27
N(TMS)2-
  N      -5.458851     -3.112725      1.043764
 Si      -5.457686     -2.430090     -0.475509
 Si      -4.445715     -3.188977      2.363208
  C      -2.672353     -3.844468      2.010942
  H      -2.063299     -3.920057      2.928590
  H      -2.716820     -4.842192      1.544558
  H      -2.146326     -3.177332      1.308325
  C      -4.141446     -1.512778      3.252543
  H      -5.096473     -1.084882      3.598900
  H      -3.471219     -1.611447      4.124267
  H      -3.691223     -0.787931      2.555006
  C      -5.120985     -4.343752      3.731156
  H      -5.229184     -5.371170      3.347349
  H      -4.457147     -4.371978      4.612396
  H      -6.117017     -4.004976      4.059354
  C      -4.138928     -3.131951     -1.685174
  H      -3.126183     -2.974171     -1.280238
  H      -4.276245     -4.218157     -1.812916
  H      -4.187516     -2.658891     -2.681589
  C      -7.121489     -2.680202     -1.386947
  H      -7.345459     -3.754840     -1.485268
  H      -7.944794     -2.220286     -0.816535
  H      -7.109606     -2.235286     -2.396819
  C      -5.159557     -0.530978     -0.528373
  H      -5.901644     -0.009601      0.098110
  H      -4.162157     -0.284815     -0.128447
  H      -5.225319     -0.123334     -1.552208

28
HN(TMS)2
  N       3.428316      3.922568      3.245819
 Si       2.879702      4.588702      1.720762
 Si       4.682376      2.749607      3.593028
  C       6.176474      3.083686      2.489866
  H       6.982975      2.358862      2.690926
  H       5.918052      3.000366      1.421430
  H       6.574157      4.097053      2.661343
  C       5.154870      2.937183      5.408707
  H       4.287026      2.760040      6.066802
  H       5.936222      2.211949      5.690722
  H       5.538837      3.949330      5.617590
  C       4.085783      0.984995      3.282952
  H       3.792102      0.849785      2.229100
  H       4.870930      0.244724      3.513043
  H       3.205926      0.752996      3.906112
  C       4.053232      5.926023      1.089165
  H       4.147334      6.744527      1.822267
  H       5.061439      5.515013      0.917897
  H       3.698293      6.358942      0.138366
  C       2.781849      3.217290      0.428514
  H       3.766077      2.749692      0.260835
  H       2.083646      2.425735      0.745865
  H       2.435640      3.613706     -0.540646
  C       1.173233      5.337901      2.006155
  H       0.454578      4.574246      2.346790
  H       1.209764      6.134768      2.768563
  H       0.778371      5.785318      1.078912
  H       2.925033      4.261750      4.062297

1
Cl-
 Cl      -4.520666     -2.482378      3.696729

54
Complex 1
 Ru       0.506306     -1.568638      0.057629
  N       1.730986      0.038370      0.767050
  C       1.195858      1.014327      1.527083
  C       3.066600      0.058157      0.523986
  C       1.943450      2.057565      2.057460
  C       3.873790      1.084691      1.024415
  C       3.314653      2.097895      1.798249
  H       0.128518      0.949113      1.725376
  H       1.451904      2.817982      2.665963
  H       4.942594      1.072132      0.804943
  H       3.937700      2.901382      2.197069
  C       3.650425     -1.069785     -0.274121
  H       3.869619     -1.890211      0.426124
  H       4.582451     -0.776617     -0.774270
  P       2.360149     -1.737071     -1.413754
  C       2.956802     -3.462662     -1.977159
  C       2.321922     -0.490778     -2.870442
  C       1.735147      0.843197     -2.363613
  H       2.411534      1.348186     -1.660262
  H       1.604454      1.514681     -3.226847
  H       0.764117      0.725252     -1.871346
  C       1.430411     -1.046075     -3.993813
  H       1.320791     -0.282439     -4.780524
  H       1.857706     -1.940253     -4.467228
  H       0.421387     -1.297576     -3.639359
  C       3.723283     -0.171568     -3.425728
  H       3.617755      0.609189     -4.196449
  H       4.391056      0.235500     -2.652699
  H       4.215420     -1.027517     -3.895689
  C       1.738081     -4.259589     -2.472490
  H       1.210906     -3.767002     -3.301970
  H       2.081614     -5.239228     -2.840592
  H       1.030071     -4.445206     -1.653886
  C       4.020182     -3.398650     -3.084754
  H       4.372677     -4.424810     -3.276525
  H       3.630544     -3.008514     -4.033579
  H       4.897398     -2.806097     -2.787486
  C       3.564400     -4.205622     -0.773795
  H       2.887689     -4.235049      0.088794
  H       3.777986     -5.240046     -1.087504
  H       4.519394     -3.762886     -0.454430
 Cl       1.736360     -2.770216      1.733280
  C      -1.360757     -0.348709     -0.141744
  C      -1.500081     -1.087213      1.077999
  C      -1.165750     -1.013964     -1.370616
  H      -1.670366     -0.573534      2.025213
  H      -1.112967     -0.448496     -2.300007
  C      -1.332776     -2.479181      1.057269
  C      -0.978345     -2.427405     -1.371173
  H      -1.327511     -3.038198      1.993902
  H      -0.758065     -2.943518     -2.304717
  C      -1.044333     -3.160455     -0.165785
  H      -0.855865     -4.233771     -0.157872
  H      -1.430216      0.741243     -0.130012

81
1-Adduct
 Ru       0.408582     -1.543090     -0.268533
  N       1.536628      0.089793      0.516151
  C       0.920402      1.091041      1.171901
  C       2.892379      0.062088      0.485235
  C       1.610277      2.118767      1.803183
  C       3.644498      1.073502      1.090295
  C       3.004457      2.114020      1.759036
  H      -0.165518      1.053583      1.207830
  H       1.052998      2.894377      2.329961
  H       4.733694      1.023711      1.042330
  H       3.584127      2.901192      2.246337
  C       3.563742     -1.103221     -0.183040
  H       4.546763     -0.824408     -0.585874
  P       2.426738     -1.877955     -1.425103
  C       3.127130     -3.635659     -1.718646
  C       2.700450     -0.794726     -2.986454
  C       2.360845      0.657287     -2.594423
  H       3.074801      1.073876     -1.870600
  H       2.406295      1.287873     -3.497145
  H       1.353097      0.741415     -2.165329
  C       1.767176     -1.205099     -4.140319
  H       1.832974     -0.444780     -4.935935
  H       2.037654     -2.167400     -4.585991
  H       0.719788     -1.258284     -3.824267
  C       4.155155     -0.836174     -3.482475
  H       4.270753     -0.112123     -4.306439
  H       4.875783     -0.553663     -2.700871
  H       4.439091     -1.821509     -3.874767
  C       2.760851     -4.141533     -3.123570
  H       3.297610     -3.617074     -3.924583
  H       3.035069     -5.206638     -3.190391
  H       1.679862     -4.072435     -3.318094
  C       4.656014     -3.660123     -1.539743
  H       5.018583     -4.675569     -1.770310
  H       5.183188     -2.963026     -2.204165
  H       4.948979     -3.443257     -0.502975
  C       2.495566     -4.597617     -0.698957
  H       1.405297     -4.654959     -0.815344
  H       2.912389     -5.603763     -0.869470
  H       2.687691     -4.303719      0.338790
 Cl       1.420253     -2.580080      1.660991
  C      -1.400530     -0.340815     -0.783008
  C      -1.712081     -1.004006      0.444335
  C      -1.038308     -1.081237     -1.929733
  H      -2.000808     -0.430221      1.326832
  H      -0.853596     -0.570938     -2.873834
  C      -1.597431     -2.401184      0.558471
  C      -0.870323     -2.494906     -1.806084
  H      -1.756808     -2.863268      1.616862
  H      -0.514656     -3.074162     -2.660532
  C      -1.124690     -3.139137     -0.572463
  H      -0.948246     -4.210094     -0.468179
  H      -1.449884      0.749155     -0.851363
  N      -1.921339     -3.259646      3.218724
 Si      -2.152755     -1.939373      4.240979
 Si      -1.362349     -4.829462      3.501777
  C      -2.635698     -5.953938      4.368554
  H      -2.279143     -6.993790      4.477769
  H      -2.865543     -5.567476      5.376439
  H      -3.581932     -5.971775      3.800631
  C      -0.950313     -5.693178      1.844579
  H      -0.100362     -5.181332      1.363344
  H      -0.669746     -6.749651      1.995995
  H      -1.816425     -5.670943      1.159650
  C       0.239732     -4.949149      4.531026
  H       0.093449     -4.530136      5.541492
  H       0.586460     -5.991642      4.647599
  H       1.038652     -4.369432      4.039528
  C      -2.390949     -2.358651      6.084736
  H      -3.265251     -3.017905      6.219928
  H      -1.510363     -2.892530      6.480419
  H      -2.545511     -1.456695      6.702987
  C      -0.699880     -0.689814      4.179778
  H       0.206334     -1.152325      4.605480
  H      -0.447170     -0.433454      3.137651
  H      -0.908991      0.243602      4.732927
  C      -3.706791     -0.934793      3.752714
  H      -3.680831     -0.598309      2.701015
  H      -4.606866     -1.564245      3.859140
  H      -3.838862     -0.040510      4.387225
  H       3.702467     -1.881504      0.584307

81
1-TS
 Ru       0.207778     -1.094540     -0.256611
  N       1.299563      0.743868     -0.131269
  C       0.655873      1.923016     -0.053919
  C       2.654897      0.734107     -0.055470
  C       1.314468      3.141392      0.064156
  C       3.378742      1.926283      0.053980
  C       2.709393      3.146123      0.111303
  H      -0.431403      1.880310     -0.077706
  H       0.735009      4.064124      0.121292
  H       4.468059      1.881162      0.103353
  H       3.265250      4.082194      0.200761
  C       3.342673     -0.599814     -0.054208
  H       4.385618     -0.521476     -0.389741
  P       2.302785     -1.829315     -0.973661
  C       2.951886     -3.556664     -0.471961
  C       2.699145     -1.472149     -2.817996
  C       2.100834     -0.095366     -3.172586
  H       2.641087      0.725344     -2.679615
  H       2.193783      0.058920     -4.260237
  H       1.043055     -0.016813     -2.896947
  C       2.031942     -2.544687     -3.694960
  H       2.167894     -2.284759     -4.757916
  H       2.469310     -3.541288     -3.543614
  H       0.951648     -2.612236     -3.506501
  C       4.203157     -1.400032     -3.136824
  H       4.324546     -1.055095     -4.177425
  H       4.727430     -0.674450     -2.497342
  H       4.713308     -2.364372     -3.053536
  C       1.830855     -4.571962     -0.758597
  H       1.528143     -4.587190     -1.815247
  H       2.187039     -5.582776     -0.501118
  H       0.947913     -4.360277     -0.142476
  C       4.238416     -3.989765     -1.189360
  H       4.571581     -4.946906     -0.754470
  H       4.093515     -4.157598     -2.265086
  H       5.056371     -3.267153     -1.051338
  C       3.221212     -3.560489      1.044055
  H       2.374124     -3.162799      1.619193
  H       3.404777     -4.601078      1.359375
  H       4.120253     -2.980190      1.302401
 Cl       0.897061     -1.234361      2.082291
  C      -1.607310     -0.226248     -1.235209
  C      -1.970309     -0.415352      0.123325
  C      -1.134712     -1.304675     -2.023855
  H      -2.306877      0.431449      0.722131
  H      -0.901863     -1.166721     -3.079471
  C      -2.010508     -1.725175      0.689363
  C      -0.968725     -2.574716     -1.391460
  H      -2.056227     -1.806272      1.768842
  H      -0.542575     -3.406001     -1.952370
  C      -1.299151     -2.746570     -0.033725
  H      -1.121229     -3.704886      0.451861
  H      -1.661802      0.769322     -1.682214
  N      -4.220566     -2.633131      0.747316
 Si      -5.177413     -2.211950     -0.587235
 Si      -4.346160     -3.252845      2.323713
  C      -2.895335     -4.422331      2.728041
  H      -3.036355     -4.895668      3.715099
  H      -2.829843     -5.226407      1.974920
  H      -1.921314     -3.904112      2.756652
  C      -4.309168     -1.887015      3.651529
  H      -5.153552     -1.191478      3.506715
  H      -4.377148     -2.298815      4.673549
  H      -3.381133     -1.291236      3.597857
  C      -5.929128     -4.261659      2.614787
  H      -6.001512     -5.095770      1.897390
  H      -5.940425     -4.685839      3.633910
  H      -6.831801     -3.641334      2.495674
  C      -4.445650     -2.823222     -2.235900
  H      -3.517156     -2.292108     -2.495934
  H      -4.210885     -3.899531     -2.177292
  H      -5.158647     -2.672442     -3.064963
  C      -6.925189     -2.956032     -0.488405
  H      -6.887672     -4.053574     -0.395195
  H      -7.477257     -2.566904      0.382696
  H      -7.505598     -2.709453     -1.394759
  C      -5.423041     -0.331583     -0.786736
  H      -5.862995      0.095752      0.130383
  H      -4.469215      0.189508     -0.970513
  H      -6.097373     -0.098483     -1.629380
  H       3.330554     -0.961128      0.986158

81
Int1
 Ru       0.038362     -1.156337     -0.372699
  N       1.123148      0.679342     -0.118877
  C       0.484229      1.859832     -0.033561
  C       2.472200      0.658028      0.037007
  C       1.141250      3.069649      0.161948
  C       3.195668      1.840536      0.226518
  C       2.531588      3.063740      0.285072
  H      -0.600578      1.823357     -0.119083
  H       0.564453      3.994376      0.217530
  H       4.280194      1.785403      0.336769
  H       3.087031      3.992456      0.434804
  C       3.150228     -0.681312      0.041382
  H       4.215640     -0.598497     -0.215246
  P       2.164095     -1.882947     -0.976913
  C       2.803365     -3.616740     -0.481604
  C       2.694667     -1.478104     -2.780857
  C       2.113276     -0.093882     -3.131439
  H       2.616096      0.712659     -2.578678
  H       2.271062      0.096379     -4.206351
  H       1.040210     -0.035426     -2.913233
  C       2.081017     -2.520273     -3.729537
  H       2.279790     -2.229436     -4.774976
  H       2.506495     -3.522910     -3.582375
  H       0.990848     -2.586745     -3.604553
  C       4.214533     -1.398435     -3.003713
  H       4.402410     -1.020414     -4.023276
  H       4.697839     -0.695012     -2.309184
  H       4.719057     -2.365958     -2.919322
  C       1.726461     -4.633586     -0.902975
  H       1.531557     -4.625455     -1.984737
  H       2.061177     -5.649041     -0.632801
  H       0.783331     -4.436901     -0.378121
  C       4.157123     -4.017129     -1.084087
  H       4.465717     -4.980231     -0.642977
  H       4.114004     -4.159761     -2.172456
  H       4.946909     -3.285567     -0.856577
  C       2.924623     -3.663994      1.052769
  H       2.025890     -3.277629      1.554154
  H       3.080204     -4.712401      1.358772
  H       3.792642     -3.089368      1.410827
 Cl       0.529855     -1.371756      2.039058
  C      -1.790114     -0.255582     -1.268643
  C      -2.129582     -0.553837      0.061034
  C      -1.252448     -1.251985     -2.137983
  H      -2.422117      0.266186      0.722574
  H      -1.014180     -1.031573     -3.179183
  C      -2.382796     -1.964386      0.547540
  C      -1.093355     -2.567648     -1.592275
  H      -1.972600     -1.966730      1.565411
  H      -0.610518     -3.339266     -2.194841
  C      -1.417285     -2.818105     -0.248244
  H      -1.162802     -3.794984      0.168318
  H      -1.821231      0.778217     -1.626633
  N      -3.789376     -2.453405      0.660441
 Si      -4.956345     -2.180075     -0.629143
 Si      -4.019438     -3.064557      2.308919
  C      -2.641270     -4.296755      2.710492
  H      -2.796287     -4.715740      3.719240
  H      -2.642021     -5.134492      1.993230
  H      -1.644046     -3.828963      2.695335
  C      -3.911948     -1.620320      3.524837
  H      -4.702357     -0.879351      3.317777
  H      -4.033073     -1.967898      4.564855
  H      -2.938556     -1.108110      3.456758
  C      -5.651369     -3.955179      2.617316
  H      -5.806164     -4.808124      1.939867
  H      -5.610892     -4.349084      3.647443
  H      -6.528503     -3.295675      2.549986
  C      -4.333914     -2.783826     -2.308533
  H      -3.556829     -2.134993     -2.733046
  H      -3.922512     -3.803575     -2.235914
  H      -5.180090     -2.806040     -3.016301
  C      -6.572945     -3.107235     -0.328470
  H      -6.430081     -4.193148     -0.221974
  H      -7.128406     -2.744482      0.547927
  H      -7.209150     -2.939089     -1.214321
  C      -5.423140     -0.350476     -0.780459
  H      -5.765847      0.040431      0.192283
  H      -4.576276      0.268338     -1.111235
  H      -6.243948     -0.220035     -1.506691
  H       3.062870     -1.072351      1.067625

108
Int1-TS
 Ru       0.542205     -1.212236     -0.179583
  N       1.797728      0.441852      0.353005
  C       1.288846      1.464262      1.066680
  C       3.142671      0.394049      0.123145
  C       2.052038      2.515833      1.550717
  C       3.972328      1.435504      0.600189
  C       3.432890      2.497112      1.304600
  H       0.218135      1.417148      1.263983
  H       1.577427      3.316132      2.121258
  H       5.046174      1.348469      0.434808
  H       4.078992      3.293380      1.684258
  C       3.737757     -0.762038     -0.546591
  H       4.530332     -0.447342     -1.235597
  P       2.479538     -1.795606     -1.362316
  C       3.149129     -3.585629     -1.358961
  C       2.540775     -1.124892     -3.181171
  C       2.331359      0.398199     -3.077183
  H       3.182307      0.900171     -2.596793
  H       2.221119      0.820835     -4.091451
  H       1.427533      0.635763     -2.497732
  C       1.415311     -1.684614     -4.067065
  H       1.508289     -1.254811     -5.080795
  H       1.448458     -2.775788     -4.170737
  H       0.427791     -1.405516     -3.685759
  C       3.886636     -1.384580     -3.873692
  H       3.916012     -0.829972     -4.829002
  H       4.740705     -1.043815     -3.271613
  H       4.033992     -2.447607     -4.110280
  C       2.455832     -4.430796     -2.437496
  H       2.777393     -4.169822     -3.456007
  H       2.708448     -5.493340     -2.276861
  H       1.359295     -4.340683     -2.380641
  C       4.675828     -3.657746     -1.513759
  H       4.987046     -4.716159     -1.455355
  H       5.038646     -3.263520     -2.470986
  H       5.173137     -3.122549     -0.693504
  C       2.798215     -4.175503      0.013507
  H       1.714856     -4.199688      0.186227
  H       3.197103     -5.203815      0.071852
  H       3.238565     -3.588287      0.825403
 Cl       1.338103     -2.013242      2.006576
  C      -1.312154     -0.042062     -0.455599
  C      -1.479804     -0.697260      0.776821
  C      -1.022539     -0.771408     -1.648490
  H      -1.583504     -0.091113      1.680580
  H      -0.934625     -0.267506     -2.611346
  C      -1.776277     -2.174086      0.885049
  C      -0.861923     -2.190617     -1.510326
  H      -1.287991     -2.487982      1.813635
  H      -0.536271     -2.779150     -2.369724
  C      -0.978030     -2.794823     -0.241891
  H      -0.713717     -3.852514     -0.161383
  H      -1.295650      1.051670     -0.498370
  N      -3.216901     -2.602869      1.000537
 Si      -4.493967     -1.743934      0.153829
 Si      -3.436452     -4.193684      1.736160
  C      -3.897269     -5.488421      0.429896
  H      -4.024289     -6.487412      0.881782
  H      -4.831976     -5.234745     -0.095600
  H      -3.098392     -5.553822     -0.327295
  C      -1.841763     -4.762905      2.569620
  H      -1.556920     -4.105162      3.406380
  H      -2.007593     -5.774963      2.977850
  H      -0.976101     -4.807485      1.892518
  C      -4.757813     -4.208349      3.096210
  H      -5.787690     -4.187534      2.712743
  H      -4.643370     -5.125651      3.699407
  H      -4.624210     -3.344847      3.768806
  C      -6.184685     -2.488534      0.588104
  H      -6.269067     -3.565239      0.377139
  H      -6.448151     -2.322474      1.643858
  H      -6.939438     -1.971380     -0.029077
  C      -4.638533      0.076277      0.658378
  H      -4.561108      0.177256      1.753336
  H      -3.860177      0.705539      0.206336
  H      -5.622792      0.467824      0.346526
  C      -4.349426     -1.853666     -1.728656
  H      -3.473160     -1.306940     -2.103367
  H      -4.246900     -2.905581     -2.042856
  H      -5.251011     -1.435421     -2.209243
  H       4.557421     -1.261795      0.330428
 Si       5.412272     -1.706389      2.862092
  N       5.729946     -1.455507      1.192060
 Si       7.252451     -1.316315      0.445802
  C       6.988337     -1.656170      3.949336
  C       4.265651     -0.382830      3.587497
  C       4.624124     -3.394933      3.232789
  C       8.243542     -2.948190      0.431191
  C       7.120935     -0.792427     -1.386050
  C       8.422179     -0.000923      1.191676
  H       9.223082     -2.850105     -0.070470
  H       8.422890     -3.297862      1.461969
  H       7.669646     -3.736134     -0.085651
  H       6.653104      0.200488     -1.497786
  H       8.132403     -0.732341     -1.824082
  H       6.540755     -1.511321     -1.983090
  H       8.776539     -0.285559      2.194560
  H       9.308873      0.148298      0.549543
  H       7.903054      0.968915      1.285136
  H       7.753833     -2.374808      3.610047
  H       7.446784     -0.653742      3.955371
  H       6.729456     -1.911994      4.992148
  H       4.706154      0.622123      3.476567
  H       3.290455     -0.399543      3.076321
  H       4.084139     -0.565227      4.661805
  H       3.581102     -3.415297      2.881477
  H       5.180293     -4.208224      2.735874
  H       4.615998     -3.594986      4.319053

80
Int2-Cl
 Ru       0.459667     -1.242513     -0.286267
  N       1.624687      0.432820      0.349977
  C       1.070989      1.414750      1.077318
  C       3.010871      0.377565      0.206920
  C       1.777316      2.440377      1.686286
  C       3.786794      1.416331      0.834433
  C       3.185519      2.423198      1.550086
  H      -0.014140      1.362523      1.184291
  H       1.254651      3.208426      2.258505
  H       4.873503      1.375729      0.725868
  H       3.796734      3.202219      2.018582
  C       3.589975     -0.647296     -0.540671
  H       4.668272     -0.631556     -0.711483
  P       2.478694     -1.721866     -1.392935
  C       3.246120     -3.484679     -1.344604
  C       2.581706     -1.098286     -3.242593
  C       2.279570      0.408912     -3.160720
  H       3.061899      0.940339     -2.601591
  H       2.223846      0.831770     -4.180491
  H       1.325695      0.594160     -2.646396
  C       1.547494     -1.734969     -4.182812
  H       1.660355     -1.305777     -5.196211
  H       1.656276     -2.822705     -4.276253
  H       0.524011     -1.521165     -3.854714
  C       3.985068     -1.271312     -3.839461
  H       4.055991     -0.712093     -4.791165
  H       4.759012     -0.874999     -3.164305
  H       4.220024     -2.322328     -4.062863
  C       2.698263     -4.375587     -2.468059
  H       3.069126     -4.087161     -3.461931
  H       3.011132     -5.420598     -2.291458
  H       1.596952     -4.361399     -2.488679
  C       4.781737     -3.453439     -1.391716
  H       5.171320     -4.483439     -1.291465
  H       5.179930     -3.038628     -2.326977
  H       5.179364     -2.861958     -0.554520
  C       2.830688     -4.104142     -0.002703
  H       1.741060     -4.214833      0.072076
  H       3.300324     -5.100750      0.096295
  H       3.128914     -3.476185      0.846226
 Cl       1.159750     -2.077191      1.940227
  C      -1.396945     -0.123920     -0.653989
  C      -1.607605     -0.790092      0.569240
  C      -1.035004     -0.843789     -1.832067
  H      -1.760728     -0.189753      1.469556
  H      -0.907610     -0.337424     -2.789585
  C      -1.861749     -2.275080      0.664302
  C      -0.846620     -2.260447     -1.686983
  H      -1.390768     -2.563860      1.610880
  H      -0.461430     -2.837397     -2.529913
  C      -1.006524     -2.874548     -0.428342
  H      -0.719053     -3.924286     -0.335855
  H      -1.403845      0.970062     -0.691152
  N      -3.291073     -2.770097      0.732828
 Si      -4.579517     -1.884303     -0.057485
 Si      -3.491730     -4.126210      1.839916
  C      -4.727320     -5.435086      1.235069
  H      -4.532867     -6.373486      1.782893
  H      -5.779399     -5.164204      1.400591
  H      -4.588606     -5.640011      0.160620
  C      -1.867190     -5.067713      2.064544
  H      -1.013826     -4.437354      2.359516
  H      -2.012816     -5.840366      2.839490
  H      -1.589683     -5.582742      1.130085
  C      -4.066588     -3.507263      3.536284
  H      -5.035838     -2.986374      3.459142
  H      -4.178220     -4.331721      4.261737
  H      -3.333491     -2.790792      3.942875
  C      -6.257058     -2.706598      0.278478
  H      -6.356815     -3.686198     -0.211524
  H      -6.467165     -2.834082      1.352487
  H      -7.038091     -2.045064     -0.134499
  C      -4.785869     -0.113331      0.590475
  H      -4.772626     -0.105397      1.693127
  H      -3.986861      0.554718      0.241537
  H      -5.753970      0.299617      0.255840
  C      -4.393767     -1.832467     -1.936082
  H      -3.500635     -1.269889     -2.241113
  H      -4.297336     -2.855357     -2.336423
  H      -5.279065     -1.360632     -2.397193

79
Int2
 Ru       0.325851     -0.815842     -0.730510
  N       1.613862      0.334074      0.423945
  C       1.130484      1.216717      1.347618
  C       3.009792      0.222863      0.252898
  C       1.910264      2.019030      2.139875
  C       3.854826      1.061421      1.073991
  C       3.325640      1.927133      1.987652
  H       0.043979      1.253024      1.422763
  H       1.451091      2.702736      2.854442
  H       4.934821      0.974660      0.939202
  H       3.984764      2.549966      2.599276
  C       3.534288     -0.669265     -0.666750
  H       4.616098     -0.746528     -0.782160
  P       2.370460     -1.626160     -1.601196
  C       2.813319     -3.445035     -1.236338
  C       2.638072     -1.150700     -3.429857
  C       2.447185      0.377653     -3.469114
  H       3.197464      0.891405     -2.851759
  H       2.544368      0.731295     -4.509620
  H       1.450266      0.661547     -3.097075
  C       1.590818     -1.797712     -4.346807
  H       1.749603     -1.449745     -5.382073
  H       1.654049     -2.894078     -4.356988
  H       0.571926     -1.513076     -4.053192
  C       4.049331     -1.491578     -3.927020
  H       4.221346     -1.003262     -4.901976
  H       4.825948     -1.133583     -3.234736
  H       4.185384     -2.571694     -4.076728
  C       1.967059     -4.415760     -2.070262
  H       2.253074     -4.403903     -3.131794
  H       2.117647     -5.445599     -1.703430
  H       0.893223     -4.191298     -2.000786
  C       4.306310     -3.747609     -1.436117
  H       4.524009     -4.759609     -1.052920
  H       4.605082     -3.725798     -2.491646
  H       4.938491     -3.040592     -0.879397
  C       2.485304     -3.624157      0.259373
  H       1.423950     -3.435692      0.469841
  H       2.724581     -4.656213      0.567512
  H       3.077019     -2.932071      0.876414
  C      -1.652205      0.131287     -0.957124
  C      -1.684690     -0.410328      0.330038
  C      -1.334835     -0.700166     -2.090334
  H      -1.846996      0.268511      1.171201
  H      -1.304997     -0.279923     -3.097411
  C      -1.774435     -1.895872      0.605461
  C      -1.061206     -2.070925     -1.860685
  H      -1.182502     -2.046390      1.519558
  H      -0.755311     -2.707382     -2.691928
  C      -0.956850     -2.511847     -0.512800
  H      -0.581818     -3.526406     -0.353004
  H      -1.755600      1.209626     -1.103654
  N      -3.118841     -2.479083      0.870832
 Si      -4.573430     -1.828118      0.102025
 Si      -3.092736     -4.032326      1.731293
  C      -3.405484     -5.464741      0.538059
  H      -3.388625     -6.435036      1.062795
  H      -4.379768     -5.372839      0.032430
  H      -2.627874     -5.486488     -0.243383
  C      -1.391230     -4.299225      2.513925
  H      -1.154707     -3.525373      3.262584
  H      -1.408436     -5.269437      3.038706
  H      -0.564436     -4.334252      1.788336
  C      -4.326347     -4.112516      3.160433
  H      -4.319529     -3.172547      3.736205
  H      -5.358064     -4.310312      2.839567
  H      -4.028081     -4.926791      3.842516
  C      -6.095266     -2.791184      0.677251
  H      -6.035495     -3.874810      0.496106
  H      -6.314097     -2.628784      1.742860
  H      -6.954900     -2.410056      0.100544
  C      -4.898267     -0.030605      0.593427
  H      -4.760184      0.102462      1.679078
  H      -4.243788      0.684620      0.076052
  H      -5.942325      0.232383      0.351227
  C      -4.545395     -1.972015     -1.781101
  H      -3.814350     -1.297685     -2.246293
  H      -4.296486     -3.000958     -2.088865
  H      -5.541898     -1.726536     -2.186394

79
Int2-TS
 Ru       0.133140     -1.234004     -0.640737
  N       0.992288      0.354491      0.432260
  C       0.225567      1.297426      1.025762
  C       2.372899      0.352458      0.652976
  C       0.704797      2.280007      1.867320
  C       2.910178      1.363674      1.527210
  C       2.101003      2.298772      2.119563
  H      -0.840435      1.245386      0.797184
  H       0.024994      3.010339      2.307221
  H       3.987374      1.359416      1.706017
  H       2.531464      3.056429      2.780801
  C       3.162204     -0.610869      0.032858
  H       4.245264     -0.581778      0.159356
  P       2.336007     -1.737070     -1.045972
  C       2.904720     -3.487547     -0.510236
  C       2.957875     -1.355129     -2.826044
  C       2.738025      0.158782     -2.995547
  H       3.367526      0.735840     -2.303761
  H       2.986823      0.453424     -4.029846
  H       1.689517      0.430317     -2.796845
  C       2.132882     -2.080546     -3.898626
  H       2.519692     -1.818007     -4.898925
  H       2.173529     -3.174344     -3.807869
  H       1.080997     -1.767412     -3.861940
  C       4.448455     -1.664263     -3.016854
  H       4.796089     -1.230228     -3.970864
  H       5.060921     -1.228055     -2.213005
  H       4.646808     -2.744886     -3.061530
  C       2.480870     -4.559261     -1.522873
  H       3.063798     -4.502692     -2.453516
  H       2.644408     -5.563957     -1.095494
  H       1.413934     -4.477897     -1.782042
  C       4.420310     -3.565102     -0.262581
  H       4.672449     -4.559052      0.146761
  H       5.010417     -3.427371     -1.176234
  H       4.739177     -2.812346      0.472799
  C       2.205372     -3.753109      0.836022
  H       1.116221     -3.841430      0.726280
  H       2.582900     -4.695993      1.267499
  H       2.411011     -2.940054      1.548858
  C      -1.929973     -0.390862     -1.284222
  C      -2.090140     -0.993715     -0.025850
  C      -1.321456     -1.085507     -2.364932
  H      -2.502214     -0.403762      0.795901
  H      -1.230710     -0.623997     -3.349536
  C      -1.638231     -2.361861      0.306379
  C      -0.937227     -2.441530     -2.146802
  H      -0.489438     -2.089087      0.851531
  H      -0.485666     -3.019348     -2.953428
  C      -1.059808     -3.044276     -0.875805
  H      -0.691723     -4.061221     -0.734702
  H      -2.237604      0.649220     -1.413184
  N      -2.319126     -3.115644      1.334427
 Si      -1.993600     -2.788852      3.055225
 Si      -3.526215     -4.300907      0.778595
  C      -2.733407     -5.999855      0.567793
  H      -3.483449     -6.752144      0.270306
  H      -1.947641     -5.987597     -0.204280
  H      -2.272043     -6.334273      1.510918
  C      -4.937968     -4.445998      2.020939
  H      -5.482900     -3.493583      2.115198
  H      -5.648432     -5.203865      1.649679
  H      -4.618179     -4.759998      3.025229
  C      -4.272744     -3.722339     -0.851368
  H      -3.556497     -3.756323     -1.684583
  H      -5.128289     -4.368268     -1.111070
  H      -4.640665     -2.687042     -0.766991
  C      -1.748245     -4.432290      3.948340
  H      -2.628234     -5.091405      3.900861
  H      -0.895185     -4.975455      3.509541
  H      -1.524932     -4.254558      5.013622
  C      -0.424465     -1.771048      3.266248
  H       0.471052     -2.272458      2.869995
  H      -0.474936     -0.769915      2.812130
  H      -0.273826     -1.630612      4.350680
  C      -3.411899     -1.825441      3.844360
  H      -3.597323     -0.887942      3.293796
  H      -4.351823     -2.396097      3.862186
  H      -3.159750     -1.558089      4.884536

79
Complex 4
 Ru       0.253590     -0.993814      0.032769
  N       1.162453      0.704959      0.888093
  C       0.521637      1.434206      1.827686
  C       2.464448      1.045920      0.526528
  C       1.054754      2.540011      2.458357
  C       3.056470      2.194686      1.162236
  C       2.370854      2.924233      2.099629
  H      -0.480611      1.091714      2.086107
  H       0.473066      3.081344      3.205040
  H       4.074219      2.465447      0.873825
  H       2.840615      3.792715      2.570425
  C       3.139160      0.280592     -0.421773
  H       4.160991      0.544467     -0.696984
  P       2.298255     -1.118090     -1.074666
  C       3.323141     -2.690195     -0.621533
  C       2.320573     -0.895133     -2.985363
  C       1.316140      0.233291     -3.280535
  H       1.534026      1.121669     -2.668691
  H       1.386525      0.517840     -4.344351
  H       0.283101     -0.066817     -3.075900
  C       1.903238     -2.169642     -3.732327
  H       1.750564     -1.943018     -4.801953
  H       2.666517     -2.958272     -3.672647
  H       0.962477     -2.586495     -3.343993
  C       3.691581     -0.411217     -3.490809
  H       3.617052     -0.184733     -4.568706
  H       3.992567      0.513522     -2.978058
  H       4.488196     -1.152927     -3.366363
  C       2.444690     -3.944997     -0.742194
  H       2.051967     -4.091959     -1.758886
  H       3.034614     -4.841337     -0.482797
  H       1.593779     -3.886819     -0.050752
  C       4.595094     -2.851844     -1.467276
  H       5.187268     -3.694448     -1.070194
  H       4.381107     -3.075583     -2.520618
  H       5.231960     -1.955452     -1.422465
  C       3.764196     -2.539715      0.844682
  H       2.904823     -2.405212      1.516680
  H       4.302400     -3.451990      1.155102
  H       4.427916     -1.674151      0.978198
  C      -1.871655     -0.140693      0.103767
  C      -1.770477     -1.130391      1.124980
  C      -1.643383     -0.437328     -1.254016
  H      -2.030535     -0.874995      2.150275
  H      -1.763988      0.321179     -2.026288
  C      -1.367326     -2.464143      0.814949
  C      -1.119011     -1.724827     -1.548244
  H      -0.848034     -1.977382     -2.573361
  C      -0.997489     -2.728561     -0.545087
  H      -0.614433     -3.706625     -0.820762
  H      -2.157429      0.874393      0.389281
  N      -1.331882     -3.479713      1.780406
 Si      -0.697933     -3.236568      3.450190
 Si      -1.896926     -5.102744      1.259256
  C      -0.500304     -6.144309      0.534045
  H      -0.865742     -7.162697      0.318195
  H      -0.094265     -5.731405     -0.401641
  H       0.335505     -6.229525      1.245869
  C      -2.619222     -6.050113      2.719889
  H      -3.503919     -5.541010      3.131718
  H      -2.944560     -7.034571      2.343096
  H      -1.909113     -6.229904      3.538931
  C      -3.301218     -4.900887      0.019259
  H      -2.980229     -4.520697     -0.960555
  H      -3.782120     -5.880845     -0.138812
  H      -4.063826     -4.210918      0.416269
  C       0.162494     -1.593511      3.744058
  H       0.909798     -1.355101      2.976627
  H      -0.529389     -0.741937      3.814136
  H       0.671318     -1.681091      4.719658
  C      -2.097092     -3.330107      4.713786
  H      -2.895082     -2.616095      4.449123
  H      -2.552406     -4.324948      4.807552
  H      -1.709276     -3.041645      5.705525
  C       0.589809     -4.584377      3.742588
  H       0.200492     -5.607510      3.639248
  H       1.417282     -4.460268      3.024482
  H       1.006960     -4.487361      4.758592
  H       1.230578     -1.724342      1.021697

81
1-TS'  
 Ru       1.170693     -0.780435     -0.441467
  N       2.414243      0.939878     -0.311472
  C       2.075994      1.921447      0.557356
  C       3.602811      1.027367     -0.981012
  C       2.849048      3.045156      0.778631
  C       4.435300      2.158804     -0.787398
  C       4.064397      3.164097      0.081802
  H       1.145545      1.780749      1.102544
  H       2.516541      3.799206      1.493141
  H       5.395194      2.168438     -1.304098
  H       4.718657      4.024181      0.243173
  C       4.061099     -0.055534     -1.831657
  H       5.261644     -0.390574     -1.325403
  H       4.521235      0.318195     -2.752286
  P       2.765065     -1.265930     -2.159391
  C       3.491516     -3.035932     -2.169687
  C       2.156034     -0.760701     -3.922287
  C       1.626470      0.683335     -3.791849
  H       2.451962      1.392386     -3.637281
  H       1.115499      0.966941     -4.727154
  H       0.928143      0.815276     -2.958939
  C       1.060367     -1.699205     -4.448940
  H       0.747490     -1.366877     -5.453362
  H       1.418053     -2.734131     -4.546740
  H       0.164084     -1.709846     -3.819676
  C       3.281238     -0.707652     -4.974808
  H       2.896591     -0.169965     -5.857800
  H       4.164590     -0.159619     -4.626149
  H       3.604323     -1.696836     -5.312702
  C       2.353510     -4.024079     -1.864138
  H       1.540187     -3.975699     -2.605376
  H       2.754915     -5.050545     -1.882401
  H       1.940154     -3.840460     -0.863790
  C       4.150011     -3.406654     -3.506876
  H       4.615881     -4.399048     -3.391604
  H       3.435651     -3.478137     -4.337924
  H       4.950007     -2.705949     -3.779574
  C       4.566086     -3.144875     -1.073478
  H       4.154975     -2.941045     -0.080262
  H       4.959061     -4.175816     -1.087484
  H       5.405043     -2.455228     -1.232547
 Cl       2.669572     -1.600123      1.225126
  C      -0.730873      0.365452     -0.608561
  C      -0.655890     -0.039023      0.765826
  C      -0.739193     -0.599789     -1.639131
  H      -0.683730      0.701909      1.565403
  H      -0.864091     -0.292111     -2.675387
  C      -0.442875     -1.387719      1.070178
  C      -0.504326     -1.969676     -1.312279
  H      -0.252914     -1.685990      2.101683
  H      -0.429235     -2.715741     -2.102170
  C      -0.336091     -2.364721      0.030537
  H      -0.101841     -3.399365      0.277536
  H      -0.818260      1.424678     -0.859714
  N       6.687171     -0.345266     -1.013282
 Si       7.193525     -0.025399      0.600909
 Si       7.746020     -0.707857     -2.311330
  C       8.242350     -2.543494     -2.392132
  H       8.912927     -2.753969     -3.243518
  H       8.760724     -2.844908     -1.467072
  H       7.353233     -3.188153     -2.493302
  C       6.939552     -0.324499     -3.993023
  H       6.570598      0.714002     -4.046661
  H       7.670411     -0.463493     -4.807365
  H       6.094397     -0.998595     -4.198732
  C       9.366586      0.285740     -2.282423
  H       9.947303      0.091491     -1.366076
  H      10.003384      0.020114     -3.143865
  H       9.167577      1.369543     -2.326131
  C       5.770036     -0.120706      1.837414
  H       4.954384      0.577703      1.595779
  H       5.328542     -1.127315      1.871670
  H       6.139164      0.128193      2.847529
  C       8.514936     -1.256035      1.204501
  H       8.127511     -2.287897      1.158947
  H       9.427742     -1.216716      0.587068
  H       8.809684     -1.049248      2.247974
  C       7.950291      1.713824      0.794117
  H       8.830464      1.844147      0.144637
  H       7.217649      2.493118      0.523117
  H       8.266111      1.900598      1.835533

53
Complex 2
 Ru       0.490162     -1.503996     -0.020366
  N       1.701141     -0.035573      0.890833
  C       1.209494      0.703744      1.910418
  C       3.057109      0.033360      0.582766
  C       1.961159      1.563828      2.681392
  C       3.879551      0.904489      1.382354
  C       3.348081      1.652194      2.399634
  H       0.147687      0.581151      2.118488
  H       1.493164      2.131901      3.485663
  H       4.944876      0.947681      1.147897
  H       3.991421      2.307931      2.993179
  C       3.568226     -0.706827     -0.476927
  H       4.624760     -0.629344     -0.733238
  P       2.412040     -1.604290     -1.437976
  C       3.079663     -3.374186     -1.811222
  C       2.260271     -0.590396     -3.077973
  C       1.784176      0.812225     -2.650672
  H       2.554498      1.314014     -2.048841
  H       1.594849      1.421136     -3.551079
  H       0.870635      0.789701     -2.046152
  C       1.278786     -1.203761     -4.085934
  H       1.282187     -0.609817     -5.016422
  H       1.542418     -2.236016     -4.357597
  H       0.247284     -1.208631     -3.713962
  C       3.633902     -0.391664     -3.748023
  H       3.562558      0.447039     -4.461667
  H       4.404764     -0.125842     -3.009378
  H       3.970816     -1.267562     -4.311425
  C       1.890626     -4.348841     -1.818053
  H       1.143502     -4.080697     -2.582302
  H       2.251377     -5.364878     -2.051933
  H       1.405193     -4.372637     -0.833941
  C       3.842291     -3.508246     -3.137754
  H       4.196105     -4.549820     -3.222268
  H       3.222309     -3.305134     -4.021240
  H       4.729716     -2.862183     -3.172661
  C       4.053013     -3.756013     -0.681550
  H       3.592641     -3.649695      0.306746
  H       4.356396     -4.808407     -0.822891
  H       4.959411     -3.134531     -0.708260
 Cl       1.606935     -2.939528      1.551907
  C      -1.283719     -0.190692     -0.200907
  C      -1.535263     -0.996946      0.960109
  C      -1.083397     -0.794301     -1.462086
  H      -1.716448     -0.533208      1.930039
  H      -0.954411     -0.178072     -2.349492
  C      -1.429788     -2.388571      0.859255
  C      -0.968380     -2.215930     -1.544634
  H      -1.483066     -3.000520      1.760390
  H      -0.731012     -2.687984     -2.497190
  C      -1.120306     -3.013074     -0.391133
  H      -0.972661     -4.090946     -0.441269
  H      -1.275101      0.897833     -0.115590

80
2-TS
 Ru       0.512849     -1.226227     -0.251600
  N       1.680382      0.432491      0.397815
  C       1.124696      1.415716      1.125419
  C       3.066550      0.365715      0.270243
  C       1.834078      2.426133      1.751978
  C       3.844516      1.387626      0.920804
  C       3.244313      2.393427      1.637480
  H       0.038271      1.376377      1.216896
  H       1.311929      3.195293      2.322569
  H       4.931796      1.335253      0.826807
  H       3.856655      3.160425      2.123105
  C       3.644046     -0.652640     -0.486470
  H       4.723888     -0.651072     -0.642929
  P       2.529403     -1.686024     -1.376999
  C       3.257439     -3.463111     -1.383445
  C       2.632948     -1.001848     -3.202585
  C       2.338968      0.504060     -3.073730
  H       3.114993      1.010487     -2.484006
  H       2.306147      0.960154     -4.079427
  H       1.377252      0.683511     -2.572860
  C       1.608899     -1.601225     -4.178389
  H       1.738102     -1.134485     -5.172341
  H       1.715909     -2.684172     -4.312385
  H       0.580328     -1.396545     -3.860788
  C       4.044437     -1.161192     -3.786397
  H       4.128775     -0.568726     -4.715890
  H       4.810543     -0.791890     -3.087712
  H       4.279041     -2.204231     -4.044351
  C       2.713111     -4.302697     -2.547462
  H       3.096363     -3.978161     -3.524690
  H       3.017295     -5.355265     -2.408335
  H       1.612404     -4.281773     -2.578362
  C       4.794043     -3.441886     -1.417745
  H       5.171569     -4.479307     -1.367182
  H       5.201865     -2.984247     -2.328896
  H       5.191223     -2.897481     -0.549325
  C       2.824671     -4.135574     -0.072729
  H       1.733527     -4.244490     -0.015965
  H       3.284682     -5.139028     -0.016537
  H       3.121067     -3.549312      0.805769
 Cl       1.279108     -2.092236      1.912658
  C      -1.331587     -0.071018     -0.650629
  C      -1.577566     -0.749563      0.568620
  C      -0.974668     -0.781072     -1.828477
  H      -1.788611     -0.177817      1.472894
  H      -0.827746     -0.258174     -2.773289
  C      -1.651771     -2.189675      0.623232
  C      -0.779174     -2.194671     -1.713482
  H      -1.441542     -2.606920      1.604551
  H      -0.411670     -2.761071     -2.569615
  C      -0.985329     -2.852845     -0.481117
  H      -0.762132     -3.915945     -0.401214
  H      -1.363505      1.021166     -0.681485
  N      -3.622076     -2.937808      0.724688
 Si      -4.783398     -2.110036     -0.203188
 Si      -3.592381     -4.110590      1.962209
  C      -5.161034     -5.186351      2.046785
  H      -5.043760     -5.969619      2.816557
  H      -6.052996     -4.592243      2.301715
  H      -5.355081     -5.683692      1.082022
  C      -2.142500     -5.324568      1.741825
  H      -1.162803     -4.828030      1.839593
  H      -2.184545     -6.123066      2.503155
  H      -2.183525     -5.800247      0.747109
  C      -3.377483     -3.338178      3.689411
  H      -4.211349     -2.648872      3.907916
  H      -3.346160     -4.103323      4.485272
  H      -2.441930     -2.756476      3.749831
  C      -6.515115     -2.901823     -0.098190
  H      -6.499017     -3.956444     -0.417886
  H      -6.914244     -2.870220      0.928920
  H      -7.221052     -2.358216     -0.751147
  C      -5.033083     -0.297642      0.330657
  H      -5.308315     -0.249235      1.398275
  H      -4.111357      0.290181      0.199036
  H      -5.834027      0.190054     -0.253092
  C      -4.357063     -2.075567     -2.054363
  H      -3.439551     -1.501843     -2.245835
  H      -4.191916     -3.100616     -2.427114
  H      -5.173165     -1.620421     -2.642808

80
Int3
 Ru       0.040375     -0.968339     -0.545290
  N       1.287354      0.691068     -0.019519
  C       0.728563      1.880636      0.300012
  C       2.644077      0.595437     -0.069176
  C       1.473811      3.023457      0.552120
  C       3.449835      1.715610      0.165738
  C       2.866917      2.941717      0.475209
  H      -0.359352      1.900900      0.346947
  H       0.967808      3.957873      0.799259
  H       4.534878      1.612687      0.110022
  H       3.489423      3.820316      0.659194
  C       3.259538     -0.750426     -0.337544
  H       4.226965     -0.645743     -0.849187
  P       2.077904     -1.885873     -1.233270
  C       2.529733     -3.595664     -0.547343
  C       2.521556     -1.642248     -3.063572
  C       2.465775     -0.123378     -3.319386
  H       3.267240      0.422813     -2.800597
  H       2.593380      0.061304     -4.398045
  H       1.498702      0.302843     -3.012437
  C       1.460492     -2.321466     -3.945419
  H       1.724129     -2.167104     -5.004152
  H       1.396199     -3.404553     -3.777088
  H       0.467556     -1.883243     -3.783717
  C       3.915358     -2.175821     -3.421351
  H       4.168747     -1.855095     -4.445028
  H       4.702795     -1.791546     -2.755497
  H       3.953751     -3.273455     -3.406452
  C       1.794465     -4.675501     -1.357140
  H       2.203307     -4.781027     -2.371990
  H       1.912013     -5.649191     -0.854934
  H       0.716585     -4.469585     -1.434590
  C       4.038508     -3.887886     -0.527266
  H       4.205836     -4.851404     -0.018279
  H       4.467395     -3.972063     -1.532434
  H       4.608515     -3.128836      0.029075
  C       1.998735     -3.602431      0.901082
  H       0.921206     -3.387123      0.943275
  H       2.165831     -4.596661      1.345896
  H       2.517863     -2.873636      1.542723
  C      -1.882662      0.044324     -1.010247
  C      -2.041314     -0.362516      0.312030
  C      -1.479747     -0.896690     -2.019052
  H      -2.229536      0.402001      1.071282
  H      -1.353677     -0.578599     -3.055340
  C      -2.233570     -1.806820      0.723776
  C      -1.325340     -2.266274     -1.639721
  H      -1.687217     -1.897100      1.675928
  H      -0.983707     -2.992809     -2.378250
  C      -1.418059     -2.601535     -0.279981
  H      -1.138081     -3.619488      0.004451
  H      -1.926660      1.103860     -1.275572
  N      -3.609796     -2.267390      0.970679
 Si      -4.971632     -1.684685     -0.018855
 Si      -3.755376     -3.674680      2.064352
  C      -2.113326     -3.911730      2.975805
  H      -2.220567     -4.792178      3.631164
  H      -1.255789     -4.106980      2.312506
  H      -1.862859     -3.055348      3.623531
  C      -5.068123     -3.434176      3.391988
  H      -6.090917     -3.614524      3.034494
  H      -4.876525     -4.142391      4.215534
  H      -5.023613     -2.414908      3.808927
  C      -4.080171     -5.242390      1.066201
  H      -3.254718     -5.429913      0.359194
  H      -4.164807     -6.121234      1.727146
  H      -5.008902     -5.178041      0.478655
  C      -4.755650     -2.114993     -1.845558
  H      -3.995443     -1.499106     -2.346148
  H      -4.474132     -3.173319     -1.970580
  H      -5.710332     -1.956356     -2.374466
  C      -6.573865     -2.486904      0.559143
  H      -6.557914     -3.586426      0.555826
  H      -6.871498     -2.145381      1.561210
  H      -7.362426     -2.170273     -0.143960
  C      -5.227253      0.178367      0.170447
  H      -5.186635      0.469550      1.232847
  H      -4.498034      0.787673     -0.381798
  H      -6.229244      0.441762     -0.208588
  H       3.475193     -1.225734      0.633098

80
Int3-TS
 Ru      -0.236435     -1.002203     -0.986517
  N       1.008443      0.372830      0.044616
  C       0.552759      1.603909      0.369114
  C       2.285309      0.048134      0.383773
  C       1.329371      2.558752      1.011843
  C       3.120187      0.968522      1.024513
  C       2.647586      2.239341      1.343890
  H      -0.475877      1.823592      0.088256
  H       0.902628      3.536893      1.239134
  H       4.141655      0.674253      1.271828
  H       3.293445      2.965157      1.842512
  C       2.755943     -1.342061      0.070297
  H       3.838110     -1.363061     -0.122379
  P       1.745058     -2.088553     -1.302680
  C       1.840124     -3.952988     -0.926405
  C       2.697345     -1.627800     -2.888408
  C       2.928176     -0.105399     -2.822341
  H       3.639563      0.178519     -2.033228
  H       3.354243      0.232133     -3.780771
  H       1.986564      0.439201     -2.657382
  C       1.820632     -1.924904     -4.116228
  H       2.362395     -1.622765     -5.027133
  H       1.574202     -2.990040     -4.218846
  H       0.885364     -1.351042     -4.080784
  C       4.050936     -2.336968     -3.030179
  H       4.595141     -1.899662     -3.883268
  H       4.688089     -2.213473     -2.141420
  H       3.940261     -3.410740     -3.233474
  C       1.303670     -4.745851     -2.129179
  H       1.981663     -4.700455     -2.992464
  H       1.199441     -5.806968     -1.850429
  H       0.312363     -4.388498     -2.447887
  C       3.253113     -4.439493     -0.560836
  H       3.200463     -5.506793     -0.289572
  H       3.966518     -4.349215     -1.387124
  H       3.664867     -3.908822      0.310285
  C       0.917470     -4.201383      0.281602
  H      -0.122516     -3.927802      0.066017
  H       0.942072     -5.272082      0.540558
  H       1.234570     -3.645119      1.177199
  C      -1.937503      0.388724     -1.741884
  C      -2.348561     -0.167553     -0.525739
  C      -1.431962     -0.424931     -2.794914
  H      -2.651252      0.489022      0.293394
  H      -1.132726      0.016735     -3.746446
  C      -2.355401     -1.625437     -0.228308
  C      -1.478186     -1.840599     -2.620669
  H      -1.280277     -1.705246      0.425012
  H      -1.137195     -2.498074     -3.421617
  C      -1.887906     -2.409583     -1.403884
  H      -1.859379     -3.494366     -1.287408
  H      -1.940374      1.475036     -1.858934
  N      -3.351458     -2.151770      0.662161
 Si      -5.041196     -2.173032      0.055696
 Si      -2.905534     -2.706282      2.298995
  C      -1.311184     -1.848310      2.849835
  H      -1.189094     -2.036769      3.929867
  H      -0.407241     -2.227005      2.350069
  H      -1.351240     -0.755705      2.709031
  C      -4.243852     -2.225785      3.528844
  H      -5.231318     -2.652791      3.302496
  H      -3.954814     -2.584835      4.530585
  H      -4.350838     -1.130521      3.583225
  C      -2.631819     -4.567660      2.299197
  H      -1.849778     -4.849837      1.575225
  H      -2.314902     -4.924598      3.293278
  H      -3.552569     -5.105846      2.024912
  C      -5.029098     -2.128358     -1.826749
  H      -4.569195     -1.214485     -2.232210
  H      -4.514524     -2.998398     -2.263353
  H      -6.075427     -2.153761     -2.174643
  C      -5.876575     -3.767050      0.601088
  H      -5.339158     -4.642757      0.202928
  H      -5.949531     -3.879196      1.692477
  H      -6.903383     -3.793215      0.199817
  C      -5.963138     -0.661777      0.693208
  H      -6.011541     -0.646260      1.792547
  H      -5.469715      0.267173      0.362340
  H      -6.996879     -0.643987      0.309365
  H       2.580665     -1.973994      0.956612

80
Complex 3
 Ru      -0.182779     -1.169909     -0.773389
  N       1.016435      0.447088     -0.080532
  C       0.489550      1.678608      0.092376
  C       2.329400      0.259045      0.213321
  C       1.228145      2.765925      0.539895
  C       3.128084      1.314018      0.666722
  C       2.581015      2.583601      0.833655
  H      -0.569252      1.786224     -0.134177
  H       0.742314      3.735910      0.655906
  H       4.179956      1.124916      0.888027
  H       3.196133      3.413491      1.187923
  C       2.888068     -1.124589      0.050499
  H       3.961833     -1.095721     -0.180994
  P       1.882896     -2.087793     -1.180683
  C       2.214293     -3.902882     -0.699475
  C       2.681141     -1.654640     -2.862939
  C       2.701081     -0.116110     -2.956108
  H       3.400929      0.340053     -2.241509
  H       3.034324      0.173184     -3.965597
  H       1.703362      0.315381     -2.791229
  C       1.823935     -2.188541     -4.023004
  H       2.296914     -1.899548     -4.975472
  H       1.731118     -3.281393     -4.022232
  H       0.818968     -1.751660     -4.011956
  C       4.117619     -2.178155     -3.009031
  H       4.558440     -1.749640     -3.924001
  H       4.765518     -1.884473     -2.169675
  H       4.156642     -3.270526     -3.114390
  C       1.759603     -4.829468     -1.838650
  H       2.409648     -4.761301     -2.721120
  H       1.792522     -5.873801     -1.489110
  H       0.724245     -4.618975     -2.148523
  C       3.693209     -4.165579     -0.359815
  H       3.805394     -5.225716     -0.079944
  H       4.371902     -3.976051     -1.197833
  H       4.031790     -3.571153      0.501415
  C       1.376922     -4.222134      0.550436
  H       0.300824     -4.130729      0.359810
  H       1.589448     -5.257911      0.860582
  H       1.623544     -3.568827      1.400074
  C      -1.793671      0.073589     -1.881141
  C      -2.337955     -0.286630     -0.608214
  C      -1.361097     -0.898624     -2.795104
  H      -2.739142      0.482172      0.050022
  H      -1.009943     -0.618466     -3.787611
  C      -2.455788     -1.643944     -0.213521
  C      -1.309093     -2.249640     -2.341606
  H      -0.900446     -3.025036     -2.990451
  C      -1.825601     -2.615489     -1.070914
  H      -1.810211     -3.657386     -0.756453
  H      -1.755911      1.128986     -2.161545
  N      -3.128346     -2.031295      0.945463
 Si      -4.576342     -3.093731      0.728469
 Si      -2.511845     -1.608798      2.582328
  C      -1.720648      0.098333      2.619059
  H      -1.393330      0.295784      3.653797
  H      -0.837988      0.163758      1.969446
  H      -2.430530      0.894872      2.343596
  C      -3.919204     -1.599407      3.826506
  H      -4.448902     -2.558831      3.914441
  H      -3.482350     -1.378895      4.815038
  H      -4.657605     -0.813449      3.606212
  C      -1.247366     -2.905759      3.085269
  H      -0.413342     -2.937063      2.370097
  H      -0.834076     -2.682221      4.082905
  H      -1.704204     -3.907138      3.124007
  C      -4.785861     -3.494115     -1.100536
  H      -4.786347     -2.589251     -1.729106
  H      -4.030624     -4.188353     -1.496739
  H      -5.769699     -3.977829     -1.220336
  C      -4.345876     -4.684561      1.703286
  H      -3.440151     -5.219528      1.374040
  H      -4.259201     -4.511361      2.786596
  H      -5.208583     -5.352488      1.543850
  C      -6.124166     -2.171522      1.263617
  H      -6.178568     -2.000144      2.346819
  H      -6.187368     -1.194181      0.757714
  H      -7.012242     -2.757451      0.972740
  H       2.776284     -1.662086      1.006779
  H       0.208051     -1.745562      0.643166

42
Complex 6
 Ru       0.462083     -0.922585     -0.024126
  N       1.208720      0.787300      0.673311
  C       0.388178      1.646926      1.317296
  C       2.565893      1.081766      0.500262
  C       0.804884      2.851711      1.844627
  C       3.031406      2.323654      1.053273
  C       2.177354      3.181264      1.703695
  H      -0.655047      1.320646      1.409510
  H       0.098674      3.507041      2.354388
  H       4.089292      2.567077      0.936259
  H       2.558086      4.120906      2.113870
  C       3.360878      0.171827     -0.195988
  H       4.426491      0.359073     -0.332139
  P       2.502864     -1.222339     -0.851816
  C       3.428232     -2.814632     -0.407324
  C       2.374070     -0.967503     -2.742182
  C       1.356667      0.185635     -2.866929
  H       1.701942      1.085590     -2.337464
  H       1.206429      0.446255     -3.928816
  H       0.364782     -0.101659     -2.463726
  C       1.823140     -2.206491     -3.457658
  H       1.595747     -1.959888     -4.509454
  H       2.544592     -3.036129     -3.465423
  H       0.891243     -2.565453     -2.991311
  C       3.699691     -0.521332     -3.373297
  H       3.532824     -0.244787     -4.429304
  H       4.104874      0.358794     -2.852338
  H       4.459607     -1.314070     -3.355992
  C       2.499565     -4.023174     -0.608870
  H       2.229704     -4.179674     -1.661840
  H       3.003447     -4.939305     -0.255855
  H       1.572049     -3.903924     -0.027115
  C       4.721215     -2.983670     -1.217101
  H       5.288079     -3.846390     -0.826588
  H       4.524818     -3.175533     -2.281748
  H       5.371948     -2.098716     -1.138338
  C       3.774850     -2.698512      1.087377
  H       2.874357     -2.515372      1.691702
  H       4.237331     -3.641619      1.425914
  H       4.477254     -1.874847      1.276058
  H       0.772026     -1.750946      1.269733

54
Complex 7
 Ru       0.236192     -0.937917      0.116157
  N       1.086997      0.932857      0.633387
  C       0.355754      1.886902      1.251019
  C       2.451646      1.142136      0.433882
  C       0.858554      3.089439      1.704032
  C       3.018260      2.377567      0.910581
  C       2.244082      3.327699      1.524831
  H      -0.699681      1.654463      1.389117
  H       0.202021      3.812048      2.189546
  H       4.088497      2.534373      0.761695
  H       2.694544      4.260595      1.876016
  C       3.208685      0.175488     -0.223100
  H       4.268457      0.353045     -0.409773
  P       2.335186     -1.210078     -0.859163
  C       3.259592     -2.804748     -0.335242
  C       2.407566     -1.012084     -2.777439
  C       1.550086      0.231196     -3.079309
  H       1.935018      1.110877     -2.542583
  H       1.583173      0.444273     -4.161460
  H       0.503181      0.095721     -2.784281
  C       1.843210     -2.227085     -3.523211
  H       1.786936     -2.009772     -4.604235
  H       2.476319     -3.118263     -3.403684
  H       0.828586     -2.481289     -3.185021
  C       3.829353     -0.701849     -3.277249
  H       3.774756     -0.378776     -4.331349
  H       4.279379      0.121505     -2.703717
  H       4.502588     -1.565319     -3.237388
  C       2.360049     -4.034638     -0.530093
  H       2.057265     -4.175836     -1.577357
  H       2.903558     -4.943094     -0.218167
  H       1.453969     -3.956941      0.085015
  C       4.578873     -3.005565     -1.095923
  H       5.136444     -3.837798     -0.633011
  H       4.419605     -3.270184     -2.150120
  H       5.222147     -2.113965     -1.051599
  C       3.589834     -2.666363      1.160323
  H       2.682156     -2.524368      1.763376
  H       4.093572     -3.586008      1.504501
  H       4.251148     -1.808911      1.347743
  C      -1.974091     -0.452029      0.597560
  C      -1.604284     -1.645561      1.237543
  C      -1.849252     -0.303520     -0.825446
  H      -1.710040     -1.745292      2.318493
  H      -2.139063      0.635327     -1.300357
  C      -1.016163     -2.700050      0.465603
  C      -1.346035     -1.360962     -1.591369
  H      -1.255211     -1.264170     -2.673706
  C      -0.882161     -2.546902     -0.937626
  H      -0.442480     -3.353840     -1.523399
  H      -2.364092      0.375511      1.191851
  H       1.160356     -1.357046      1.319207
  H      -0.690181     -3.620598      0.950133
