54
[(dmpe)2MnH2BH2] (3)
Mn       5.78619144       8.99603956      10.61476639
P       6.02382384       9.18966390      12.79714329
P       7.34343052       7.50314981      10.83042657
P       4.09374139       7.64651983      10.69654233
P       5.54896289       8.76097297       8.43627507
C       7.30700790      10.35268444      13.44546188
H       7.07462935      11.36612343      13.09951614
H       8.28613692      10.07243356      13.03797931
H       7.35036293      10.32984913      14.54250727
C       7.54579835       6.86278135      12.60646337
H       7.35987218       5.78064330      12.60636799
H       8.59667260       7.00458794      12.89315280
C       2.44571831       8.47311405      10.90307988
H       2.41732193       8.99205648      11.86856120
H       1.61425839       7.75637343      10.84871962
H       2.33188722       9.22776189      10.11556277
C       3.83480098       6.25418747      11.89715998
H       4.70641063       5.58774879      11.89339443
H       2.93897809       5.67467252      11.63508660
H       3.70662594       6.65226451      12.91102349
C       6.60498983       7.59124084      13.56780753
H       7.07896008       7.79484107      14.53799200
H       5.70866401       6.99071259      13.76336877
C       4.38238241       9.88680437       7.54756649
H       3.38682079       9.80493888       8.00079798
H       4.31800485       9.63606585       6.48031783
H       4.72408342      10.92037970       7.67063859
C       3.78749396       6.70365168       9.07662021
H       3.82381906       5.62618324       9.28553330
H       2.76288495       6.93051930       8.75208283
C       4.61965065       9.65059906      13.90064496
H       4.91940335       9.66266796      14.95761101
H       3.79274385       8.94238191      13.76985462
H       4.26798369      10.64928202      13.61304646
C       9.06580049       8.11159433      10.50373083
H       9.14990726       8.41552373       9.45359209
H       9.82288146       7.34540544      10.72344611
H       9.25027876       8.99740876      11.12308863
C       4.80568752       7.10309857       8.00803858
H       4.36126742       7.13832335       7.00344349
H       5.63411281       6.38571621       7.97342013
C       7.47201095       5.88468788       9.92958138
H       6.54037150       5.31632866      10.04432568
H       8.30690148       5.28701188      10.32014197
H       7.64181305       6.06115521       8.86034066
C       6.98094753       8.83979431       7.27556787
H       7.44191932       9.83166672       7.36097652
H       6.67041289       8.67294983       6.23503457
H       7.72855169       8.08676357       7.55243557
B       5.87097043      11.11625276      10.40453814
H       4.79769500      10.37190340      10.59086837
H       6.88126994      10.26899076      10.36786662
H       5.99696609      11.88752596      11.33490920
H       5.79489251      11.70458072       9.34440850

74
[(dmpe)2MnH2B(C8H14)] (4)
  Mn       10.415123    3.605216    3.193608
  B        12.088017    3.250689    1.861647
  H        12.085225    3.750497    3.106423
  H        10.781485    3.019724    1.657224
  P         9.915261    5.572754    2.280406
  P         8.277002    3.241035    2.889171
  P        10.679216    1.695068    4.304165
  P        10.442365    4.446970    5.210670
  C        12.890834    1.866615    1.634912
  H        12.470241    1.041795    2.230304
  C        12.686390    1.442790    0.162119
  H        13.181747    0.474241   -0.027306
  H        11.606038    1.267458    0.014384
  C        13.165535    2.461355   -0.880163
  H        12.790501    2.167580   -1.873433
  H        14.259121    2.416653   -0.957608
  C        12.719522    3.901458   -0.580985
  H        11.665240    3.997635   -0.889398
  H        13.288620    4.598406   -1.222306
  C        12.813562    4.327357    0.898659
  H        12.359214    5.326310    0.976893
  C        14.259806    4.506049    1.415961
  H        14.785613    5.272142    0.819319
  H        14.196493    4.908606    2.442512
  C        15.103863    3.225400    1.441862
  H        16.025626    3.410727    2.016001
  H        15.438142    2.988928    0.423943
  C        14.370225    2.017923    2.047880
  H        14.401226    2.123489    3.144786
  H        14.934155    1.096729    1.815058
  C        10.780518    7.165922    2.641704
  H        10.793475    7.353531    3.721616
  H        11.818889    7.098564    2.294283
  H        10.286442    8.008788    2.139058
  C         9.762435    5.740055    0.435413
  H         9.218283    4.876233    0.036164
  H         9.219706    6.660137    0.179361
  H        10.747450    5.762877   -0.037265
  C         8.146154    6.017059    2.675291
  H         8.082087    6.279886    3.736340
  H         7.831382    6.892963    2.089872
  C         7.307515    4.782825    2.372415
  H         7.117902    4.702744    1.292864
  H         6.330666    4.802558    2.873487
  C         7.064371    2.561619    4.124713
  H         7.081139    3.170218    5.037695
  H         6.049404    2.575735    3.705438
  H         7.315007    1.527863    4.389565
  C         7.849806    2.121347    1.474734
  H         8.383873    2.467324    0.581547
  H         8.188466    1.101629    1.692305
  H         6.768575    2.109348    1.277452
  C        10.075592    0.040473    3.742194
  H         8.999901    0.082676    3.533771
  H        10.593961   -0.236365    2.815565
  H        10.261078   -0.729792    4.503714
  C        12.356959    1.191913    4.925352
  H        12.854348    2.060548    5.372495
  H        12.261146    0.401961    5.682551
  H        12.984630    0.829717    4.107569
  C         9.870251    1.823163    5.982244
  H         8.784870    1.788136    5.845391
  H        10.158044    0.966890    6.608989
  C        10.295445    3.154575    6.588421
  H        11.282584    3.066052    7.063026
  H         9.595830    3.506300    7.358132
  C         9.303507    5.731757    5.924225
  H         8.263879    5.387227    5.858049
  H         9.552528    5.911075    6.978664
  H         9.392293    6.679253    5.380473
  C        12.049425    5.238357    5.690045
  H        12.861102    4.529811    5.486285
  H        12.221055    6.127384    5.071923
  H        12.065821    5.523617    6.751250

92
[(dmpe)2MnH2BMes2] (5)
  Mn        3.477545    2.769430    3.425590
  B         1.259175    2.748952    3.386256
  H         2.087378    2.859454    4.410569
  H         2.125226    2.654452    2.392058
  P         3.615052    5.005560    3.646485
  P         4.874890    2.794547    5.122689
  P         3.663967    0.536138    3.210851
  P         4.934013    2.770669    1.779004
  C         0.365645    1.396571    3.558650
  C         0.316200    0.607928    4.739169
  C        -0.476364   -0.550165    4.798487
  H        -0.477656   -1.132820    5.723908
  C        -1.253206   -0.983145    3.729261
  C        -1.215058   -0.209083    2.567718
  H        -1.799104   -0.521749    1.698030
  C        -0.440128    0.948590    2.474091
  C         1.065732    0.940322    6.004932
  H         1.979652    1.498941    5.800326
  H         1.329785    0.025353    6.551425
  H         0.450195    1.547193    6.683858
  C        -2.109469   -2.215914    3.821075
  H        -3.170221   -1.951251    3.948464
  H        -1.819601   -2.841186    4.675109
  H        -2.036794   -2.824231    2.909051
  C        -0.452175    1.677808    1.160353
  H        -1.004390    1.110881    0.400700
  H         0.568045    1.842875    0.789203
  H        -0.918676    2.666250    1.262432
  C         0.347148    4.084480    3.181753
  C         0.325223    4.872677    2.000144
  C        -0.485809    6.016199    1.912571
  H        -0.465018    6.599132    0.987561
  C        -1.307368    6.434731    2.953690
  C        -1.296747    5.660572    4.115773
  H        -1.917057    5.961887    4.964076
  C        -0.504995    4.516956    4.236851
  C         1.125110    4.554568    0.761777
  H         2.041658    4.013332    0.998830
  H         1.390972    5.474387    0.224376
  H         0.545499    3.936204    0.061950
  C        -2.181065    7.652621    2.832268
  H        -3.234423    7.369885    2.684314
  H        -1.882307    8.275250    1.979399
  H        -2.138136    8.269879    3.740220
  C        -0.551703    3.786447    5.549101
  H        -0.994385    2.789095    5.429443
  H        -1.143179    4.341710    6.287516
  H         0.456945    3.641322    5.958321
  C         3.551274    6.283173    2.312071
  H         4.178138    5.991995    1.461671
  H         3.906084    7.246361    2.703375
  H         2.519293    6.400319    1.967859
  C         2.534449    5.856821    4.885108
  H         1.513540    5.933085    4.500302
  H         2.920809    6.862053    5.100653
  H         2.506555    5.273243    5.813100
  C         5.260883    5.460656    4.404972
  H         6.033815    5.361417    3.636068
  H         5.237489    6.513526    4.720651
  C         5.519416    4.515278    5.563724
  H         4.963450    4.843002    6.453349
  H         6.580101    4.462584    5.843565
  C         6.469272    1.844265    5.241619
  H         6.268305    0.768329    5.301757
  H         7.017417    2.144384    6.144537
  H         7.098154    2.033120    4.363447
  C         4.226359    2.336233    6.800387
  H         3.324387    2.922944    7.011951
  H         4.981617    2.546317    7.570221
  H         3.960751    1.274353    6.842278
  C         3.577316   -0.742408    4.543050
  H         4.167058   -0.438816    5.415394
  H         3.964969   -1.698440    4.165578
  H         2.536040   -0.879858    4.849722
  C         2.643391   -0.335150    1.935752
  H         1.611630   -0.431988    2.285347
  H         3.056793   -1.332304    1.733249
  H         2.635669    0.248663    1.007531
  C         5.343196    0.112047    2.509900
  H         6.087649    0.226625    3.304352
  H         5.350622   -0.941235    2.194826
  C         5.622307    1.061718    1.359495
  H         5.100530    0.724540    0.452862
  H         6.690273    1.132879    1.113461
  C         6.515425    3.747661    1.718129
  H         6.298563    4.820016    1.649638
  H         7.101395    3.456674    0.836225
  H         7.114632    3.569799    2.619034
  C         4.338584    3.220275    0.079399
  H         3.455485    2.617990   -0.165404
  H         5.124980    3.024799   -0.662610
  H         4.055923    4.277366    0.028833
