     2
H2
  H       0.00000        0.00000        0.37214
  H       0.00000        0.00000       -0.37214
     87
Complex 3 (NiBcat)
  Ni     -0.05649       -0.00002        0.00062
  B       1.89163        0.00033        0.00115
  P       0.37084        2.12681       -0.05733
  P       0.37161       -2.12675        0.05803
  N       2.76610        1.11542       -0.22445
  N       2.76645       -1.11455        0.22635
  C       0.25295        2.88141        1.67556
  C      -0.50916        3.16819       -1.36636
  C       2.19481       -2.40296        0.49668
  H       2.29591       -2.67965        1.55284
  H       2.64388       -3.20489       -0.10286
  C       6.47501        0.68296       -0.14798
  H       7.41964        1.20731       -0.26240
  C       2.19404        2.40347       -0.49559
  H       2.29520        2.67956       -1.55191
  H       2.64267        3.20595        0.10355
  C       4.08175        0.69952       -0.14660
  C       0.25467       -2.88087       -1.67514
  C       5.27807        1.38921       -0.29827
  H       5.27893        2.45103       -0.52916
  C       5.27853       -1.38817        0.29704
  H       5.27976       -2.45001        0.52789
  C       4.08197       -0.69853        0.14704
  C      -0.50848       -3.16879        1.36650
  C       6.47524       -0.68190        0.14503
  H       7.42005       -1.20622        0.25810
  C      -1.11675       -2.55653       -2.27560
  H      -1.30233       -1.48001       -2.28922
  H      -1.15062       -2.92805       -3.30796
  H      -1.93928       -3.02472       -1.72976
  C       0.48877       -4.39105       -1.70760
  H      -0.31625       -4.94068       -1.21213
  H       0.51474       -4.72699       -2.75195
  H       1.44002       -4.68235       -1.25069
  C       1.32003       -2.17843       -2.52986
  H       1.16563       -1.09427       -2.54467
  H       2.34047       -2.36734       -2.18311
  H       1.24722       -2.54743       -3.56063
  C      -0.51292       -2.26823        2.61043
  H      -1.07272       -1.34681        2.42038
  H      -0.99172       -2.79655        3.44467
  H       0.50046       -1.99729        2.92932
  C       0.18895       -4.49166        1.69919
  H      -0.37565       -4.99722        2.49290
  H       0.23136       -5.17391        0.84755
  H       1.20661       -4.35127        2.07423
  C      -1.95446       -3.45216        0.95669
  H      -2.49377       -3.87423        1.81391
  H      -2.48028       -2.54232        0.65745
  H      -2.01717       -4.17942        0.14212
  C      -1.95535        3.45127       -0.95708
  H      -2.49457        3.87269       -1.81467
  H      -2.48096        2.54143       -0.65748
  H      -2.01850        4.17895       -0.14292
  C      -0.51291        2.26740       -2.61012
  H       0.50068        1.99678       -2.92863
  H      -1.07241        1.34581       -2.42006
  H      -0.99161        2.79541       -3.44459
  C       0.18805        4.49118       -1.69912
  H      -0.37657        4.99655       -2.49293
  H       0.23031        5.17355       -0.84757
  H       1.20576        4.35087       -2.07408
  C      -1.11861        2.55670        2.27552
  H      -1.30391        1.48013        2.28909
  H      -1.15295        2.92823        3.30787
  H      -1.94104        3.02468        1.72936
  C       1.31826        2.17965        2.53094
  H       1.24506        2.54918        3.56150
  H       1.16413        1.09546        2.54626
  H       2.33873        2.36863        2.18434
  C       0.48648        4.39168        1.70772
  H      -0.31845        4.94089        1.21164
  H       0.51174        4.72792        2.75199
  H       1.43790        4.68316        1.25127
  C      -4.19675       -0.02371        0.69621
  C      -4.19656        0.02273       -0.69741
  C      -5.37163       -0.04934        1.42412
  C      -5.37120        0.04822       -1.42569
  C      -6.56811       -0.02482        0.69631
  H      -5.36003       -0.08653        2.50899
  C      -6.56790        0.02355       -0.69824
  H      -5.35930        0.08542       -2.51055
  H      -7.51398       -0.04344        1.23017
  H      -7.51360        0.04206       -1.23240
  B      -2.05547       -0.00032       -0.00033
  O      -2.91007        0.03963       -1.14187
  O      -2.91040       -0.04043        1.14107
     89
Complex 3·H2
  Ni     -0.08226        0.05197       -0.46902
  B      -2.04351        0.03129       -0.22787
  O      -2.79106        0.01432        0.98210
  O      -2.99477       -0.00045       -1.29108
  C      -4.11231       -0.02606        0.65447
  C      -5.21516       -0.05464        1.48713
  H      -5.10483       -0.04660        2.56693
  C      -6.47149       -0.09460        0.86958
  H      -7.36513       -0.11837        1.48661
  C      -6.59644       -0.10508       -0.52030
  H      -7.58589       -0.13662       -0.96725
  C      -5.47135       -0.07561       -1.35383
  H      -5.55816       -0.08328       -2.43578
  C      -4.23638       -0.03539       -0.73388
  B       1.86378       -0.00422       -0.46479
  N       2.68871       -1.16238       -0.66962
  N       2.76973        1.04550       -0.09841
  C       4.00721       -0.83997       -0.39915
  C       5.16327       -1.60955       -0.40920
  H       5.12654       -2.65960       -0.68662
  C       6.37144       -0.99813       -0.05736
  H       7.28540       -1.58549       -0.06132
  C       6.42048        0.35029        0.29594
  H       7.37186        0.80088        0.56448
  C       5.26227        1.13507        0.31147
  H       5.29966        2.18378        0.59369
  C       4.05752        0.53918       -0.03504
  P       0.39244        2.13713        0.02866
  C       2.23464        2.26549        0.43678
  H       2.68771        3.16728        0.00722
  H       2.37401        2.31017        1.52427
  C      -0.39359        2.93585        1.56079
  C      -0.39907        1.82953        2.62185
  H       0.60738        1.45268        2.83619
  H      -1.02262        0.99295        2.30231
  H      -0.80855        2.22672        3.55956
  C       0.36777        4.14329        2.12072
  H      -0.14737        4.48656        3.02683
  H       0.40444        4.98784        1.43182
  H       1.39227        3.89778        2.41492
  C      -1.84037        3.34187        1.27040
  H      -2.40414        2.53438        0.79695
  H      -1.90119        4.23126        0.63699
  H      -2.34359        3.57989        2.21580
  C       0.24604        3.29587       -1.47332
  C       0.49178        4.77089       -1.15208
  H       1.45262        4.93830       -0.65485
  H      -0.30021        5.19790       -0.53224
  H       0.50953        5.33989       -2.09023
  C       1.29696        2.84746       -2.49945
  H       1.16473        3.43279       -3.41785
  H       1.19650        1.79160       -2.75863
  H       2.32169        3.01082       -2.15225
  C      -1.14472        3.14071       -2.09941
  H      -1.94259        3.47882       -1.43406
  H      -1.35699        2.10325       -2.36786
  H      -1.19745        3.74721       -3.01249
  P       0.30998       -2.08320       -0.12906
  C       2.04904       -2.44588       -0.77876
  H       2.55467       -3.21218       -0.17899
  H       2.00431       -2.80376       -1.81492
  C       0.47678       -2.54745        1.70516
  C       1.65419       -1.74026        2.26983
  H       1.70613       -1.90625        3.35316
  H       1.52162       -0.66779        2.09787
  H       2.61748       -2.03760        1.84503
  C       0.73559       -4.03317        1.95839
  H       0.93810       -4.17971        3.02693
  H       1.60564       -4.41275        1.41229
  H      -0.12995       -4.65241        1.70930
  C      -0.78897       -2.11306        2.44765
  H      -1.67443       -2.67539        2.14459
  H      -0.99841       -1.05621        2.28065
  H      -0.64532       -2.27489        3.52362
  C      -0.74165       -3.36440       -1.05616
  C      -0.99167       -2.76716       -2.44729
  H      -0.06132       -2.51935       -2.97110
  H      -1.60210       -1.86312       -2.38416
  H      -1.53067       -3.50040       -3.06033
  C      -0.05587       -4.72495       -1.22788
  H      -0.71620       -5.37961       -1.81099
  H       0.14255       -5.22959       -0.28129
  H       0.88598       -4.65241       -1.77954
  C      -2.09433       -3.55690       -0.36811
  H      -2.75399       -4.13556       -1.02661
  H      -2.59160       -2.60380       -0.16512
  H      -2.00733       -4.10782        0.57199
  H      -0.58223        0.10543       -2.13853
  H       0.21512        0.03054       -2.19078
     89
TS1
  Ni     -0.09694        0.04217       -0.63729
  B      -2.01316        0.00250       -0.39661
  O      -2.66752        0.14856        0.85789
  O      -3.02575       -0.20782       -1.36860
  C      -4.00661        0.02045        0.63760
  C      -5.04797        0.08397        1.54376
  H      -4.86596        0.25584        2.59988
  C      -6.34003       -0.08703        1.03144
  H      -7.18798       -0.04592        1.70890
  C      -6.55798       -0.30859       -0.32922
  H      -7.57313       -0.43775       -0.69322
  C      -5.49427       -0.36888       -1.23781
  H      -5.65273       -0.54011       -2.29776
  C      -4.22370       -0.19761       -0.72145
  B       1.85519        0.02446       -0.79271
  N       2.68106       -1.15149       -0.87192
  N       2.74035        1.10647       -0.44484
  C       3.97435       -0.81522       -0.50978
  C       5.11073       -1.59659       -0.34990
  H       5.08489       -2.66232       -0.55985
  C       6.28515       -0.97712        0.09312
  H       7.18330       -1.57394        0.22525
  C       6.31899        0.38911        0.36661
  H       7.24210        0.84599        0.71184
  C       5.17880        1.18499        0.20431
  H       5.20316        2.24881        0.42422
  C       4.01086        0.58151       -0.23818
  P       0.34063        2.14848        0.00606
  C       2.21109        2.29536        0.17180
  H       2.59074        3.22407       -0.27123
  H       2.47008        2.30768        1.23838
  C      -0.25298        2.91246        1.64351
  C      -0.14417        1.78632        2.67626
  H       0.87884        1.40712        2.77217
  H      -0.79959        0.95447        2.41286
  H      -0.44672        2.16538        3.66085
  C       0.58271        4.10100        2.13410
  H       0.17851        4.43371        3.09875
  H       0.55486        4.95815        1.46041
  H       1.63038        3.83803        2.30737
  C      -1.72182        3.33262        1.54345
  H      -2.35150        2.52040        1.17232
  H      -1.86207        4.21061        0.90743
  H      -2.08414        3.59725        2.54497
  C      -0.03335        3.34071       -1.43316
  C       0.22941        4.81306       -1.11081
  H       1.25401        4.99280       -0.76868
  H      -0.46204        5.20887       -0.36302
  H       0.08689        5.40530       -2.02369
  C       0.86753        2.94071       -2.61059
  H       0.65966        3.61178       -3.45327
  H       0.66797        1.92006       -2.94312
  H       1.93422        3.02373       -2.38098
  C      -1.49102        3.16393       -1.87302
  H      -2.20496        3.44533       -1.09506
  H      -1.69401        2.12904       -2.16044
  H      -1.68227        3.80434       -2.74339
  P       0.33669       -2.08722       -0.09763
  C       2.04455       -2.44234       -0.82120
  H       2.60768       -3.14393       -0.19504
  H       1.94210       -2.88991       -1.81632
  C       0.58016       -2.46551        1.74341
  C       1.75338       -1.58416        2.19552
  H       1.83474       -1.62964        3.28843
  H       1.60230       -0.53899        1.90957
  H       2.71148       -1.91430        1.78176
  C       0.90043       -3.92163        2.08073
  H       1.16270       -3.99163        3.14418
  H       1.75234       -4.31092        1.51315
  H       0.04311       -4.58069        1.91849
  C      -0.67877       -2.02951        2.49804
  H      -1.52477       -2.69694        2.31803
  H      -0.98828       -1.02391        2.20959
  H      -0.47730       -2.03614        3.57662
  C      -0.72182       -3.42118       -0.93382
  C      -0.99361       -2.91673       -2.35774
  H      -0.07108       -2.72878       -2.91834
  H      -1.57752       -1.99401       -2.35186
  H      -1.56056       -3.68214       -2.90289
  C      -0.03387       -4.78868       -1.02738
  H      -0.70364       -5.48255       -1.55142
  H       0.18556       -5.22659       -0.05273
  H       0.89663       -4.75278       -1.60187
  C      -2.06063       -3.57885       -0.20941
  H      -2.73181       -4.19260       -0.82282
  H      -2.56015       -2.61970       -0.04437
  H      -1.95086       -4.08126        0.75553
  H      -0.55728        0.08244       -2.05917
  H       0.67960        0.06141       -1.92391
  89
TS1 (Carbene pincer complex)
Ni       0.045284000      0.050945000     -0.709682000
B       -1.964542000      0.123998000     -0.607416000
O       -2.517446000      0.869781000      0.435787000
O       -2.980718000     -0.558168000     -1.280799000
C       -3.863688000      0.595923000      0.432449000
C       -4.842876000      1.054761000      1.291015000
H       -4.611832000      1.727766000      2.109946000
C       -6.142971000      0.601062000      1.044268000
H       -6.949515000      0.934145000      1.690148000
C       -6.426250000     -0.268695000     -0.011387000
H       -7.448576000     -0.597473000     -0.170027000
C       -5.423115000     -0.728223000     -0.871288000
H       -5.631490000     -1.403875000     -1.694010000
C       -4.145231000     -0.271249000     -0.616386000
N        2.508125000     -1.335764000     -0.554912000
N        2.779498000      0.799875000     -0.266528000
C        3.853228000     -1.160734000     -0.265995000
C        4.908625000     -2.054377000     -0.132369000
H        4.775420000     -3.119620000     -0.290036000
C        6.147540000     -1.514835000      0.201882000
H        6.999821000     -2.177719000      0.312464000
C        6.322086000     -0.137265000      0.394273000
H        7.306233000      0.241251000      0.651626000
C        5.264402000      0.758041000      0.259633000
H        5.399554000      1.824461000      0.407710000
C        4.028476000      0.219856000     -0.074146000
P        0.505166000      2.231793000     -0.058043000
C        2.368362000      2.128693000      0.127993000
H        2.880653000      2.892168000     -0.463716000
H        2.641688000      2.270347000      1.177214000
C        0.002746000      3.116442000      1.548344000
C       -0.022035000      2.020064000      2.619174000
H        0.956512000      1.542985000      2.745489000
H       -0.758425000      1.247219000      2.387009000
H       -0.289923000      2.466002000      3.584562000
C        0.969700000      4.217761000      2.003692000
H        0.586357000      4.636724000      2.941917000
H        1.052706000      5.041605000      1.294269000
H        1.975701000      3.846859000      2.220033000
C       -1.398292000      3.721849000      1.417133000
H       -2.129767000      2.992890000      1.066832000
H       -1.413401000      4.587844000      0.750835000
H       -1.719763000      4.069718000      2.406165000
C        0.301531000      3.369374000     -1.562321000
C        0.736438000      4.811874000     -1.294614000
H        1.761492000      4.878920000     -0.916118000
H        0.073630000      5.326074000     -0.595179000
H        0.703903000      5.367664000     -2.239300000
C        1.165060000      2.797896000     -2.695808000
H        0.990958000      3.394232000     -3.598991000
H        0.907435000      1.760098000     -2.921623000
H        2.237237000      2.846984000     -2.480163000
C       -1.163028000      3.348264000     -2.018151000
H       -1.861652000      3.648622000     -1.234554000
H       -1.459212000      2.360984000     -2.384047000
H       -1.281936000      4.048210000     -2.853442000
P        0.004957000     -2.145931000     -0.051138000
C        1.741556000     -2.556576000     -0.637137000
H        2.211540000     -3.331252000     -0.023947000
H        1.695172000     -2.905049000     -1.672917000
C        0.053137000     -2.439428000      1.810851000
C        1.228359000     -1.612129000      2.347763000
H        1.195454000     -1.618313000      3.443343000
H        1.171825000     -0.569601000      2.019857000
H        2.199564000     -2.019769000      2.049206000
C        0.239733000     -3.895326000      2.237010000
H        0.360616000     -3.930657000      3.326405000
H        1.135892000     -4.347792000      1.799702000
H       -0.623040000     -4.518118000      1.988138000
C       -1.247404000     -1.878108000      2.397523000
H       -2.128497000     -2.450688000      2.097475000
H       -1.402242000     -0.837126000      2.099661000
H       -1.191138000     -1.911127000      3.491889000
C       -0.987302000     -3.473653000     -0.961711000
C       -1.141148000     -2.993781000     -2.411640000
H       -0.176415000     -2.819616000     -2.899140000
H       -1.730948000     -2.079007000     -2.479867000
H       -1.658893000     -3.773532000     -2.983089000
C       -0.277568000     -4.835370000     -0.973495000
H       -0.923004000     -5.547614000     -1.501409000
H       -0.101048000     -5.239661000      0.024157000
H        0.673398000     -4.815387000     -1.513515000
C       -2.369538000     -3.643167000     -0.326265000
H       -2.973222000     -4.294219000     -0.969283000
H       -2.906232000     -2.698684000     -0.226512000
H       -2.311825000     -4.118446000      0.655938000
H       -1.029717000      0.341426000     -1.696846000
H        0.206592000     -0.142201000     -2.188874000
C        1.867337000     -0.149728000     -0.561842000
     89
Int1
  Ni     -0.08449        0.04334       -0.88141
  B      -2.05470        0.18435       -0.75460
  O      -2.62729        1.19038        0.07336
  O      -3.05575       -0.79957       -0.98137
  C      -3.86675        0.75351        0.42445
  C      -4.78113        1.33622        1.28095
  H      -4.56680        2.27549        1.78075
  C      -5.98922        0.65316        1.47379
  H      -6.73530        1.07650        2.13992
  C      -6.25031       -0.55651        0.83067
  H      -7.19682       -1.06052        1.00287
  C      -5.31455       -1.13981       -0.03382
  H      -5.50798       -2.08038       -0.53965
  C      -4.12725       -0.45705       -0.21726
  B       1.94146       -0.13100       -0.99710
  N       2.61569       -1.39987       -0.83285
  N       2.84007        0.86214       -0.44895
  C       3.80518       -1.19003       -0.15980
  C       4.76077       -2.08413        0.30547
  H       4.66030       -3.15039        0.12239
  C       5.85616       -1.57695        1.01513
  H       6.61459       -2.26305        1.38154
  C       5.98770       -0.21078        1.25435
  H       6.84647        0.15973        1.80687
  C       5.02760        0.69651        0.78926
  H       5.12730        1.76183        0.97837
  C       3.94321        0.20286        0.07866
  P       0.51828        2.21659       -0.18460
  C       2.37741        2.12698        0.05876
  H       2.88636        2.98559       -0.39507
  H       2.57798        2.16545        1.13539
  C      -0.01734        3.12589        1.41225
  C      -0.23053        2.01524        2.44633
  H       0.67929        1.42955        2.61579
  H      -1.02364        1.33364        2.12992
  H      -0.51926        2.45960        3.40769
  C       1.01924        4.11421        1.96467
  H       0.59683        4.59633        2.85560
  H       1.27599        4.90691        1.25888
  H       1.94473        3.62754        2.28491
  C      -1.33956        3.87613        1.22273
  H      -2.10328        3.24634        0.76582
  H      -1.21867        4.78089        0.62121
  H      -1.70654        4.19212        2.20797
  C       0.38320        3.42408       -1.65582
  C       0.93207        4.82351       -1.37096
  H       1.97528        4.80792       -1.03889
  H       0.34265        5.36132       -0.62482
  H       0.89921        5.41502       -2.29503
  C       1.18808        2.80885       -2.80954
  H       1.15403        3.49133       -3.66801
  H       0.76417        1.85183       -3.12506
  H       2.24198        2.64598       -2.56066
  C      -1.07485        3.53268       -2.11689
  H      -1.72105        4.01313       -1.38031
  H      -1.49612        2.55094       -2.34895
  H      -1.11441        4.13533       -3.03338
  P       0.09869       -2.11443       -0.28532
  C       1.83321       -2.60625       -0.83825
  H       2.26307       -3.36714       -0.17826
  H       1.77189       -3.03409       -1.84451
  C       0.13104       -2.37641        1.58972
  C       1.29224       -1.52354        2.11459
  H       1.23144       -1.46210        3.20821
  H       1.24820       -0.50704        1.71120
  H       2.26872       -1.94778        1.86307
  C       0.33803       -3.81840        2.05190
  H       0.44062       -3.83144        3.14456
  H       1.25239       -4.25996        1.64178
  H      -0.50379       -4.46801        1.80008
  C      -1.17770       -1.82204        2.16227
  H      -2.05165       -2.41093        1.87312
  H      -1.33880       -0.79111        1.83402
  H      -1.12539       -1.82335        3.25831
  C      -0.90809       -3.50160       -1.12141
  C      -1.16515       -3.00723       -2.55092
  H      -0.23463       -2.75590       -3.07341
  H      -1.80456       -2.12196       -2.55698
  H      -1.66475       -3.79753       -3.12609
  C      -0.14778       -4.83499       -1.18917
  H      -0.81414       -5.59128       -1.62321
  H       0.15875       -5.20101       -0.20682
  H       0.73663       -4.79233       -1.82969
  C      -2.24625       -3.76583       -0.42585
  H      -2.84298       -4.43683       -1.05733
  H      -2.82275       -2.85461       -0.27793
  H      -2.11578       -4.26425        0.53835
  H      -1.34162        0.46648       -1.80178
  H       1.13099        0.05160       -1.97663
     89
Int1'
  Ni     -0.23691        0.32365        0.12708
  B       1.12705       -0.25591       -1.29459
  N       2.40157        0.43378       -1.44671
  N       1.43111       -1.65817       -1.53664
  C       3.38940       -0.50909       -1.68974
  C       4.76266       -0.36120       -1.82661
  H       5.22144        0.62300       -1.78634
  C       5.54177       -1.50885       -2.02509
  H       6.61743       -1.40834       -2.13981
  C       4.95478       -2.77022       -2.08232
  H       5.57552       -3.64735       -2.24255
  C       3.56969       -2.92795       -1.94413
  H       3.11417       -3.91329       -1.99168
  C       2.79086       -1.79556       -1.74652
  P      -0.32181       -1.92581        0.46361
  C       0.56217       -2.68018       -1.01805
  H       1.12754       -3.57281       -0.72884
  H      -0.18654       -2.98989       -1.75526
  C      -1.93702       -2.93255        0.40849
  C      -2.71826       -2.43742       -0.81843
  H      -2.28718       -2.81148       -1.75268
  H      -2.74677       -1.35161       -0.89651
  H      -3.75188       -2.79956       -0.76747
  C      -1.74685       -4.44543        0.22646
  H      -2.73192       -4.89805        0.05270
  H      -1.32074       -4.93441        1.10228
  H      -1.12687       -4.69428       -0.64057
  C      -2.74117       -2.68329        1.68683
  H      -2.87063       -1.61828        1.89092
  H      -2.26698       -3.15243        2.55429
  H      -3.73956       -3.12781        1.58365
  C       0.72607       -2.46541        1.95086
  C       0.69969       -3.94622        2.32269
  H       0.94952       -4.59472        1.47647
  H      -0.26585       -4.25716        2.73002
  H       1.45203       -4.12990        3.10100
  C       2.16788       -2.08864        1.58613
  H       2.79148       -2.10210        2.48860
  H       2.22681       -1.09057        1.14490
  H       2.60742       -2.79448        0.87462
  C       0.25941       -1.62825        3.14710
  H      -0.73250       -1.92886        3.49695
  H       0.20567       -0.56560        2.88744
  H       0.95843       -1.75061        3.98421
  P       1.25165        2.07949        0.34008
  C       2.66959        1.71023       -0.83790
  H       2.79390        2.51637       -1.56959
  H       3.60209        1.65246       -0.26420
  C       0.48761        3.63672       -0.47398
  C       0.04156        3.20665       -1.87993
  H      -0.38403        4.07763       -2.39430
  H      -0.72864        2.43323       -1.84100
  H       0.86461        2.83377       -2.49782
  C       1.45344        4.81951       -0.59942
  H       1.01773        5.56228       -1.27973
  H       2.43079        4.54397       -1.00726
  H       1.60921        5.32172        0.35848
  C      -0.75617        4.11587        0.28149
  H      -0.52987        4.47162        1.28857
  H      -1.52005        3.33972        0.35731
  H      -1.20206        4.95409       -0.26865
  C       2.16380        2.56557        1.94255
  C       2.74057        1.25408        2.48520
  H       3.45202        0.78990        1.79375
  H       1.95322        0.53006        2.69863
  H       3.27851        1.45458        3.42034
  C       3.32029        3.55766        1.78589
  H       3.84926        3.63611        2.74460
  H       2.99176        4.56208        1.51916
  H       4.05728        3.23239        1.04471
  C       1.15195        3.10417        2.95743
  H       1.60845        3.12357        3.95498
  H       0.25569        2.47565        3.01512
  H       0.84262        4.12647        2.72467
  H      -1.28883        1.33990        0.68802
  B      -2.23175        0.75151        0.05163
  O      -3.31695        0.36919        0.86564
  O      -2.73024        1.17458       -1.19838
  C      -4.43390        0.47156        0.09088
  C      -4.07722        0.96158       -1.16493
  C      -5.74031        0.15115        0.40687
  C      -5.01017        1.15441       -2.16597
  H      -6.00531       -0.23426        1.38601
  C      -6.69453        0.34669       -0.59830
  C      -6.33752        0.83710       -1.85574
  H      -4.71962        1.53003       -3.14166
  H      -7.73422        0.10851       -0.39401
  H      -7.10442        0.97352       -2.61252
  H      -0.01229        0.25434       -1.55420
     89
TS2
  Ni      0.34356        0.08787       -0.49199
  B      -0.75543       -0.01328        1.05218
  N      -1.67035        1.01367        1.49157
  N      -1.17220       -1.23018        1.70807
  C      -2.61837        0.42019        2.32047
  C      -3.75003        0.95318        2.91966
  H      -3.99509        2.00538        2.80385
  C      -4.57157        0.10114        3.66768
  H      -5.46036        0.50334        4.14561
  C      -4.26540       -1.25131        3.80391
  H      -4.91698       -1.89413        4.38915
  C      -3.12867       -1.79925        3.19804
  H      -2.89466       -2.85536        3.29955
  C      -2.30829       -0.96061        2.45557
  P      -0.51448       -2.07032       -0.70718
  C      -0.81284       -2.49518        1.10626
  H      -1.60991       -3.23432        1.23600
  H       0.10201       -2.90354        1.54423
  C       0.60354       -3.46629       -1.39030
  C       1.56828       -3.91684       -0.28576
  H       1.06574       -4.54866        0.45404
  H       2.04951       -3.07945        0.21951
  H       2.36244       -4.52218       -0.74173
  C      -0.10960       -4.72182       -1.89490
  H       0.65361       -5.44632       -2.20744
  H      -0.74510       -4.53325       -2.76299
  H      -0.70860       -5.20103       -1.11535
  C       1.40478       -2.85061       -2.54409
  H       2.03412       -2.02826       -2.19679
  H       0.75612       -2.46955       -3.33995
  H       2.05793       -3.61516       -2.98413
  C      -2.25865       -2.24291       -1.46053
  C      -3.00628       -3.55746       -1.20843
  H      -3.04351       -3.82299       -0.14695
  H      -2.60056       -4.40365       -1.76097
  H      -4.04635       -3.42918       -1.53446
  C      -3.11153       -1.12922       -0.83997
  H      -4.04294       -1.02734       -1.41112
  H      -2.59219       -0.16961       -0.85198
  H      -3.38643       -1.35535        0.19417
  C      -2.12929       -2.00330       -2.96765
  H      -1.62547       -2.82967       -3.47644
  H      -1.57407       -1.08687       -3.18255
  H      -3.12716       -1.90415       -3.41337
  P      -0.57593        2.19900       -0.64053
  C      -1.94071        2.15465        0.65038
  H      -1.99748        3.09648        1.20785
  H      -2.90451        2.01417        0.14180
  C       0.54477        3.57022        0.07714
  C       0.91360        3.11837        1.49827
  H       1.57494        3.87187        1.94397
  H       1.45000        2.16921        1.49466
  H       0.04037        3.02135        2.15072
  C      -0.12006        4.94590        0.17273
  H       0.55914        5.62651        0.70208
  H      -1.05947        4.93146        0.73524
  H      -0.30987        5.38745       -0.80868
  C       1.83073        3.70557       -0.74828
  H       1.67066        4.25073       -1.68020
  H       2.27886        2.73937       -0.97916
  H       2.56884        4.27079       -0.16532
  C      -1.45988        2.89080       -2.18351
  C      -2.09578        1.69357       -2.89223
  H      -2.88203        1.22533       -2.29489
  H      -1.34334        0.93529       -3.12401
  H      -2.55401        2.02631       -3.83239
  C      -2.56071        3.91671       -1.89357
  H      -3.00456        4.23615       -2.84530
  H      -2.19479        4.81161       -1.38958
  H      -3.37233        3.49630       -1.29213
  C      -0.42628        3.49437       -3.13874
  H      -0.89943        3.66957       -4.11292
  H       0.42239        2.82063       -3.30092
  H      -0.04415        4.45607       -2.78905
  H       1.71691        0.16280       -1.34531
  B       2.30841        0.01209       -0.16744
  O       3.05203       -1.19208       -0.00754
  O       3.13863        1.08495        0.26820
  C       4.22989       -0.85435        0.58326
  C       4.28105        0.52911        0.75071
  C       5.26555       -1.67641        0.98277
  C       5.36986        1.15375        1.32719
  H       5.21637       -2.75197        0.84586
  C       6.37613       -1.05336        1.56766
  C       6.42691        0.32999        1.73630
  H       5.39750        2.23132        1.45296
  H       7.21265       -1.66342        1.89596
  H       7.30231        0.78106        2.19445
  H       0.94015        0.03143        0.89921
     89
Complex 4
  Ni      0.02072       -0.00002       -0.00033
  B      -1.89474       -0.00029       -0.00037
  N      -2.77931        1.12691       -0.10353
  N      -2.77916       -1.12754        0.10360
  C      -4.09562        0.70701       -0.07200
  C      -5.28933        1.41247       -0.14812
  H      -5.29036        2.49269       -0.26485
  C      -6.48612        0.69354       -0.07239
  H      -7.43097        1.22650       -0.12986
  C      -6.48602       -0.69436        0.07607
  H      -7.43078       -1.22736        0.13447
  C      -5.28912       -1.41323        0.15062
  H      -5.28998       -2.49344        0.26737
  C      -4.09552       -0.70771        0.07331
  P      -0.41569       -2.20639        0.04233
  C      -2.25501       -2.43746        0.32554
  H      -2.67317       -3.18961       -0.35458
  H      -2.44340       -2.77454        1.35083
  C       0.29427       -3.26075        1.45378
  C       0.19438       -2.36850        2.69872
  H      -0.83293       -2.03671        2.89134
  H       0.82253       -1.47851        2.60378
  H       0.52968       -2.93428        3.57676
  C      -0.49414       -4.55364        1.71055
  H      -0.00212       -5.09158        2.53026
  H      -0.50806       -5.22387        0.84909
  H      -1.52600       -4.37803        2.02532
  C       1.75641       -3.63384        1.21130
  H       2.37368       -2.77012        0.95993
  H       1.85590       -4.37313        0.41030
  H       2.15629       -4.09137        2.12505
  C      -0.16005       -2.98846       -1.66218
  C      -0.47999       -4.48355       -1.70004
  H      -1.48094       -4.71700       -1.32305
  H       0.25037       -5.07077       -1.13691
  H      -0.43898       -4.82813       -2.74073
  C      -1.09961       -2.23165       -2.61234
  H      -0.93901       -2.59872       -3.63350
  H      -0.89135       -1.15646       -2.60102
  H      -2.15828       -2.37367       -2.37437
  C       1.27673       -2.76433       -2.13989
  H       2.01904       -3.24230       -1.49918
  H       1.52218       -1.70149       -2.18837
  H       1.37893       -3.18408       -3.14856
  P      -0.41606        2.20638       -0.04216
  C      -2.25554        2.43709       -0.32471
  H      -2.67374        3.18864        0.35606
  H      -2.44425        2.77484       -1.34971
  C      -0.15976        2.98750        1.66256
  C      -1.09839        2.22971        2.61284
  H      -0.93700        2.59587        3.63420
  H      -0.89001        1.15456        2.60036
  H      -2.15727        2.37184        2.37583
  C      -0.48030        4.48243        1.70165
  H      -0.43892        4.82632        2.74255
  H      -1.48152        4.71574        1.32528
  H       0.24953        5.07036        1.13855
  C       1.27750        2.76357        2.13900
  H       2.01913        3.24187        1.49775
  H       1.52321        1.70076        2.18694
  H       1.38050        3.18306        3.14769
  C       0.29275        3.26198       -1.45334
  C       0.19233        2.37045       -2.69878
  H      -0.83500        2.03857       -2.89118
  H       0.82059        1.48046       -2.60461
  H       0.52719        2.93672       -3.57667
  C      -0.49620        4.55481       -1.70872
  H      -0.00509        5.09320       -2.52867
  H      -0.50928        5.22462       -0.84692
  H      -1.52838        4.37930       -2.02249
  C       1.75491        3.63558       -1.21178
  H       2.15367        4.09434       -2.12541
  H       2.37292        2.77195       -0.96194
  H       1.85475        4.37406       -0.41008
  H       1.44216        0.09142       -1.03107
  B       2.20685        0.00032       -0.00235
  O       3.09891       -1.16285       -0.13735
  O       3.09888        1.16350        0.13248
  C       4.36391       -0.69649       -0.07836
  C       4.36390        0.69696        0.07539
  C       5.54351       -1.41254       -0.15228
  C       5.54349        1.41286        0.15088
  H       5.53194       -2.49205       -0.26972
  C       6.74659       -0.69138       -0.07385
  C       6.74659        0.69155        0.07412
  H       5.53190        2.49238        0.26825
  H       7.69039       -1.22672       -0.13039
  H       7.69038        1.22676        0.13195
  H       1.44321       -0.09098        1.02755
     55
Model Complex 3 cis
  Ni      0.20553        1.21654       -0.12812
  B      -1.06165       -0.30984       -0.04611
  P       2.17869        2.07562        0.03692
  P      -1.39265        2.69601       -0.12274
  N      -1.76631       -0.95726       -1.13544
  N      -1.84412       -0.70456        1.11248
  C       2.86501        1.86794        1.72821
  C       2.48997        3.87097       -0.24652
  C      -2.99080        2.25863       -0.91670
  H      -3.38995        1.35289       -0.45225
  H      -3.72440        3.06660       -0.82170
  C      -4.85434       -2.97853       -0.58051
  H      -5.61882       -3.56503       -1.08246
  C       3.51007        1.34434       -0.99753
  H       3.22790        1.39949       -2.05309
  H       4.46250        1.86588       -0.85361
  C      -2.86978       -1.64317       -0.67140
  C      -1.13334        4.39037       -0.79808
  C      -3.83774       -2.38948       -1.33533
  H      -3.79958       -2.51139       -2.41471
  C      -3.93259       -2.07778        1.48077
  H      -3.96707       -1.96136        2.56096
  C      -2.91789       -1.48707        0.73563
  C      -1.93476        3.06740        1.59374
  C      -4.90099       -2.82537        0.80711
  H      -5.70087       -3.29454        1.37319
  H      -0.30810        4.87987       -0.27379
  H      -2.03237        5.00903       -0.69855
  H      -0.86807        4.32353       -1.85784
  H      -2.26966        2.13949        2.06647
  H      -2.75333        3.79506        1.61309
  H      -1.09148        3.45968        2.16995
  H       1.88915        4.46292        0.45028
  H       2.19782        4.14131       -1.26585
  H       3.54597        4.12533       -0.10027
  H       2.23607        2.40420        2.44552
  H       2.84708        0.80651        1.98924
  H       3.89014        2.24787        1.79712
  C       2.25307       -2.21064        0.67119
  C       2.22000       -2.25765       -0.72429
  C       3.01339       -3.09574        1.41196
  C       2.94712       -3.19333       -1.43670
  C       3.75419       -4.04687        0.69867
  H       3.03070       -3.05001        2.49633
  C       3.72141       -4.09471       -0.69493
  H       2.91513       -3.22168       -2.52128
  H       4.36506       -4.76025        1.24428
  H       4.30708       -4.84507       -1.21812
  B       0.92569       -0.56041       -0.05322
  O       1.40646       -1.27532       -1.19063
  O       1.46193       -1.19480        1.10754
  H      -2.82865        2.04703       -1.97775
  H      -1.64855       -0.51818        2.08203
  H      -1.50678       -0.97625       -2.10769
  H       3.64123        0.28866       -0.74453
     55
Model Complex 3 trans
  Ni     -0.06391        0.00737       -0.07630
  B       1.93537        0.00869       -0.04860
  P      -0.00832        2.13623        0.01861
  P      -0.01330       -2.12276       -0.06487
  N       2.87734        0.06142       -1.15510
  N       2.82845       -0.05646        1.09886
  C       0.81552        2.80988        1.51157
  C      -1.58059        3.09129        0.02262
  C       1.23290       -2.99475       -1.09238
  H       2.23841       -2.69740       -0.78601
  H       1.12818       -4.08112       -1.00151
  C       6.57985        0.01682       -0.64593
  H       7.53502        0.03775       -1.16344
  C       0.89205        2.95420       -1.35414
  H       0.43508        2.66767       -2.30632
  H       0.85802        4.04442       -1.25670
  C       4.18593        0.03065       -0.70662
  C      -1.52584       -3.07384       -0.50213
  C       5.39647        0.05764       -1.38895
  H       5.42014        0.11115       -2.47452
  C       5.33586       -0.08029        1.43975
  H       5.31321       -0.13326        2.52544
  C       4.15608       -0.04153        0.70647
  C       0.34997       -2.74826        1.61856
  C       6.55021       -0.05135        0.74779
  H       7.48239       -0.08186        1.30514
  H      -2.33684       -2.80991        0.18311
  H      -1.35334       -4.15444       -0.44997
  H      -1.84175       -2.81129       -1.51597
  H       1.34279       -2.40418        1.92051
  H       0.32193       -3.84252        1.64710
  H      -0.38695       -2.34985        2.32174
  H      -2.18299        2.80004        0.88851
  H      -2.15213        2.85608       -0.88009
  H      -1.39820        4.17074        0.06091
  H       0.31308        2.42721        2.40519
  H       1.85615        2.47653        1.53150
  H       0.77909        3.90435        1.52432
  C      -4.13748       -0.05452        0.69551
  C      -4.16473        0.04448       -0.69509
  C      -5.29736       -0.10683        1.44548
  C      -5.35374        0.09285       -1.39822
  C      -6.50808       -0.05816        0.74316
  H      -5.26459       -0.18300        2.52784
  C      -6.53549        0.03997       -0.64844
  H      -5.36430        0.16866       -2.48105
  H      -7.44302       -0.09731        1.29476
  H      -7.49156        0.07538       -1.16286
  B      -2.02243       -0.00274       -0.04312
  O      -2.88722        0.07919       -1.16662
  O      -2.84128       -0.08603        1.11585
  H       1.10183       -2.71289       -2.14150
  H       2.57737       -0.08787        2.07315
  H       2.66878        0.10255       -2.13886
  H       1.93154        2.61645       -1.35584
     57
Model Complex trans 3·H2
  Ni      0.03308        0.01583       -0.63162
  B       1.96947        0.01502       -0.34092
  O       2.59416       -0.02626        0.93796
  O       3.00463        0.04688       -1.30984
  C       3.94246       -0.02523        0.73034
  C       4.96596       -0.06427        1.65802
  H       4.75980       -0.09999        2.72314
  C       6.27315       -0.05555        1.15632
  H       7.10730       -0.08536        1.85130
  C       6.52308       -0.00948       -0.21599
  H       7.54923       -0.00385       -0.57198
  C       5.47742        0.02984       -1.14645
  H       5.66186        0.06494       -2.21543
  C       4.19095        0.01978       -0.64064
  B      -1.93085        0.00886       -0.32986
  N      -3.02335        0.01815       -1.28500
  N      -2.64225       -0.01190        0.93963
  C      -4.25114        0.00131       -0.64792
  C      -5.54902       -0.00016       -1.14488
  H      -5.73289        0.01469       -2.21622
  C      -6.60970       -0.02234       -0.23488
  H      -7.63056       -0.02419       -0.60671
  C      -6.37500       -0.04208        1.14084
  H      -7.21428       -0.05937        1.83052
  C      -5.07210       -0.04009        1.64707
  H      -4.88893       -0.05540        2.71855
  C      -4.01359       -0.01786        0.74736
  P       0.02207       -2.04641       -0.07786
  C      -1.40520       -3.10291       -0.55018
  H      -1.25110       -4.14299       -0.24321
  H      -2.31775       -2.72123       -0.08563
  C       0.10705       -2.30243        1.73348
  H      -0.77710       -1.86162        2.20166
  H       0.15024       -3.36723        1.98616
  H       0.99578       -1.79471        2.11739
  C       1.41051       -3.10201       -0.66526
  H       1.26927       -4.14986       -0.37878
  H       1.48187       -3.03547       -1.75497
  H       2.35498       -2.74582       -0.24397
  P       0.01323        2.06729       -0.04260
  C      -1.41846        3.12489       -0.49894
  H      -1.26989        4.16045       -0.17449
  H      -1.55083        3.10497       -1.58500
  C       0.09296        2.29345        1.77293
  H      -0.78731        1.83542        2.23205
  H       0.12480        3.35412        2.04423
  H       0.98609        1.78907        2.15123
  C       1.39723        3.13969       -0.60975
  H       1.46966        3.09274       -1.70045
  H       1.25108        4.18160       -0.30466
  H       2.34334        2.78012       -0.19507
  H       0.45102        0.03330       -2.30835
  H      -0.35731        0.02999       -2.31981
  H      -1.53876       -3.06599       -1.63563
  H      -2.32979        2.73144       -0.04176
  H      -2.96158        0.03232       -2.28924
  H      -2.24759       -0.02394        1.86527
     57
Model Complex trans TS1
  Ni     -0.05656        0.28183       -0.39645
  B      -1.96717       -0.06333       -0.52770
  O      -3.03348        0.80299       -0.19470
  O      -2.53128       -1.32337       -0.86358
  C      -4.18709        0.08466       -0.30353
  C      -5.48765        0.48697       -0.06595
  H      -5.71578        1.50002        0.24970
  C      -6.48860       -0.47437       -0.25229
  H      -7.52483       -0.20065       -0.07615
  C      -6.18186       -1.77348       -0.65964
  H      -6.98303       -2.49434       -0.79450
  C      -4.86029       -2.16946       -0.89815
  H      -4.61034       -3.17676       -1.21579
  C      -3.88073       -1.21249       -0.71060
  B       1.91308       -0.04375       -0.54148
  N       2.57345       -1.23428       -1.04273
  N       3.02502        0.72964       -0.02468
  C       3.93864       -1.17739       -0.82779
  C       4.95883       -2.07256       -1.12634
  H       4.74370       -3.01269       -1.62763
  C       6.26516       -1.73256       -0.76563
  H       7.07584       -2.42002       -0.99035
  C       6.54167       -0.52556       -0.12068
  H       7.56498       -0.28354        0.15236
  C       5.52065        0.38006        0.17831
  H       5.73627        1.32077        0.67854
  C       4.21999        0.04933       -0.18284
  P      -0.00811        2.48098       -0.04516
  C       1.09247        3.42489       -1.17952
  H       1.10937        4.49554       -0.94532
  H       2.11040        3.02764       -1.14143
  C       0.59134        3.05569        1.60178
  H       1.57391        2.63313        1.83086
  H       0.65727        4.14862        1.65591
  H      -0.10504        2.71023        2.37244
  C      -1.53574        3.49416       -0.18150
  H      -1.32813        4.55540       -0.00210
  H      -1.96335        3.37619       -1.18106
  H      -2.27904        3.13941        0.53532
  P      -0.03844       -1.03280        1.29933
  C       0.02435       -2.82335        0.91535
  H      -0.03830       -3.43512        1.82180
  H      -0.80957       -3.06564        0.25077
  C       1.33399       -0.85747        2.50810
  H       2.28717       -1.07809        2.02129
  H       1.19971       -1.53012        3.36207
  H       1.36804        0.17525        2.86743
  C      -1.48428       -0.96377        2.43679
  H      -2.38904       -1.28567        1.91296
  H      -1.33649       -1.61076        3.30825
  H      -1.63616        0.06465        2.77719
  H      -0.49916        0.00458       -1.81378
  H       0.54539        0.04894       -1.75593
  H       0.73057        3.29237       -2.20421
  H       0.96143       -3.04435        0.39723
  H       2.14874       -2.01222       -1.52062
  H       3.00152        1.61441        0.45175
     57
Model Complex trans Int 1
  Ni     -0.38282       -1.19666       -0.44031
  B       1.50654       -0.75226       -0.70745
  O       2.58651       -1.25530        0.07497
  O       1.95352        0.44937       -1.33901
  C       3.59518       -0.34771       -0.02127
  C       4.83077       -0.35865        0.59786
  H       5.11899       -1.16718        1.26204
  C       5.68626        0.71646        0.32428
  H       6.66709        0.74377        0.78982
  C       5.30279        1.74927       -0.53069
  H       5.98953        2.56861       -0.72176
  C       4.04715        1.75234       -1.15192
  H       3.74066        2.55029       -1.82101
  C       3.21208        0.68647       -0.87725
  B      -1.33674        0.67968       -0.99806
  N      -0.58165        1.89985       -1.06510
  N      -2.64152        1.09624       -0.54366
  C      -1.34972        2.95560       -0.61909
  C      -1.04766        4.30224       -0.44821
  H      -0.05893        4.68199       -0.69132
  C      -2.04629        5.14881        0.03767
  H      -1.82863        6.20427        0.17476
  C      -3.31669        4.65928        0.34888
  H      -4.07710        5.33790        0.72489
  C      -3.62615        3.30677        0.18662
  H      -4.61398        2.92568        0.43267
  C      -2.63743        2.45821       -0.29793
  P      -1.61357       -3.02014       -0.61556
  C      -2.70021       -3.14237       -2.09439
  H      -3.22442       -4.10312       -2.15241
  H      -3.43914       -2.33496       -2.07205
  C      -2.79925       -3.49832        0.70975
  H      -3.56592       -2.72434        0.81207
  H      -3.29326       -4.45176        0.48986
  H      -2.27622       -3.59013        1.66647
  C      -0.62680       -4.56385       -0.76740
  H      -1.25777       -5.45245       -0.88332
  H       0.03897       -4.47829       -1.63115
  H      -0.00016       -4.68010        0.12211
  P      -0.21845       -0.60633        1.60139
  C       0.74595        0.89509        2.03372
  H       0.66917        1.12680        3.10141
  H       1.80084        0.74560        1.78682
  C      -1.78378       -0.26731        2.50442
  H      -2.26126        0.61808        2.07640
  H      -1.59968       -0.09249        3.57024
  H      -2.46674       -1.11363        2.39381
  C       0.57757       -1.86231        2.67878
  H       1.56938       -2.07907        2.27299
  H       0.67166       -1.51471        3.71351
  H      -0.00727       -2.78688        2.66264
  H       0.82372       -1.63008       -1.41504
  H      -1.12524       -0.35235       -1.67805
  H      -2.09210       -3.01006       -2.99430
  H       0.37370        1.74401        1.45449
  H       0.39477        1.98096       -1.30235
  H      -3.46120        0.53451       -0.38487
     57
Model Complex trans Int 1'
  Ni     -0.08177       -0.89459       -0.02138
  B       1.53269        0.42276        0.76097
  N       2.89696        0.09093        1.08002
  N       1.60528        1.74766        0.21746
  C       3.72793        1.13512        0.71009
  C       5.10752        1.28180        0.79315
  H       5.72566        0.49378        1.21544
  C       5.67556        2.46652        0.32015
  H       6.75205        2.60093        0.37676
  C       4.88032        3.47763       -0.22467
  H       5.34579        4.38938       -0.58834
  C       3.49421        3.33687       -0.31078
  H       2.87538        4.12407       -0.73281
  C       2.92044        2.16205        0.16314
  P       1.25802       -2.31800       -0.99792
  C       2.29488       -1.63541       -2.35108
  H       2.92226       -2.39927       -2.82435
  H       1.64345       -1.18578       -3.10647
  C       0.38745       -3.68765       -1.86684
  H      -0.36863       -3.26667       -2.53592
  H       1.07589       -4.31086       -2.44931
  H      -0.12260       -4.32041       -1.13383
  C       2.51191       -3.27492       -0.04828
  H       2.99091       -4.03851       -0.67096
  H       3.28511       -2.59703        0.32302
  H       2.03840       -3.75961        0.81089
  P      -1.57850       -2.00674        1.04472
  C      -2.55787       -1.10992        2.31495
  H      -3.25948       -1.77115        2.83563
  H      -1.87773       -0.66100        3.04520
  C      -2.91069       -2.79521        0.05715
  H      -3.45060       -2.01476       -0.48496
  H      -3.60934       -3.35609        0.68809
  H      -2.46879       -3.47291       -0.67922
  C      -0.97618       -3.44138        2.03225
  H      -0.22643       -3.10080        2.75304
  H      -1.79135       -3.93583        2.57327
  H      -0.50312       -4.17200        1.36894
  H      -0.35124        0.08138       -1.24720
  B      -1.39580        0.46521       -0.52744
  O      -1.36711        1.77893        0.03166
  O      -2.69279        0.25711       -1.07469
  C      -2.62303        2.28544       -0.09952
  C      -3.42677        1.36239       -0.77087
  C      -3.11619        3.50048        0.33562
  C      -4.75907        1.61572       -1.03667
  H      -2.48253        4.20903        0.85951
  C      -4.46528        3.76767        0.06938
  C      -5.26863        2.84599       -0.60159
  H      -5.37551        0.89135       -1.55947
  H      -4.89173        4.71201        0.39493
  H      -6.31113        3.08409       -0.79171
  H       0.53154       -0.10325        1.30039
  H      -3.12053       -0.30047        1.83991
  H       2.93238       -0.84391       -1.94606
  H       3.25393       -0.72437        1.54880
  H       0.83467        2.31099       -0.10580
     57
Model Complex trans TS2
  Ni     -0.09092       -1.05390       -0.15123
  B       1.28598        0.29225        0.13597
  N       2.39433        0.22264        1.06738
  N       1.48537        1.55908       -0.52243
  C       3.16959        1.36803        0.97757
  C       4.31397        1.75657        1.66176
  H       4.74932        1.11631        2.42486
  C       4.88612        2.99302        1.34899
  H       5.78001        3.31506        1.87580
  C       4.32319        3.81670        0.37300
  H       4.78389        4.77442        0.14725
  C       3.17364        3.42931       -0.32102
  H       2.73520        4.07161       -1.08030
  C       2.59910        2.20117       -0.01497
  P       1.40497       -2.20370       -1.16081
  C       2.33631       -1.35081       -2.48750
  H       3.00432       -2.03884       -3.01634
  H       1.62646       -0.91688       -3.19817
  C       0.73378       -3.65309       -2.07113
  H      -0.04685       -3.31373       -2.75849
  H       1.51434       -4.16858       -2.64132
  H       0.28401       -4.35978       -1.36853
  C       2.74673       -2.95701       -0.16811
  H       3.39207       -3.59067       -0.78535
  H       3.34832       -2.15925        0.27468
  H       2.31686       -3.55887        0.63747
  P      -1.34500       -2.50380        1.00408
  C      -2.01772       -1.75417        2.53660
  H      -2.63274       -2.45923        3.10688
  H      -1.18952       -1.40818        3.16208
  C      -2.86221       -3.16328        0.21045
  H      -3.48582       -2.31542       -0.08665
  H      -3.43120       -3.81603        0.88165
  H      -2.59349       -3.72078       -0.69208
  C      -0.57400       -4.03698        1.66617
  H       0.29773       -3.77854        2.27512
  H      -1.27810       -4.60337        2.28602
  H      -0.24166       -4.68015        0.84588
  H      -1.21452       -0.66121       -1.43554
  B      -1.56723        0.27626       -0.65437
  O      -1.37474        1.61100       -1.15749
  O      -2.88842        0.21241       -0.08813
  C      -2.45185        2.32744       -0.74390
  C      -3.36456        1.48473       -0.10155
  C      -2.69862        3.67763       -0.90009
  C      -4.55631        1.96178        0.40910
  H      -1.98321        4.32308       -1.39982
  C      -3.90600        4.17046       -0.38554
  C      -4.81501        3.33103        0.25497
  H      -5.25735        1.29818        0.90572
  H      -4.13312        5.22761       -0.48851
  H      -5.74171        3.74207        0.64501
  H      -0.55800        0.19048        0.54949
  H      -2.61972       -0.88460        2.25930
  H       2.92131       -0.53382       -2.05751
  H       2.59332       -0.49060        1.74857
  H       0.84275        2.00441       -1.15820
     57
Model Complex trans 4
  Ni     -0.07307       -1.04249       -0.12678
  B       1.34645        0.27204        0.10329
  N       2.47795        0.19619        1.00531
  N       1.51634        1.55110       -0.53755
  C       3.22974        1.35856        0.92993
  C       4.37600        1.75469        1.60663
  H       4.83561        1.10628        2.34838
  C       4.91711        3.01013        1.31557
  H       5.81147        3.33900        1.83736
  C       4.32210        3.84455        0.36799
  H       4.75845        4.81748        0.15948
  C       3.17081        3.44936       -0.31845
  H       2.70667        4.10065       -1.05439
  C       2.62683        2.20225       -0.03376
  P       1.39461       -2.23120       -1.12246
  C       2.37349       -1.41860       -2.43968
  H       2.99332       -2.14159       -2.98038
  H       1.69025       -0.93161       -3.14174
  C       0.65641       -3.63910       -2.04474
  H      -0.09556       -3.25591       -2.74070
  H       1.41602       -4.19374       -2.60620
  H       0.16108       -4.32170       -1.34939
  C       2.69127       -3.05480       -0.12576
  H       3.30472       -3.71604       -0.74652
  H       3.33451       -2.29208        0.31981
  H       2.23187       -3.63887        0.67639
  P      -1.36577       -2.50372        0.97969
  C      -2.07030       -1.75921        2.49916
  H      -2.70107       -2.46558        3.05003
  H      -1.25496       -1.42176        3.14579
  C      -2.86239       -3.15001        0.13908
  H      -3.47727       -2.29642       -0.15992
  H      -3.44817       -3.81208        0.78619
  H      -2.57173       -3.69363       -0.76521
  C      -0.61246       -4.04028        1.65151
  H       0.24442       -3.78324        2.28157
  H      -1.33228       -4.60637        2.25307
  H      -0.26166       -4.68289        0.83877
  H      -1.20226       -0.60495       -1.42078
  B      -1.54891        0.31081       -0.61387
  O      -1.35705        1.65885       -1.09934
  O      -2.89299        0.23267       -0.08715
  C      -2.45142        2.35879       -0.70791
  C      -3.37570        1.50105       -0.10092
  C      -2.70623        3.70858       -0.85534
  C      -4.58530        1.96388        0.38017
  H      -1.98211        4.36550       -1.32691
  C      -3.93214        4.18658       -0.37025
  C      -4.85184        3.33294        0.23429
  H      -5.29475        1.28893        0.84890
  H      -4.16451        5.24314       -0.46789
  H      -5.79294        3.73149        0.60232
  H      -0.62800        0.19214        0.55780
  H      -2.66165       -0.88547        2.21263
  H       3.01332       -0.64737       -2.00337
  H       2.69050       -0.51843        1.68087
  H       0.84694        2.00495       -1.13930
