699716
H       -2.202088   -1.025315   -2.562300
C       -5.065320   -3.118281   -0.977312
H       -5.173378   -1.573072    0.515650
C       -4.421479   -3.573508   -2.129622
H       -2.885895   -3.172113   -3.593714
H       -5.862621   -3.704943   -0.528844
H       -4.719835   -4.515352   -2.582524
C       -0.753475   -3.441549    1.689718
C       -1.937707   -4.066357    1.274020
C       -0.423368   -3.463282    3.051158
C       -2.773860   -4.694086    2.197931
H       -2.203590   -4.058024    0.220103
C       -1.256282   -4.093980    3.979300
H        0.499159   -2.992726    3.384043
C       -2.435162   -4.709827    3.553893
H       -3.687321   -5.176010    1.859041
H       -0.980018   -4.111798    5.030646
H       -3.082864   -5.204738    4.272929
C        0.661259    3.652462    1.903396
C        1.651704    3.405326    2.865232
C        0.339042    4.978902    1.594061
C        2.298755    4.463622    3.503296
H        1.919971    2.379801    3.101002
C        0.980367    6.040434    2.237495
H       -0.419213    5.183195    0.840808
C        1.963428    5.785048    3.194168
H        3.067862    4.256842    4.243391
H        0.717641    7.064489    1.983998
H        2.468803    6.608479    3.692374
88
ReIPPh3-OPPh3-OH-OBn (E)
Re       0.338606   -0.208056   -0.122947
O       -1.872559    0.264630   -0.365556
O       -0.316693   -1.033476    1.489041
I        0.180256   -1.465006   -2.557822
P        2.551937   -0.605680    0.281718
C        3.300553    0.562118    1.523871
C        4.585521    1.107934    1.397601
C        2.527060    0.917247    2.641732
C        5.086516    1.983773    2.365516
H        5.198360    0.855631    0.537949
C        3.028842    1.784734    3.612029
H        1.522228    0.516186    2.747743
C        4.311467    2.323476    3.474579
H        6.083716    2.400534    2.248584
H        2.416255    2.047475    4.470874
H        4.700794    3.005573    4.225984
C        2.922473   -2.258149    1.056793
C        2.223803   -3.383947    0.586558
C        3.849340   -2.429493    2.098374
C        2.450836   -4.645840    1.138755
H        1.506367   -3.269269   -0.221398
C        4.070774   -3.691861    2.654246
H        4.400585   -1.574522    2.477031
C        3.372547   -4.802415    2.176288
H        1.904024   -5.505126    0.759380
H        4.789902   -3.805581    3.461528
H        3.544602   -5.783713    2.610961
C        3.744568   -0.501618   -1.128132
C        4.717953   -1.472422   -1.397277
C        3.638772    0.613973   -1.976283
C        5.573631   -1.330664   -2.493689
H        4.809394   -2.343651   -0.755844
C        4.501122    0.758466   -3.061975
H        2.877185    1.364941   -1.782517
C        5.468899   -0.215537   -3.325180
H        6.320025   -2.094676   -2.696121
H        4.410843    1.626904   -3.709201
H        6.133833   -0.106831   -4.178164
O        0.733945    1.661502   -0.076129
C       -0.253234    2.689037   -0.260192
H       -0.889454    2.467206   -1.123145
H       -0.902027    2.717420    0.626149
P       -3.223874   -0.090652    0.231848
C       -3.597482    0.879439    1.732292
C       -4.727572    1.705118    1.831346
C       -2.678284    0.831522    2.797204
C       -4.942641    2.465695    2.982860
H       -5.437303    1.761238    1.012221
C       -2.902282    1.592836    3.944025
H       -1.795635    0.202671    2.713537
C       -4.032545    2.409497    4.039152
H       -5.819276    3.104101    3.050449
H       -2.190332    1.551802    4.764011
H       -4.200593    3.003696    4.933445
C       -4.512984    0.280107   -1.003019
C       -5.823724   -0.208815   -0.882397
C       -4.163714    1.061384   -2.113518
C       -6.776456    0.097014   -1.854174
H       -6.097565   -0.839380   -0.040477
C       -5.120206    1.361674   -3.084877
H       -3.140555    1.407858   -2.217082
C       -6.425571    0.884294   -2.954372
H       -7.788773   -0.285677   -1.757504
H       -4.842350    1.961326   -3.947171
H       -7.167790    1.116600   -3.713372
C       -3.444915   -1.848054    0.653346
C       -3.025312   -2.806866   -0.284202
C       -4.050689   -2.265267    1.847104
C       -3.209605   -4.163839   -0.023154
H       -2.540077   -2.494043   -1.204449
C       -4.234020   -3.626369    2.101277
H       -4.367475   -1.534676    2.585049
C       -3.814388   -4.575260    1.168125
H       -2.876842   -4.899774   -0.749780
H       -4.700873   -3.942615    3.030179
H       -3.956187   -5.634009    1.368357
C        0.441365    4.021017   -0.444811
C        1.501600    4.396959    0.392735
C        0.015637    4.912693   -1.435694
C        2.115044    5.640485    0.241805
H        1.847701    3.704492    1.154386
C        0.623943    6.161791   -1.583673
H       -0.797523    4.626409   -2.099715
C        1.676595    6.528824   -0.744615
H        2.938608    5.917290    0.895392
H        0.280715    6.841909   -2.359318
H        2.156026    7.497550   -0.860503
H        0.362593   -1.500196    2.007479
74
ReIPPh3-OPPh3-OH-O-rad (F)
Re       0.380827   -0.048961   -0.354408
O       -1.812057   -0.293325   -0.566024
O       -0.139940    1.145412    1.093670
I        0.443167   -2.810654   -0.119149
P        2.691112    0.295543   -0.054633
C        3.251154    1.945565   -0.675414
C        4.530438    2.149302   -1.214370
C        2.366333    3.032970   -0.595602
C        4.918993    3.415908   -1.656426
H        5.223302    1.317720   -1.297276
C        2.758970    4.298060   -1.032750
H        1.366006    2.885393   -0.199952
C        4.035251    4.492374   -1.565573
H        5.911350    3.557842   -2.076401
H        2.062022    5.129520   -0.969297
H        4.336847    5.476545   -1.914401
C        3.188344    0.305873    1.727114
C        2.767161   -0.756886    2.547782
C        3.941895    1.344425    2.297130
C        3.101888   -0.780108    3.901535
H        2.179462   -1.566880    2.124520
C        4.268617    1.320024    3.655800
H        4.276768    2.173093    1.681726
C        3.851249    0.258885    4.459721
H        2.771749   -1.609748    4.520853
H        4.851219    2.132421    4.082279
H        4.105982    0.241636    5.516125
C        3.855131   -0.875100   -0.869408
C        5.011030   -1.365428   -0.246808
C        3.561836   -1.266985   -2.185998
C        5.865158   -2.233204   -0.932722
H        5.245971   -1.076206    0.773289
C        4.422084   -2.125433   -2.869045
H        2.657215   -0.904553   -2.666784
C        5.573612   -2.611684   -2.243712
H        6.756172   -2.612902   -0.439466
H        4.186301   -2.424554   -3.886720
H        6.237554   -3.288288   -2.775378
O        0.487079    0.586178   -1.970535
P       -3.170276    0.200451   -0.097980
C       -3.499706    1.960198   -0.442211
C       -4.587569    2.371651   -1.227684
C       -2.609039    2.921683    0.069602
C       -4.790345    3.728143   -1.489439
H       -5.273693    1.638282   -1.638736
C       -2.821071    4.274002   -0.196010
H       -1.750143    2.599614    0.652915
C       -3.909953    4.679434   -0.972530
H       -5.634025    4.038520   -2.099760
H       -2.130589    5.013810    0.200175
H       -4.068582    5.734794   -1.178245
C       -4.436471   -0.777338   -0.968637
C       -5.755808   -0.887087   -0.502471
C       -4.052526   -1.448622   -2.139148
C       -6.685596   -1.647817   -1.211673
H       -6.054612   -0.394358    0.419105
C       -4.987656   -2.209131   -2.842988
H       -3.022644   -1.383743   -2.476240
C       -6.302474   -2.306257   -2.383270
H       -7.705205   -1.733118   -0.845917
H       -4.685327   -2.731471   -3.746314
H       -7.027358   -2.902043   -2.931568
C       -3.434202   -0.063511    1.682377
C       -2.851780   -1.200235    2.266820
C       -4.218825    0.796364    2.464348
C       -3.060106   -1.470413    3.618862
H       -2.227289   -1.858146    1.668669
C       -4.424030    0.518677    3.817510
H       -4.655913    1.688852    2.025752
C       -3.846629   -0.613911    4.394188
H       -2.603387   -2.348204    4.067458
H       -5.029515    1.190288    4.420109
H       -4.005475   -0.827189    5.447963
H        0.590656    1.487443    1.635970
87
ReIPPh3-OPPh3-O-OBn-isom2b-Bn-diss-TS1 (TSL-M dissoc)
Re       0.408569   -0.217071   -0.243781
O        0.048796   -0.722905    1.396699
P        2.756443   -0.173429    0.289616
C        3.866379    0.417024   -1.054211
C        4.890506    1.344825   -0.809171
C        3.691491   -0.079744   -2.356593
C        5.725230    1.765810   -1.846917
H        5.036016    1.744327    0.189058
C        4.531461    0.340304   -3.387968
H        2.899020   -0.791650   -2.564936
C        5.548280    1.264858   -3.137152
H        6.512209    2.487262   -1.643382
H        4.384606   -0.052483   -4.390469
H        6.197186    1.594906   -3.944212
C        3.472124   -1.776742    0.838500
C        2.719767   -2.588487    1.704629
C        4.743509   -2.203790    0.427905
C        3.241561   -3.800219    2.156685
H        1.728801   -2.267692    2.011911
C        5.256434   -3.422573    0.878204
H        5.333179   -1.590184   -0.245751
C        4.508170   -4.221328    1.743525
H        2.652761   -4.421593    2.826284
H        6.240499   -3.745729    0.549060
H        4.907815   -5.170320    2.091406
C        3.083038    0.984288    1.687044
C        3.918182    0.652349    2.763282
C        2.465683    2.247543    1.659597
C        4.136252    1.569025    3.795216
H        4.396661   -0.321171    2.800835
C        2.694135    3.160892    2.688636
H        1.808957    2.508572    0.834507
C        3.527098    2.823771    3.759061
H        4.782594    1.298857    4.626267
H        2.214663    4.135625    2.654763
H        3.698099    3.535539    4.562597
O        0.618999    1.424251   -0.927399
C       -0.676785    2.510816   -2.049188
H       -1.554495    1.886580   -1.941146
H       -0.048067    2.311836   -2.908669
C       -0.664337    3.822336   -1.470234
C        0.426129    4.701987   -1.683669
C       -1.720648    4.274018   -0.640749
C        0.457001    5.961237   -1.095348
H        1.247876    4.374269   -2.315396
C       -1.687168    5.536708   -0.058778
H       -2.576933    3.623985   -0.477575
C       -0.597921    6.388591   -0.279132
H        1.304421    6.618624   -1.274062
H       -2.515609    5.864957    0.564449
H       -0.573951    7.375664    0.174728
O       -1.802304   -0.036203   -0.572324
I        0.366549   -2.285887   -2.082618
P       -3.046292   -0.422637    0.225879
C       -3.260122   -2.205903    0.523114
C       -2.330139   -2.880682    1.335300
C       -4.319136   -2.920347   -0.058932
C       -2.470037   -4.249312    1.558977
H       -1.494796   -2.335639    1.764684
C       -4.450430   -4.290983    0.171094
H       -5.038872   -2.413342   -0.693453
C       -3.527831   -4.955344    0.979995
H       -1.745654   -4.767078    2.181419
H       -5.271795   -4.837020   -0.284611
H       -3.629869   -6.022892    1.156261
C       -4.481979    0.139052   -0.746661
C       -5.677631    0.569615   -0.152902
C       -4.363981    0.133904   -2.146548
C       -6.745253    0.983742   -0.951085
H       -5.772429    0.595578    0.928769
C       -5.435567    0.547284   -2.938546
H       -3.432414   -0.185754   -2.604181
C       -6.625853    0.971025   -2.342600
H       -7.666948    1.321723   -0.485477
H       -5.338185    0.543335   -4.020573
H       -7.457606    1.296535   -2.961547
C       -3.127335    0.398850    1.845224
C       -2.417820    1.596869    2.017896
C       -3.898886   -0.110683    2.901059
C       -2.491184    2.281604    3.230648
H       -1.796545    1.979184    1.214927
C       -3.969596    0.580338    4.111709
H       -4.430576   -1.051239    2.786774
C       -3.267655    1.776532    4.276141
H       -1.932820    3.204369    3.359543
H       -4.565378    0.179902    4.927377
H       -3.319236    2.309977    5.221538
87
ReIPPh3-OPPh3-O-OBn-isom2b-freqa
Re       0.402778   -0.171822   -0.234157
O        0.007001   -0.335153    1.460668
P        2.735431   -0.157821    0.225046
C        3.793742    0.340913   -1.200939
C        4.678572    1.426528   -1.127473
C        3.681232   -0.365994   -2.410802
C        5.439852    1.795284   -2.239739
H        4.773552    1.988248   -0.204199
C        4.448696    0.001224   -3.515760
H        2.990339   -1.200178   -2.490700
C        5.328560    1.083905   -3.434392
H        6.119575    2.640459   -2.168224
H        4.352507   -0.556432   -4.443570
H        5.920961    1.372094   -4.298875
C        3.449785   -1.748707    0.819269
C        2.714814   -2.483040    1.765114
C        4.689387   -2.237662    0.384902
C        3.218846   -3.681514    2.268637
H        1.749463   -2.112441    2.098618
C        5.186255   -3.443813    0.886365
H        5.265669   -1.682827   -0.348817
C        4.453551   -4.166267    1.828359
H        2.642298   -4.243092    2.998972
H        6.145968   -3.816497    0.537840
H        4.840193   -5.105371    2.215643
C        3.184340    1.031657    1.564661
C        4.217357    0.777988    2.480004
C        2.467850    2.235472    1.659735
C        4.530516    1.713739    3.468407
H        4.776080   -0.151358    2.426796
C        2.788119    3.170315    2.644890
H        1.664951    2.438366    0.958898
C        3.817866    2.911365    3.552159
H        5.330308    1.503399    4.173807
H        2.225686    4.098380    2.704588
H        4.061528    3.637267    4.323700
O        0.662892    1.540144   -1.110074
C       -0.312431    2.295410   -1.830440
H       -1.290722    1.807024   -1.813449
H        0.031087    2.321586   -2.876070
C       -0.422579    3.712907   -1.304098
C        0.726003    4.447175   -0.973802
C       -1.672952    4.329738   -1.174981
C        0.622818    5.761039   -0.516805
H        1.699952    3.977790   -1.076994
C       -1.779449    5.648636   -0.723318
H       -2.572170    3.774667   -1.435177
C       -0.630891    6.367185   -0.389767
H        1.522723    6.317144   -0.265326
H       -2.759302    6.110408   -0.630292
H       -0.709618    7.391965   -0.035991
O       -1.813987    0.002685   -0.607444
I        0.322305   -2.495478   -1.720622
P       -3.058866   -0.371385    0.195132
C       -3.150127   -2.095586    0.771647
C       -2.282075   -2.529581    1.790130
C       -4.051383   -3.005079    0.196257
C       -2.328865   -3.853108    2.224807
H       -1.561568   -1.838176    2.215625
C       -4.089366   -4.329003    0.636406
H       -4.719498   -2.686141   -0.597185
C       -3.230850   -4.753104    1.651389
H       -1.653578   -4.183702    3.009063
H       -4.788375   -5.026823    0.183802
H       -3.260942   -5.784478    1.992677
C       -4.487097   -0.092721   -0.904170
C       -5.760914    0.238874   -0.418605
C       -4.282468   -0.219431   -2.287652
C       -6.819322    0.433085   -1.307043
H       -5.925491    0.359718    0.648335
C       -5.345665   -0.026094   -3.170715
H       -3.291719   -0.461510   -2.660558
C       -6.613230    0.298534   -2.682192
H       -7.802417    0.695020   -0.925566
H       -5.181879   -0.124847   -4.240233
H       -7.438723    0.452302   -3.372043
C       -3.293687    0.687614    1.655416
C       -2.735864    1.974795    1.632936
C       -4.047101    0.278193    2.766443
C       -2.938594    2.843691    2.704554
H       -2.133147    2.290849    0.788429
C       -4.246798    1.152213    3.836572
H       -4.463851   -0.724119    2.806040
C       -3.694919    2.434615    3.805557
H       -2.499476    3.836915    2.678134
H       -4.827092    0.827972    4.696115
H       -3.848695    3.111767    4.641527
72
ReO2I-2PPh3-b (A)
Re       0.000065    0.012383    0.053563
I        0.000039   -2.757401    0.133035
P       -2.528439    0.265331   -0.001659
C       -2.936929    2.016034   -0.390035
C       -3.811874    2.385064   -1.420853
C       -2.318849    3.018350    0.379268
C       -4.071319    3.734718   -1.674708
H       -4.287349    1.622882   -2.029829
C       -2.587571    4.362478    0.125980
H       -1.626194    2.742510    1.169935
C       -3.463103    4.723990   -0.902078
H       -4.749532    4.008970   -2.478410
H       -2.106678    5.129381    0.727282
H       -3.665772    5.772891   -1.101570
C       -3.391582   -0.735225   -1.275620
C       -4.599349   -1.397010   -1.008323
C       -2.812845   -0.846502   -2.552339
C       -5.223375   -2.151991   -2.003754
H       -5.052469   -1.327713   -0.024558
C       -3.446121   -1.596066   -3.543229
H       -1.866940   -0.355413   -2.760527
C       -4.650106   -2.251058   -3.271967
H       -6.156424   -2.663882   -1.783725
H       -2.990949   -1.677031   -4.526625
H       -5.135884   -2.840854   -4.044811
C       -3.402487   -0.063951    1.579120
C       -4.519145    0.693217    1.969607
C       -2.953383   -1.101700    2.411676
C       -5.177527    0.412705    3.167856
H       -4.871966    1.505266    1.341318
C       -3.617702   -1.379676    3.606883
H       -2.088444   -1.691846    2.127238
C       -4.728201   -0.623997    3.988076
H       -6.039575    1.006683    3.459680
H       -3.259570   -2.184107    4.243381
H       -5.239195   -0.839123    4.922836
O        0.000027    0.564298   -1.601577
O        0.000030    0.742171    1.634381
P        2.528346    0.265283   -0.001649
C        3.402275   -0.063882    1.579225
C        4.519402    0.692828    1.969283
C        2.952669   -1.101014    2.412269
C        5.177752    0.412452    3.167578
H        4.872615    1.504427    1.340630
C        3.616948   -1.378846    3.607534
H        2.087372   -1.690798    2.128181
C        4.727915   -0.623643    3.988290
H        6.040166    1.006067    3.459059
H        3.258415   -2.182796    4.244415
H        5.238881   -0.838660    4.923090
C        2.936969    2.015933   -0.390131
C        3.811777    2.384857   -1.421097
C        2.319115    3.018318    0.379265
C        4.071321    3.734483   -1.675008
H        4.287070    1.622616   -2.030143
C        2.587929    4.362414    0.125918
H        1.626556    2.742554    1.170044
C        3.463335    4.723824   -0.902288
H        4.749430    4.008656   -2.478825
H        2.107213    5.129375    0.727287
H        3.666080    5.772702   -1.101821
C        3.391517   -0.735410   -1.275489
C        4.599278   -1.397160   -1.008103
C        2.812814   -0.846788   -2.552217
C        5.223336   -2.152224   -2.003454
H        5.052371   -1.327760   -0.024334
C        3.446121   -1.596431   -3.543025
H        1.866916   -0.355716   -2.760476
C        4.650100   -2.251400   -3.271672
H        6.156381   -2.664091   -1.783355
H        2.990982   -1.677481   -4.526429
H        5.135900   -2.841259   -4.044454
54
ReO2IPPh3-HOBn (C)
Re       0.525237    0.168725   -0.185749
O        0.402732    0.679987   -1.836477
I        0.894159   -2.569447    0.028659
P       -1.883115    0.327384    0.026100
C       -2.428259    2.044731   -0.335901
C       -3.519356    2.324848   -1.170618
C       -1.715448    3.106529    0.248931
C       -3.895600    3.648069   -1.414319
H       -4.072242    1.514762   -1.635486
C       -2.101097    4.424350    0.006825
H       -0.860995    2.898695    0.887243
C       -3.189755    4.697810   -0.825825
H       -4.739463    3.855056   -2.066888
H       -1.544984    5.238828    0.462899
H       -3.482962    5.726351   -1.018335
C       -2.826840   -0.745365   -1.124230
C       -4.004012   -1.392936   -0.718620
C       -2.368172   -0.904569   -2.442963
C       -4.715729   -2.184706   -1.622053
H       -4.364341   -1.285192    0.299554
C       -3.088567   -1.692558   -3.340213
H       -1.448520   -0.420447   -2.756757
C       -4.260413   -2.334463   -2.932751
H       -5.623602   -2.685935   -1.297555
H       -2.725599   -1.813036   -4.357119
H       -4.813792   -2.954073   -3.633349
C       -2.524916   -0.037701    1.704611
C       -3.486207    0.785303    2.311891
C       -2.061943   -1.174337    2.388024
C       -3.977522    0.473735    3.581328
H       -3.848807    1.670977    1.800626
C       -2.560028   -1.481322    3.653761
H       -1.313113   -1.816265    1.935209
C       -3.516355   -0.658616    4.253647
H       -4.719038    1.120089    4.042990
H       -2.192358   -2.361524    4.173698
H       -3.897414   -0.897583    5.242907
O        0.752626    0.991850    1.328521
O        2.810114    0.227983   -0.418906
C        3.564769    1.311022    0.196331
H        3.219393    1.442191    1.226559
H        3.278685    2.193488   -0.381056
C        5.044779    1.044449    0.124949
C        5.700689    1.013150   -1.115327
C        5.781306    0.802873    1.290940
C        7.066658    0.746674   -1.184658
H        5.132718    1.195002   -2.024399
C        7.151691    0.540364    1.223317
H        5.279535    0.824623    2.255795
C        7.795120    0.511118   -0.014333
H        7.565421    0.725034   -2.149814
H        7.713062    0.357235    2.135433
H        8.860831    0.305816   -0.069343
H        3.148595   -0.627814   -0.093633
41
ReO2IPPh3-OH2-c (J)
Re      -1.047732   -1.137769    0.070459
O       -2.864019   -2.617233   -0.026670
O       -0.774041   -1.733679   -1.543989
I       -2.944593    0.877481    0.022477
P        1.000363    0.139416   -0.007797
C        2.426684   -0.991794   -0.253700
C        3.476297   -0.688483   -1.133107
C        2.458007   -2.196233    0.470806
C        4.544281   -1.575994   -1.283537
H        3.459530    0.234449   -1.704114
C        3.530558   -3.074573    0.319944
H        1.644635   -2.445152    1.146761
C        4.573392   -2.767705   -0.557948
H        5.350409   -1.335044   -1.971158
H        3.546232   -4.003564    0.883044
H        5.403715   -3.458138   -0.679233
C        1.091084    1.357204   -1.376292
C        1.661526    2.625032   -1.185666
C        0.600401    1.001050   -2.643964
C        1.743683    3.523808   -2.251154
H        2.037506    2.914029   -0.209427
C        0.691412    1.903222   -3.703372
H        0.144645    0.026979   -2.793425
C        1.260336    3.164434   -3.509956
H        2.183011    4.504980   -2.093240
H        0.307424    1.622099   -4.680053
H        1.322055    3.866575   -4.337044
C        1.365460    1.063630    1.532371
C        2.627812    0.995407    2.141329
C        0.364567    1.864431    2.107384
C        2.884653    1.720328    3.306931
H        3.408079    0.375002    1.713212
C        0.629967    2.588747    3.268740
H       -0.619723    1.917757    1.653231
C        1.888325    2.517389    3.871429
H        3.864172    1.656929    3.772890
H       -0.152343    3.201999    3.706943
H        2.089213    3.077739    4.780519
O       -0.716018   -1.728549    1.657455
H       -2.770692   -2.916041   -0.950721
H       -3.658044   -2.049345   -0.012755
73
ReO2IPPh3-OPPh3 
Re       0.347556   -0.149650   -0.280600
O       -1.847466   -0.368880   -0.590751
O        0.024286    0.599289    1.261320
I        0.463601   -2.915419   -0.153052
P        2.713801    0.341241   -0.045233
C        3.022708    2.120213   -0.402009
C        4.074050    2.556193   -1.219834
C        2.157684    3.067974    0.172216
C        4.263269    3.920625   -1.454832
H        4.741384    1.833367   -1.678329
C        2.355639    4.428217   -0.060738
H        1.330679    2.734604    0.793064
C        3.407523    4.857447   -0.874771
H        5.079111    4.247833   -2.093895
H        1.681564    5.153910    0.386441
H        3.555185    5.918104   -1.060198
C        3.391189    0.083800    1.641953
C        3.018728   -1.059546    2.367374
C        4.290798    0.996610    2.214863
C        3.545933   -1.285257    3.638841
H        2.318669   -1.770419    1.940633
C        4.812673    0.766226    3.489352
H        4.581302    1.889928    1.671229
C        4.441945   -0.374507    4.202926
H        3.248058   -2.172407    4.190901
H        5.506658    1.481421    3.922893
H        4.846243   -0.551165    5.196198
C        3.832752   -0.575259   -1.177477
C        5.098175   -1.015140   -0.760322
C        3.415237   -0.822990   -2.495997
C        5.936250   -1.689933   -1.650371
H        5.429699   -0.836510    0.257718
C        4.260395   -1.493133   -3.380319
H        2.430911   -0.498423   -2.819214
C        5.519546   -1.928925   -2.960666
H        6.912342   -2.030950   -1.315720
H        3.928095   -1.683655   -4.397124
H        6.171377   -2.457537   -3.651242
O        0.456507    0.408240   -1.918398
P       -3.169025    0.187195   -0.077497
C       -3.257072    2.004303    0.029403
C       -4.126258    2.749060   -0.782886
C       -2.401611    2.672325    0.925300
C       -4.148917    4.142295   -0.694300
H       -4.784327    2.246593   -1.484668
C       -2.432837    4.063809    1.008109
H       -1.699288    2.105616    1.530082
C       -3.305828    4.799901    0.202265
H       -4.824691    4.710970   -1.327116
H       -1.770805    4.574088    1.702479
H       -3.325651    5.884384    0.270882
C       -4.466780   -0.359090   -1.231616
C       -5.821616   -0.414163   -0.869979
C       -4.073351   -0.739596   -2.523725
C       -6.774920   -0.832561   -1.798350
H       -6.131786   -0.146510    0.136386
C       -5.032734   -1.157480   -3.447348
H       -3.020488   -0.718641   -2.787586
C       -6.381096   -1.201458   -3.087479
H       -7.822518   -0.877649   -1.513654
H       -4.724364   -1.454918   -4.445686
H       -7.125274   -1.530661   -3.807792
C       -3.585704   -0.459837    1.568046
C       -3.065567   -1.712788    1.929857
C       -4.433502    0.225714    2.451773
C       -3.399958   -2.272413    3.163138
H       -2.389402   -2.233586    1.257789
C       -4.766176   -0.342981    3.682140
H       -4.819888    1.207055    2.190959
C       -4.251077   -1.591612    4.037081
H       -2.988162   -3.238032    3.442423
H       -5.419893    0.192641    4.365111
H       -4.507507   -2.030473    4.997662
38
ReO2IPPh3 (B)
Re      -0.910553   -1.415411   -0.141249
I       -3.003317    0.364831    0.067243
P        0.858317    0.196404    0.015432
C        2.461779   -0.606875   -0.377649
C        3.472560    0.075463   -1.072091
C        2.683815   -1.928338    0.044386
C        4.688818   -0.556121   -1.337278
H        3.310335    1.093620   -1.411488
C        3.904139   -2.550935   -0.218113
H        1.904506   -2.469448    0.574046
C        4.906329   -1.867506   -0.910657
H        5.463265   -0.023181   -1.881883
H        4.066500   -3.573312    0.110898
H        5.852435   -2.357989   -1.122341
C        0.709777    1.596648   -1.153759
C        1.118869    2.890655   -0.797739
C        0.213657    1.351816   -2.444611
C        1.035901    3.928189   -1.728483
H        1.495677    3.091466    0.200311
C        0.139182    2.393163   -3.368531
H       -0.122334    0.356242   -2.721911
C        0.547652    3.680885   -3.012485
H        1.350309    4.929102   -1.446213
H       -0.250372    2.198923   -4.363637
H        0.479257    4.491326   -3.732909
C        1.041544    0.895328    1.698850
C        2.215463    0.694808    2.441095
C       -0.014751    1.635914    2.257157
C        2.332099    1.235380    3.723221
H        3.034717    0.117862    2.026234
C        0.113333    2.175827    3.535544
H       -0.935272    1.779304    1.700563
C        1.284724    1.976385    4.270897
H        3.243516    1.073129    4.291687
H       -0.708815    2.744936    3.959815
H        1.377518    2.393529    5.269836
O       -0.765947   -1.907386   -1.782165
O       -0.746306   -2.354600    1.288013
52
ReOIPPh3-OCH2Ph-rad-d2
Re       0.249298   -1.034222   -0.524894
O        0.541852   -0.885778   -2.204769
I       -1.554426   -2.975187    0.128558
P       -0.867875    0.971883    0.026670
C        0.093851    2.456856   -0.481221
C       -0.531302    3.600746   -1.001956
C        1.492283    2.436996   -0.341572
C        0.231561    4.709882   -1.371445
H       -1.609210    3.625970   -1.126051
C        2.247181    3.551770   -0.708164
H        1.982337    1.552468    0.053119
C        1.619956    4.687619   -1.224888
H       -0.260767    5.588733   -1.778995
H        3.327663    3.523788   -0.597829
H        2.211293    5.551017   -1.518020
C       -2.496882    1.161381   -0.798338
C       -3.568915    1.825030   -0.181709
C       -2.653382    0.659245   -2.100379
C       -4.779997    1.981840   -0.858965
H       -3.463028    2.214061    0.826335
C       -3.863612    0.824759   -2.773580
H       -1.833010    0.135282   -2.583119
C       -4.928702    1.482938   -2.154211
H       -5.606337    2.491981   -0.371397
H       -3.976135    0.429713   -3.779276
H       -5.873330    1.602389   -2.677846
C       -1.184603    1.169708    1.825760
C       -0.550812    2.170679    2.576798
C       -2.043549    0.263177    2.471910
C       -0.782763    2.270155    3.950488
H        0.122301    2.870896    2.093631
C       -2.274229    0.372094    3.842214
H       -2.524676   -0.530252    1.908116
C       -1.644570    1.374900    4.584612
H       -0.287865    3.050546    4.522154
H       -2.941111   -0.332885    4.330693
H       -1.822566    1.454094    5.653638
O        1.611433   -0.622626    0.777942
C        2.728106   -1.507550    0.978563
H        2.787149   -1.695060    2.058118
H        2.550399   -2.471888    0.479045
C        4.005087   -0.878562    0.472996
C        4.712853    0.028589    1.273478
C        4.476897   -1.153639   -0.816827
C        5.866319    0.650891    0.794306
H        4.356020    0.244423    2.278133
C        5.631166   -0.533920   -1.299244
H        3.937000   -1.857125   -1.446784
C        6.327719    0.370065   -0.494453
H        6.408984    1.347977    1.427685
H        5.986943   -0.759012   -2.301059
H        7.228996    0.849588   -0.867290
54
ReOIPPh3-OH-OBn-a-freq (D)
Re      -0.544240    0.008947   -0.948470
O       -1.008725    1.663249   -0.046606
I       -0.730426   -2.577077    0.019962
P        1.690318    0.338074    0.177814
C        2.144999    2.126436    0.165129
C        2.597228    2.810711    1.304248
C        2.027796    2.823142   -1.052860
C        2.932531    4.164736    1.224611
H        2.685827    2.288538    2.251686
C        2.367757    4.173567   -1.126758
H        1.669602    2.306957   -1.940342
C        2.820054    4.846137    0.011896
H        3.279865    4.685084    2.112887
H        2.273317    4.701031   -2.071658
H        3.078643    5.899761   -0.046075
C        1.698651   -0.136706    1.948523
C        2.746971   -0.872993    2.517213
C        0.604956    0.240633    2.747449
C        2.706375   -1.218609    3.869884
H        3.589630   -1.184037    1.908203
C        0.574242   -0.102328    4.097884
H       -0.226499    0.790056    2.313657
C        1.623874   -0.833004    4.661088
H        3.520667   -1.794425    4.300958
H       -0.277180    0.189806    4.705862
H        1.592803   -1.107361    5.711915
C        3.116500   -0.494842   -0.619993
C        4.404590    0.061168   -0.530426
C        2.932008   -1.697397   -1.320204
C        5.489831   -0.581301   -1.126190
H        4.559930    0.997500   -0.003118
C        4.023073   -2.333621   -1.914023
H        1.944408   -2.137991   -1.399097
C        5.300369   -1.779160   -1.819061
H        6.481047   -0.142419   -1.052598
H        3.868727   -3.261949   -2.456431
H        6.145804   -2.275658   -2.287499
O        0.071842   -0.017575   -2.517937
O       -2.464582   -0.172668   -1.100885
C       -3.366251    0.894114   -1.335030
H       -3.695777    0.807511   -2.383700
H       -2.875828    1.868492   -1.222902
H       -0.248691    2.234072    0.162940
C       -4.574390    0.823253   -0.418087
C       -4.869233   -0.330131    0.316441
C       -5.433833    1.925676   -0.323297
C       -6.003567   -0.377066    1.130772
H       -4.201505   -1.182289    0.245611
C       -6.569604    1.877582    0.485264
H       -5.210896    2.830794   -0.886101
C       -6.858384    0.723036    1.217362
H       -6.219436   -1.279100    1.698436
H       -7.225457    2.742599    0.548685
H       -7.740781    0.683721    1.851145
41
ReOIPPh3OH-OH (I)
Re      -1.118567   -1.249342   -0.304772
O       -2.678815   -2.270436    0.242106
O       -0.846021   -1.463097   -1.949727
I       -2.823291    0.890052    0.058180
P        0.956405    0.157794    0.033752
C        2.432914   -0.678153   -0.679816
C        3.395102    0.034624   -1.412231
C        2.598264   -2.061496   -0.488476
C        4.507053   -0.624532   -1.940722
H        3.277774    1.100736   -1.576086
C        3.714305   -2.710735   -1.015771
H        1.854989   -2.618650    0.072956
C        4.669170   -1.996238   -1.743417
H        5.243352   -0.062784   -2.509059
H        3.833383   -3.780007   -0.863312
H        5.533493   -2.507847   -2.158203
C        0.933085    1.814142   -0.749666
C        1.471232    2.942950   -0.114519
C        0.381631    1.941830   -2.035200
C        1.462391    4.181217   -0.760280
H        1.892712    2.859195    0.882252
C        0.382822    3.178908   -2.677453
H       -0.056834    1.079049   -2.528222
C        0.921117    4.300312   -2.040970
H        1.877129    5.051478   -0.258987
H       -0.049701    3.268938   -3.669826
H        0.912205    5.265435   -2.540138
C        1.343910    0.435379    1.805172
C        2.620200    0.176881    2.326079
C        0.336009    0.915533    2.658761
C        2.885357    0.400607    3.678972
H        3.406023   -0.202919    1.681589
C        0.608802    1.139981    4.007558
H       -0.659519    1.113306    2.272024
C        1.882513    0.882283    4.520830
H        3.877419    0.195382    4.071893
H       -0.178280    1.510692    4.658223
H        2.090428    1.053506    5.573553
O       -0.188288   -2.341616    0.996290
H       -2.463298   -3.211153    0.397527
H       -0.780672   -2.993130    1.419432
101
ReOIPPh3-OPPh3-OBn-Bn-add1-TS (TSL-M assoc)
Re      -0.768550   -0.174314    5.940122
O        1.337268   -1.127075    0.558577
O       -0.745249   -1.618475   -1.242391
I       -1.434614   -1.378610    2.605494
P       -2.924912    0.357044   -0.597473
C       -2.793498    1.392758   -2.116414
C       -3.408370    2.646276   -2.236139
C       -2.033205    0.895155   -3.189030
C       -3.270227    3.389612   -3.411783
H       -3.989436    3.047480   -1.411937
C       -1.905231    1.637361   -4.362313
H       -1.540934   -0.069012   -3.095066
C       -2.521811    2.886792   -4.476063
H       -3.748037    4.362540   -3.491446
H       -1.316918    1.243598   -5.187068
H       -2.414568    3.466636   -5.389055
C       -4.139699   -0.948119   -1.050113
C       -4.214604   -2.116881   -0.275377
C       -5.008731   -0.795143   -2.141937
C       -5.145695   -3.108038   -0.586642
H       -3.547892   -2.250665    0.570341
C       -5.936354   -1.791990   -2.451266
H       -4.960110    0.099205   -2.754891
C       -6.006557   -2.949704   -1.674859
H       -5.192383   -4.007943    0.020582
H       -6.601621   -1.661896   -3.300801
H       -6.726981   -3.726274   -1.918307
C       -3.785769    1.423617    0.627824
C       -5.163731    1.315186    0.868281
C       -3.035064    2.377470    1.335551
C       -5.782070    2.152588    1.799424
H       -5.754895    0.577496    0.334992
C       -3.660408    3.215065    2.258940
H       -1.966295    2.458040    1.166649
C       -5.032949    3.103486    2.494270
H       -6.849228    2.057016    1.981967
H       -3.065746    3.946021    2.799626
H       -5.516336    3.751821    3.220570
O       -0.242320    1.261990    0.053603
C        1.475024    1.997979    0.530399
H        1.863860    1.080237    0.942332
H        1.729683    2.220897   -0.495177
C        4.082494    2.528695    0.688644
H        3.967432    2.726107    1.748339
H        4.294930    1.505775    0.394523
P        2.320223   -2.113588   -0.071274
C        2.998842   -1.548308   -1.665489
C        4.347719   -1.188336   -1.811795
C        2.120696   -1.409588   -2.756795
C        4.817015   -0.707355   -3.036340
H        5.033473   -1.282758   -0.975927
C        2.598803   -0.929658   -3.975761
H        1.070360   -1.663302   -2.638214
C        3.944286   -0.579700   -4.118404
H        5.863433   -0.434673   -3.142243
H        1.917345   -0.825535   -4.815542
H        4.311049   -0.205826   -5.070599
C        3.714497   -2.318095    1.084224
C        4.665816   -3.337687    0.917747
C        3.818522   -1.444824    2.176078
C        5.717489   -3.467565    1.824088
H        4.580099   -4.037702    0.090813
C        4.872159   -1.581173    3.082003
H        3.064679   -0.677807    2.318001
C        5.822623   -2.587669    2.905219
H        6.449725   -4.259182    1.691447
H        4.945500   -0.903666    3.928000
H        6.640678   -2.693346    3.612582
C        1.632593   -3.774986   -0.332018
C        0.737525   -4.274975    0.627601
C        2.021865   -4.584663   -1.409277
C        0.239443   -5.571077    0.504157
H        0.415189   -3.645784    1.452144
C        1.519738   -5.882316   -1.524987
H        2.700352   -4.202599   -2.166091
C        0.630024   -6.375881   -0.569573
H       -0.460298   -5.948534    1.244374
H        1.819586   -6.502904   -2.364986
H        0.237400   -7.384852   -0.663528
C        4.299572    3.593077   -0.222501
C        4.195632    4.953376    0.185662
C        4.609338    3.347048   -1.590971
C        4.396033    5.991215   -0.715344
H        3.956459    5.171512    1.222965
C        4.805848    4.391760   -2.482931
H        4.689595    2.317329   -1.932591
C        4.703168    5.723169   -2.055574
H        4.314466    7.020547   -0.374289
H        5.043321    4.174190   -3.521709
H        4.860378    6.538234   -2.756555
C        1.062982    3.075681    1.410742
C        0.885449    2.852235    2.793281
C        0.769679    4.356775    0.898666
C        0.445026    3.873118    3.630183
H        1.085505    1.864173    3.200688
C        0.328136    5.376729    1.739541
H        0.895344    4.542997   -0.164177
C        0.165502    5.142361    3.108495
H        0.315608    3.680784    4.692217
H        0.111666    6.358750    1.326449
H       -0.174314    5.940122    3.763842
55
TS6-c1 (TSO-I)
Re       0.719294   -0.360952   -0.084609
I       -0.171566   -2.970746    0.074088
O        1.151524    0.289793    1.433893
P       -1.562739    0.591705    0.015188
O        1.131093    0.683269   -1.671493
H        0.431407    1.282086   -1.979889
O        2.459873   -1.169521   -0.628483
H        2.875607   -0.528484   -1.240406
C        4.063266   -1.226199    0.780051
H        4.308871   -2.232454    0.464700
H        3.346029   -1.124047    1.585039
C        4.937928   -0.146282    0.469542
C        6.049245   -0.325481   -0.396807
C        4.715844    1.149553    1.009632
C        6.897801    0.732494   -0.694888
H        6.232843   -1.309798   -0.820829
C        5.571207    2.200282    0.706774
H        3.858626    1.304004    1.659674
C        6.666247    2.000386   -0.145129
H        7.746187    0.574727   -1.355684
H        5.389583    3.183429    1.133323
H        7.332383    2.825925   -0.380067
C       -2.326757    0.626350   -1.661495
C       -2.729855    1.821500   -2.277431
C       -2.463282   -0.585799   -2.363637
C       -3.263214    1.804178   -3.569255
H       -2.632527    2.765570   -1.751182
C       -3.003274   -0.596491   -3.648782
H       -2.145268   -1.518677   -1.906171
C       -3.402494    0.597831   -4.255326
H       -3.570590    2.736646   -4.034892
H       -3.104596   -1.539280   -4.179018
H       -3.816773    0.586675   -5.259769
C       -2.805534   -0.193440    1.114119
C       -2.379060   -0.622986    2.381210
C       -4.150314   -0.348851    0.749279
C       -3.290756   -1.186126    3.272737
H       -1.334130   -0.526823    2.662618
C       -5.057836   -0.921647    1.643660
H       -4.490333   -0.029721   -0.231361
C       -4.630363   -1.337837    2.905226
H       -2.951488   -1.519447    4.249464
H       -6.097397   -1.042980    1.351272
H       -5.337122   -1.785970    3.598412
C       -1.543225    2.355655    0.556633
C       -0.414070    3.146228    0.286090
C       -2.634903    2.932864    1.224742
C       -0.385408    4.488957    0.664538
H        0.446827    2.713342   -0.214216
C       -2.599487    4.274946    1.606769
H       -3.510823    2.333940    1.453472
C       -1.476255    5.055501    1.326614
H        0.495477    5.087905    0.450489
H       -3.449388    4.707882    2.127423
H       -1.448975    6.099076    1.628263
88
TS7-c7 (TSD-E)
Re       0.588733   -0.537726   -0.293081
O        1.150185   -0.610466   -2.129876
O       -0.989481    0.296771    0.155665
I       -0.756199   -3.032178   -0.797989
P        1.711102    1.568464   -0.102472
C        2.036800    2.150288    1.616237
C        3.214639    2.821755    1.976760
C        1.063291    1.904656    2.598276
C        3.411155    3.246331    3.293053
H        3.982321    3.007794    1.231779
C        1.260448    2.334306    3.910616
H        0.152284    1.376928    2.333138
C        2.435064    3.004641    4.261193
H        4.329635    3.762386    3.560443
H        0.498947    2.138228    4.660810
H        2.590983    3.332313    5.285751
C        0.796167    2.956095   -0.896852
C        0.163590    2.705589   -2.127295
C        0.693208    4.231519   -0.321488
C       -0.555471    3.716409   -2.766287
H        0.239462    1.720095   -2.578777
C       -0.031677    5.239390   -0.963836
H        1.176808    4.439333    0.628153
C       -0.657527    4.983618   -2.184994
H       -1.043622    3.509762   -3.714734
H       -0.104304    6.223831   -0.508517
H       -1.222947    5.767520   -2.682111
C        3.367039    1.582790   -0.907520
C        3.786668    2.613776   -1.760671
C        4.231805    0.503963   -0.656999
C        5.053150    2.568802   -2.349321
H        3.126993    3.449424   -1.972612
C        5.496566    0.466899   -1.242878
H        3.911233   -0.305541   -0.009367
C        5.909560    1.497687   -2.091212
H        5.366367    3.371821   -3.011564
H        6.151716   -0.376086   -1.040860
H        6.892977    1.463473   -2.552981
O        1.861135   -1.129145    1.024431
C        2.060796   -2.446386    1.568914
H        1.244748   -3.114019    1.280034
H        2.048373   -2.328427    2.660584
P       -2.851219   -0.119206    0.253204
C       -3.964655   -1.495271    0.765923
C       -5.118980   -1.844876    0.046548
C       -3.601778   -2.255979    1.891588
C       -5.901074   -2.925479    0.459336
H       -5.408779   -1.277389   -0.831694
C       -4.392670   -3.325630    2.304797
H       -2.688330   -2.022459    2.432457
C       -5.543540   -3.664991    1.587706
H       -6.793532   -3.186204   -0.103534
H       -4.100837   -3.905882    3.175769
H       -6.152935   -4.507545    1.902839
C       -3.456766    0.434074   -1.378222
C       -4.231943    1.595457   -1.531275
C       -3.131147   -0.327349   -2.515434
C       -4.673449    1.986123   -2.796729
H       -4.490829    2.196632   -0.666085
C       -3.580382    0.066786   -3.775791
H       -2.529503   -1.225524   -2.410273
C       -4.349347    1.224113   -3.920515
H       -5.274609    2.885519   -2.900715
H       -3.323229   -0.531430   -4.645596
H       -4.694965    1.529797   -4.904540
C       -3.203943    1.223547    1.436783
C       -2.547532    2.461736    1.282544
C       -4.095295    1.061244    2.511687
C       -2.779493    3.501200    2.182497
H       -1.860868    2.613614    0.458015
C       -4.316187    2.104078    3.412841
H       -4.616406    0.120533    2.649922
C       -3.660484    3.325817    3.252180
H       -2.266103    4.448683    2.044124
H       -5.007383    1.959342    4.238810
H       -3.837774    4.137102    3.953148
C        3.393442   -3.002113    1.121696
C        4.577663   -2.610021    1.761822
C        3.473567   -3.885113    0.036477
C        5.816122   -3.083727    1.325140
H        4.524364   -1.928976    2.608544
C        4.710450   -4.363328   -0.401148
H        2.559960   -4.198355   -0.462807
C        5.884589   -3.962527    0.240619
H        6.725325   -2.774872    1.835100
H        4.756752   -5.051583   -1.241230
H        6.847139   -4.337882   -0.097571
H        0.886526   -1.462636   -2.532712
88
TSE-c1 (TSE-F )
Re       0.311768   -0.152124   -0.020572
O       -1.861178    0.358466   -0.203522
O       -0.413850   -1.539490    1.135776
I        0.296347   -0.214890   -2.788978
P        2.549375   -0.757497    0.267190
C        3.201342   -0.362426    1.956284
C        4.537589    0.002558    2.178917
C        2.328603   -0.436302    3.053956
C        4.991655    0.280734    3.470222
H        5.225182    0.077335    1.342319
C        2.785473   -0.165076    4.343950
H        1.286390   -0.698554    2.896865
C        4.117910    0.196217    4.555283
H        6.028463    0.567735    3.625299
H        2.097021   -0.224884    5.182970
H        4.471409    0.416350    5.559223
C        2.846703   -2.579596    0.113737
C        2.404959   -3.235812   -1.050335
C        3.454677   -3.337782    1.126873
C        2.579247   -4.611631   -1.196939
H        1.926348   -2.666817   -1.842579
C        3.618477   -4.718399    0.979769
H        3.806245   -2.852173    2.031341
C        3.183632   -5.357641   -0.181116
H        2.237781   -5.101484   -2.104992
H        4.090121   -5.290428    1.774641
H        3.312782   -6.430806   -0.294714
C        3.796713    0.019808   -0.845096
C        4.868804   -0.683915   -1.410958
C        3.656014    1.392379   -1.110446
C        5.789558   -0.024102   -2.229529
H        4.986117   -1.746341   -1.218895
C        4.583046    2.047672   -1.919932
H        2.820428    1.942368   -0.687074
C        5.649413    1.341108   -2.482944
H        6.614297   -0.579667   -2.668600
H        4.463216    3.109508   -2.116766
H        6.365700    1.852279   -3.121048
O        0.725226    1.412765    0.696200
C       -0.572530    3.081760    0.828053
H       -1.299086    2.698046    0.125069
H       -0.777106    2.908549    1.878463
P       -3.233253   -0.152417    0.214339
C       -3.635996    0.205739    1.956214
C       -4.717955    1.021224    2.322052
C       -2.787009   -0.309789    2.953333
C       -4.956920    1.307685    3.667786
H       -5.372095    1.436547    1.562313
C       -3.035242   -0.020247    4.294580
H       -1.934447   -0.919609    2.665342
C       -4.118828    0.786027    4.654054
H       -5.795974    1.941037    3.942356
H       -2.377841   -0.421192    5.061392
H       -4.306028    1.010891    5.700727
C       -4.480647    0.672055   -0.827953
C       -5.813902    0.233492   -0.877363
C       -4.078130    1.758490   -1.617425
C       -6.735973    0.889151   -1.692615
H       -6.130351   -0.626338   -0.292518
C       -5.005025    2.409200   -2.433942
H       -3.039385    2.071296   -1.602166
C       -6.332439    1.979254   -2.468945
H       -7.765967    0.545061   -1.728256
H       -4.686252    3.247311   -3.047208
H       -7.051449    2.485878   -3.107102
C       -3.471014   -1.936537   -0.049516
C       -2.924867   -2.505268   -1.211926
C       -4.217859   -2.733431    0.829354
C       -3.126642   -3.857252   -1.485474
H       -2.330671   -1.896712   -1.888245
C       -4.417052   -4.086997    0.548149
H       -4.630823   -2.307163    1.738788
C       -3.873099   -4.648799   -0.607770
H       -2.696595   -4.293020   -2.382935
H       -4.992947   -4.700952    1.235316
H       -4.027609   -5.702573   -0.824028
C        0.316871    4.129294    0.444198
C        0.457242    4.511304   -0.915522
C        1.130835    4.792505    1.397815
C        1.349179    5.508097   -1.292659
H       -0.143634    4.005414   -1.667682
C        2.020507    5.789334    1.014201
H        1.049190    4.508924    2.444448
C        2.135621    6.157740   -0.331949
H        1.434376    5.785053   -2.340824
H        2.630213    6.285243    1.765818
H        2.829491    6.939618   -0.628959
H        0.233407   -2.193382    1.449553
