116
A_CAT
  Ni      2.76876        9.04253       10.17354
  P       0.63844        9.66974       10.09758
  P       4.96407        8.79834       10.48290
  O      -0.28942        9.90334        7.24046
  O       0.96518        6.71416        9.55956
  O       1.17166       12.55704       10.90715
  O       2.51315        8.93774       12.09708
  O      -2.38162       10.13803        9.73095
  C      -1.04974        9.70408        6.08633
  C      -0.69089        8.45145        9.65487
  C       1.39715        9.42692       12.61321
  C       3.08687        9.26030        8.30312
  C       0.35122        9.89694       11.84070
  H      -0.59610       10.23222       12.25469
  C      -3.41929       10.55871       10.55617
  C      -0.73072       13.61840       12.03462
  H      -1.43042       13.22409       11.30136
  C      -2.06266        8.78524        9.62912
  C      -0.24149       13.57612        7.66583
  H      -0.43932       14.48451        7.09850
  C      -0.17859       11.16340        7.79575
  C      -0.40817        9.12154        4.98721
  H       0.65832        8.91547        5.04684
  C       1.31320        5.56899       10.27885
  C       1.55436       13.83972       12.86354
  H       2.61153       13.61022       12.74809
  C       0.64308       13.35669       11.91265
  C       0.27619       11.20391        9.13734
  C       0.53088       12.48322        9.67437
  C      -3.78102        9.89067       11.73675
  H      -3.27797        8.96860       12.01898
  C       2.09889        8.47048       14.82411
  H       2.73130        7.78343       14.26619
  C       3.66705       10.71424        6.40698
  H       3.89290       11.71212        6.02755
  C       6.02332        7.78097        9.31617
  H       6.84084        7.35033        9.91534
  H       5.39582        6.94627        8.97517
  C       1.32489        9.40526       14.10651
  C      -2.71022        6.48420        9.30385
  H      -3.48182        5.73153        9.15025
  C      -0.44961       12.32855        7.06581
  H      -0.79687       12.25394        6.03859
  C      -0.37805        7.08102        9.53165
  C       5.39548        8.06812       12.14217
  H       6.47908        8.18749       12.30247
  H       4.86169        8.67149       12.88583
  C      -4.04436       11.76018       10.18821
  H      -3.73155       12.25985        9.27328
  C       3.38420       10.53595        7.77200
  H       3.38998       11.40856        8.42762
  C      -2.42320        9.98791        6.06549
  H      -2.89607       10.42431        6.94242
  C       3.07129        8.16978        7.40607
  H       2.82372        7.17401        7.77163
  C      -1.16088        8.82040        3.84392
  H      -0.66954        8.36589        2.98432
  C      -1.18414       14.38170       13.11914
  H      -2.25134       14.57902       13.21626
  C       0.45952       10.25363       16.22502
  H      -0.16820       10.96147       16.76617
  C      -1.36707        6.10192        9.35038
  H      -1.07532        5.05928        9.24826
  C       2.62172        3.53888       10.38482
  H       3.29671        2.82815        9.90931
  C       6.60228        8.52530        8.09895
  H       7.15446        7.81681        7.46515
  H       7.30479        9.31093        8.40702
  H       5.81381        8.98117        7.49032
  C       5.80977       10.45941       10.52535
  H       6.87556       10.31291       10.76160
  H       5.74914       10.86370        9.50568
  C       0.26081       13.66440        8.96582
  H       0.46937       14.62481        9.43166
  C      -3.15899        9.68871        4.91182
  H      -4.22685        9.90375        4.88756
  C      -0.28518       14.87478       14.07526
  H      -0.64634       15.46589       14.91545
  C      -5.42629       11.63253       12.18695
  H      -6.20840       12.04725       12.82072
  C       2.18235        4.65836        9.66448
  H       2.49951        4.83261        8.63832
  C      -4.78959       10.43523       12.54286
  H      -5.06953        9.91952       13.46069
  C       3.65943        9.61645        5.53416
  H       3.88722        9.75039        4.47644
  C       0.87475        5.37526       11.59800
  H       0.21359        6.10460       12.06083
  C       3.35576        8.34295        6.04109
  H       3.34346        7.47950        5.37287
  C      -2.53306        9.10529        3.79999
  H      -3.11221        8.87154        2.90776
  C       1.31574        4.24764       12.30118
  H       0.98231        4.09613       13.32714
  C       0.50848       10.30160       14.82720
  H      -0.06461       11.05718       14.29227
  C      -5.04502       12.29312       11.00975
  H      -5.53047       13.22523       10.72282
  C       1.08349       14.59601       13.94271
  H       1.79199       14.96930       14.68127
  C       5.15484       11.43922       11.51655
  H       5.66015       12.41456       11.47068
  H       5.21743       11.07399       12.54962
  H       4.09390       11.58310       11.27596
  C       2.04323        8.41908       16.22161
  H       2.64119        7.68376       16.76046
  C      -3.06932        7.82931        9.44223
  H      -4.11047        8.14235        9.40842
  C       1.22282        9.31006       16.92854
  H       1.18363        9.27469       18.01711
  C       2.18883        3.32712       11.70116
  H       2.52896        2.45395       12.25577
  C       4.97304        6.59518       12.27914
  H       5.47662        5.95236       11.54392
  H       3.89035        6.49505       12.14137
  H       5.22968        6.21864       13.27963
100
A_Ct1
  Ni      1.85284       -0.25638       -0.43864
  P      -0.32840       -0.09411       -0.04636
  O      -1.63418       -2.77577       -0.48269
  O       1.52328       -1.29111        1.97495
  O      -1.23964        1.54562       -2.40948
  O       1.93976        1.54624        0.30035
  O      -3.14163       -0.55935        1.15395
  C      -2.29879       -3.99099       -0.28413
  C      -0.81118       -0.92915        1.53461
  C       0.81811        2.20248        0.54186
  C       1.70667       -1.96207       -1.29998
  C      -0.43126        1.62856        0.38900
  H      -1.36371        2.12364        0.64612
  C      -4.10456        0.34956        1.58260
  C      -3.23491        2.93847       -2.09001
  H      -3.76360        2.13067       -1.58856
  C      -2.13422       -0.97722        2.02093
  C      -3.41964       -1.26740       -3.34702
  H      -4.13473       -1.54012       -4.12188
  C      -2.10481       -1.87179       -1.41076
  C      -1.59227       -5.16787       -0.55469
  H      -0.58864       -5.10053       -0.96904
  C       2.49675       -0.88909        2.90329
  C      -1.23122        3.77606       -3.20621
  H      -0.22005        3.59001       -3.56197
  C      -1.93498        2.73714       -2.57999
  C      -1.55448       -0.56704       -1.33028
  C      -1.92331        0.33987       -2.34798
  C      -3.88117        1.28386        2.60589
  H      -2.93352        1.29555        3.13929
  C       2.23559        3.98760        1.57993
  H       3.02970        3.24608        1.63074
  C       1.28808       -3.27718       -3.32478
  H       0.95045       -3.31927       -4.36133
  C       0.99638        3.60544        1.02655
  C      -1.41872       -1.92327        4.12114
  H      -1.65159       -2.32273        5.10677
  C      -3.03822       -2.22127       -2.39583
  H      -3.44003       -3.23052       -2.42513
  C       0.20083       -1.35984        2.41838
  C      -5.31333        0.33697        0.86942
  H      -5.44936       -0.39092        0.07183
  C       1.27240       -2.05178       -2.63826
  H       0.91823       -1.16018       -3.15798
  C      -3.59176       -4.01901        0.25717
  H      -4.10512       -3.08457        0.47172
  C       2.13983       -3.14130       -0.66277
  H       2.46153       -3.11126        0.37765
  C      -2.20026       -6.40019       -0.27730
  H      -1.65793       -7.32238       -0.48274
  C      -3.83232        4.19651       -2.24856
  H      -4.84002        4.35546       -1.86592
  C       0.17035        5.86904        1.41076
  H      -0.63161        6.60235        1.32776
  C      -0.08852       -1.86395        3.69455
  H       0.72282       -2.19759        4.33697
  C       4.66042       -1.27523        3.90327
  H       5.54795       -1.89631        4.01721
  C      -2.86054        0.01199       -3.34013
  H      -3.11413        0.74783       -4.09946
  C      -4.18767       -5.25901        0.52112
  H      -5.19131       -5.29180        0.94380
  C      -3.14438        5.24331       -2.87792
  H      -3.61616        6.21762       -2.99527
  C      -6.10827        2.19823        2.22044
  H      -6.88769        2.91557        2.47179
  C       3.63313       -1.69309        3.04485
  H       3.70407       -2.62555        2.48885
  C      -4.89318        2.20159        2.91913
  H      -4.72058        2.92867        3.71175
  C       1.73702       -4.44092       -2.68404
  H       1.75984       -5.39061       -3.21886
  C       2.36535        0.31930        3.60189
  H       1.48091        0.93509        3.45769
  C       2.15987       -4.36825       -1.34858
  H       2.50948       -5.26646       -0.83626
  C      -3.49608       -6.45046        0.25576
  H      -3.96346       -7.41115        0.46722
  C       3.39574        0.71832        4.46154
  H       3.30342        1.65924        5.00243
  C      -0.03207        4.56690        0.94068
  H      -0.98162        4.30358        0.47743
  C      -6.30980        1.26549        1.19219
  H      -7.24843        1.25398        0.63935
  C      -1.84111        5.02714       -3.35046
  H      -1.29405        5.83420       -3.83619
  C       2.43394        5.28892        2.05509
  H       3.39610        5.56663        2.48569
  C      -2.45210       -1.47861        3.28937
  H      -3.49100       -1.51267        3.60969
  C       1.40192        6.23475        1.97461
  H       1.55756        7.24984        2.33933
  C       4.54410       -0.07376        4.61535
  H       5.34275        0.24545        5.28309
  C       3.47193        0.29781       -1.66510
  C       3.95169       -0.25184       -0.48783
  H       3.41618       -0.29128       -2.57854
  H       3.30641        1.37067       -1.74463
  H       4.17328        0.38283        0.36885
  H       4.28166       -1.28871       -0.44855
100
A_Cc1
  Ni      2.78646        8.90492       10.65223
  P       0.59506        9.72018       10.45629
  O      -0.15940        9.53155        7.55384
  O       0.79922        6.77030       10.06067
  O       1.03273       12.72495       10.86634
  O       2.48441        9.15054       12.51271
  O      -2.40164       10.28129       10.34904
  C      -1.04968        9.09898        6.57125
  C      -0.79726        8.52704       10.18639
  C       1.40970        9.78998       12.96094
  C       4.51034        8.20804       11.15723
  C       0.37708       10.21129       12.14837
  H      -0.52459       10.68469       12.52465
  C      -3.43399       10.75781       11.15434
  C      -0.77841       14.11738       11.75300
  H      -1.51866       13.58902       11.15632
  C      -2.15085        8.91312       10.27701
  C      -0.29588       13.22405        7.46564
  H      -0.50438       14.03343        6.76770
  C      -0.14712       10.86555        7.95061
  C      -0.53998        8.23909        5.58945
  H       0.52267        8.00413        5.58731
  C       1.17585        5.52673        9.54646
  C       1.54395       14.42106       12.44446
  H       2.58545       14.11842       12.35917
  C       0.57911       13.77380       11.66018
  C       0.25164       11.11190        9.28543
  C       0.44591       12.46780        9.63904
  C      -3.70709       10.22236       12.42275
  H      -3.14192        9.36658       12.78571
  C       2.27829        9.23394       15.24263
  H       2.93943        8.52245       14.75370
  C       6.52886        8.43300       12.50623
  H       7.13071        9.01296       13.20756
  C       1.40396        9.99659       14.44108
  C      -2.89812        6.63076       10.08497
  H      -3.70378        5.89925       10.04580
  C      -0.43418       11.89600        7.04618
  H      -0.73906       11.65622        6.03055
  C      -0.53706        7.14466       10.05538
  C      -4.13586       11.87250       10.67388
  H      -3.89499       12.26541        9.68778
  C       5.29545        8.93852       12.06633
  H       4.93366        9.89091       12.45099
  C      -2.41147        9.43406        6.60675
  H      -2.78632       10.09042        7.38878
  C       4.97107        6.96029       10.70435
  H       4.37911        6.35995       10.01318
  C      -1.41015        7.70559        4.62913
  H      -1.01721        7.03796        3.86341
  C      -1.16134       15.13638       12.63530
  H      -2.21536       15.40092       12.71329
  C       0.58012       11.10120       16.45471
  H      -0.07188       11.84025       16.92006
  C      -1.57098        6.19640       10.01041
  H      -1.33516        5.13872        9.92897
  C       1.32307        3.92617        7.74427
  H       1.07096        3.62487        6.72817
  C       0.15803       13.51882        8.75348
  H       0.31482       14.54564        9.07537
  C      -3.26558        8.90021        5.63385
  H      -4.32467        9.15402        5.65809
  C      -0.20782       15.79872       13.42138
  H      -0.51446       16.58771       14.10627
  C      -5.41789       11.92829       12.74073
  H      -6.19082       12.38192       13.35887
  C       0.84585        5.14786        8.23625
  H       0.22687        5.79871        7.62153
  C      -4.70582       10.81349       13.20714
  H      -4.91839       10.40287       14.19337
  C       6.98253        7.18334       12.05801
  H       7.93824        6.78939       12.40404
  C       1.97583        4.71462       10.35933
  H       2.22178        5.04711       11.36526
  C       6.19737        6.44510       11.16449
  H       6.53346        5.46648       10.81791
  C      -2.77230        8.03627        4.64470
  H      -3.44451        7.62373        3.89414
  C       2.45349        3.49985        9.84793
  H       3.07899        2.86589       10.47481
  C       0.56087       10.93969       15.06532
  H      -0.09188       11.56835       14.46187
  C      -5.12556       12.45651       11.47516
  H      -5.67264       13.32195       11.10306
  C       1.14285       15.43244       13.32515
  H       1.89128       15.93538       13.93614
  C       2.29171        9.39417       16.63272
  H       2.96889        8.79238       17.23874
  C      -3.20321        7.98911       10.21389
  H      -4.23299        8.33449       10.26779
  C       1.44167       10.32582       17.24527
  H       1.45536       10.45367       18.32751
  C       2.12670        3.10016        8.54454
  H       2.49707        2.15390        8.15337
  C       3.66738        9.78215        9.03557
  H       4.73826        9.84249        9.21777
  H       3.14146       10.73235        8.93126
  C       3.07434        8.58700        8.62276
  H       3.67963        7.69090        8.49898
  H       2.09270        8.58066        8.15499
100
A_TS1
  C       2.86211       -3.13544       -0.10403
  C       4.99202       -3.47701       -1.23692
  H       5.59652       -3.41376       -2.14233
  C       3.64899       -3.07989       -1.27051
  H       3.21850       -2.71167       -2.20253
  C       3.42415       -3.64144        1.08217
  H       2.82224       -3.71508        1.98755
  C       5.55725       -3.95779       -0.04590
  H       6.59939       -4.27546       -0.02328
  C       4.76919       -4.03926        1.11088
  H       5.19852       -4.41640        2.03980
  C       0.95271       -3.75778       -0.41760
  C      -0.11735       -2.80443       -0.46249
  H       1.27453       -4.20176       -1.35770
  H       0.97913       -4.45032        0.42283
  H      -0.85110       -2.78287        0.34105
  H      -0.47380       -2.45762       -1.43443
  Ni      1.45019       -1.74278        0.06376
  P       0.19747        0.06314        0.28507
  O      -2.74430       -0.72504        0.10902
  O      -0.19765       -1.90012        2.60916
  O       0.75912        1.20587       -2.45961
  O       2.92900       -0.55922        0.43662
  O      -1.44711        2.44805        1.09724
  C      -4.04244       -0.65988        0.61289
  C      -0.75893        0.29959        1.85824
  C       2.72179        0.74163        0.47813
  C       1.45832        1.30309        0.38427
  H       1.25430        2.36663        0.45623
  C      -1.27433        3.80955        1.33742
  C       0.64244        3.64251       -2.70975
  H      -0.27109        3.69238       -2.12134
  C      -1.37589        1.53659        2.14785
  C      -2.85145        1.00722       -3.15406
  H      -3.55606        1.23236       -3.95326
  C      -2.37770        0.03766       -0.99287
  C      -4.63275       -1.87341        0.98842
  H      -4.09198       -2.80181        0.81650
  C       0.45723       -2.60758        3.61801
  C       2.44268        2.32262       -3.69875
  H       2.89514        1.34753       -3.86613
  C       1.24809        2.40345       -2.96950
  C      -1.01592        0.41400       -1.06895
  C      -0.60180        1.02615       -2.27408
  C      -0.32390        4.29972        2.24654
  H       0.27297        3.60734        2.83618
  C       5.14667        0.92278        1.06580
  H       5.12471       -0.15359        1.21963
  C       3.95747        1.56358        0.66118
  C      -1.90970        0.84472        4.39363
  H      -2.36160        1.04680        5.36340
  C      -3.29563        0.33539       -2.00977
  H      -4.33268        0.02495       -1.90888
  C      -0.74558       -0.65546        2.89699
  C      -2.03788        4.68217        0.54922
  H      -2.76020        4.26820       -0.15192
  C      -4.70029        0.56160        0.82244
  H      -4.21374        1.49290        0.54163
  C      -5.90299       -1.86273        1.57852
  H      -6.36455       -2.80486        1.87154
  C       1.24125        4.80809       -3.20663
  H       0.77507        5.77149       -3.00232
  C       5.15853        3.68734        0.62300
  H       5.16149        4.76102        0.43519
  C      -1.31282       -0.39617        4.15453
  H      -1.28937       -1.16386        4.92413
  C       0.84577       -4.74217        4.68455
  H       0.60559       -5.79932        4.79047
  C      -1.50373        1.34395       -3.30157
  H      -1.13528        1.82246       -4.20596
  C      -5.97372        0.55444        1.40522
  H      -6.48816        1.50014        1.57228
  C       2.43156        4.74354       -3.94429
  H       2.89137        5.65442       -4.32443
  C      -0.91198        6.57135        1.58912
  H      -0.77089        7.64625        1.68923
  C       0.14315       -3.96620        3.75208
  H      -0.63965       -4.39524        3.12958
  C      -0.15382        5.68496        2.36792
  H       0.58535        6.06911        3.06974
  C       1.45813       -2.01306        4.40147
  H       1.69819       -0.96067        4.26711
  C      -6.57983       -0.65231        1.78454
  H      -7.56904       -0.64843        2.23953
  C       2.14432       -2.79948        5.33492
  H       2.92670       -2.34480        5.94112
  C       3.98120        2.95539        0.43436
  H       3.08502        3.46465        0.08377
  C      -1.84915        6.06413        0.67771
  H      -2.44224        6.74358        0.06675
  C       3.03022        3.49724       -4.18182
  H       3.95962        3.43527       -4.74647
  C       6.32162        1.65795        1.25845
  H       7.23156        1.14842        1.57583
  C      -1.95289        1.82061        3.39218
  H      -2.42764        2.78401        3.56264
  C       6.33273        3.04317        1.04084
  H       7.24892        3.61524        1.18693
  C       1.84377       -4.16264        5.48030
  H       2.38559       -4.76763        6.20546
100
A_P1
  C       5.64791       -1.41085        1.20636
  C       6.55000        0.61942        0.15200
  H       6.54081        1.33293       -0.67062
  C       5.63682       -0.45219        0.15316
  H       4.98188       -0.60523       -0.70437
  C       6.55112       -1.21454        2.28134
  H       6.55032       -1.92472        3.10787
  C       7.45192        0.77178        1.20617
  H       8.15102        1.60693        1.20883
  C       7.44579       -0.14207        2.27530
  H       8.13663       -0.01109        3.10751
  C       4.67093       -2.59115        1.15079
  C       3.29080       -1.92349        1.09129
  H       4.89383       -3.24947        0.29254
  H       4.78217       -3.18918        2.06422
  H       2.51538       -2.41671        1.68394
  H       2.93273       -1.74921        0.06585
  Ni      3.89974       -0.21245        1.78521
  P       1.95298        0.52277        2.32570
  O      -0.12919       -1.69975        2.01036
  O       2.87858       -1.65532        4.29316
  O       1.63202        2.11898       -0.21381
  O       4.59148        1.48904        2.40331
  O      -0.64226        1.46319        3.49582
  C      -1.22465       -2.41503        2.48946
  C       1.15716       -0.03901        3.90465
  C       3.71944        2.43802        2.66433
  C       2.34738        2.22351        2.64705
  H       1.61084        2.97543        2.91459
  C      -1.22174        2.64518        3.95041
  C       0.21426        4.11271       -0.04771
  H      -0.53539        3.57257        0.52626
  C      -0.00419        0.60325        4.38728
  C      -1.35330        0.10382       -0.97419
  H      -2.12078        0.01541       -1.74171
  C      -0.29419       -0.72812        1.03271
  C      -1.04501       -3.79223        2.67231
  H      -0.10056       -4.24642        2.37984
  C       3.88694       -2.01751        5.18552
  C       2.35588        4.13919       -1.21899
  H       3.24300        3.59989       -1.54437
  C       1.36501        3.45119       -0.50413
  C       0.64976        0.32646        1.02821
  C       0.59216        1.21296       -0.07123
  C      -0.63499        3.44043        4.94722
  H       0.27989        3.11312        5.43621
  C       5.65108        3.82890        3.44092
  H       6.21793        2.90174        3.48625
  C       4.30758        3.76734        3.01808
  C       0.10977       -0.57352        6.48603
  H      -0.29692       -0.78994        7.47263
  C      -1.29364       -0.84118        0.05596
  H      -1.99638       -1.66974        0.09687
  C       1.77204       -0.96643        4.77283
  C      -2.38741        3.05881        3.28976
  H      -2.81153        2.42239        2.51529
  C      -2.42243       -1.78517        2.86041
  H      -2.53139       -0.71104        2.72915
  C      -2.08298       -4.54967        3.22973
  H      -1.94616       -5.62083        3.37292
  C       0.05787        5.47656       -0.32972
  H      -0.83263        5.99252        0.02812
  C       4.15613        6.18909        3.27982
  H       3.57435        7.10735        3.19983
  C       1.26112       -1.23641        6.05267
  H       1.76034       -1.96417        6.68785
  C       5.40986       -3.72911        5.95963
  H       5.75826       -4.76094        5.93426
  C      -0.40583        1.12752       -1.05367
  H      -0.40951        1.84123       -1.87429
  C      -3.45397       -2.55813        3.40791
  H      -4.38527       -2.07370        3.69945
  C       1.03649        6.17666       -1.04915
  H       0.90780        7.23679       -1.26187
  C      -2.40803        5.08361        4.63787
  H      -2.86945        6.03212        4.90768
  C       4.33107       -3.34575        5.15016
  H       3.83065       -4.05536        4.49431
  C      -1.24005        4.65750        5.28685
  H      -0.78541        5.27878        6.05747
  C       4.49898       -1.07033        6.02074
  H       4.14645       -0.04119        6.02055
  C      -3.29119       -3.93882        3.59429
  H      -4.09743       -4.53188        4.02315
  C       5.56907       -1.47060        6.83023
  H       6.05124       -0.73819        7.47656
  C       3.56963        4.96621        2.93481
  H       2.54376        4.94567        2.57059
  C      -2.97451        4.28227        3.63626
  H      -3.88063        4.60417        3.12431
  C       2.18629        5.50224       -1.48640
  H       2.95700        6.03709       -2.04010
  C       6.23397        5.05152        3.79237
  H       7.27183        5.08094        4.12523
  C      -0.53891        0.34733        5.65606
  H      -1.44470        0.85660        5.97663
  C       5.48882        6.23713        3.71528
  H       5.94365        7.19049        3.98397
  C       6.02949       -2.79628        6.80302
  H       6.86452       -3.09821        7.43328
122
A_P2
  Ni      2.78476        9.13447       10.34151
  P       0.65873        9.76428       10.21765
  P       4.95804        8.77644       10.80410
  O      -0.27996        9.92168        7.32274
  O       1.00635        6.87911        9.34700
  O       1.19755       12.67028       10.91302
  O       2.50339        9.18150       12.28455
  O      -2.33668       10.19299       10.06609
  C      -0.98507        9.72008        6.13114
  C      -0.65846        8.53503        9.76333
  C       1.36916        9.67180       12.75279
  C       0.32481       10.06860       11.93776
  H      -0.63300       10.41393       12.31647
  C      -3.43187       10.55611       10.84414
  C      -0.66001       13.77924       12.06690
  H      -1.38695       13.34367       11.38514
  C      -2.03148        8.85215        9.85084
  C      -0.32411       13.60087        7.69475
  H      -0.56266       14.49368        7.11835
  C      -0.19185       11.19240        7.86303
  C      -0.26246        9.33377        4.99665
  H       0.82232        9.27240        5.04693
  C       1.46909        5.61104        9.68430
  C       1.65737       14.05302       12.78330
  H       2.71002       13.82277       12.63329
  C       0.70930       13.51879       11.89855
  C       0.28865       11.26544        9.19507
  C       0.52826       12.56230        9.69972
  C      -3.78721        9.87348       12.01811
  H      -3.23420        8.98714       12.32136
  C       2.01905        8.84473       15.03246
  H       2.65174        8.11553       14.53106
  C       6.07524        7.71033        9.73305
  H       6.85708        7.30178       10.39226
  H       5.46329        6.86025        9.39939
  C       1.26909        9.74052       14.24357
  C      -2.67653        6.58137        9.36524
  H      -3.44962        5.83338        9.19604
  C      -0.51552       12.33765        7.12204
  H      -0.88658       12.23584        6.10570
  C      -0.33928        7.18948        9.47938
  C       5.18883        7.95695       12.46263
  H       6.26654        7.94453       12.69215
  H       4.68206        8.60186       13.18933
  C      -4.11648       11.71358       10.44602
  H      -3.80744       12.22246        9.53486
  C      -2.38308        9.82085        6.11165
  H      -2.91294       10.11504        7.01500
  C      -0.96215        9.03781        3.81833
  H      -0.40817        8.73588        2.93040
  C      -1.07150       14.59436       13.13022
  H      -2.13453       14.79269       13.26400
  C       0.37569       10.72766       16.28934
  H      -0.25353       11.47440       16.77355
  C      -1.33083        6.21650        9.27314
  H      -1.04327        5.19467        9.03835
  C       2.98261        3.80058        9.15431
  H       3.71208        3.34961        8.48233
  C       6.73388        8.39118        8.51955
  H       7.33677        7.65837        7.96456
  H       7.40438        9.20381        8.82794
  H       5.99313        8.80654        7.82688
  C       5.93821       10.35441       11.01828
  H       6.94040       10.10221       11.40060
  H       6.07071       10.79400       10.01994
  C       0.21385       13.72435        8.97723
  H       0.41350       14.69777        9.41928
  C      -3.06655        9.52790        4.92463
  H      -4.15342        9.59901        4.90009
  C      -0.13509       15.13887       14.02045
  H      -0.46376       15.76973       14.84491
  C      -5.54876       11.51320       12.40222
  H      -6.37366       11.88337       13.00883
  C       2.40982        5.03464        8.81965
  H       2.67629        5.55953        7.90470
  C      -4.85202       10.35883       12.78831
  H      -5.12868        9.83360       13.70168
  C       1.09452        4.97020       10.87586
  H       0.37197        5.43893       11.54060
  C      -2.36017        9.13526        3.77768
  H      -2.89749        8.90497        2.85874
  C       1.67002        3.73268       11.19144
  H       1.38386        3.23350       12.11652
  C       0.44936       10.68720       14.89220
  H      -0.10674       11.41230       14.30029
  C      -5.17303       12.18957       11.23261
  H      -5.70606       13.08824       10.92435
  C       1.22834       14.86011       13.84304
  H       1.96524       15.27307       14.53090
  C       5.23571       11.36953       11.93943
  H       5.82724       12.29431       12.00006
  H       5.11230       10.97693       12.95623
  H       4.23773       11.61354       11.55484
  C       1.93797        8.88037       16.42912
  H       2.51676        8.17292       17.02338
  C      -3.04131        7.90123        9.65247
  H      -4.08610        8.19659        9.71556
  C       1.11593        9.82261       17.06420
  H       1.05737        9.85567       18.15200
  C       2.61394        3.14340       10.33707
  H       3.05730        2.18191       10.59130
  C       4.58956        6.54193       12.52777
  H       5.05541        5.86073       11.80252
  H       3.51324        6.57848       12.32354
  H       4.73727        6.11242       13.52915
  C       3.04211        9.10971        8.38832
  H       3.72642        8.27483        8.16732
  H       2.08123        8.86977        7.91727
  C       3.57791       10.44233        7.83445
  H       4.60876       10.60902        8.19059
  H       2.98753       11.27847        8.23617
  C       3.56482       10.54867        6.30882
  C       3.11299       11.72450        5.67878
  C       4.00283        9.48966        5.48824
  C       3.10419       11.84465        4.28214
  H       2.75711       12.55183        6.29387
  C       3.99812        9.60445        4.09115
  H       4.34207        8.56123        5.94809
  C       3.54847       10.78421        3.48061
  H       2.74608       12.76524        3.82082
  H       4.34493        8.77122        3.47924
  H       3.54219       10.87409        2.39456
121
A_Ct_O
  Ni      0.45446       -1.75506        0.42247
  P       0.90808        0.32184        0.65953
  O       2.36152       -2.03490        0.13895
  O       1.15689        0.40252       -2.32889
  O      -1.55514        2.11339        1.20194
  O       1.56913        3.18913        1.04515
  O       0.10415       -0.62602        3.50748
  C       4.57261       -1.23604       -0.21670
  C       3.12730       -0.96883        0.05781
  C       5.42779       -0.26041       -0.76896
  H       5.02734        0.71405       -1.04367
  C       2.63641        0.31531        0.24338
  H       3.25335        1.20907        0.23383
  C       0.88120        1.26940        2.25587
  C       0.19498        1.30883       -1.90011
  C      -1.22974        2.11715       -0.14473
  C       6.45123       -2.79385       -0.15498
  H       6.84609       -3.78130        0.08544
  C       0.58034        0.68080        3.50005
  C      -0.50954        2.06760       -2.84725
  H      -0.23072        2.00300       -3.89650
  C       5.10072       -2.51003        0.07648
  H       4.43260       -3.26217        0.49068
  C      -0.10680        1.33768       -0.52148
  C       1.32276        2.61342        2.28414
  C       0.69459        1.39154        4.70725
  H       0.44041        0.90078        5.64368
  C       1.12432        2.71965        4.68382
  H       1.20336        3.27781        5.61557
  C      -1.56835        2.87038       -2.41959
  H      -2.12491        3.46642       -3.14146
  C       1.44078        3.34571        3.47210
  H       1.76989        4.38167        3.44217
  C       7.29596       -1.81349       -0.69583
  H       8.34688       -2.03535       -0.88109
  C      -1.94055        2.89453       -1.07061
  H      -2.77720        3.50149       -0.73419
  C       6.77666       -0.54790       -1.00642
  H       7.42119        0.21435       -1.44417
  C      -2.13020       -2.64721        1.41913
  C      -1.46826       -1.49956        0.62654
  H      -1.86666       -3.61466        0.97124
  H      -1.74548       -2.64789        2.44862
  H      -1.74949       -0.53799        1.07427
  H      -1.80460       -1.50087       -0.42568
  C       1.30487       -4.29063        2.27056
  H       0.88954       -3.28139        2.22532
  H       1.70612       -4.62127        3.22631
  C       1.33631       -5.07780        1.18215
  H       1.76136       -6.07937        1.20210
  C       0.78344       -4.64350       -0.11489
  O       0.20930       -3.56118       -0.34852
  O       0.92634       -5.60331       -1.04340
  C       0.50850       -5.39505       -2.46683
  C      -3.64553       -2.50612        1.45050
  C      -4.27843       -1.69477        2.41264
  C      -4.45364       -3.14930        0.49296
  C      -5.67063       -1.53622        2.42335
  H      -3.67016       -1.17950        3.15767
  C      -5.84610       -2.99317        0.49707
  H      -3.98240       -3.78376       -0.25973
  C      -6.46143       -2.18573        1.46434
  H      -6.13713       -0.90785        3.18233
  H      -6.45116       -3.50618       -0.25087
  H      -7.54482       -2.06767        1.47324
  C       0.51123       -1.46709        4.54227
  C       1.86452       -1.59076        4.89717
  C      -0.47007       -2.25695        5.15629
  C       2.22827       -2.51920        5.88052
  H       2.61218       -0.97478        4.40186
  C      -0.08885       -3.18882        6.13164
  H      -1.51121       -2.13507        4.86551
  C       1.25747       -3.32230        6.49951
  H       3.27752       -2.61955        6.15601
  H      -0.85063       -3.80434        6.60841
  H       1.54843       -4.04332        7.26186
  C       2.51586        4.19963        0.90049
  C       3.78592        4.12986        1.49399
  C       2.17503        5.25310        0.04097
  C       4.71607        5.14208        1.22454
  H       4.03671        3.29624        2.14662
  C       3.12027        6.25220       -0.22459
  H       1.18289        5.26922       -0.40584
  C       4.39014        6.20417        0.36824
  H       5.70413        5.09120        1.68042
  H       2.85847        7.07207       -0.89236
  H       5.12071        6.98489        0.16270
  C      -2.80296        2.57645        1.62672
  C      -2.82005        3.62757        2.55137
  C      -3.98610        1.94130        1.22233
  C      -4.04801        4.05452        3.07534
  H      -1.87972        4.08324        2.85419
  C      -5.20578        2.38368        1.75010
  H      -3.94433        1.10874        0.52396
  C      -5.24209        3.43966        2.67334
  H      -4.06814        4.87010        3.79731
  H      -6.12651        1.88742        1.44664
  H      -6.19417        3.77565        3.08172
  C       2.18396        0.83248       -3.15958
  C       2.75317       -0.13944       -3.99506
  C       2.68870        2.14218       -3.13136
  C       3.83321        0.20721       -4.81439
  H       2.34839       -1.14907       -3.98278
  C       3.76665        2.47368       -3.96339
  H       2.25194        2.88162       -2.46393
  C       4.34263        1.51423       -4.80789
  H       4.27644       -0.54934       -5.46091
  H       4.16085        3.48930       -3.93955
  H       5.18136        1.78003       -5.44950
  C       0.91033       -6.72976       -3.10875
  H       0.66261       -6.71446       -4.17814
  H       1.98898       -6.90052       -3.00200
  H       0.37476       -7.56394       -2.63761
  C      -1.01132       -5.18522       -2.53866
  H      -1.30349       -4.22693       -2.09980
  H      -1.32333       -5.20104       -3.59215
  H      -1.53375       -5.99752       -2.01576
  C       1.30409       -4.22778       -3.06900
  H       2.38175       -4.40096       -2.95324
  H       1.07729       -4.16298       -4.14258
  H       1.04624       -3.27707       -2.59328
121
A_Ct2
  C      -3.70245        0.62966        1.15734
  C      -2.90516        0.49808       -0.14760
  H      -3.42926       -0.18323        1.84176
  H      -3.45979        1.56964        1.67315
  H      -3.08936        1.35585       -0.81813
  H      -3.19144       -0.42599       -0.66317
  C      -0.75160       -1.47112        0.04852
  H      -1.65696       -1.93889        0.43109
  H       0.13331       -1.49226        0.68212
  C      -0.62686       -1.20295       -1.31875
  H       0.33847       -0.92493       -1.73530
  C      -1.68772       -1.57569       -2.28686
  O      -2.73150       -2.16316       -2.00746
  O      -1.32126       -1.18759       -3.54603
  C      -2.19726       -1.48429       -4.71131
  C      -5.20131        0.57314        0.88555
  C      -5.94884       -0.58536        1.16694
  C      -5.87233        1.67441        0.31519
  C      -7.32289       -0.64431        0.89684
  H      -5.44607       -1.45002        1.60288
  C      -7.24656        1.62178        0.04712
  H      -5.30954        2.57780        0.07617
  C      -7.97824        0.46097        0.33742
  H      -7.88098       -1.55246        1.12498
  H      -7.74581        2.48657       -0.39050
  H      -9.04679        0.41822        0.12808
  C      -2.35411       -3.00528       -4.86941
  H      -2.91182       -3.43154       -4.03043
  H      -2.89471       -3.21892       -5.80228
  H      -1.36768       -3.48489       -4.92727
  C      -1.39929       -0.89470       -5.88291
  H      -1.93567       -1.07155       -6.82487
  H      -1.26575        0.18757       -5.75733
  H      -0.40952       -1.36461       -5.95063
  C      -3.54657       -0.76706       -4.54892
  H      -3.38811        0.30602       -4.37742
  H      -4.13283       -0.88442       -5.47142
  H      -4.11416       -1.18220       -3.71113
  Ni     -0.94864        0.54886       -0.16180
  P      -0.78846        2.45522        1.06057
  O      -3.16008        4.14118        2.40462
  O      -1.21957        0.25175        3.14734
  O      -1.08496        2.96633       -1.67857
  O       0.99531        0.77531       -0.40020
  O      -0.34842        4.92152        2.69516
  C      -4.11216        4.85279        3.14696
  C      -0.77383        2.58952        2.90368
  C       1.55883        1.91411       -0.05544
  C       0.87429        2.91255        0.61787
  H       1.34003        3.82839        0.96860
  C       0.64926        5.87553        2.88345
  C       0.29061        4.68909       -2.75797
  H       0.02379        5.42113       -1.99915
  C      -0.43411        3.81167        3.52818
  C      -3.63052        5.54229       -0.99083
  H      -4.26012        6.26334       -1.51009
  C      -2.98981        4.42448        1.06354
  C      -5.40276        4.32688        3.28229
  H      -5.67028        3.41180        2.75772
  C      -0.67568       -0.92579        3.66377
  C       0.11539        2.42066       -3.64934
  H      -0.29230        1.41625       -3.56162
  C      -0.23838        3.39231       -2.70435
  C      -1.98369        3.69371        0.38580
  C      -1.91383        3.86279       -1.01433
  C       1.93638        5.55452        3.34255
  H       2.17834        4.53100        3.61955
  C       3.74208        0.88366       -0.72049
  H       3.22888       -0.07487       -0.69252
  C       3.00504        2.04592       -0.41610
  C      -0.40102        2.78321        5.70707
  H      -0.27823        2.85919        6.78630
  C      -3.78850        5.36242        0.38932
  H      -4.53689        5.92645        0.93987
  C      -0.88461        1.45926        3.74116
  C       0.32728        7.18442        2.49594
  H      -0.67253        7.39461        2.12101
  C      -3.72478        6.02299        3.81123
  H      -2.70880        6.39263        3.69449
  C      -6.32328        4.99589        4.10089
  H      -7.32865        4.59292        4.21520
  C       1.17219        5.01636       -3.79724
  H       1.58738        6.02260       -3.84365
  C       5.01808        3.37254       -0.79578
  H       5.50709        4.34574       -0.83712
  C      -0.70919        1.54830        5.13245
  H      -0.81915        0.65637        5.74434
  C      -1.02854       -3.23400        4.28751
  H      -1.70371       -4.07489        4.44035
  C      -2.70965        4.77971       -1.71410
  H      -2.61325        4.87233       -2.79295
  C      -4.65621        6.68106        4.62588
  H      -4.36320        7.58959        5.15067
  C       1.53021        4.06207       -4.75912
  H       2.21939        4.32376       -5.56041
  C       2.58867        7.88534        3.05529
  H       3.34319        8.66701        3.12563
  C      -1.54780       -2.00363        3.86198
  H      -2.61205       -1.86823        3.68110
  C       2.89816        6.57007        3.42926
  H       3.89824        6.32325        3.78348
  C       0.70364       -1.05799        3.88780
  H       1.36457       -0.21084        3.71625
  C      -5.95453        6.17120        4.77131
  H      -6.67371        6.68456        5.40785
  C       1.20564       -2.29148        4.32124
  H       2.27588       -2.40067        4.49214
  C       3.66117        3.29318       -0.46474
  H       3.10157        4.20630       -0.26892
  C       1.30238        8.18503        2.58351
  H       1.05236        9.20180        2.28314
  C       1.00372        2.76467       -4.67497
  H       1.28492        2.01106       -5.40959
  C       5.10060        0.96330       -1.04587
  H       5.65677        0.05360       -1.27231
  C      -0.25965        3.92662        4.91179
  H      -0.02085        4.89278        5.34998
  C       5.74523        2.20787       -1.08369
  H       6.80213        2.27159       -1.34170
  C       0.34558       -3.38188        4.52159
  H       0.74431       -4.33878        4.85439
121
A_Cc2
  Ni      3.77293       -1.96314       -0.72775
  P       4.45688        0.29886       -0.52967
  O       5.61353       -2.22723       -1.23574
  O       4.68822        1.60784       -3.32300
  O       2.11941        1.62284        0.67110
  O       5.30729        3.04336        0.67803
  O       4.35078       -1.49992        1.76645
  C       7.78584       -1.58905       -1.93483
  C       6.42101       -1.19891       -1.46342
  C       8.61863       -0.69539       -2.63960
  H       8.25665        0.30170       -2.88530
  C       6.06744        0.12020       -1.26007
  H       6.76628        0.94235       -1.38391
  C       4.83400        0.76871        1.22043
  C       3.74708        2.24488       -2.52965
  C       2.42155        2.26189       -0.52433
  C       9.53539       -3.28464       -2.09327
  H       9.88740       -4.29393       -1.87979
  C       4.80512       -0.25253        2.19625
  C       2.99141        3.31103       -3.04425
  H       3.21154        3.68806       -4.04022
  C       8.25785       -2.89256       -1.67773
  H       7.60662       -3.58436       -1.14810
  C       3.51454        1.71558       -1.23994
  C       5.31438        2.02748        1.63107
  C       5.21326       -0.02952        3.51839
  H       5.17878       -0.83612        4.24541
  C       5.66417        1.24476        3.88310
  H       5.97351        1.42766        4.91097
  C       1.95459        3.84883       -2.27830
  H       1.35329        4.66324       -2.67941
  C       5.71665        2.28358        2.95018
  H       6.06391        3.27608        3.22783
  C      10.35930       -2.38564       -2.78518
  H      11.35183       -2.69207       -3.11449
  C       1.64892        3.31957       -1.01843
  H       0.81699        3.70426       -0.43406
  C       9.89286       -1.09160       -3.06057
  H      10.51913       -0.39124       -3.61283
  C       4.02138       -4.52842       -2.16465
  C       3.67345       -3.92756       -0.80292
  H       3.21791       -4.31987       -2.88661
  H       4.94392       -4.06872       -2.53942
  H       4.45608       -4.13234       -0.05779
  H       2.68776       -4.23953       -0.44595
  C       2.17737       -1.72099       -1.89066
  H       1.92013       -2.61838       -2.45074
  H       2.43505       -0.83791       -2.47572
  C       1.71018       -1.59660       -0.56410
  H       1.66877       -0.62796       -0.07157
  C       0.81776       -2.64181       -0.00032
  O       0.49885       -3.68469       -0.56974
  O       0.35464       -2.26214        1.23238
  C      -0.65817       -3.09818        1.93339
  C       6.38335        3.92125        0.58478
  C       7.71057        3.52458        0.81199
  C       6.08323        5.22288        0.15616
  C       8.73963        4.45462        0.61529
  H       7.92921        2.50717        1.12871
  C       7.12528        6.13718       -0.04334
  H       5.04432        5.49596       -0.01929
  C       8.45590        5.76020        0.18925
  H       9.77063        4.14844        0.78813
  H       6.89223        7.14848       -0.37463
  H       9.26315        6.47493        0.03821
  C       4.59885       -2.61441        2.58751
  C       3.59767       -3.04874        3.46186
  C       5.81132       -3.30047        2.45462
  C       3.82298       -4.20134        4.22826
  H       2.66525       -2.49211        3.52271
  C       6.02118       -4.45201        3.22561
  H       6.55477       -2.94233        1.74618
  C       5.03226       -4.90185        4.11282
  H       3.05110       -4.55157        4.91239
  H       6.95633       -5.00098        3.12558
  H       5.20061       -5.79896        4.70645
  C       1.48137        2.30224        1.71013
  C       0.46957        1.60552        2.38223
  C       1.88997        3.57760        2.12669
  C      -0.15050        2.20462        3.48616
  H       0.19521        0.60951        2.04098
  C       1.25200        4.16544        3.22643
  H       2.69749        4.08580        1.60474
  C       0.23147        3.48613        3.90790
  H      -0.93747        1.66708        4.01399
  H       1.56456        5.15537        3.55681
  H      -0.25715        3.94963        4.76348
  C       5.58739        2.34970       -4.08226
  C       6.01347        1.76326       -5.28279
  C       6.11955        3.57310       -3.64626
  C       6.97722        2.41738       -6.05929
  H       5.59076        0.80700       -5.58363
  C       7.07896        4.21655       -4.43931
  H       5.79821        4.00559       -2.70144
  C       7.51038        3.64737       -5.64574
  H       7.30862        1.96281       -6.99208
  H       7.49739        5.16308       -4.09880
  H       8.25774        4.15359       -6.25467
  C       4.20100       -6.03808       -2.04710
  C       3.08244       -6.88552       -1.92001
  C       5.48336       -6.61720       -2.03201
  C       3.24137       -8.27054       -1.78871
  H       2.08211       -6.45013       -1.92562
  C       5.64645       -8.00320       -1.90036
  H       6.35836       -5.97395       -2.13594
  C       4.52538       -8.83544       -1.77808
  H       2.36319       -8.91015       -1.69805
  H       6.64842       -8.43306       -1.89925
  H       4.64999       -9.91351       -1.67844
  C      -0.89368       -2.31871        3.23501
  H      -1.28415       -1.31488        3.02244
  H      -1.62514       -2.84952        3.85899
  H       0.03945       -2.21648        3.80414
  C      -1.94698       -3.15643        1.09726
  H      -2.29353       -2.14107        0.86173
  H      -1.78450       -3.70530        0.16506
  H      -2.73327       -3.66208        1.67533
  C      -0.09190       -4.49621        2.23066
  H       0.06021       -5.06218        1.30775
  H       0.86620       -4.41820        2.76061
  H      -0.79809       -5.04124        2.87336
121
A_TS2
  Ni      1.02394       -0.89627       -0.95483
  P       1.86946        1.14498       -1.18349
  O       2.84695       -1.49033       -1.17576
  O       2.47677        0.68861       -4.13415
  O      -0.55293        2.95242       -1.24803
  O       2.04032        4.36931       -1.28268
  O       2.11567        0.54282        1.60006
  C       5.18780       -1.19910       -1.47555
  C       3.81683       -0.61725       -1.38174
  C       6.22640       -0.54715       -2.17171
  H       6.02350        0.38949       -2.68867
  C       3.57502        0.73843       -1.46932
  H       4.35035        1.49095       -1.58412
  C       2.04937        2.42055        0.14858
  C       1.49593        1.65202       -3.97059
  C      -0.07924        2.76809       -2.53637
  C       6.73624       -3.00052       -0.91906
  H       6.93136       -3.95367       -0.42787
  C       2.24825        1.91102        1.45549
  C       0.88905        2.22587       -5.10048
  H       1.26321        1.97411       -6.08983
  C       5.45649       -2.43765       -0.85712
  H       4.65162       -2.93811       -0.32342
  C       1.06531        1.93771       -2.65350
  C       2.20088        3.81163       -0.01281
  C       2.51956        2.74576        2.54933
  H       2.65901        2.31000        3.53581
  C       2.62051        4.12671        2.34705
  H       2.82366        4.78267        3.19198
  C      -0.19984        3.07980       -4.92915
  H      -0.68632        3.51891       -5.79896
  C       2.46698        4.66669        1.06619
  H       2.56173        5.73520        0.88503
  C       7.76474       -2.34192       -1.60853
  H       8.75981       -2.78312       -1.66143
  C      -0.70076        3.34915       -3.64889
  H      -1.56900        3.98820       -3.51294
  C       7.50347       -1.11543       -2.23733
  H       8.29277       -0.60535       -2.78916
  C       0.63133       -2.87705       -1.67338
  H       1.50997       -3.14922       -1.07817
  H      -0.13682       -3.63902       -1.52044
  C       0.93802       -2.70668       -3.16784
  H       1.65563       -1.89042       -3.31261
  H       0.01603       -2.43866       -3.70657
  C      -0.94614       -1.63414       -1.00328
  H      -1.24602       -2.39831       -0.28872
  H      -1.40383       -1.71171       -1.98939
  C      -0.79843       -0.31691       -0.43698
  H      -1.09342        0.56398       -1.00215
  C      -0.96218       -0.24456        1.04337
  O      -0.87276       -1.21994        1.79286
  O      -1.30163        1.01252        1.44386
  C      -1.78589        1.26120        2.83144
  C       1.50534       -3.99723       -3.74631
  C       0.69373       -4.89639       -4.46159
  C       2.86155       -4.32404       -3.54824
  C       1.22115       -6.09043       -4.97297
  H      -0.35774       -4.65454       -4.62635
  C       3.39114       -5.51477       -4.06063
  H       3.49470       -3.63763       -2.98610
  C       2.57283       -6.40294       -4.77457
  H       0.57803       -6.77256       -5.52918
  H       4.44412       -5.74835       -3.90318
  H       2.98536       -7.32928       -5.17364
  C       3.51371        0.89091       -5.04085
  C       4.02642       -0.25558       -5.66417
  C       4.08435        2.15391       -5.26238
  C       5.12083       -0.13060       -6.52814
  H       3.57161       -1.22261       -5.45945
  C       5.17516        2.26010       -6.13560
  H       3.68865        3.03198       -4.75651
  C       5.69687        1.12495       -6.77225
  H       5.52088       -1.02040       -7.01249
  H       5.62229        3.23903       -6.30573
  H       6.54596        1.21668       -7.44786
  C      -1.59096        3.86991       -1.03444
  C      -2.89772        3.39020       -0.88878
  C      -1.29417        5.23236       -0.90402
  C      -3.92790        4.29832       -0.60538
  H      -3.09102        2.32414       -0.98146
  C      -2.33357        6.12864       -0.62077
  H      -0.26604        5.56617       -1.01941
  C      -3.64945        5.66626       -0.47239
  H      -4.94758        3.93350       -0.48835
  H      -2.11201        7.18971       -0.51257
  H      -4.45278        6.36739       -0.25119
  C       2.96612       -0.17586        2.44625
  C       4.31803        0.15621        2.61360
  C       2.41286       -1.31298        3.04963
  C       5.11891       -0.66064        3.42281
  H       4.73645        1.02405        2.10903
  C       3.23165       -2.12003        3.84918
  H       1.36648       -1.55071        2.87141
  C       4.58213       -1.79602        4.04575
  H       6.17130       -0.41082        3.55249
  H       2.80735       -3.00588        4.32029
  H       5.21258       -2.42657        4.67087
  C       3.13918        4.92730       -1.92778
  C       4.46404        4.77078       -1.49217
  C       2.84808        5.64596       -3.09906
  C       5.49889        5.34927       -2.24163
  H       4.68284        4.20813       -0.58785
  C       3.89420        6.21438       -3.83368
  H       1.81232        5.73768       -3.41913
  C       5.22487        6.07227       -3.40961
  H       6.52725        5.22567       -1.90394
  H       3.66524        6.77265       -4.74078
  H       6.03554        6.51949       -3.98240
  C      -2.01853        2.77821        2.83563
  H      -2.75165        3.06483        2.07235
  H      -2.39423        3.09100        3.81959
  H      -1.08073        3.31077        2.63303
  C      -3.10373        0.49657        3.03450
  H      -2.93511       -0.58492        2.99857
  H      -3.53131        0.75379        4.01376
  H      -3.82997        0.77476        2.25877
  C      -0.73276        0.87828        3.88216
  H      -0.58088       -0.20303        3.91781
  H       0.22206        1.36836        3.66042
  H      -1.07605        1.22569        4.86761
121
A_P3
  Ni      0.80524       -0.93070       -0.05439
  P       1.35655        1.05668       -0.70980
  O       2.65098       -1.36834       -0.07220
  O       2.15198        0.55259       -3.62760
  O      -1.28680        2.42598       -0.94874
  O       2.25530        3.82840       -1.36180
  O       0.18487        1.32352        2.12118
  C       4.92763       -0.91105       -0.57064
  C       3.50190       -0.46783       -0.53099
  C       5.90697       -0.24053       -1.33254
  H       5.62588        0.61528       -1.94416
  C       3.10120        0.79724       -0.92367
  H       3.77982        1.56544       -1.28030
  C       1.26590        2.55215        0.38636
  C       1.04582        1.37335       -3.55767
  C      -0.70188        2.32696       -2.20674
  C       6.63759       -2.48866        0.16829
  H       6.91737       -3.36572        0.75205
  C       0.77574        2.50884        1.71011
  C       0.41819        1.85891       -4.71692
  H       0.85037        1.64325       -5.69080
  C       5.30977       -2.04747        0.17162
  H       4.54637       -2.56891        0.74460
  C       0.52499        1.62930       -2.26510
  C       1.83649        3.77390       -0.03591
  C       0.84857        3.62155        2.56407
  H       0.45023        3.55610        3.57290
  C       1.42287        4.80759        2.09889
  H       1.46995        5.67453        2.75614
  C      -0.76970        2.58665       -4.60137
  H      -1.26743        2.94863       -5.49992
  C       1.91888        4.89941        0.79575
  H       2.35581        5.82161        0.42047
  C       7.60579       -1.80873       -0.58438
  H       8.63936       -2.15438       -0.59078
  C      -1.35025        2.81559       -3.35002
  H      -2.29570        3.34365       -3.25431
  C       7.23325       -0.68572       -1.33821
  H       7.97539       -0.16084       -1.93955
  C      -1.28766       -2.45211       -2.14751
  H      -1.11125       -3.29642       -1.46768
  H      -2.05762       -2.77930       -2.86338
  C       0.01252       -2.14377       -2.92583
  H       0.73618       -1.67324       -2.23754
  H      -0.21281       -1.39897       -3.70409
  C      -1.83469       -1.23802       -1.36438
  H      -2.90712       -1.41331       -1.15975
  H      -1.79066       -0.34197       -2.00050
  C      -1.17056       -0.89301       -0.01231
  H      -1.65640       -0.04326        0.47330
  C      -0.87956       -2.01079        0.89137
  O       0.14647       -2.70755        0.57599
  O      -1.58877       -2.19464        2.00931
  C      -1.22537       -3.26305        3.00545
  C       0.64891       -3.37285       -3.54558
  C       0.15726       -3.92037       -4.74667
  C       1.73836       -4.00689       -2.91609
  C       0.72987       -5.07260       -5.30132
  H      -0.67951       -3.43555       -5.25278
  C       2.31449       -5.15852       -3.47057
  H       2.13656       -3.58372       -1.99327
  C       1.81124       -5.69698       -4.66314
  H       0.33597       -5.47942       -6.23299
  H       3.16056       -5.63141       -2.97193
  H       2.26040       -6.59125       -5.09488
  C       3.02566        0.61581       -4.71234
  C       3.59474        1.82846       -5.13018
  C       3.39421       -0.60163       -5.29906
  C       4.53697        1.81277       -6.16671
  H       3.31259        2.75936       -4.64268
  C       4.34381       -0.59936       -6.32898
  H       2.94374       -1.52453       -4.93994
  C       4.91358        0.60374       -6.76992
  H       4.98545        2.75062       -6.49302
  H       4.63498       -1.54362       -6.78706
  H       5.64973        0.59927       -7.57242
  C       3.34565        4.61788       -1.72051
  C       4.54069        4.62127       -0.98444
  C       3.22944        5.34169       -2.91532
  C       5.62542        5.37094       -1.45708
  H       4.61465        4.04287       -0.06589
  C       4.32709        6.07932       -3.37848
  H       2.28837        5.31325       -3.46142
  C       5.52546        6.10065       -2.65103
  H       6.55616        5.37416       -0.89122
  H       4.23962        6.64307       -4.30648
  H       6.37508        6.67803       -3.01178
  C      -2.05694        3.53788       -0.61603
  C      -3.21066        3.29730        0.14209
  C      -1.66479        4.84516       -0.94180
  C      -3.98346        4.38168        0.57617
  H      -3.48516        2.27107        0.37812
  C      -2.45293        5.91796       -0.50690
  H      -0.75646        5.01082       -1.51660
  C      -3.61175        5.69388        0.25088
  H      -4.88170        4.19698        1.16418
  H      -2.15094        6.93483       -0.75515
  H      -4.21753        6.53421        0.58620
  C       0.05788        1.09272        3.49343
  C       1.19550        0.86955        4.28306
  C      -1.22955        1.02106        4.03722
  C       1.03180        0.57427        5.64261
  H       2.18332        0.92236        3.82979
  C      -1.37906        0.72124        5.39938
  H      -2.08912        1.19869        3.39473
  C      -0.25235        0.50018        6.20434
  H       1.91030        0.39566        6.26124
  H      -2.37824        0.66838        5.83020
  H      -0.37311        0.26994        7.26175
  C      -2.31200       -3.08307        4.07264
  H      -3.30974       -3.21819        3.63530
  H      -2.17517       -3.82882        4.86719
  H      -2.25305       -2.08230        4.51749
  C      -1.33740       -4.63796        2.33072
  H      -2.32714       -4.75880        1.87033
  H      -0.56614       -4.76862        1.56540
  H      -1.21586       -5.42184        3.09142
  C       0.17138       -2.99722        3.58196
  H       0.94483       -3.10849        2.81605
  H       0.22718       -1.98835        4.00811
  H       0.36424       -3.72101        4.38682
143
A_P4
  Ni      2.49862        8.47344       10.91194
  P       0.35116        9.15162       10.94119
  P       4.73651        8.19016       11.48826
  O      -0.59124        9.53379        8.12499
  O       0.42379        6.16178       10.56277
  O       0.93051       12.00885       11.88970
  O       2.21866        8.19660       12.82514
  O      -2.66536        9.84695       10.49176
  C      -1.32722        9.38081        6.94892
  C      -1.08113        8.04022       10.50755
  C       1.15372        8.72217       13.40733
  C       0.12802        9.31550       12.69909
  H      -0.79078        9.67187       13.15768
  C      -3.62502       10.34806       11.36430
  C      -0.91548       13.11915       13.05901
  H      -1.64282       12.72661       12.35219
  C      -2.42359        8.47450       10.42948
  C      -0.45677       13.18873        8.69130
  H      -0.63203       14.12380        8.16169
  C      -0.44759       10.77483        8.72347
  C      -0.69094        8.73045        5.88444
  H       0.34566        8.42188        5.99959
  C       0.60763        5.06661       11.41381
  C       1.39740       13.31967       13.81427
  H       2.44760       13.07702       13.66842
  C       0.45027       12.83707       12.89954
  C       0.02348       10.74597       10.06038
  C       0.29936       11.99761       10.65239
  C      -4.00193        9.70119       12.55211
  H      -3.57569        8.73383       12.80751
  C       1.75007        7.50270       15.52080
  H       2.26088        6.77096       14.89876
  C       6.17845        7.49895       10.48810
  H       6.79265        6.93823       11.20988
  H       5.76034        6.78133        9.77384
  C       1.10718        8.59082       14.89551
  C      -3.24084        6.22002       10.15013
  H      -4.06359        5.52448        9.99306
  C      -0.69622       11.97172        8.04032
  H      -1.04852       11.94876        7.01258
  C      -0.87716        6.64399       10.44801
  C       4.88796        7.10609       13.00151
  H       5.92902        7.18495       13.35387
  H       4.22629        7.53153       13.76188
  C      -4.15533       11.60443       11.03036
  H      -3.83278       12.08631       10.10936
  C      -2.67201        9.76956        6.86794
  H      -3.14721       10.24970        7.72014
  C      -1.41481        8.47630        4.71144
  H      -0.92600        7.97030        3.87985
  C      -1.32527       13.90323       14.14568
  H      -2.38621       14.11654       14.27199
  C       0.40335        9.38855       17.09141
  H      -0.10931       10.13364       17.69950
  C      -1.93414        5.73956       10.26203
  H      -1.71948        4.67457       10.21201
  C       1.57892        2.88310       11.77891
  H       2.13224        2.02431       11.40066
  C       7.06462        8.50035        9.72879
  H       7.87631        7.95335        9.22794
  H       7.52600        9.23697       10.39974
  H       6.49102        9.01846        8.95436
  C       5.42184        9.81037       12.12663
  H       6.39287        9.60200       12.60353
  H       5.62060       10.44218       11.25045
  C       0.04866       13.21145        9.99195
  H       0.27577       14.14804       10.49571
  C      -3.37885        9.51522        5.68544
  H      -4.42434        9.81311        5.61410
  C      -0.39042       14.39594       15.06717
  H      -0.71757       15.00330       15.90967
  C      -5.46843       11.57657       13.07936
  H      -6.18730       12.05109       13.74520
  C       1.31853        3.96429       10.92445
  H       1.65738        3.96353        9.89155
  C      -4.92744       10.32392       13.40049
  H      -5.21825        9.82363       14.32346
  C       0.14940        5.10179       12.73976
  H      -0.38585        5.97662       13.10245
  C      -2.75567        8.87220        4.60555
  H      -3.31339        8.67606        3.69114
  C       0.41131        4.01246       13.57910
  H       0.06443        4.04078       14.61136
  C       0.43599        9.53499       15.69981
  H      -0.03469       10.39937       15.23371
  C      -5.07408       12.21373       11.89328
  H      -5.48567       13.18792       11.63177
  C       0.96955       14.09683       14.89724
  H       1.70533       14.47168       15.60777
  C       4.48507       10.54872       13.09786
  H       4.95151       11.49259       13.41708
  H       4.27286        9.95280       13.99326
  H       3.52618       10.77649       12.61724
  C       1.70901        7.35397       16.91206
  H       2.20267        6.50193       17.37969
  C      -3.49460        7.59249       10.23613
  H      -4.50549        7.98736       10.16162
  C       1.03659        8.29658       17.70332
  H       1.01061        8.18479       18.78701
  C       1.12513        2.90093       13.10469
  H       1.32684        2.05795       13.76389
  C       4.50658        5.64016       12.73903
  H       5.13308        5.18609       11.95812
  H       3.45871        5.56661       12.42680
  H       4.63248        5.04321       13.65367
  C       3.30819       11.25730        7.79109
  H       2.25105       11.56001        7.76024
  H       3.89004       12.18034        7.94706
  C       3.69789       10.65301        6.41980
  H       3.07583        9.76742        6.22549
  H       4.73948       10.30304        6.46096
  C       3.53997       10.32139        9.00526
  H       3.27035       10.89152        9.90865
  H       4.61149       10.08918        9.08316
  C       2.74842        9.00425        8.98354
  H       1.73553        9.14783        8.59762
  C       3.38607        7.91153        8.20158
  O       4.59242        7.79107        7.96276
  O       2.44224        7.02932        7.72463
  C       2.83885        5.87349        6.89065
  C       3.52632       11.64913        5.28739
  C       4.58222       12.49907        4.90703
  C       2.29737       11.77517        4.61164
  C       4.41812       13.44584        3.88727
  H       5.54458       12.41171        5.41394
  C       2.12731       12.72011        3.59106
  H       1.46751       11.12181        4.88607
  C       3.18800       13.56046        3.22489
  H       5.25177       14.08963        3.60653
  H       1.16835       12.79608        3.07811
  H       3.05899       14.29315        2.42867
  C       1.50073        5.15075        6.67184
  H       0.78460        5.80591        6.15961
  H       1.65311        4.25162        6.05903
  H       1.06180        4.85596        7.63311
  C       3.41798        6.36675        5.55384
  H       4.35105        6.91517        5.71537
  H       3.61825        5.50693        4.89841
  H       2.69991        7.02368        5.04382
  C       3.82924        4.96128        7.63578
  H       4.81193        5.43354        7.71806
  H       3.45756        4.73849        8.64441
  H       3.93230        4.01287        7.08855
127
A_Ct3
  C      -1.24695       14.48035        9.46134
  H      -1.42335       15.43158        8.93577
  H      -2.15425       14.26724       10.04882
  C      -1.05128       13.35936        8.41063
  H      -0.19034       13.60498        7.77298
  C      -2.30276       13.14996        7.52742
  H      -3.16137       12.92725        8.17544
  H      -2.51223       14.08820        6.99424
  C      -2.12921       12.00881        6.52343
  H      -1.79008       11.09575        7.02244
  C      -1.17979       12.35637        5.42029
  O      -0.86301       13.50767        5.10144
  O      -0.69874       11.23909        4.78990
  C       0.26562       11.37437        3.66677
  C      -3.95571       13.27607        4.43305
  H      -4.27607       12.86542        3.47654
  H      -2.99936       13.79319        4.47359
  C      -4.83432       13.31317        5.49762
  H      -4.59999       13.86100        6.40753
  H      -5.85202       12.94259        5.39343
  H      -0.80796       12.41913        8.92844
  C      -0.06099       14.61753       10.39797
  C      -0.06861       14.01068       11.66801
  C       1.09376       15.32041       10.00383
  C       1.04168       14.09935       12.51900
  H      -0.95925       13.47084       11.99508
  C       2.20611       15.41194       10.85007
  H       1.11743       15.80163        9.02508
  C       2.18477       14.80035       12.11180
  H       1.01119       13.62726       13.50118
  H       3.08815       15.96424       10.52630
  H       3.04825       14.87397       12.77217
  C       1.55356       12.05819        4.15606
  H       2.30865       12.02241        3.35755
  H       1.36782       13.10169        4.42538
  H       1.95452       11.52656        5.02969
  C      -0.38814       12.12528        2.49536
  H       0.27891       12.08948        1.62195
  H      -1.33775       11.64537        2.22219
  H      -0.57585       13.17095        2.75597
  C       0.54561        9.91483        3.28525
  H      -0.38081        9.40978        2.98783
  H       1.25470        9.88032        2.44657
  H       0.97873        9.37071        4.13400
  Ni     -3.81929       11.45516        5.56251
  P      -3.82563        9.31598        6.32443
  O      -1.89610        9.09232        8.65445
  O      -5.16988       11.28935        8.25871
  O      -2.37593        7.85575        4.07785
  O      -5.26588       10.83205        4.42926
  O      -4.22091        6.63633        7.66929
  C      -1.59365        8.72154        9.96816
  C      -4.68191        8.96342        7.93669
  C      -5.54736        9.54172        4.34171
  C      -4.94149        8.59524        5.14295
  H      -5.18720        7.53783        5.12680
  C      -4.83401        5.40206        7.46111
  C      -2.96398        5.49600        3.74697
  H      -2.92879        5.29976        4.81588
  C      -4.88313        7.63507        8.37836
  C       0.12546        6.80690        6.56801
  H       1.03814        6.21569        6.62621
  C      -1.47166        8.29707        7.59827
  C      -1.07469        9.71209       10.81014
  H      -0.86334       10.70006       10.40826
  C      -6.24842       12.16493        8.43819
  C      -2.73437        7.05021        1.87859
  H      -2.51590        8.05679        1.52844
  C      -2.66625        6.77512        3.25222
  C      -2.24741        8.35876        6.41585
  C      -1.74117        7.66214        5.29510
  C      -6.19432        5.28276        7.13636
  H      -6.82529        6.16823        7.10086
  C      -7.43423       10.20583        2.83314
  H      -7.29681       11.22005        3.20091
  C      -6.58833        9.19232        3.32810
  C      -6.27173        8.35666       10.21207
  H      -6.86681        8.12884       11.09488
  C      -0.30270        7.52905        7.68704
  H       0.26465        7.51509        8.61411
  C      -5.34030        9.97275        8.67151
  C      -3.99703        4.27768        7.49417
  H      -2.94484        4.40727        7.74073
  C      -1.87559        7.43435       10.44978
  H      -2.28972        6.68547        9.77877
  C      -0.83478        9.40749       12.15662
  H      -0.42735       10.17646       12.81179
  C      -3.31852        4.48377        2.84454
  H      -3.55549        3.49246        3.22958
  C      -7.73869        7.58781        1.89393
  H      -7.84263        6.56938        1.52016
  C      -6.12220        9.68304        9.80139
  H      -6.60036       10.49455       10.34415
  C      -7.07139       14.27284        9.28467
  H      -6.90632       15.18981        9.84876
  C      -0.58192        6.87510        5.36525
  H      -0.23801        6.35235        4.47590
  C      -1.62322        7.14340       11.79616
  H      -1.84271        6.14627       12.17627
  C      -3.38358        4.74093        1.46810
  H      -3.66114        3.94906        0.77418
  C      -5.89100        2.87823        6.88294
  H      -6.30442        1.89619        6.65939
  C      -6.03087       13.33944        9.16764
  H      -5.06126       13.51106        9.63002
  C      -6.71445        4.01336        6.85300
  H      -7.76890        3.91678        6.59758
  C      -7.48660       11.90346        7.83225
  H      -7.62487       10.98791        7.26083
  C      -1.10406        8.12486       12.65363
  H      -0.91226        7.89111       13.69970
  C      -8.51828       12.84076        7.96495
  H      -9.48024       12.64656        7.49232
  C      -6.74905        7.87893        2.83875
  H      -6.08066        7.08858        3.17585
  C      -4.53207        3.01673        7.19957
  H      -3.88359        2.14185        7.22546
  C      -3.09443        6.02881        0.99237
  H      -3.14808        6.24320       -0.07423
  C      -8.42670        9.91171        1.89149
  H      -9.07551       10.70659        1.52370
  C      -5.65409        7.32072        9.50492
  H      -5.76192        6.28350        9.81324
  C      -8.58510        8.60114        1.41932
  H      -9.35465        8.37199        0.68254
  C      -8.31528       14.02643        8.68825
  H      -9.12075       14.75280        8.78352
127
A_Cc3
  Ni     -4.72757       11.26179        5.06087
  P      -4.55402        8.93152        5.28247
  O      -2.54989        8.52238        7.44099
  O      -5.94574       10.07029        7.70028
  O      -2.99940        8.20205        2.71843
  O      -6.08145       10.83105        3.81804
  O      -4.60277        5.92276        5.77441
  C      -2.20434        7.91364        8.64833
  C      -5.30012        8.00174        6.70681
  C      -6.28439        9.58482        3.40359
  C      -5.61119        8.49877        3.92397
  H      -5.74482        7.48158        3.56974
  C      -5.06623        4.71765        5.25051
  C      -3.01776        5.96829        1.71261
  H      -3.02718        5.49602        2.69231
  C      -5.34090        6.59081        6.74704
  C      -0.24343        7.12144        4.91719
  H       0.76166        6.70898        4.84321
  C      -2.03715        8.03713        6.24217
  C      -1.91456        8.76258        9.72383
  H      -1.90552        9.83899        9.56468
  C      -7.00241       10.80672        8.24376
  C      -2.99154        7.99490        0.35146
  H      -2.97193        9.08133        0.30219
  C      -2.97175        7.36654        1.60368
  C      -2.86118        8.20733        5.10473
  C      -2.28358        7.87526        3.85581
  C      -6.41309        4.51453        4.91133
  H      -7.14848        5.28974        5.11629
  C      -7.73278       10.63218        1.64970
  H      -7.29839       11.58820        1.93471
  C      -7.30918        9.46652        2.32270
  C      -6.71101        6.60477        8.73116
  H      -7.24119        6.06995        9.51762
  C      -0.74931        7.49067        6.16842
  H      -0.15510        7.37897        7.07189
  C      -6.00957        8.68351        7.71976
  C      -4.09854        3.73892        4.98435
  H      -3.06247        3.93101        5.25704
  C      -2.22776        6.52020        8.80907
  H      -2.47240        5.88203        7.96299
  C      -1.64222        8.20557       10.98003
  H      -1.41626        8.86274       11.81876
  C      -3.06803        5.19780        0.54382
  H      -3.11007        4.11222        0.62606
  C      -8.82766        8.15126        0.93629
  H      -9.25506        7.18531        0.66742
  C      -6.70800        8.00253        8.72878
  H      -7.23176        8.56500        9.49749
  C      -7.70772       12.60639        9.69334
  H      -7.46814       13.36834       10.43392
  C      -0.99608        7.32227        3.75747
  H      -0.59481        7.07656        2.77722
  C      -1.94443        5.97900       10.06917
  H      -1.96387        4.89779       10.20093
  C      -3.08176        5.81073       -0.71718
  H      -3.12467        5.20463       -1.62073
  C      -5.82885        2.31853        4.03213
  H      -6.12746        1.38481        3.55862
  C      -6.68753       11.78243        9.19700
  H      -5.65820       11.88584        9.53419
  C      -6.78516        3.30760        4.30558
  H      -7.82885        3.14672        4.03848
  C      -8.31581       10.63799        7.78101
  H      -8.53125        9.88440        7.02650
  C      -1.65150        6.81490       11.15688
  H      -1.43508        6.38569       12.13382
  C      -9.32529       11.46235        8.29237
  H     -10.34606       11.34192        7.93239
  C      -7.87333        8.22645        1.95554
  H      -7.57705        7.31765        2.47736
  C      -4.48637        2.54103        4.36973
  H      -3.73594        1.77911        4.16248
  C      -3.04928        7.20990       -0.80641
  H      -3.06741        7.69688       -1.78053
  C      -8.68665       10.55082        0.62800
  H      -8.99980       11.45904        0.11315
  C      -6.02745        5.88574        7.74575
  H      -6.01897        4.79834        7.74527
  C      -9.23783        9.31388        0.26621
  H      -9.98229        9.25394       -0.52760
  C      -9.02704       12.44726        9.24701
  H      -9.81727       13.08691        9.63664
  C      -8.47439       15.09473        5.64219
  H      -9.14691       14.49917        5.00597
  H      -8.55876       14.69026        6.66252
  C      -7.02172       14.90025        5.14008
  H      -6.94112       15.27045        4.10856
  C      -6.58755       13.41406        5.18291
  H      -6.66610       13.05647        6.22167
  H      -7.27209       12.81187        4.57338
  C      -5.16544       13.19607        4.67762
  H      -4.41833       13.78195        5.22761
  C      -4.99237       13.38751        3.20951
  O      -5.89902       13.44748        2.37983
  O      -3.65699       13.50652        2.89115
  C      -3.22677       13.67162        1.48415
  C      -2.78642       11.75326        5.48501
  H      -2.58096       12.64045        4.88950
  H      -2.19172       10.87076        5.24915
  C      -3.53122       11.80589        6.66223
  H      -3.52957       10.97187        7.35898
  H      -3.92533       12.74926        7.03964
  H      -6.34184       15.50880        5.75785
  C      -8.90711       16.54882        5.62903
  C      -8.78517       17.35140        6.77886
  C      -9.40629       17.14316        4.45404
  C      -9.14893       18.70460        6.75874
  H      -8.40477       16.90696        7.70017
  C      -9.77155       18.49520        4.42790
  H      -9.51128       16.53648        3.55339
  C      -9.64388       19.28206        5.58146
  H      -9.04997       19.30600        7.66255
  H     -10.15959       18.93340        3.50839
  H      -9.93062       20.33317        5.56370
  C      -3.78438       14.98524        0.91070
  H      -3.35575       15.16075       -0.08653
  H      -4.87420       14.94240        0.82873
  H      -3.50593       15.82892        1.55681
  C      -3.64714       12.44612        0.65639
  H      -3.20721       12.51575       -0.34920
  H      -3.28064       11.52763        1.13430
  H      -4.73553       12.38724        0.56740
  C      -1.69762       13.74273        1.61096
  H      -1.30292       12.81789        2.05202
  H      -1.24393       13.87771        0.61962
  H      -1.40220       14.58713        2.24762
127
A_TS3
  Ni     -4.76976       11.15863        4.68012
  P      -4.49371        9.02827        4.94772
  O      -2.36679        8.77619        7.06131
  O      -5.62377       10.32943        7.50196
  O      -2.99780        8.21605        2.36110
  O      -6.23222       10.68423        3.50011
  O      -4.50287        6.09301        5.60826
  C      -1.95893        8.21812        8.27174
  C      -5.10260        8.21839        6.50913
  C      -6.38373        9.41678        3.16378
  C      -5.59519        8.41217        3.70090
  H      -5.66533        7.36506        3.42543
  C      -5.03507        4.87550        5.18707
  C      -3.16934        5.88375        1.64817
  H      -3.19712        5.54824        2.68208
  C      -5.14292        6.81040        6.61703
  C      -0.13991        7.31720        4.50321
  H       0.86988        6.92111        4.40684
  C      -1.90002        8.25895        5.85909
  C      -1.66381        9.11237        9.30887
  H      -1.70142       10.18209        9.11334
  C      -6.59795       11.09293        8.14603
  C      -3.01855        7.70575        0.03190
  H      -2.91937        8.77076       -0.16329
  C      -3.03509        7.24974        1.35653
  C      -2.77373        8.36523        4.74991
  C      -2.24009        7.97702        3.49836
  C      -6.40685        4.70832        4.94010
  H      -7.09709        5.52555        5.13865
  C      -8.10287       10.25061        1.54753
  H      -7.77064       11.25432        1.80213
  C      -7.47100        9.15414        2.17144
  C      -6.29800        6.91010        8.72870
  H      -6.74421        6.41229        9.58814
  C      -0.60335        7.73779        5.75384
  H       0.02942        7.68270        6.63618
  C      -5.69459        8.94453        7.56664
  C      -4.12246        3.84391        4.92753
  H      -3.06567        4.00736        5.13061
  C      -1.92718        6.83085        8.48016
  H      -2.17776        6.15518        7.66547
  C      -1.32855        8.60870       10.57212
  H      -1.09817        9.30172       11.38034
  C      -3.28157        4.97003        0.59296
  H      -3.39521        3.91041        0.81951
  C      -8.91828        7.64946        0.90502
  H      -9.23369        6.63498        0.66110
  C      -6.28250        8.30593        8.67039
  H      -6.71224        8.90200        9.47138
  C      -7.09636       12.98624        9.56487
  H      -6.75511       13.79615       10.20842
  C      -0.94759        7.44275        3.37118
  H      -0.58754        7.15371        2.38659
  C      -1.58176        6.34336        9.74669
  H      -1.55813        5.26720        9.91463
  C      -3.26594        5.41038       -0.73844
  H      -3.35757        4.69462       -1.55389
  C      -5.95884        2.44302        4.16324
  H      -6.32002        1.49633        3.76495
  C      -6.15455       12.13267        8.97332
  H      -5.08699       12.25869        9.14267
  C      -6.85981        3.48462        4.43104
  H      -7.92293        3.35112        4.23486
  C      -7.96550       10.89265        7.90299
  H      -8.28621       10.08862        7.24406
  C      -1.28144        7.22536       10.79522
  H      -1.01610        6.83756       11.77745
  C      -8.89468       11.74692        8.50886
  H      -9.95711       11.59915        8.32003
  C      -7.89612        7.85064        1.83822
  H      -7.43426        6.98751        2.31502
  C      -4.59128        2.62887        4.40966
  H      -3.88409        1.82529        4.20766
  C      -3.13829        6.77960       -1.01201
  H      -3.12814        7.13306       -2.04235
  C      -9.12457       10.04567        0.61285
  H      -9.59864       10.90420        0.13701
  C      -5.72648        6.14833        7.70547
  H      -5.72079        5.06165        7.74546
  C      -9.53772        8.74634        0.28716
  H     -10.33452        8.58775       -0.43938
  C      -8.46664       12.79476        9.33928
  H      -9.19600       13.45608        9.80424
  C      -8.91187       14.47661        5.25374
  H      -9.44343       13.61175        4.82765
  H      -8.81916       14.29291        6.33490
  C      -7.49845       14.54336        4.62520
  H      -7.58611       14.69146        3.54119
  C      -6.68179       13.25895        4.89847
  H      -6.56549       13.14130        5.98663
  H      -7.22170       12.38103        4.52638
  C      -5.28083       13.30640        4.26102
  H      -4.91135       14.33382        4.37177
  C      -5.23703       13.07663        2.75592
  O      -6.18708       13.26677        2.00624
  O      -3.97315       12.75601        2.35783
  C      -3.64097       12.62345        0.91053
  C      -3.22880       11.61741        5.73331
  H      -2.32695       11.24271        5.24293
  H      -3.35732       11.28951        6.76430
  C      -3.68042       12.94802        5.37139
  H      -4.06882       13.55963        6.18871
  H      -3.02764       13.49583        4.69220
  H      -6.96526       15.41870        5.03264
  C      -9.71513       15.74194        5.01541
  C      -9.77165       16.75837        5.98700
  C     -10.39471       15.94625        3.79909
  C     -10.48307       17.94324        5.75385
  H      -9.25525       16.61531        6.93774
  C     -11.10730       17.12822        3.56051
  H     -10.36514       15.16824        3.03487
  C     -11.15397       18.13252        4.53808
  H     -10.51667       18.71546        6.52251
  H     -11.62935       17.26372        2.61334
  H     -11.71054       19.05126        4.35518
  C      -3.81142       13.98846        0.22633
  H      -3.46532       13.92116       -0.81477
  H      -4.86168       14.29670        0.22878
  H      -3.20972       14.75214        0.73810
  C      -4.49915       11.52758        0.26245
  H      -4.11994       11.33098       -0.75141
  H      -4.43585       10.60252        0.84713
  H      -5.54739       11.82981        0.19588
  C      -2.16455       12.20527        0.95397
  H      -2.05346       11.24375        1.47116
  H      -1.77659       12.10232       -0.06879
  H      -1.56269       12.95873        1.47923
121
A_12tBA
  Ni      0.98290       -0.78123       -1.62786
  P       1.73705        1.23976       -1.80551
  O       2.85721       -1.33794       -1.67573
  O       2.18911        1.07296       -4.77223
  O      -0.57839        3.20518       -1.56046
  O       2.80638        4.04554       -1.60155
  O       0.73948        0.64481        1.03846
  C       5.17805       -0.91291       -2.00488
  C       3.76836       -0.42153       -1.94785
  C       6.15961       -0.27277       -2.78876
  H       5.88365        0.58387       -3.40195
  C       3.45431        0.91414       -2.12836
  H       4.19531        1.68947       -2.30063
  C       1.81543        2.31808       -0.29702
  C       1.33527        2.12193       -4.47405
  C      -0.08453        3.19586       -2.85841
  C       6.85994       -2.52565       -1.27762
  H       7.12884       -3.40100       -0.68626
  C       1.42229        1.85382        0.97655
  C       0.79459        2.91620       -5.49680
  H       1.12341        2.76533       -6.52223
  C       5.54359       -2.05058       -1.25644
  H       4.78167       -2.54432       -0.65637
  C       0.95592        2.27467       -3.12148
  C       2.46471        3.57224       -0.33731
  C       1.65036        2.59958        2.14389
  H       1.32198        2.20692        3.10329
  C       2.28864        3.83909        2.05185
  H       2.45553        4.42790        2.95236
  C      -0.18598        3.85904       -5.17862
  H      -0.62715        4.46662       -5.96731
  C       2.69729        4.33980        0.81072
  H       3.18581        5.30765        0.72573
  C       7.83042       -1.87950       -2.05709
  H       8.85392       -2.25302       -2.07967
  C      -0.64724        3.99369       -3.86405
  H      -1.44711        4.68811       -3.61955
  C       7.47351       -0.75436       -2.81503
  H       8.21763       -0.25635       -3.43638
  C       0.60548       -2.91899       -1.69802
  H       1.46096       -2.88525       -1.01054
  H      -0.08804       -3.68207       -1.33583
  C       1.00065       -3.16460       -3.16213
  H       1.69000       -2.37737       -3.49317
  H       0.10896       -3.12378       -3.80051
  C      -0.85250       -0.20245       -1.55635
  H      -1.21132        0.16920       -2.51848
  H      -0.98828        0.46662       -0.70780
  C      -0.97797       -1.62859       -1.31573
  H      -1.07838       -1.93776       -0.27512
  C      -1.93372       -2.35387       -2.23143
  O      -2.12440       -2.08775       -3.41208
  O      -2.58582       -3.31891       -1.52293
  C      -3.67883       -4.12106       -2.14351
  C       1.68074       -4.52249       -3.30142
  C       0.98894       -5.63930       -3.80442
  C       3.02434       -4.68175       -2.91021
  C       1.62017       -6.88680       -3.91204
  H      -0.04616       -5.52650       -4.12917
  C       3.65758       -5.92561       -3.02016
  H       3.56570       -3.81671       -2.52839
  C       2.95691       -7.03443       -3.51819
  H       1.06988       -7.73979       -4.30974
  H       4.70105       -6.02777       -2.72158
  H       3.45000       -8.00255       -3.60399
  C       3.23299        1.24723       -5.67379
  C       3.59393        0.12227       -6.42849
  C       3.95414        2.44729       -5.77375
  C       4.68585        0.20496       -7.30017
  H       3.02128       -0.79599       -6.31632
  C       5.04033        2.51430       -6.65682
  H       3.67584        3.30486       -5.16486
  C       5.41032        1.39995       -7.42312
  H       4.96773       -0.66897       -7.88598
  H       5.60412        3.44348       -6.73425
  H       6.25701        1.46036       -8.10516
  C      -1.16490        4.35511       -1.03407
  C      -2.35461        4.18315       -0.31515
  C      -0.55415        5.61423       -1.13476
  C      -2.94313        5.29076        0.30856
  H      -2.79819        3.19153       -0.25356
  C      -1.16001        6.71337       -0.51334
  H       0.38002        5.71917       -1.68164
  C      -2.35282        6.55848        0.20840
  H      -3.86840        5.16041        0.86837
  H      -0.68928        7.69315       -0.58661
  H      -2.81573        7.41784        0.69092
  C       0.98279       -0.22249        2.10417
  C       2.28640       -0.53964        2.51494
  C      -0.13121       -0.83823        2.68943
  C       2.46477       -1.48456        3.53282
  H       3.13797       -0.06203        2.03523
  C       0.06496       -1.78881        3.70038
  H      -1.12884       -0.56718        2.34925
  C       1.36008       -2.11224        4.12820
  H       3.47484       -1.73857        3.85183
  H      -0.79902       -2.27027        4.15673
  H       1.50857       -2.84902        4.91593
  C       4.00662        4.72428       -1.80014
  C       5.19391        4.37391       -1.13846
  C       3.99436        5.72944       -2.77792
  C       6.37510        5.05578       -1.45898
  H       5.19015        3.57939       -0.39552
  C       5.18596        6.39525       -3.09127
  H       3.05880        5.96899       -3.27983
  C       6.37869        6.06635       -2.43119
  H       7.29880        4.78418       -0.94956
  H       5.17740        7.17689       -3.84997
  H       7.30220        6.58912       -2.67434
  C      -4.11254       -5.02764       -0.98365
  H      -4.46137       -4.42718       -0.13363
  H      -4.93135       -5.68351       -1.30847
  H      -3.27516       -5.65313       -0.64866
  C      -4.82050       -3.18649       -2.57171
  H      -4.50346       -2.52720       -3.38545
  H      -5.67395       -3.78854       -2.91373
  H      -5.15112       -2.57537       -1.72114
  C      -3.12896       -4.94932       -3.31368
  H      -2.80468       -4.30126       -4.13347
  H      -2.28230       -5.56359       -2.98017
  H      -3.91601       -5.62233       -3.68221
88
B_CAT
  Ni      0.72062       -0.96185        0.11736
  P      -0.65680        0.77525        0.04887
  P       2.27330       -2.51081       -0.27136
  O       2.15424        0.34576        0.24505
  O      -0.21870        1.69282       -2.79837
  O      -3.41521       -0.28196        0.05150
  O      -2.71034        2.94894        0.39325
  O      -0.31672       -0.35938        2.75215
  C       3.02026        2.55839        0.06898
  C       1.84998        1.62665        0.07210
  C       2.94239        3.86183       -0.46603
  H       2.00864        4.20592       -0.90839
  C       0.55610        2.07751       -0.08024
  H       0.28325        3.12639       -0.14992
  C      -1.59467        1.24439        1.57218
  C      -1.50186        1.23074       -2.64952
  C      -3.14146        0.20139       -1.19840
  C       5.36761        2.97544        0.60858
  H       6.31027        2.62475        1.02951
  C      -1.28707        0.61486        2.79918
  C      -2.41520        1.17919       -3.72046
  H      -2.13459        1.54071       -4.70585
  C      -0.64087       -2.26862       -0.17830
  C       4.25427        2.12717        0.59737
  H       4.31786        1.12078        1.00364
  C      -1.85789        0.78130       -1.35359
  C      -2.52093        2.31259        1.59476
  C      -3.65938        4.01556        0.33780
  H      -4.66629        3.66852        0.61382
  H      -3.65717        4.34702       -0.70404
  H      -3.36437        4.84790        0.99455
  C      -1.93228        0.98668        3.99414
  H      -1.70152        0.48943        4.93212
  C      -2.87639        2.01706        3.96572
  H      -3.37733        2.30803        4.88841
  C      -3.68699        0.63886       -3.51147
  H      -4.39249        0.59335       -4.34057
  C      -3.17583        2.69419        2.77915
  H      -3.89543        3.50856        2.78410
  C       0.17865        2.19307       -4.07600
  H       0.13017        1.40964       -4.84755
  H       1.21457        2.51685       -3.94371
  H      -0.44266        3.04829       -4.38264
  C       5.27451        4.27115        0.08167
  H       6.14164        4.93124        0.08635
  C      -1.02744       -2.60324       -1.49627
  H      -0.60123       -2.05798       -2.34039
  C      -4.06018        0.13858       -2.26145
  H      -5.04375       -0.30086       -2.12049
  C       4.05585        4.70876       -0.45862
  H       3.97477        5.71023       -0.88155
  C       2.62603       -2.55971       -2.10674
  H       3.51826       -3.18509       -2.27169
  H       1.77288       -3.08362       -2.56185
  C       3.96047       -2.15754        0.44991
  H       4.61321       -3.02518        0.26386
  H       4.35253       -1.31218       -0.13043
  C       1.97923       -4.32902        0.03516
  H       1.02793       -4.55618       -0.46525
  H       2.77156       -4.89103       -0.48441
  C       2.79661       -1.17220       -2.74970
  H       3.00338       -1.27895       -3.82465
  H       3.62490       -0.61282       -2.29714
  H       1.88844       -0.57033       -2.62201
  C      -1.25538       -2.98218        0.87500
  H      -1.00985       -2.73480        1.90735
  C      -2.54889       -4.32696       -0.69297
  H      -3.27031       -5.12083       -0.88882
  C      -1.96493       -3.61872       -1.75324
  H      -2.23933       -3.85283       -2.78341
  C       0.13700       -0.91040        3.99264
  H       0.95272       -1.58530        3.72230
  H      -0.66211       -1.47498        4.49652
  H       0.51097       -0.12151        4.66112
  C       1.90247       -4.75677        1.51045
  H       1.62319       -5.81746        1.57938
  H       1.14371       -4.17552        2.04886
  H       2.86638       -4.63287        2.02075
  C      -2.19274       -3.99766        0.62407
  H      -2.64666       -4.53317        1.46051
  C       3.94155       -1.77239        1.94027
  H       3.58220       -2.59296        2.57454
  H       3.28786       -0.90422        2.08379
  H       4.95462       -1.50995        2.27848
  C      -4.63924       -0.99354        0.25346
  H      -4.70075       -1.86357       -0.41397
  H      -5.51035       -0.33755        0.10278
  H      -4.60429       -1.32772        1.29320
72
B_Ct1
  Ni      0.60776       -0.99006        0.27758
  P      -0.69640        0.78222       -0.10814
  O       2.05568        0.30592        0.39411
  O      -0.20882        1.68112       -2.93969
  O      -3.47330       -0.22207       -0.11905
  O      -2.90289        2.84852        0.30414
  O      -0.15002       -0.25567        2.54852
  C       2.99774        2.48378        0.23218
  C       1.80947        1.58035        0.13218
  C       2.87836        3.88646        0.32274
  H       1.89018        4.34308        0.35097
  C       0.55819        2.04290       -0.22175
  H       0.33624        3.07424       -0.47739
  C      -1.60968        1.23777        1.43197
  C      -1.49264        1.22442       -2.81160
  C      -3.17147        0.23185       -1.37086
  C       5.42660        2.73107        0.32270
  H       6.41701        2.27556        0.32377
  C      -1.18490        0.65459        2.64497
  C      -2.38843        1.16364       -3.89659
  H      -2.08825        1.50960       -4.88163
  C      -0.82317       -2.24819        0.04650
  C       4.28964        1.91901        0.24260
  H       4.37847        0.83670        0.18460
  C      -1.87586        0.79093       -1.51618
  C      -2.60032        2.24432        1.49732
  C      -3.91638        3.85637        0.29750
  H      -4.88159        3.45354        0.63890
  H      -3.99779        4.17365       -0.74550
  H      -3.63202        4.71303        0.92685
  C      -1.77218        1.00057        3.87488
  H      -1.44926        0.53412        4.80132
  C      -2.78256        1.96675        3.89235
  H      -3.24237        2.24122        4.84091
  C      -3.66814        0.63764       -3.70086
  H      -4.35917        0.58562       -4.54158
  C      -3.20094        2.60105        2.71784
  H      -3.97140        3.36633        2.75923
  C       0.22920        2.13305       -4.22305
  H       0.18736        1.32412       -4.96765
  H       1.26606        2.44528       -4.07358
  H      -0.37028        2.98704       -4.57286
  C       5.29540        4.12458        0.40305
  H       6.17993        4.75769        0.46958
  C      -1.27303       -2.62266       -1.23577
  H      -0.87620       -2.12105       -2.11971
  C      -4.07049        0.16245       -2.44988
  H      -5.06217       -0.26141       -2.31935
  C       4.01487        4.69791        0.40589
  H       3.90111        5.77937        0.48145
  C      -1.38119       -2.90967        1.15929
  H      -1.06685       -2.63973        2.16742
  C      -2.77572       -4.28710       -0.28671
  H      -3.51688       -5.07650       -0.41444
  C      -2.23621       -3.63206       -1.40313
  H      -2.56157       -3.90589       -2.40814
  C       0.49497       -0.67019        3.76216
  H       1.35452       -1.26075        3.43953
  H      -0.17641       -1.28907        4.37503
  H       0.83151        0.20252        4.33767
  C      -2.34614       -3.91821        0.99619
  H      -2.75795       -4.41822        1.87484
  C      -4.71143       -0.91272        0.07749
  H      -4.77546       -1.79183       -0.57706
  H      -5.56955       -0.24557       -0.09598
  H      -4.69365       -1.23206        1.12199
  C       1.97220       -2.26904       -0.64300
  C       2.01568       -2.46773        0.73132
  H       2.64690       -1.55898       -1.11753
  H       1.42021       -2.94798       -1.28997
  H       1.49371       -3.30555        1.19167
  H       2.73326       -1.91647        1.33808
72
B_Cc1
  Ni      0.73749       -0.74111        0.21423
  P       0.97461        1.56599        0.13811
  O       2.66975       -0.72049        0.08693
  O       1.73591        2.55775       -2.62628
  O      -1.77509        2.56473        0.53015
  O       0.79367        4.48100        1.10185
  O       0.84385       -0.01746        2.54934
  C       4.82359        0.24523       -0.11640
  C       3.33724        0.41471       -0.05232
  C       5.68832        1.27802       -0.53513
  H       5.27687        2.23822       -0.84286
  C       2.72941        1.65297       -0.12338
  H       3.27123        2.59022       -0.19842
  C       0.74361        2.24485        1.84181
  C       0.47961        2.99225       -2.30380
  C      -1.32527        3.00434       -0.69248
  C       6.77072       -1.19445        0.20056
  H       7.18698       -2.16035        0.48696
  C       0.75014        1.31670        2.90407
  C      -0.30904        3.75445       -3.18820
  H       0.07431        4.03950       -4.16388
  C       0.85135       -2.66361        0.41909
  C       5.38577       -0.99701        0.24328
  H       4.71497       -1.79495        0.55285
  C       0.00164        2.62544       -1.01830
  C       0.71424        3.62062        2.16780
  C       0.79474        5.88501        1.37033
  H      -0.13654        6.19841        1.86582
  H       0.86885        6.36393        0.39033
  H       1.65580        6.17193        1.99223
  C       0.67684        1.73067        4.24605
  H       0.67187        1.00591        5.05523
  C       0.61084        3.09840        4.52717
  H       0.55258        3.42843        5.56364
  C      -1.59568        4.13995       -2.80559
  H      -2.20529        4.72758       -3.49087
  C       0.63255        4.05258        3.50377
  H       0.60143        5.11098        3.74864
  C       2.25820        2.87719       -3.91841
  H       1.63078        2.45655       -4.71817
  H       3.24851        2.41517       -3.94414
  H       2.35046        3.96522       -4.05554
  C       7.62101       -0.15832       -0.20991
  H       8.69927       -0.31244       -0.24591
  C       1.79751       -3.37532       -0.34083
  H       2.43567       -2.83721       -1.04030
  C      -2.12008        3.76710       -1.56438
  H      -3.13087        4.05608       -1.29041
  C       7.07209        1.07847       -0.58082
  H       7.72330        1.88795       -0.91093
  C       0.05715       -3.37313        1.33998
  H      -0.68767       -2.85520        1.94729
  C       1.16199       -5.45896        0.74869
  H       1.28104       -6.53545        0.87284
  C       1.94750       -4.76207       -0.18199
  H       2.68420       -5.29808       -0.78266
  C       1.28952       -0.94287        3.56188
  H       1.49401       -1.87133        3.02640
  H       0.50318       -1.10629        4.31221
  H       2.19997       -0.56425        4.04409
  C       0.22127       -4.76009        1.51476
  H      -0.39291       -5.28882        2.24567
  C      -3.07728        2.97198        0.96201
  H      -3.85912        2.58004        0.29496
  H      -3.15052        4.06788        1.01487
  H      -3.19323        2.54435        1.96116
  C      -1.29911       -0.78274       -0.01305
  C      -0.64170       -0.98559       -1.23835
  H      -1.68499        0.19767        0.25960
  H      -1.71141       -1.63537        0.52351
  H      -0.54539       -1.98526       -1.65838
  H      -0.48068       -0.15752       -1.92960
72
B_TS1
  Ni      0.66267       -0.74324        0.21573
  P       0.88632        1.45013        0.34543
  O       2.58765       -0.78441        0.17417
  O       1.56893        1.92541       -2.52322
  O      -1.83466        2.70047        0.64697
  O       1.23441        4.31876        0.95554
  O       0.02917        0.22125        2.96541
  C       4.74137        0.18668       -0.00868
  C       3.25864        0.35088        0.10362
  C       5.64035        1.26311        0.14166
  H       5.26109        2.25724        0.37339
  C       2.64152        1.58755        0.11916
  H       3.15508        2.53948        0.03455
  C       0.59164        2.29460        1.96705
  C       0.39411        2.56290       -2.23656
  C      -1.35477        2.96009       -0.61415
  C       6.64528       -1.29121       -0.39902
  H       7.03212       -2.28890       -0.60771
  C       0.24111        1.57121        3.12869
  C      -0.32269        3.30553       -3.19516
  H       0.06245        3.42411       -4.20415
  C       0.80827       -2.71986        0.00300
  C       5.26505       -1.09573       -0.27419
  H       4.56752       -1.92340       -0.37848
  C      -0.07989        2.41614       -0.90728
  C       0.85211        3.67840        2.10873
  C       1.51512        5.71876        1.02303
  H       0.62945        6.28780        1.34285
  H       1.78859        6.00578        0.00424
  H       2.35213        5.92541        1.70654
  C       0.12054        2.20979        4.37845
  H      -0.15303        1.64899        5.26775
  C       0.36316        3.58297        4.47070
  H       0.27238        4.07769        5.43703
  C      -1.54826        3.87576       -2.84323
  H      -2.10647        4.44763       -3.58365
  C       0.73234        4.33085        3.34779
  H       0.93043        5.39509        3.44304
  C       2.12690        2.07187       -3.83081
  H       1.45928        1.65475       -4.59974
  H       3.06093        1.50496       -3.80381
  H       2.33760        3.12751       -4.05931
  C       7.52946       -0.21277       -0.25439
  H       8.60456       -0.36565       -0.34823
  C       1.16938       -3.17836       -1.27946
  H       0.85223       -2.62440       -2.16389
  C      -2.08167        3.70209       -1.56284
  H      -3.05144        4.12501       -1.31539
  C       7.01990        1.06553        0.01951
  H       7.69919        1.90901        0.14445
  C       1.20170       -3.46759        1.12835
  H       0.91627       -3.13941        2.12848
  C       2.35885       -5.05963       -0.29939
  H       2.95752       -5.96259       -0.41606
  C       1.94970       -4.33237       -1.42792
  H       2.23526       -4.66658       -2.42600
  C      -0.20675       -0.56341        4.13848
  H      -0.28596       -1.59384        3.78252
  H      -1.14451       -0.27102        4.63471
  H       0.62952       -0.47890        4.84711
  C       1.98119       -4.62330        0.97851
  H       2.29299       -5.18275        1.86121
  C      -3.08057        3.28468        1.03286
  H      -3.90803        2.90629        0.41399
  H      -3.04355        4.38214        0.96778
  H      -3.22773        2.98214        2.07306
  C      -1.06112       -1.98889        0.12120
  C      -1.28809       -0.56987        0.14911
  H      -1.29287       -2.55418        1.02380
  H      -1.32067       -2.51997       -0.79320
  H      -1.57926       -0.06572       -0.77407
  H      -1.63668       -0.10143        1.06794
72
B_P1
  Ni      0.73467       -0.81017        0.30277
  P       0.92430        1.34069        0.41218
  O       2.66554       -0.87061        0.27565
  O       1.54012        1.76460       -2.47016
  O      -1.79366        2.60351        0.75665
  O       1.23990        4.20911        1.02805
  O       0.13205        0.08709        3.03959
  C       4.80263        0.14466        0.04108
  C       3.31596        0.27076        0.15844
  C       5.62468        1.20919       -0.38403
  H       5.17440        2.16234       -0.65748
  C       2.67831        1.49925        0.16168
  H       3.18326        2.45950        0.12359
  C       0.63945        2.17280        2.04067
  C       0.37398        2.41240       -2.16890
  C      -1.33934        2.84154       -0.51640
  C       6.79869       -1.24634        0.26135
  H       7.25193       -2.20541        0.51385
  C       0.31271        1.43899        3.20307
  C      -0.35903        3.14284       -3.12402
  H       0.00524        3.24400       -4.14264
  C       0.10788       -2.74827       -0.59283
  C       5.41133       -1.08787        0.35426
  H       4.77048       -1.90779        0.66945
  C      -0.07176        2.28908       -0.82728
  C       0.87823        3.55994        2.18363
  C       1.49725        5.61322        1.09665
  H       0.60476        6.16655        1.42520
  H       1.75735        5.90752        0.07637
  H       2.33627        5.83265        1.77374
  C       0.18821        2.07440        4.45459
  H      -0.06977        1.50724        5.34459
  C       0.40692        3.45142        4.54811
  H       0.31337        3.94261        5.51606
  C      -1.57535        3.72308       -2.75568
  H      -2.14665        4.28574       -3.49326
  C       0.75669        4.20801        3.42471
  H       0.93763        5.27524        3.52094
  C       2.06878        1.88664       -3.79162
  H       1.38255        1.46007       -4.53884
  H       3.00100        1.31603       -3.77639
  H       2.27876        2.93730       -4.04322
  C       7.60636       -0.17858       -0.15538
  H       8.68663       -0.30194       -0.23099
  C       0.98715       -3.04449       -1.66410
  H       0.69420       -2.76683       -2.67686
  C      -2.08272        3.57113       -1.46226
  H      -3.04584        4.00122       -1.20151
  C       7.01133        1.04962       -0.48092
  H       7.62876        1.88343       -0.81578
  C       0.51678       -3.09485        0.72626
  H      -0.17674       -2.95474        1.55562
  C       2.57984       -4.05386       -0.12833
  H       3.53009       -4.55886        0.04036
  C       2.20016       -3.69184       -1.43592
  H       2.86234       -3.91207       -2.27253
  C      -0.09274       -0.70225        4.20990
  H      -0.14706       -1.73405        3.85304
  H      -1.03944       -0.43122        4.70131
  H       0.73722       -0.60060        4.92437
  C       1.74371       -3.75750        0.94585
  H       2.03279       -4.03121        1.95981
  C      -3.04344        3.17230        1.15089
  H      -3.87148        2.77544        0.54460
  H      -3.02456        4.26984        1.07582
  H      -3.17405        2.87648        2.19512
  C      -1.24769       -2.06708       -0.79480
  C      -1.20626       -0.85581        0.15045
  H      -2.07824       -2.76942       -0.59843
  H      -1.33293       -1.74577       -1.84147
  H      -1.68733        0.04043       -0.25274
  H      -1.60234       -1.07040        1.15347
94
B_P2
  Ni      1.26734       -1.00331        0.90865
  P       0.83392        1.16379        0.66739
  O       3.07425       -0.54725        0.27915
  O       0.54755        1.11109       -2.30373
  O      -1.93453        1.87532        1.63437
  O       0.52087        4.12583        0.75586
  O       1.11779        0.35625        3.52608
  C       4.65013        0.90593       -0.76111
  C       3.28776        0.67479       -0.18777
  C       4.91537        1.95702       -1.66419
  H       4.10449        2.61583       -1.97194
  C       2.34034        1.67588       -0.13828
  H       2.52457        2.70106       -0.44426
  C       0.77492        2.25542        2.16141
  C      -0.62673        1.55142       -1.75260
  C      -1.90188        1.93876        0.26486
  C       6.99402        0.23450       -0.93224
  H       7.80113       -0.43856       -0.64186
  C       0.96255        1.71872        3.45485
  C      -1.74384        1.90626       -2.53355
  H      -1.69553        1.87206       -3.61840
  C      -2.87016       -2.27352        0.70386
  C       5.70893        0.04308       -0.41170
  H       5.50506       -0.76886        0.28225
  C      -0.66023        1.61104       -0.33541
  C       0.65843        3.65960        2.04104
  C       0.99077        2.54933        4.59262
  H       1.12916        2.13161        5.58597
  C       0.84757        3.93032        4.43260
  H       0.87276        4.57492        5.31062
  C      -2.92838        2.28763       -1.89865
  H      -3.79525        2.56163       -2.49897
  C       0.68553        4.50201        3.16612
  H       0.58969        5.57967        3.06359
  C       7.24598        1.28716       -1.82341
  H       8.24513        1.43454       -2.23285
  C      -3.92413       -1.42952        0.30496
  H      -3.70609       -0.57489       -0.33626
  C      -3.02542        2.29675       -0.50390
  H      -3.96304        2.56556       -0.02525
  C       6.19856        2.14608       -2.18885
  H       6.38059        2.96087       -2.88990
  C      -3.18306       -3.37679        1.52286
  H      -2.38405       -4.04756        1.84390
  C      -5.53698       -2.77583        1.52915
  H      -6.56187       -2.97090        1.84414
  C      -5.24347       -1.67523        0.71282
  H      -6.04346       -1.01055        0.38465
  C      -4.49854       -3.62858        1.93161
  H      -4.71481       -4.49233        2.56093
  C      -1.43113       -1.98841        0.28815
  C      -0.56428       -1.47707        1.46032
  H      -1.43436       -1.24535       -0.52162
  H      -0.99251       -2.90829       -0.13328
  H      -1.04093       -0.59962        1.91529
  H      -0.49088       -2.24835        2.24497
  P       1.94530       -3.12447        0.74255
  C       1.89169       -3.75154       -1.02212
  H       2.50017       -4.66894       -1.07736
  H       0.84953       -4.04508       -1.21775
  C       3.74754       -3.37198        1.17539
  H       3.94682       -4.45394        1.23590
  H       4.30796       -2.97691        0.31833
  C       1.08221       -4.55105        1.59304
  H       0.02107       -4.47718        1.31463
  H       1.46325       -5.48712        1.15504
  C       2.35030       -2.72107       -2.06804
  H       2.30132       -3.16104       -3.07489
  H       3.37856       -2.38723       -1.88550
  H       1.71027       -1.83125       -2.03710
  C       1.21684       -4.59224        3.12520
  H       0.59336       -5.39637        3.54086
  H       0.89393       -3.64621        3.57921
  H       2.25306       -4.78335        3.43208
  C       4.19907       -2.63884        2.45113
  H       3.67773       -3.00571        3.34481
  H       3.99863       -1.56657        2.34488
  H       5.27763       -2.78308        2.61151
  C      -3.16792        2.15782        2.30180
  H      -3.94876        1.44267        2.00610
  H      -2.94545        2.04583        3.36607
  H      -3.50392        3.18609        2.10070
  C       0.66916        1.09817       -3.72759
  H      -0.05086        0.40325       -4.18566
  H       0.52793        2.10460       -4.14963
  H       1.68878        0.75501       -3.92163
  C       1.32336       -0.22793        4.81429
  H       2.23780        0.16034        5.28703
  H       0.46139       -0.05084        5.47498
  H       1.43086       -1.29887        4.62652
  C       0.38154        5.53493        0.56350
  H       0.27683        5.66845       -0.51659
  H      -0.51462        5.92021        1.07252
  H       1.26962        6.07695        0.92169
93
B_Ct_O
  Ni      0.55953       -1.71765        0.41688
  P       0.98958        0.34929        0.75413
  O       2.47558       -1.97262        0.15428
  O       1.34780        0.43652       -2.13608
  O      -1.46865        2.14630        1.23404
  O       1.64077        3.13699        1.36617
  O       0.16842       -0.84322        3.44244
  C       4.69344       -1.14860       -0.08483
  C       3.24100       -0.89957        0.17289
  C       5.58404       -0.12020       -0.45745
  H       5.21019        0.89491       -0.58356
  C       2.74066        0.36534        0.42683
  H       3.34465        1.26433        0.50373
  C       0.86563        1.17568        2.40608
  C       0.34847        1.31568       -1.81837
  C      -1.09995        2.18134       -0.08796
  C       6.54963       -2.73311       -0.19728
  H       6.92162       -3.75287       -0.09399
  C       0.50685        0.48217        3.58388
  C      -0.33605        2.07482       -2.78559
  H      -0.05920        2.01767       -3.83476
  C       5.19653       -2.46065        0.03355
  H       4.50453       -3.25181        0.31350
  C       0.02329        1.39334       -0.43959
  C       1.26317        2.52843        2.53776
  C       0.50644        1.12876        4.83695
  H       0.22247        0.59515        5.73936
  C       0.88273        2.47143        4.91847
  H       0.88431        2.96787        5.88826
  C      -1.39899        2.88765       -2.38386
  H      -1.93807        3.47355       -3.12759
  C       1.26885        3.18502        3.77940
  H       1.57117        4.22543        3.86325
  C       7.42685       -1.70103       -0.56040
  H       8.48014       -1.91283       -0.74370
  C      -1.79932        2.93901       -1.04589
  H      -2.65091        3.54903       -0.75753
  C       6.93619       -0.39323       -0.69215
  H       7.60747        0.41450       -0.98452
  C      -2.10538       -2.55577        1.32186
  C      -1.36772       -1.44074        0.54993
  H      -1.86306       -3.53852        0.89522
  H      -1.76619       -2.55950        2.36737
  H      -1.65844       -0.46639        0.96301
  H      -1.65212       -1.45017       -0.51816
  C       1.66079       -4.13023        2.30562
  H       1.32505       -3.09380        2.21738
  H       2.13306       -4.43299        3.23916
  C       1.53513       -4.99780        1.28646
  H       1.90011       -6.02113        1.35217
  C       0.91179       -4.62943        0.00023
  O       0.33794       -3.55693       -0.26914
  O       0.99893       -5.64564       -0.87753
  C       0.51175       -5.51384       -2.28643
  C      -3.61255       -2.34774        1.29085
  C      -4.24281       -1.49329        2.21717
  C      -4.41293       -2.96112        0.30823
  C      -5.62309       -1.26076        2.16627
  H      -3.63909       -1.00814        2.98632
  C      -5.79426       -2.73222        0.25139
  H      -3.94481       -3.62837       -0.41761
  C      -6.40619       -1.88013        1.18129
  H      -6.08959       -0.60106        2.89868
  H      -6.39369       -3.22280       -0.51596
  H      -7.48081       -1.70348        1.14138
  C       0.86919       -6.88715       -2.87095
  H       0.56772       -6.92991       -3.92573
  H       1.95038       -7.06394       -2.80864
  H       0.35129       -7.68719       -2.32655
  C      -1.00811       -5.29131       -2.29531
  H      -1.26986       -4.30627       -1.89840
  H      -1.37285       -5.36431       -3.32935
  H      -1.51049       -6.06617       -1.70091
  C       1.28491       -4.39184       -2.99515
  H       2.36571       -4.56943       -2.92303
  H       1.00622       -4.38650       -4.05832
  H       1.05814       -3.41255       -2.56349
  C       2.02747        4.51199        1.41289
  H       2.91476        4.65589        2.04747
  H       2.26361        4.77863        0.37935
  H       1.20543        5.14412        1.78039
  C      -0.14150       -1.57433        4.63281
  H      -0.34528       -2.59494        4.29920
  H       0.70665       -1.57345        5.33376
  H      -1.03292       -1.16689        5.13294
  C       1.76419        0.33638       -3.49866
  H       2.57851       -0.39268       -3.49290
  H       0.94576       -0.02145       -4.14170
  H       2.13215        1.30262       -3.87549
  C      -2.63336        2.87079        1.63468
  H      -2.51368        3.95104        1.46129
  H      -3.52771        2.50740        1.10776
  H      -2.73099        2.68019        2.70684
93
B_Ct2
  Ni      0.92155       -1.63388        0.29966
  P       0.97335        0.52336        1.03140
  O       2.87120       -1.40932        0.05726
  O       0.91665       -0.03227       -1.65100
  O      -1.45924        2.59317        1.44096
  O       1.29498        3.33611        1.84234
  O       0.45948       -0.95870        3.59439
  C       4.84838       -0.10723       -0.17006
  C       3.39716       -0.20812        0.18849
  C       5.64948        0.98960        0.21025
  H       5.21917        1.79051        0.80937
  C       2.66619        0.88794        0.60655
  H       3.07191        1.89007        0.70119
  C       0.77808        1.21766        2.72557
  C       0.00872        0.99048       -1.48847
  C      -1.20271        2.32176        0.12260
  C       6.79581       -1.08753       -1.27278
  H       7.23786       -1.90092       -1.84839
  C       0.57559        0.38262        3.84916
  C      -0.72058        1.54987       -2.54833
  H      -0.55608        1.23110       -3.57390
  C       5.44589       -1.14865       -0.90880
  H       4.83082       -2.00120       -1.18768
  C      -0.15949        1.40200       -0.14201
  C       1.00918        2.59573        2.96014
  C       0.51950        0.91855        5.15162
  H       0.34501        0.27732        6.01068
  C       0.70151        2.29103        5.33437
  H       0.65971        2.70494        6.34121
  C      -1.68483        2.51776       -2.25043
  H      -2.26075        2.96774       -3.05793
  C       0.95668        3.14190        4.25311
  H       1.12039        4.20285        4.42142
  C       7.57957        0.01207       -0.89615
  H       8.63207        0.05888       -1.17476
  C      -1.94703        2.89384       -0.92895
  H      -2.72892        3.61928       -0.72128
  C       7.00019        1.04859       -0.14902
  H       7.60397        1.90165        0.16059
  C      -1.89712       -1.31848        1.47360
  C      -1.03703       -1.76824        0.28452
  H      -1.62832       -1.89790        2.36616
  H      -1.71497       -0.26098        1.71149
  H      -1.23401       -1.13959       -0.60036
  H      -1.26173       -2.81336        0.04104
  C       1.14670       -3.40880        1.22318
  H       0.22984       -3.75825        1.69585
  H       1.99543       -3.18637        1.86811
  C       1.35586       -3.65154       -0.14539
  H       2.34546       -3.51430       -0.57394
  C       0.37610       -4.39279       -0.96919
  O      -0.67465       -4.88900       -0.56249
  O       0.82046       -4.45877       -2.26369
  C       0.04249       -5.19496       -3.29028
  C      -3.37649       -1.52125        1.16856
  C      -4.06143       -2.66545        1.61843
  C      -4.08719       -0.58221        0.39485
  C      -5.41472       -2.86495        1.31408
  H      -3.52583       -3.40691        2.21322
  C      -5.44035       -0.77612        0.08938
  H      -3.57080        0.30587        0.02757
  C      -6.11075       -1.91901        0.54903
  H      -5.92526       -3.75753        1.67594
  H      -5.97259       -0.03481       -0.50742
  H      -7.16370       -2.07081        0.31269
  C      -0.06106       -6.67951       -2.90377
  H      -0.66803       -6.80743       -2.00268
  H      -0.52385       -7.23960       -3.72866
  H       0.93976       -7.09544       -2.72552
  C       0.90784       -5.01873       -4.54646
  H       0.44062       -5.53008       -5.39885
  H       1.01636       -3.95470       -4.79494
  H       1.90806       -5.44242       -4.38877
  C      -1.33657       -4.54237       -3.47771
  H      -1.22423       -3.47323       -3.70433
  H      -1.85359       -5.01882       -4.32284
  H      -1.94763       -4.65244       -2.57731
  C      -2.56262        3.44666        1.75566
  H      -3.50740        3.03089        1.37601
  H      -2.58737        3.48594        2.84790
  H      -2.41608        4.45976        1.35114
  C       1.26738       -0.45911       -2.97718
  H       2.03241       -1.22267       -2.82660
  H       0.39729       -0.88834       -3.49333
  H       1.67350        0.38334       -3.55272
  C       1.49887        4.74256        1.99834
  H       1.69292        5.11789        0.99016
  H       0.60332        5.23009        2.41111
  H       2.36322        4.95097        2.64611
  C       0.28028       -1.83856        4.70948
  H       1.12975       -1.77474        5.40501
  H      -0.65547       -1.61923        5.24441
  H       0.23124       -2.84121        4.27792
93
B_Cc2
  Ni      3.84415       -1.97046       -0.81275
  P       4.55878        0.27309       -0.61496
  O       5.65059       -2.25898       -1.40645
  O       5.00511        1.84481       -3.21241
  O       2.23147        1.54306        0.59482
  O       5.60342        2.82687        0.64702
  O       4.30826       -1.61173        1.60479
  C       7.85479       -1.65969       -2.03654
  C       6.49348       -1.24654       -1.57411
  C       8.72599       -0.76580       -2.69248
  H       8.39758        0.25272       -2.89552
  C       6.17612        0.07218       -1.32732
  H       6.89596        0.88012       -1.40501
  C       4.89721        0.64295        1.16332
  C       3.94720        2.36134       -2.51414
  C       2.51996        2.22186       -0.56619
  C       9.55772       -3.39805       -2.23478
  H       9.87756       -4.42417       -2.05324
  C       4.74156       -0.39639        2.10457
  C       3.18338        3.44566       -2.98946
  H       3.42783        3.92090       -3.93532
  C       8.28588       -2.98460       -1.82223
  H       7.60912       -3.67406       -1.32295
  C       3.64918        1.73913       -1.27430
  C       5.40516        1.88036        1.62026
  C       5.02375       -0.19916        3.46859
  H       4.89739       -0.99906        4.19216
  C       5.48876        1.05145        3.88783
  H       5.71239        1.20958        4.94216
  C       2.10210        3.91087       -2.23722
  H       1.51385        4.74991       -2.60669
  C       5.68957        2.09694        2.98055
  H       6.07155        3.05278        3.32915
  C      10.41838       -2.49907       -2.88037
  H      11.40669       -2.82198       -3.20661
  C       1.75420        3.30622       -1.02567
  H       0.90087        3.66820       -0.45898
  C       9.99483       -1.18160       -3.11039
  H      10.65176       -0.47873       -3.62283
  C       4.01656       -4.56459       -2.22827
  C       3.73129       -3.93937       -0.86144
  H       3.17643       -4.37637       -2.91314
  H       4.91398       -4.09923       -2.65425
  H       4.55311       -4.14830       -0.15966
  H       2.76130       -4.24527       -0.45479
  C       2.20646       -1.76948       -1.92726
  H       1.91417       -2.69054       -2.42841
  H       2.44395       -0.91947       -2.56727
  C       1.80270       -1.56233       -0.59010
  H       1.80103       -0.56624       -0.15519
  C       0.95105       -2.55482        0.10791
  O       0.58241       -3.63758       -0.34640
  O       0.59269       -2.07024        1.34113
  C      -0.37060       -2.81487        2.18962
  C       4.22056       -6.06951       -2.09665
  C       3.11918       -6.93095       -1.92191
  C       5.51095       -6.63111       -2.11163
  C       3.30172       -8.31125       -1.77195
  H       2.11253       -6.51049       -1.90553
  C       5.69802       -8.01216       -1.96106
  H       6.37307       -5.97787       -2.25327
  C       4.59349       -8.85794       -1.79031
  H       2.43588       -8.96135       -1.64431
  H       6.70577       -8.42770       -1.98289
  H       4.73676       -9.93222       -1.67585
  C      -0.49570       -1.90542        3.42065
  H      -0.87630       -0.91646        3.13295
  H      -1.19051       -2.34855        4.14663
  H       0.48041       -1.77516        3.90652
  C      -1.72000       -2.93520        1.46235
  H      -2.07339       -1.94251        1.15210
  H      -1.63306       -3.57592        0.57991
  H      -2.46548       -3.36725        2.14476
  C       0.20213       -4.18701        2.58003
  H       0.31691       -4.82631        1.70020
  H       1.17854       -4.06931        3.06878
  H      -0.47805       -4.67563        3.29211
  C       4.15788       -2.69832        2.53237
  H       5.11929       -2.93805        3.00708
  H       3.40870       -2.45261        3.29726
  H       3.81576       -3.54303        1.93233
  C       6.10072        4.10656        1.04624
  H       7.09730        4.02228        1.50471
  H       6.16564        4.68936        0.12357
  H       5.41272        4.60054        1.74844
  C       1.10331        1.96247        1.37000
  H       0.17373        1.89518        0.78614
  H       1.06282        1.26594        2.21079
  H       1.23857        2.99006        1.73724
  C       5.31710        2.40872       -4.48858
  H       6.16264        1.82248       -4.85808
  H       4.46993        2.31669       -5.18428
  H       5.60782        3.46653       -4.39989
93
B_TS2
  Ni      1.29105       -0.71158       -1.52672
  P       2.01017        1.36617       -1.39945
  O       3.07320       -1.14495       -2.17832
  O       1.20348        1.27352       -4.10933
  O       0.55692        3.92731       -0.26421
  O       3.50172        3.81942       -0.66493
  O       1.52147       -0.03933        1.18927
  C       5.17023       -0.54556       -3.13661
  C       3.88145       -0.14266       -2.49430
  C       6.30912        0.28626       -3.11111
  H       6.26583        1.23763       -2.58288
  C       3.55870        1.17948       -2.26779
  H       4.19263        2.01680       -2.54120
  C       2.49462        1.92214        0.28946
  C       0.71996        2.45080       -3.60201
  C       0.39691        3.80015       -1.61804
  C       6.45671       -2.18963       -4.40583
  H       6.50865       -3.15620       -4.90695
  C       2.26281        1.09442        1.41170
  C       0.00168        3.38076       -4.37364
  H      -0.17204        3.21169       -5.43271
  C       5.26612       -1.79360       -3.78552
  H       4.39352       -2.44256       -3.79740
  C       0.98481        2.66053       -2.22186
  C       3.28479        3.08161        0.47208
  C       2.77929        1.42916        2.67980
  H       2.59982        0.79067        3.54002
  C       3.53678        2.59397        2.82217
  H       3.93823        2.85236        3.80146
  C      -0.50266        4.52526       -3.75047
  H      -1.06191        5.25317       -4.33706
  C       3.80085        3.43071        1.73073
  H       4.40286        4.32568        1.86389
  C       7.57945       -1.35031       -4.38085
  H       8.50856       -1.66036       -4.85849
  C      -0.32380        4.73899       -2.38120
  H      -0.75561        5.61823       -1.91127
  C       7.50053       -0.11149       -3.72727
  H       8.37215        0.54194       -3.68911
  C       1.06638       -2.76957       -1.22996
  H       1.95542       -2.45653       -0.65317
  H       0.32167       -3.15057       -0.52860
  C       1.46794       -3.75564       -2.32584
  H       2.08218       -3.21798       -3.06044
  H       0.57386       -4.13911       -2.84120
  C      -0.40513       -1.64765       -2.18571
  H      -1.03158       -2.48877       -1.89445
  H      -0.18774       -1.62215       -3.25634
  C      -0.65836       -0.37332       -1.53633
  H      -0.79839        0.52446       -2.13652
  C      -1.37441       -0.40555       -0.24409
  O      -1.50318       -1.40404        0.47097
  O      -1.90012        0.82478        0.03704
  C      -2.73905        1.04232        1.23681
  C       2.26208       -4.91839       -1.74669
  C       1.67806       -6.18362       -1.55946
  C       3.60434       -4.73084       -1.36002
  C       2.41460       -7.24042       -1.00556
  H       0.63995       -6.34348       -1.85558
  C       4.34221       -5.78514       -0.80823
  H       4.06200       -3.75071       -1.49866
  C       3.74981       -7.04428       -0.62850
  H       1.94613       -8.21557       -0.87205
  H       5.38150       -5.62491       -0.52131
  H       4.32457       -7.86498       -0.19994
  C      -3.08890        2.53293        1.12084
  H      -3.62770        2.72993        0.18499
  H      -3.72311        2.83922        1.96394
  H      -2.17245        3.13605        1.12784
  C      -4.00391        0.17256        1.15077
  H      -3.74886       -0.89007        1.20877
  H      -4.68001        0.42353        1.98055
  H      -4.53233        0.36429        0.20713
  C      -1.93379        0.77151        2.51724
  H      -1.70253       -0.29350        2.60977
  H      -0.99788        1.34507        2.50277
  H      -2.52172        1.08777        3.39108
  C       1.11039        1.04621       -5.51924
  H       0.06137        0.97275       -5.84306
  H       1.61672        1.84416       -6.08095
  H       1.61926        0.09388       -5.68737
  C       0.15119        5.15085        0.35325
  H      -0.94032        5.28096        0.30980
  H       0.47008        5.06231        1.39545
  H       0.64335        6.01576       -0.11617
  C       1.41209       -0.99886        2.25229
  H       0.90054       -0.56612        3.12303
  H       0.80506       -1.80579        1.83857
  H       2.40495       -1.36793        2.54614
  C       4.35135        4.96525       -0.56939
  H       4.40423        5.37017       -1.58359
  H       3.92805        5.72143        0.10890
  H       5.35845        4.68707       -0.22520
93
B_P3
  Ni      1.11406       -1.01573       -0.03775
  P       1.75545        0.99632       -0.56088
  O       2.91754       -1.55797       -0.16895
  O       2.59882        0.61723       -3.46311
  O      -0.79082        2.47907       -0.76004
  O       2.90735        3.64458       -1.05643
  O       0.49081        1.23093        2.20104
  C       5.22122       -1.17467       -0.59711
  C       3.82323       -0.65444       -0.51035
  C       6.28162       -0.41994       -1.14147
  H       6.09224        0.57988       -1.52881
  C       3.49307        0.66258       -0.75777
  H       4.20466        1.43427       -1.02924
  C       1.70426        2.45317        0.58155
  C       1.46583        1.37680       -3.40443
  C      -0.27376        2.34327       -2.02592
  C       6.79073       -3.00168       -0.19058
  H       6.98359       -4.00848        0.18019
  C       1.11005        2.40630        1.86265
  C       0.82558        1.87526       -4.55664
  H       1.23750        1.68288       -5.54336
  C       5.49539       -2.47597       -0.12751
  H       4.67333       -3.05707        0.28355
  C       0.94933        1.63313       -2.10744
  C       2.34422        3.65581        0.19615
  C       1.15465        3.51728        2.72776
  H       0.70550        3.47228        3.71581
  C       1.79321        4.68730        2.30785
  H       1.83028        5.54549        2.97790
  C      -0.35231        2.61478       -4.42432
  H      -0.84630        2.99948       -5.31585
  C       2.39008        4.77459        1.04687
  H       2.88460        5.69207        0.73983
  C       7.83764       -2.23992       -0.72813
  H       8.84639       -2.64920       -0.77916
  C      -0.91832        2.85144       -3.16834
  H      -1.84939        3.40522       -3.08516
  C       7.57583       -0.94659       -1.20508
  H       8.38133       -0.34860       -1.63155
  C      -1.14855       -2.30377       -2.07840
  H      -0.94861       -3.18988       -1.46260
  H      -1.96921       -2.56831       -2.76341
  C       0.10613       -1.96865       -2.91809
  H       0.89092       -1.57965       -2.24486
  H      -0.14579       -1.15286       -3.61286
  C      -1.61557       -1.12942       -1.19057
  H      -2.67686       -1.29535       -0.92681
  H      -1.59226       -0.19985       -1.77847
  C      -0.86435       -0.86557        0.12857
  H      -1.25584       -0.00131        0.66758
  C      -0.49460       -1.98951        0.97878
  O       0.38443       -2.79490        0.50177
  O      -0.96128       -2.07384        2.24235
  C      -0.39634       -3.07823        3.20386
  C      -1.96669        3.27417       -0.59057
  C       3.11338        0.24879       -4.74690
  C       3.54135        4.83823       -1.52311
  C      -0.20283        1.17882        3.45230
  H       4.39714        5.11042       -0.88763
  H       3.88961        4.60151       -2.53193
  H       2.82998        5.67622       -1.56360
  H       0.49343        1.27481        4.29896
  H      -0.96697        1.96847        3.51530
  H      -0.68058        0.19750        3.46557
  H      -1.80845        4.30016       -0.95371
  H      -2.82902        2.82754       -1.10774
  H      -2.14948        3.28893        0.48715
  H       3.98420       -0.37519       -4.53109
  H       2.37457       -0.33061       -5.31877
  H       3.42197        1.13399       -5.32374
  C       0.65451       -3.15770       -3.68237
  C       0.10403       -3.54383       -4.91960
  C       1.71820       -3.91617       -3.15554
  C       0.59502       -4.65965       -5.61074
  H      -0.71564       -2.96183       -5.34527
  C       2.21201       -5.03180       -3.84538
  H       2.16259       -3.61614       -2.20592
  C       1.65148       -5.40909       -5.07401
  H       0.15637       -4.94111       -6.56842
  H       3.03948       -5.60322       -3.42464
  H       2.03731       -6.27542       -5.61112
  C      -1.20178       -2.79423        4.47901
  H      -0.91112       -3.50354        5.26524
  H      -1.01272       -1.77729        4.84662
  H      -2.27735       -2.90387        4.28984
  C       1.10109       -2.81644        3.42244
  H       1.67809       -3.01143        2.51381
  H       1.26914       -1.77656        3.73147
  H       1.46533       -3.47519        4.22369
  C      -0.68220       -4.49820        2.69149
  H      -1.75399       -4.61976        2.48475
  H      -0.11404       -4.71158        1.78152
  H      -0.39818       -5.22447        3.46610
115
B_P4
  C       3.92948       -0.28195       -0.82138
  H       3.56408       -1.08606       -0.16481
  H       3.75134       -0.61791       -1.85600
  C       5.45282       -0.11125       -0.60963
  H       5.63743        0.13495        0.44684
  H       5.80916        0.74548       -1.19904
  C       3.09541        1.00027       -0.56987
  H       2.04501        0.74695       -0.78298
  H       3.39526        1.77296       -1.29347
  C       3.20064        1.58649        0.85099
  H       3.26767        0.79631        1.60406
  C       4.37259        2.48583        1.03799
  O       4.92161        3.16836        0.16533
  O       4.83839        2.43265        2.33543
  C       6.09398        3.11111        2.71963
  C       6.23516       -1.35703       -0.98461
  C       6.98237       -1.41394       -2.17554
  C       6.21326       -2.50039       -0.16145
  C       7.68624       -2.57166       -2.53555
  H       7.01530       -0.53738       -2.82436
  C       6.91402       -3.65991       -0.51585
  H       5.63589       -2.47941        0.76421
  C       7.65500       -3.70036       -1.70598
  H       8.26131       -2.58964       -3.46142
  H       6.88542       -4.53178        0.13824
  H       8.20358       -4.60070       -1.98147
  C       6.22985        2.73973        4.20453
  H       6.29626        1.65022        4.32203
  H       7.13769        3.19265        4.62627
  H       5.36189        3.09472        4.77476
  C       7.27643        2.54057        1.91734
  H       7.17996        2.78329        0.85510
  H       8.21646        2.96618        2.29719
  H       7.32450        1.44935        2.03295
  C       5.97961        4.63519        2.55050
  H       5.90177        4.90119        1.49290
  H       5.09810        5.01520        3.08362
  H       6.87047        5.11876        2.97731
  Ni      1.39260        2.44716        1.16671
  P       0.73814        0.81696        2.55453
  P       1.42916        4.03627       -0.49618
  O      -0.48212        3.00063        1.25767
  O      -0.34834       -1.00442        0.45096
  O       3.05265       -0.71271        3.70289
  O      -0.04109       -1.02928        4.78184
  O       1.87156        3.19169        3.91594
  C      -2.80290        2.59161        1.62778
  C      -1.37854        2.16150        1.76585
  C      -3.86093        1.65843        1.62704
  H      -3.63536        0.59596        1.70936
  C      -1.03020        0.99011        2.39771
  H      -1.73529        0.34018        2.90715
  C       0.98643        1.04901        4.37382
  C       0.65011       -1.65036        1.13105
  C       2.39845       -1.50548        2.79642
  C      -4.44331        4.38088        1.35199
  H      -4.66511        5.44320        1.24872
  C       1.50601        2.26845        4.86279
  C       1.04532       -2.96752        0.82690
  H       0.54142       -3.53177        0.04735
  C      -3.11487        3.95839        1.47986
  H      -2.30189        4.68039        1.48415
  C       1.28344       -0.90538        2.15890
  C       0.52487        0.10204        5.31739
  C      -0.52212       -2.03103        5.68060
  H       0.29022       -2.42764        6.30786
  H      -0.91431       -2.82614        5.04084
  H      -1.32468       -1.63904        6.32314
  C       1.62046        2.50886        6.24651
  H       2.02961        3.44388        6.61857
  C       1.19023        1.53061        7.14673
  H       1.27600        1.71522        8.21703
  C       2.11189       -3.54083        1.52345
  H       2.42255       -4.55746        1.28597
  C       0.63488        0.32640        6.70057
  H       0.28666       -0.41157        7.41830
  C      -1.05802       -1.72479       -0.56050
  H      -0.38948       -2.02520       -1.38096
  H      -1.80915       -1.02363       -0.93324
  H      -1.55273       -2.61448       -0.14317
  C      -5.48652        3.44428        1.35754
  H      -6.52043        3.77206        1.25259
  C       2.80400       -2.81988        2.50150
  H       3.64716       -3.27136        3.01721
  C      -5.18828        2.08013        1.49366
  H      -5.99119        1.34289        1.48803
  C       0.70993        3.29494       -2.06183
  H       0.47427        4.13132       -2.73990
  H       1.52443        2.72382       -2.53028
  C       0.23007        5.43820       -0.17766
  H       0.39109        6.19540       -0.96159
  H      -0.77152        5.01560       -0.31861
  C       2.88979        4.92202       -1.26114
  H       3.66811        4.16645       -1.41681
  H       2.55833        5.29484       -2.24390
  C      -0.52003        2.39409       -1.86571
  H      -0.85313        2.00335       -2.83882
  H      -1.35468        2.93980       -1.41042
  H      -0.28586        1.54880       -1.20740
  C       2.29257        4.48110        4.36845
  H       2.48517        5.05212        3.45810
  H       3.21303        4.41423        4.96642
  H       1.50277        4.96961        4.95807
  C       3.47171        6.07703       -0.42978
  H       4.37819        6.46466       -0.91526
  H       3.75320        5.73934        0.57444
  H       2.76283        6.91042       -0.33399
  C       0.32290        6.06025        1.22610
  H       1.30979        6.50136        1.41731
  H       0.13007        5.28903        1.98051
  H      -0.42566        6.85856        1.33973
  C       4.19347       -1.24453        4.37979
  H       4.99010       -1.50812        3.66834
  H       3.92567       -2.12720        4.97956
  H       4.53399       -0.44001        5.03608
99
B_Ct3
  Ni      0.35282       -0.93524        0.83423
  P       2.31356       -0.14172       -0.03855
  O      -0.46143        0.38441       -0.31806
  O       1.53240       -2.84576       -1.19263
  O       4.66728        0.66603       -1.62434
  O       4.36199       -1.94353        1.04726
  O       2.99017        2.57361        1.20107
  C       1.65834        1.26277       -0.91547
  C       0.28199        1.27777       -0.95725
  C       3.14666       -1.11981       -1.37913
  C       2.64678       -2.36014       -1.83483
  C       3.26532       -3.05024       -2.89636
  H       2.88284       -4.00763       -3.23778
  C       4.38446       -2.49103       -3.51819
  H       4.86228       -3.02503       -4.33866
  C       4.89181       -1.25237       -3.11602
  H       5.75123       -0.82430       -3.62473
  C       4.26192       -0.57125       -2.05972
  C       0.93982       -4.03732       -1.72278
  H       0.04802       -4.21189       -1.11786
  H       1.62051       -4.89675       -1.63090
  H       0.65484       -3.90102       -2.77590
  C       5.81406        1.25723       -2.24014
  H       5.96048        2.20721       -1.71923
  H       5.64224        1.44184       -3.31110
  H       6.70474        0.62454       -2.11280
  C       3.71104        0.32088        1.08359
  C       4.62763       -0.67452        1.50325
  C       5.72835       -0.37768        2.32573
  H       6.42128       -1.15568        2.63354
  C       5.91133        0.93792        2.75888
  H       6.75856        1.17895        3.39983
  C       5.01600        1.94694        2.39457
  H       5.16717        2.96057        2.75520
  C       3.91477        1.63635        1.57299
  C       5.30536       -2.98062        1.33481
  H       4.91922       -3.86676        0.82472
  H       5.36983       -3.17274        2.41554
  H       6.30052       -2.72815        0.94098
  C       3.21719        3.93728        1.56671
  H       2.39181        4.49228        1.11292
  H       4.17650        4.30204        1.16935
  H       3.19633        4.06931        2.65834
  C       1.50554       -5.88010        3.19563
  H       0.43904       -6.05327        3.40790
  H       1.68947       -6.24143        2.17132
  C       1.78098       -4.35702        3.25349
  H       1.56614       -3.98858        4.26614
  C       0.93162       -3.56320        2.23343
  H       1.15406       -3.93281        1.22192
  H      -0.12986       -3.76294        2.44185
  C       1.19923       -2.05960        2.27941
  H       2.26618       -1.84566        2.17767
  C       0.66508       -1.40558        3.51040
  O      -0.14606       -1.91172        4.29292
  O       1.16970       -0.13637        3.65824
  C       0.75864        0.70498        4.80917
  C      -1.64548       -1.30608        1.51237
  H      -2.07585       -0.31648        1.36987
  H      -1.61938       -1.70862        2.52284
  C      -1.34789       -2.09745        0.41829
  H      -1.08861       -3.14639        0.54690
  H      -1.54860       -1.74816       -0.59292
  H       2.85072       -4.17685        3.06413
  H       2.29453        1.98875       -1.40836
  C      -0.49387        2.30791       -1.71467
  C      -1.88458        2.41115       -1.50623
  C       0.11174        3.18580       -2.63854
  C      -2.64302        3.37022       -2.18713
  H      -2.35228        1.72682       -0.80269
  C      -0.64694        4.14216       -3.32102
  H       1.17915        3.10880       -2.83886
  C      -2.02848        4.24166       -3.09680
  H      -3.71628        3.43616       -2.00835
  H      -0.16047        4.80707       -4.03475
  H      -2.61849        4.98656       -3.63022
  C       2.35817       -6.66737        4.17329
  C       3.55397       -7.28393        3.76073
  C       1.99308       -6.76619        5.52984
  C       4.36234       -7.97768        4.67163
  H       3.84977       -7.22431        2.71174
  C       2.79699       -7.45782        6.44469
  H       1.06780       -6.29785        5.86842
  C       3.98631       -8.06655        6.01870
  H       5.28145       -8.45272        4.32833
  H       2.49291       -7.52541        7.48913
  H       4.61059       -8.60834        6.72858
  C      -0.75507        0.97080        4.76485
  H      -1.31935        0.05139        4.94560
  H      -1.01781        1.70908        5.53628
  H      -1.03742        1.38171        3.78614
  C       1.19856        0.04295        6.12562
  H       2.27441       -0.17673        6.09666
  H       1.01124        0.73236        6.96153
  H       0.64743       -0.88587        6.29911
  C       1.54083        2.00341        4.56798
  H       1.26536        2.43838        3.59934
  H       1.31330        2.72827        5.36197
  H       2.62059        1.80709        4.56707
99
B_Cc3
  Ni      0.48384       -0.82573        0.93334
  P       2.42738       -0.04476       -0.12524
  O      -0.39629        0.27440       -0.31545
  O       1.80775       -2.78636       -1.07578
  O       4.86527        0.75297       -1.67307
  O       4.55615       -1.51846        1.22675
  O       2.73211        2.81980        0.91351
  C       1.64277        1.18057       -1.14743
  C       0.26921        1.10490       -1.11610
  C       3.39106       -1.05426       -1.34311
  C       2.93903       -2.33982       -1.71632
  C       3.61524       -3.10005       -2.68937
  H       3.26668       -4.09097       -2.96661
  C       4.74685       -2.56010       -3.30769
  H       5.27274       -3.14444       -4.06183
  C       5.20740       -1.27854       -2.98923
  H       6.07696       -0.87128       -3.49807
  C       4.51735       -0.52899       -2.01929
  C       1.23710       -4.02579       -1.50968
  H       0.32444       -4.14190       -0.92027
  H       1.91689       -4.86880       -1.31401
  H       0.98697       -3.99162       -2.57952
  C       6.00753        1.33549       -2.30576
  H       6.09875        2.33345       -1.86886
  H       5.86369        1.41631       -3.39354
  H       6.91830        0.75506       -2.09650
  C       3.70892        0.66778        1.00412
  C       4.67609       -0.19355        1.57855
  C       5.67294        0.27751        2.45035
  H       6.41486       -0.39653        2.86940
  C       5.68597        1.63432        2.78775
  H       6.45076        2.01063        3.46604
  C       4.72061        2.51116        2.28643
  H       4.73543        3.55722        2.57956
  C       3.72835        2.02652        1.41123
  C       5.54347       -2.43725        1.70411
  H       5.27352       -3.40176        1.26635
  H       5.52452       -2.50763        2.80176
  H       6.54933       -2.14635        1.36841
  C       2.72183        4.20537        1.26753
  H       1.85513        4.62256        0.74849
  H       3.63906        4.71104        0.92979
  H       2.60523        4.33990        2.35321
  C      -4.23637       -3.26005       -0.18071
  H      -4.32968       -2.57740       -1.03919
  H      -3.61813       -4.10893       -0.51351
  C      -3.50309       -2.51630        0.96310
  H      -4.11024       -1.66021        1.28707
  C      -2.10791       -2.00553        0.52748
  H      -1.50438       -2.86931        0.20023
  H      -2.21222       -1.33318       -0.33299
  C      -1.36307       -1.26735        1.63472
  H      -1.20200       -1.88284        2.52900
  C      -1.95668        0.04717        2.00920
  O      -2.82013        0.65513        1.37700
  O      -1.40614        0.50928        3.18575
  C      -1.77980        1.83580        3.72443
  C       1.30830       -1.21567        2.76777
  H       0.52445       -0.99084        3.48800
  H       2.20823       -0.60535        2.83514
  C       1.30378       -2.38649        2.01082
  H       2.19359       -2.70239        1.47289
  H       0.51860       -3.13302        2.13196
  H      -3.40496       -3.19168        1.82831
  H       2.19838        1.87124       -1.77282
  C      -0.61264        1.95511       -1.97134
  C      -1.97818        2.08272       -1.63973
  C      -0.12326        2.63345       -3.10759
  C      -2.82223        2.88488       -2.41757
  H      -2.35690        1.55279       -0.76802
  C      -0.97132        3.43018       -3.88344
  H       0.92008        2.51916       -3.39839
  C      -2.32541        3.56226       -3.53977
  H      -3.87352        2.97898       -2.14530
  H      -0.57761        3.94165       -4.76193
  H      -2.98603        4.18209       -4.14592
  C      -5.60866       -3.75983        0.23075
  C      -5.79173       -5.07266        0.70349
  C      -6.72838       -2.90702        0.18638
  C      -7.05204       -5.52244        1.11980
  H      -4.93676       -5.74993        0.74047
  C      -7.99037       -3.35105        0.60115
  H      -6.60680       -1.88669       -0.18008
  C      -8.15714       -4.66192        1.07022
  H      -7.17129       -6.54500        1.47814
  H      -8.84421       -2.67519        0.55427
  H      -9.13894       -5.00990        1.39007
  C      -1.39708        2.93884        2.72358
  H      -2.00626        2.87428        1.81763
  H      -1.54987        3.92360        3.18913
  H      -0.33899        2.84479        2.44463
  C      -3.27548        1.86215        4.08217
  H      -3.51791        1.03095        4.75838
  H      -3.51302        2.80411        4.59745
  H      -3.89135        1.78136        3.18201
  C      -0.91905        1.93283        4.99313
  H       0.14825        1.87981        4.74048
  H      -1.11029        2.88572        5.50547
  H      -1.15530        1.11234        5.68358
99
B_TS3
  C      -4.16963       -4.35158        1.63139
  H      -4.29339       -3.49084        0.95651
  H      -3.71332       -5.15959        1.03756
  C      -3.20210       -3.94904        2.77109
  H      -3.64231       -3.12992        3.35374
  C      -1.82698       -3.49898        2.22739
  H      -1.38588       -4.33376        1.65767
  H      -1.94990       -2.65586        1.53837
  C      -0.84059       -3.10980        3.34316
  H      -0.96967       -3.83339        4.15804
  C      -1.10149       -1.76707        4.01206
  O      -2.17957       -1.18536        4.00011
  O      -0.00482       -1.37312        4.72340
  C      -0.03682       -0.13488        5.54962
  C       2.06866       -3.40990        2.52092
  H       2.87742       -2.87073        3.01941
  H       2.38034       -4.02056        1.67378
  C       0.97772       -3.88750        3.35070
  H       0.58966       -4.88008        3.10885
  H       1.09769       -3.72229        4.42119
  H      -3.07546       -4.80510        3.45493
  C      -5.52488       -4.80137        2.14546
  C      -5.81388       -6.16557        2.33332
  C      -6.51501       -3.85868        2.48278
  C      -7.05245       -6.57889        2.84270
  H      -5.06085       -6.91113        2.07221
  C      -7.75443       -4.26596        2.99230
  H      -6.31049       -2.79660        2.34054
  C      -8.02799       -5.62915        3.17463
  H      -7.25637       -7.64140        2.97564
  H      -8.50813       -3.51959        3.24286
  H      -8.99310       -5.94760        3.56760
  C      -0.30544        1.08501        4.65636
  H      -1.32411        1.06833        4.25967
  H      -0.16819        2.00117        5.24972
  H       0.39954        1.09750        3.81670
  C      -1.07562       -0.28835        6.67158
  H      -0.87598       -1.19677        7.25654
  H      -1.01091        0.57523        7.34874
  H      -2.08847       -0.34115        6.26106
  C       1.38744       -0.09040        6.12129
  H       2.12447       -0.02647        5.31061
  H       1.50091        0.78770        6.77180
  H       1.59634       -0.99111        6.71370
  Ni      0.69564       -2.17808        1.97928
  P       1.99800       -1.10624        0.61363
  O      -0.66102       -0.88695        1.50600
  O       2.71540        1.45183        2.10630
  O       4.52100       -2.66158        0.63638
  O       3.60795        0.13907       -1.51968
  O       1.13180       -3.76631       -0.55942
  C      -1.42991        1.09438        0.44571
  C      -0.32720        0.12321        0.72081
  C      -1.34115        2.07386       -0.56578
  H      -0.45359        2.12332       -1.19489
  C       0.94561        0.26639        0.20341
  H       1.27144        1.09355       -0.41811
  C       2.41821       -1.83527       -1.03949
  C       3.81995        0.65061        1.99026
  C       4.75258       -1.45288        1.24625
  C      -3.65625        1.92940        0.99746
  H      -4.55665        1.86860        1.60910
  C       1.90252       -3.07977       -1.46728
  C       5.07471        1.01918        2.51460
  H       5.20352        1.97145        3.02140
  C      -2.60736        1.02923        1.22037
  H      -2.67618        0.26934        1.99569
  C       3.63462       -0.58413        1.31655
  C       3.17969       -1.08658       -1.96877
  C       4.40163        0.94017       -2.39792
  H       5.33372        0.42502       -2.67374
  H       4.63543        1.84379       -1.82866
  H       3.84454        1.20684       -3.30849
  C       2.17072       -3.57590       -2.75824
  H       1.77580       -4.53533       -3.08014
  C       2.95057       -2.81746       -3.63541
  H       3.15675       -3.20025       -4.63428
  C       6.15620        0.14382        2.39332
  H       7.12485        0.42739        2.80332
  C       3.45924       -1.57076       -3.25857
  H       4.04995       -0.98826       -3.96041
  C       2.87578        2.75179        2.67967
  H       3.18435        2.69107        3.73418
  H       1.88796        3.21472        2.61146
  H       3.60841        3.34841        2.11564
  C      -3.55492        2.90342       -0.00575
  H      -4.37392        3.60094       -0.18108
  C       6.00942       -1.09677        1.76721
  H       6.85532       -1.77485        1.69600
  C      -2.39233        2.96940       -0.78869
  H      -2.30763        3.71537       -1.57917
  C       0.51459       -4.98149       -0.99464
  H      -0.08031       -5.32137       -0.14324
  H       1.26629       -5.74390       -1.24955
  H      -0.14223       -4.80616       -1.85883
  C       5.61777       -3.56373        0.47660
  H       6.01191       -3.88946        1.45088
  H       6.42515       -3.10795       -0.11526
  H       5.20603       -4.42136       -0.06183
93
B_12tBA
  Ni      0.98141       -0.78121       -1.61463
  P       1.71939        1.24206       -1.83644
  O       2.85045       -1.33710       -1.63963
  O       2.32578        0.92211       -4.72230
  O      -0.58906        3.18201       -1.78861
  O       2.64943        4.04951       -1.76341
  O       0.88272        0.65187        0.99286
  C       5.18193       -0.89813       -1.85784
  C       3.76925       -0.41146       -1.86488
  C       6.20675       -0.22803       -2.55696
  H       5.96370        0.65796       -3.14231
  C       3.45631        0.91896       -2.06065
  H       4.19287        1.70711       -2.18608
  C       1.70849        2.39182       -0.38668
  C       1.35906        1.87970       -4.58243
  C      -0.13925        3.03996       -3.07900
  C       6.82646       -2.53936       -1.10517
  H       7.06356       -3.43798       -0.53540
  C       1.32663        1.95019        0.90053
  C       0.78299        2.54914       -5.67913
  H       1.11894        2.34432       -6.69178
  C       5.51005       -2.06484       -1.13725
  H       4.71730       -2.58128       -0.59995
  C       0.94857        2.15008       -3.25215
  C       2.22906        3.70254       -0.50340
  C       1.40972        2.80250        2.01904
  H       1.10580        2.46013        3.00429
  C       1.89705        4.10170        1.85400
  H       1.96345        4.76116        2.71859
  C      -0.24559        3.46744       -5.45600
  H      -0.69658        3.98371       -6.30265
  C       2.31572        4.56545        0.60245
  H       2.71012        5.57268        0.49842
  C       7.83828       -1.86279       -1.80160
  H       8.86235       -2.23486       -1.78185
  C      -0.72416        3.71425       -4.16578
  H      -1.54821        4.40601       -4.01446
  C       7.52162       -0.70631       -2.52986
  H       8.29934       -0.18059       -3.08395
  C       0.59882       -2.92230       -1.68837
  H       1.45589       -2.88831       -1.00257
  H      -0.08983       -3.69306       -1.33210
  C       0.99985       -3.15997       -3.15278
  H       1.68026       -2.36257       -3.47819
  H       0.10881       -3.12633       -3.79268
  C      -0.85185       -0.20542       -1.52831
  H      -1.22147        0.17987       -2.48054
  H      -0.98396        0.45067       -0.66841
  C      -0.97618       -1.63696       -1.30636
  H      -1.08795       -1.95734       -0.26989
  C      -1.93392       -2.34983       -2.22885
  O      -2.12478       -2.07258       -3.40700
  O      -2.58855       -3.32231       -1.53074
  C      -3.67976       -4.11734       -2.16165
  C       1.69620       -4.50871       -3.29716
  C       1.01763       -5.63425       -3.79882
  C       3.04326       -4.65079       -2.91090
  C       1.66487       -6.87334       -3.90967
  H      -0.02025       -5.53508       -4.11944
  C       3.69252       -5.88607       -3.02413
  H       3.57329       -3.77883       -2.52871
  C       3.00486       -7.00371       -3.52078
  H       1.12437       -7.73332       -4.30586
  H       4.73819       -5.97471       -2.72877
  H       3.51031       -7.96524       -3.60907
  C      -4.11671       -5.03601       -1.01246
  H      -4.46660       -4.44435       -0.15670
  H      -4.93548       -5.68775       -1.34569
  H      -3.28055       -5.66590       -0.68259
  C      -4.82086       -3.17872       -2.58286
  H      -4.50167       -2.51117       -3.38897
  H      -5.67365       -3.77722       -2.93282
  H      -5.15311       -2.57623       -1.72678
  C      -3.12786       -4.93395       -3.33919
  H      -2.80135       -4.27747       -4.15133
  H      -2.28199       -5.55174       -3.01012
  H      -3.91419       -5.60305       -3.71639
  C       3.18129        5.36184       -1.96013
  H       4.08398        5.52163       -1.35180
  H       3.43579        5.41162       -3.02208
  H       2.43477        6.13394       -1.72144
  C       0.62499        0.12114        2.29670
  H       1.51740        0.18836        2.93530
  H      -0.21734        0.63767        2.78117
  H       0.36752       -0.92835        2.13098
  C      -1.66045        4.09467       -1.54121
  H      -2.57640        3.78662       -2.06723
  H      -1.82328        4.05804       -0.46075
  H      -1.39034        5.11837       -1.84053
  C       2.77443        0.59230       -6.03920
  H       3.53015       -0.18400       -5.89427
  H       1.95086        0.20081       -6.65428
  H       3.22625        1.46350       -6.53725
116
CAT_A_1
  Ni      2.76876        9.04253       10.17354
  P       0.63844        9.66974       10.09758
  P       4.96407        8.79834       10.48290
  O      -0.28942        9.90334        7.24046
  O       0.96518        6.71416        9.55956
  O       1.17166       12.55704       10.90715
  O       2.51315        8.93774       12.09708
  O      -2.38162       10.13803        9.73095
  C      -1.04974        9.70408        6.08633
  C      -0.69089        8.45145        9.65487
  C       1.39715        9.42692       12.61321
  C       3.08687        9.26030        8.30312
  C       0.35122        9.89694       11.84070
  H      -0.59610       10.23222       12.25469
  C      -3.41929       10.55871       10.55617
  C      -0.73072       13.61840       12.03462
  H      -1.43042       13.22409       11.30136
  C      -2.06266        8.78524        9.62912
  C      -0.24149       13.57612        7.66583
  H      -0.43932       14.48451        7.09850
  C      -0.17859       11.16340        7.79575
  C      -0.40817        9.12154        4.98721
  H       0.65832        8.91547        5.04684
  C       1.31320        5.56899       10.27885
  C       1.55436       13.83972       12.86354
  H       2.61153       13.61022       12.74809
  C       0.64308       13.35669       11.91265
  C       0.27619       11.20391        9.13734
  C       0.53088       12.48322        9.67437
  C      -3.78102        9.89067       11.73675
  H      -3.27797        8.96860       12.01898
  C       2.09889        8.47048       14.82411
  H       2.73130        7.78343       14.26619
  C       3.66705       10.71424        6.40698
  H       3.89290       11.71212        6.02755
  C       6.02332        7.78097        9.31617
  H       6.84084        7.35033        9.91534
  H       5.39582        6.94627        8.97517
  C       1.32489        9.40526       14.10651
  C      -2.71022        6.48420        9.30385
  H      -3.48182        5.73153        9.15025
  C      -0.44961       12.32855        7.06581
  H      -0.79687       12.25394        6.03859
  C      -0.37805        7.08102        9.53165
  C       5.39548        8.06812       12.14217
  H       6.47908        8.18749       12.30247
  H       4.86169        8.67149       12.88583
  C      -4.04436       11.76018       10.18821
  H      -3.73155       12.25985        9.27328
  C       3.38420       10.53595        7.77200
  H       3.38998       11.40856        8.42762
  C      -2.42320        9.98791        6.06549
  H      -2.89607       10.42431        6.94242
  C       3.07129        8.16978        7.40607
  H       2.82372        7.17401        7.77163
  C      -1.16088        8.82040        3.84392
  H      -0.66954        8.36589        2.98432
  C      -1.18414       14.38170       13.11914
  H      -2.25134       14.57902       13.21626
  C       0.45952       10.25363       16.22502
  H      -0.16820       10.96147       16.76617
  C      -1.36707        6.10192        9.35038
  H      -1.07532        5.05928        9.24826
  C       2.62172        3.53888       10.38482
  H       3.29671        2.82815        9.90931
  C       6.60228        8.52530        8.09895
  H       7.15446        7.81681        7.46515
  H       7.30479        9.31093        8.40702
  H       5.81381        8.98117        7.49032
  C       5.80977       10.45941       10.52535
  H       6.87556       10.31291       10.76160
  H       5.74914       10.86370        9.50568
  C       0.26081       13.66440        8.96582
  H       0.46937       14.62481        9.43166
  C      -3.15899        9.68871        4.91182
  H      -4.22685        9.90375        4.88756
  C      -0.28518       14.87478       14.07526
  H      -0.64634       15.46589       14.91545
  C      -5.42629       11.63253       12.18695
  H      -6.20840       12.04725       12.82072
  C       2.18235        4.65836        9.66448
  H       2.49951        4.83261        8.63832
  C      -4.78959       10.43523       12.54286
  H      -5.06953        9.91952       13.46069
  C       3.65943        9.61645        5.53416
  H       3.88722        9.75039        4.47644
  C       0.87475        5.37526       11.59800
  H       0.21359        6.10460       12.06083
  C       3.35576        8.34295        6.04109
  H       3.34346        7.47950        5.37287
  C      -2.53306        9.10529        3.79999
  H      -3.11221        8.87154        2.90776
  C       1.31574        4.24764       12.30118
  H       0.98231        4.09613       13.32714
  C       0.50848       10.30160       14.82720
  H      -0.06461       11.05718       14.29227
  C      -5.04502       12.29312       11.00975
  H      -5.53047       13.22523       10.72282
  C       1.08349       14.59601       13.94271
  H       1.79199       14.96930       14.68127
  C       5.15484       11.43922       11.51655
  H       5.66015       12.41456       11.47068
  H       5.21743       11.07399       12.54962
  H       4.09390       11.58310       11.27596
  C       2.04323        8.41908       16.22161
  H       2.64119        7.68376       16.76046
  C      -3.06932        7.82931        9.44223
  H      -4.11047        8.14235        9.40842
  C       1.22282        9.31006       16.92854
  H       1.18363        9.27469       18.01711
  C       2.18883        3.32712       11.70116
  H       2.52896        2.45395       12.25577
  C       4.97304        6.59518       12.27914
  H       5.47662        5.95236       11.54392
  H       3.89035        6.49505       12.14137
  H       5.22968        6.21864       13.27963
128
CAT_A_2
  Ni      1.82917       -0.25972       -0.64881
  P      -0.29045       -0.03357       -0.07641
  P       3.99955       -0.24188       -1.31744
  O      -1.83927       -2.64170       -0.32387
  O       1.32468       -1.57050        2.00752
  O      -1.06651        1.47418       -2.58033
  O       2.02804        1.58911       -0.08107
  O      -3.08386        0.05344        1.10971
  C      -2.66769       -3.70015        0.04998
  C      -0.87686       -0.74617        1.53528
  C       0.93679        2.28599        0.20444
  C       1.53615       -1.94621       -1.49249
  C      -0.32185        1.71622        0.24721
  H      -1.21925        2.25297        0.54164
  C      -3.97693        1.02739        1.54602
  C      -2.91536        3.05783       -2.29597
  H      -3.47347        2.34717       -1.69048
  C      -2.19412       -0.54021        2.00202
  C      -3.50536       -1.18889       -3.28582
  H      -4.24879       -1.45345       -4.03647
  C      -2.23516       -1.75628       -1.30891
  C      -2.11213       -4.98485        0.02791
  H      -1.09868       -5.11301       -0.34542
  C       2.36366       -1.40719        2.92347
  C      -0.92767        3.61109       -3.59974
  H       0.03708        3.30245       -3.99684
  C      -1.66863        2.70031       -2.83329
  C      -1.56254       -0.50957       -1.32924
  C      -1.85451        0.34125       -2.41673
  C      -3.67235        1.94046        2.56783
  H      -2.72337        1.87327        3.09499
  C       2.47500        4.17111        0.80367
  H       3.27853        3.43899        0.81609
  C       1.02225       -3.10721       -3.59601
  H       0.76861       -3.05641       -4.65605
  C       1.17050        3.73342        0.49530
  C      -1.71433       -1.61300        4.10685
  H      -2.03880       -1.96696        5.08401
  C      -3.20429       -2.09521       -2.26302
  H      -3.69488       -3.06375       -2.21305
  C       0.01561       -1.36815        2.43353
  C      -5.18614        1.11254        0.83952
  H      -5.38543        0.39650        0.04438
  C       1.19820       -1.91956       -2.86512
  H       1.08062       -0.96348       -3.37779
  C      -3.97047       -3.47716        0.52028
  H      -4.37020       -2.46584        0.54043
  C       1.66266       -3.20548       -0.87211
  H       1.89331       -3.26401        0.18984
  C      -2.87843       -6.06529        0.48522
  H      -2.45209       -7.06774        0.47126
  C      -3.41886        4.34210       -2.54282
  H      -4.38429        4.62200       -2.12220
  C       0.38484        6.03187        0.73873
  H      -0.43001        6.75450        0.69595
  C      -0.39307       -1.81503        3.70038
  H       0.32379       -2.30994        4.35113
  C       4.54813       -2.13121        3.66663
  H       5.38562       -2.82319        3.58826
  C      -2.82711        0.02789       -3.37861
  H      -3.01614        0.72383       -4.19265
  C      -4.72647       -4.56891        0.96542
  H      -5.73842       -4.40370        1.33395
  C      -2.69012        5.26310       -3.30874
  H      -3.08795        6.25972       -3.49367
  C      -5.81865        3.03336        2.19250
  H      -6.53506        3.81271        2.44684
  C       3.44004       -2.29998        2.82626
  H       3.40340       -3.10360        2.09444
  C      -4.60378        2.93775        2.88596
  H      -4.36857        3.64918        3.67667
  C       1.17214       -4.35227       -2.96695
  H       1.03918       -5.27518       -3.53206
  C       2.38468       -0.34899        3.84664
  H       1.54876        0.34500        3.89780
  C       1.48876       -4.39438       -1.60111
  H       1.60841       -5.35681       -1.09925
  C      -4.18552       -5.86331        0.95069
  H      -4.77799       -6.70691        1.30192
  C       3.49536       -0.20197        4.68782
  H       3.51252        0.61702        5.40618
  C       0.12967        4.68541        0.45770
  H      -0.87660        4.37783        0.17837
  C      -6.10172        2.12038        1.16612
  H      -7.04109        2.18595        0.61837
  C      -1.44250        4.89169       -3.83142
  H      -0.86569        5.59967       -4.42542
  C       2.72692        5.51804        1.08843
  H       3.74098        5.83698        1.33015
  C      -2.62605       -0.96987        3.26284
  H      -3.65748       -0.80483        3.56576
  C       1.68362        6.45422        1.06027
  H       1.88047        7.50400        1.27760
  C       4.57944       -1.08872        4.60371
  H       5.43978       -0.96639        5.25979
  C       5.08446        0.89142       -0.34155
  C       4.85729        1.02570        1.04147
  C       6.15183        1.59250       -0.93660
  C       5.69573        1.83690        1.81862
  H       4.01896        0.50969        1.50288
  C       6.98159        2.40971       -0.15792
  H       6.33064        1.50294       -2.00712
  C       6.75687        2.53113        1.22093
  H       5.50987        1.92971        2.88775
  H       7.80161        2.95117       -0.62886
  H       7.40319        3.16748        1.82499
  C       4.06340        0.48665       -3.01326
  C       4.86778       -0.00635       -4.05728
  C       3.25859        1.62521       -3.23512
  C       4.86264        0.62709       -5.30906
  H       5.49475       -0.88159       -3.89636
  C       3.26896        2.25888       -4.48313
  H       2.64250        2.00567       -2.42013
  C       4.06563        1.75875       -5.52432
  H       5.48559        0.23549       -6.11286
  H       2.65397        3.14414       -4.64323
  H       4.06546        2.24938       -6.49722
  C       5.00414       -1.78941       -1.41626
  C       4.62172       -2.82571       -2.29636
  C       6.12816       -1.98222       -0.58687
  C       5.36216       -4.01304       -2.35525
  H       3.74702       -2.70844       -2.93278
  C       6.85741       -3.17783       -0.64280
  H       6.43736       -1.19775        0.10062
  C       6.48001       -4.19469       -1.52942
  H       5.05286       -4.79969       -3.04234
  H       7.72505       -3.30786        0.00371
  H       7.05069       -5.12187       -1.57518
105
CAT_A_3
  Ni      1.74785       -0.30530       -0.57913
  P      -0.33693       -0.04174       -0.04746
  O      -1.99799       -2.59594       -0.27565
  O       1.34344       -1.53454        2.01722
  O      -1.01403        1.45742       -2.54886
  O       1.98735        1.50125        0.10308
  O      -3.11507       -0.00393        1.19035
  C      -2.82608       -3.68553        0.00643
  C      -0.88389       -0.75251        1.57895
  C       0.91387        2.22792        0.36848
  C       1.41381       -1.97751       -1.43357
  C      -0.36376        1.70587        0.30481
  H      -1.26153        2.25318        0.57883
  C      -3.98058        1.00466        1.60248
  C      -2.79522        3.12888       -2.31623
  H      -3.42289        2.43513       -1.76115
  C      -2.18975       -0.55034        2.07715
  C      -3.57009       -1.09079       -3.26471
  H      -4.31983       -1.32577       -4.01893
  C      -2.34245       -1.70694       -1.27443
  C      -2.30916       -4.96862       -0.20517
  H      -1.31961       -5.07320       -0.64461
  C       2.40775       -1.26966        2.88250
  C      -0.70943        3.60893       -3.49014
  H       0.26219        3.26253       -3.83630
  C      -1.54016        2.71910       -2.79354
  C      -1.61787       -0.48976       -1.29621
  C      -1.86120        0.36769       -2.38991
  C      -3.65075        1.94220        2.59384
  H      -2.69928        1.87374        3.11612
  C       2.45213        3.97148        1.29830
  H       3.19678        3.18323        1.38895
  C       1.09669       -3.16691       -3.55789
  H       0.93748       -3.13142       -4.63687
  C       1.18570        3.63917        0.77487
  C      -1.62422       -1.51514        4.21307
  H      -1.91077       -1.82567        5.21653
  C      -3.31965       -2.00458       -2.23424
  H      -3.85650       -2.94812       -2.18332
  C       0.04625       -1.32241        2.47390
  C      -5.19314        1.09299        0.90164
  H      -5.41126        0.35888        0.12830
  C       1.19837       -1.97064       -2.82948
  H       1.11420       -1.02098       -3.36056
  C      -4.09514       -3.49169        0.57022
  H      -4.46082       -2.48061        0.73415
  C       1.48978       -3.23037       -0.78812
  H       1.61854       -3.27454        0.29292
  C      -3.08283       -6.07986        0.15756
  H      -2.68800       -7.08260       -0.00196
  C      -3.21729        4.44368       -2.55681
  H      -4.18987        4.76373       -2.18403
  C       0.50725        5.96764        1.04036
  H      -0.24782        6.74477        0.92269
  C      -0.31209       -1.71010        3.77492
  H       0.43673       -2.15751        4.42428
  C       4.58000       -1.93820        3.70394
  H       5.39405       -2.66166        3.73190
  C      -2.83727        0.09366       -3.36019
  H      -2.98656        0.79149       -4.18076
  C      -4.85898       -4.61236        0.92055
  H      -5.84511       -4.47196        1.36199
  C      -2.40022        5.34314       -3.25595
  H      -2.73592        6.36308       -3.43691
  C      -5.77913        3.06456        2.20163
  H      -6.47885        3.86452        2.43787
  C       3.45235       -2.20198        2.91465
  H       3.37163       -3.11355        2.32610
  C      -4.56086        2.96633        2.88832
  H      -4.30562        3.69629        3.65560
  C       1.20284       -4.40418       -2.90520
  H       1.13054       -5.33361       -3.47055
  C       2.47309       -0.08063        3.62426
  H       1.66023        0.63966        3.56760
  C       1.39787       -4.43056       -1.51706
  H       1.47754       -5.38683       -0.99541
  C      -4.35685       -5.90653        0.71673
  H      -4.95417       -6.77358        0.99520
  C       3.60241        0.16351        4.41483
  H       3.65994        1.08747        4.98905
  C       0.21827        4.65698        0.64448
  H      -0.75027        4.42674        0.20334
  C      -6.08688        2.12703        1.20474
  H      -7.02865        2.19452        0.66132
  C      -1.14437        4.91949       -3.71614
  H      -0.49801        5.61031       -4.25625
  C       2.73670        5.28151        1.70009
  H       3.71765        5.52056        2.11139
  C      -2.57544       -0.93330        3.36721
  H      -3.60049       -0.77383        3.69413
  C       1.76534        6.28518        1.57403
  H       1.98810        7.30673        1.88162
  C       4.65790       -0.76000        4.45935
  H       5.53377       -0.56084        5.07493
  N       3.65802       -0.33056       -1.08695
  C       4.26327        0.85760       -1.34459
  C       4.40342       -1.45918       -1.18285
  C       5.60740        0.95031       -1.71165
  H       3.62783        1.72889       -1.21375
  C       5.75642       -1.44114       -1.52747
  H       3.87447       -2.38839       -0.99110
  C       6.37484       -0.21664       -1.80493
  H       6.03750        1.92877       -1.91622
  H       6.30581       -2.37885       -1.58207
  H       7.42592       -0.17326       -2.08673
134
Pt1_PPh3
  C      -2.63860       -2.20454        1.27332
  C      -3.75986       -1.57536        0.69939
  H      -3.61692       -0.91151       -0.15373
  C      -2.85106       -3.05217        2.37981
  H      -1.99882       -3.54777        2.84454
  C      -5.24553       -2.63165        2.30672
  H      -6.24687       -2.79637        2.70432
  C      -5.05008       -1.78476        1.20766
  H      -5.90116       -1.28441        0.74497
  C      -4.13833       -3.26558        2.89022
  H      -4.27759       -3.92807        3.74522
  C      -1.23731       -1.96345        0.71341
  C      -0.22380       -1.48479        1.77161
  H      -1.31446       -1.22212       -0.09482
  H      -0.87284       -2.88842        0.23720
  H      -0.62433       -0.62133        2.31553
  H      -0.00757       -2.27332        2.50784
  P       2.27813       -3.13345        0.88428
  C       4.09309       -3.17510        1.23422
  C       4.63680       -2.16769        2.05369
  C       4.93414       -4.18905        0.73718
  C       5.99779       -2.18683        2.38769
  H       3.99441       -1.36663        2.41325
  C       6.29640       -4.19850        1.06372
  H       4.52893       -4.96336        0.08740
  C       6.82952       -3.20040        1.89230
  H       6.40534       -1.40410        3.02607
  H       6.94059       -4.98381        0.66909
  H       7.88958       -3.20988        2.14454
  C       1.62398       -4.41448        2.05015
  C       2.29343       -4.68739        3.26089
  C       0.39831       -5.06676        1.79611
  C       1.75764       -5.59551        4.18366
  H       3.23776       -4.19350        3.48128
  C      -0.13135       -5.97963        2.71832
  H      -0.13845       -4.87651        0.86853
  C       0.54628       -6.24699        3.91556
  H       2.29459       -5.79804        5.11006
  H      -1.07439       -6.47845        2.49746
  H       0.13435       -6.95712        4.63172
  C       2.12853       -3.91388       -0.78411
  C       2.03645       -5.30505       -0.99416
  C       2.14544       -3.04770       -1.89756
  C       1.95207       -5.81872       -2.29592
  H       2.02324       -5.98638       -0.14476
  C       2.06903       -3.56910       -3.19510
  H       2.24141       -1.97555       -1.72977
  C       1.96655       -4.95271       -3.39768
  H       1.87633       -6.89532       -2.44652
  H       2.08895       -2.89248       -4.04899
  H       1.89937       -5.35468       -4.40818
  Ni      1.47585       -1.00651        0.90934
  P       0.95222        1.13860        0.70463
  O      -1.72283        1.71164        2.03833
  O       1.53663        0.47660        3.61967
  O       0.21523        1.01143       -2.24670
  O       3.10409       -0.53319       -0.07953
  O       0.46197        4.11274        0.74001
  C      -2.71255        2.23158        2.87885
  C       1.03769        2.29254        2.15965
  C       3.23424        0.69565       -0.55146
  C       2.30137        1.68877       -0.31389
  H       2.41705        2.71561       -0.64785
  C       0.89228        5.33310        0.22747
  C       0.59078        3.07492       -3.51294
  H       0.20828        3.68227       -2.69574
  C       0.87544        3.68652        1.99831
  C      -3.13459        2.23449       -1.33899
  H      -4.07549        2.50501       -1.81626
  C      -1.84271        1.84029        0.66579
  C      -3.46123        1.33019        3.64420
  H      -3.30994        0.26126        3.51208
  C       2.39642       -0.02587        4.59208
  C       1.12314        0.87852       -4.43469
  H       1.13214       -0.20265       -4.31225
  C       0.61336        1.67574       -3.40018
  C      -0.68030        1.53509       -0.08671
  C      -0.83635        1.51120       -1.49018
  C       2.21465        5.78443        0.36185
  H       2.93235        5.20319        0.93680
  C       5.56415        0.05035       -1.20938
  H       5.46163       -0.79433       -0.53261
  C       4.47868        0.94057       -1.34334
  C       1.37427        4.10250        4.31870
  H       1.48482        4.79273        5.15365
  C      -3.05222        2.20603        0.05840
  H      -3.91743        2.43763        0.67380
  C       1.40006        1.84591        3.44888
  C      -0.04504        6.05462       -0.52574
  H      -1.05931        5.66987       -0.61465
  C      -2.87859        3.61759        3.00785
  H      -2.27283        4.29014        2.40445
  C      -4.39353        1.83391        4.56203
  H      -4.98017        1.13986        5.16248
  C       1.07797        3.67044       -4.68406
  H       1.06514        4.75654       -4.77057
  C       5.78414        2.22696       -2.95584
  H       5.85796        3.06678       -3.64675
  C       1.55484        2.73292        4.52710
  H       1.80783        2.34734        5.51139
  C       2.79636       -1.74247        6.24707
  H       2.44349       -2.60510        6.81104
  C      -2.03752        1.87156       -2.12228
  H      -2.09979        1.84071       -3.20755
  C      -3.81924        4.10455        3.92434
  H      -3.95306        5.18011        4.03478
  C       1.58866        2.88600       -5.72813
  H       1.96770        3.35714       -6.63369
  C       1.66240        7.71665       -1.01639
  H       1.96340        8.64515       -1.49882
  C       1.94164       -1.13487        5.31820
  H       0.93506       -1.50633        5.14048
  C       2.58848        6.98208       -0.26128
  H       3.61445        7.33447       -0.16212
  C       3.69409        0.47820        4.78000
  H       4.03502        1.33259        4.19894
  C      -4.57668        3.21673        4.70319
  H      -5.30369        3.60158        5.41698
  C       4.53224       -0.13496        5.72052
  H       5.53815        0.25575        5.87138
  C       4.60243        2.02789       -2.23372
  H       3.76137        2.70243       -2.38483
  C       0.34829        7.24559       -1.14948
  H      -0.37836        7.80767       -1.73493
  C       1.61202        1.48987       -5.59495
  H       2.00997        0.87041       -6.39783
  C       6.74718        0.25473       -1.92854
  H       7.57883       -0.43959       -1.80704
  C       1.03548        4.59425        3.05392
  H       0.88637        5.65789        2.88331
  C       6.86397        1.34434       -2.80332
  H       7.78348        1.50064       -3.36735
  C       4.09033       -1.24447        6.45654
  H       4.74893       -1.71626        7.18406
111
Pt1_Py
  C      -0.24051       -3.50235       -0.75147
  C      -2.00276       -5.00587        0.04056
  H      -2.57833       -5.42195        0.86815
  C      -1.01023       -4.04812        0.29430
  H      -0.82064       -3.72128        1.31807
  C      -0.49659       -3.94918       -2.06248
  H       0.09269       -3.54393       -2.88703
  C      -2.24621       -5.43767       -1.27077
  H      -3.01438       -6.18423       -1.47062
  C      -1.48658       -4.90519       -2.32261
  H      -1.66260       -5.23887       -3.34549
  C       0.81198       -2.43766       -0.47732
  C       0.27986       -1.01328       -0.74960
  H       1.12322       -2.50595        0.57314
  H       1.70045       -2.64086       -1.09264
  H      -0.65550       -0.87651       -0.19295
  H       0.03530       -0.87805       -1.82015
  N       2.94651       -0.37968       -1.51937
  C       4.21234       -0.43777       -1.03306
  C       2.73684       -0.74453       -2.80698
  C       5.28948       -0.87736       -1.80541
  H       4.33470       -0.10591       -0.00686
  C       3.76673       -1.17781       -3.64417
  H       1.70841       -0.68197       -3.15276
  C       5.06961       -1.25335       -3.13611
  H       6.28281       -0.91676       -1.36330
  H       3.54312       -1.45019       -4.67360
  H       5.89254       -1.59365       -3.76256
  Ni      1.58538        0.40521       -0.37925
  P       0.17940        1.59801        0.76538
  O      -2.51512        0.19019        1.23900
  O       1.30957       -0.70013        2.48338
  O      -0.34962        3.29303       -1.63290
  O       2.84988        1.86508       -0.06171
  O      -1.72869        3.01166        2.66015
  C      -3.64974       -0.30445        1.88795
  C      -0.19417        1.19128        2.53819
  C       2.40163        2.97863        0.48243
  C       1.09824        3.11273        0.93414
  H       0.71817        3.99569        1.44052
  C      -1.84850        4.29258        3.19098
  C      -0.95941        5.62811       -1.18683
  H      -1.67540        5.33312       -0.42287
  C      -1.01264        2.02521        3.33409
  C      -3.90831        2.38611       -1.39145
  H      -4.85178        2.57988       -1.89980
  C      -2.64129        1.17920        0.27709
  C      -3.91512       -1.67405        1.77553
  H      -3.28223       -2.29105        1.14109
  C       2.65845       -0.77490        2.83150
  C       0.71041        5.01798       -2.85980
  H       1.26607        4.23718       -3.37484
  C      -0.23650        4.65298       -1.89181
  C      -1.45315        1.87098       -0.06227
  C      -1.53962        2.76891       -1.14838
  C      -0.84884        4.89632        3.96987
  H       0.05069        4.34274        4.22937
  C       4.77941        3.76169        0.59018
  H       5.06620        2.72055        0.46065
  C       3.40596        4.07830        0.61608
  C      -0.45009        0.81292        5.34362
  H      -0.55961        0.65843        6.41579
  C      -3.86130        1.43682       -0.36378
  H      -4.75096        0.88371       -0.07411
  C       0.50471        0.17254        3.21595
  C      -3.00421        4.99981        2.82680
  H      -3.75238        4.50726        2.20854
  C      -4.43720        0.52872        2.69571
  H      -4.19581        1.58633        2.77341
  C      -4.99255       -2.21724        2.48906
  H      -5.20468       -3.28260        2.40696
  C      -0.73386        6.98119       -1.47495
  H      -1.29237        7.73940       -0.92669
  C       3.99595        6.43020        0.89398
  H       3.68548        7.47012        0.99465
  C       0.38705       -0.02267        4.60079
  H       0.94677       -0.82749        5.07213
  C       4.63879       -2.14927        3.02525
  H       5.11251       -3.12908        2.97449
  C      -2.74952        3.04864       -1.80173
  H      -2.76010        3.75382       -2.62952
  C      -5.51501       -0.02816        3.39557
  H      -6.13046        0.61128        4.02753
  C       0.20422        7.36159       -2.44473
  H       0.37411        8.41531       -2.66053
  C      -2.17972        6.93726        4.04580
  H      -2.30840        7.96494        4.38143
  C       3.26727       -2.03576        2.76164
  H       2.66562       -2.90509        2.50491
  C      -1.02755        6.21930        4.39592
  H      -0.25196        6.69057        4.99846
  C       3.40061        0.36953        3.16292
  H       2.91501        1.34249        3.18934
  C      -5.79578       -1.39923        3.29589
  H      -6.63312       -1.82632        3.84586
  C       4.76919        0.23743        3.43087
  H       5.34819        1.12549        3.68176
  C       3.02733        5.42899        0.76171
  H       1.97285        5.69911        0.73892
  C      -3.16247        6.32302        3.25580
  H      -4.06033        6.87168        2.97376
  C       0.92722        6.37357       -3.12985
  H       1.66469        6.65650       -3.88002
  C       5.74703        4.76285        0.72954
  H       6.80493        4.49954        0.71439
  C      -1.16126        1.84178        4.71368
  H      -1.82127        2.49726        5.27753
  C       5.35979        6.10178        0.88437
  H       6.11265        6.88308        0.98740
  C       5.39439       -1.01705        3.36354
  H       6.45876       -1.11099        3.57406
155
Pt2_PPh3
  C       6.41324       -1.07500        1.07217
  H       6.20923       -1.78284        1.88978
  H       6.46664       -1.67304        0.14827
  C       7.79018       -0.40997        1.31300
  H       7.75968        0.14063        2.26434
  H       7.97483        0.33100        0.52100
  C       5.23692       -0.07464        0.94197
  H       4.33521       -0.65980        0.70255
  H       5.42069        0.59022        0.08979
  C       4.97032        0.77206        2.19747
  H       5.08014        0.18004        3.10965
  C       5.80339        2.00130        2.31770
  O       6.09608        2.77379        1.39911
  O       6.24128        2.18783        3.60947
  C       7.09756        3.34860        3.95608
  C       8.92040       -1.42218        1.34983
  C       9.66725       -1.71656        0.19359
  C       9.22725       -2.12125        2.53351
  C      10.68717       -2.67739        0.21555
  H       9.44736       -1.18180       -0.73176
  C      10.24554       -3.08303        2.56131
  H       8.66279       -1.90703        3.44263
  C      10.98039       -3.36532        1.40101
  H      11.25527       -2.88503       -0.69137
  H      10.46830       -3.60858        3.49010
  H      11.77540       -4.11033        1.42173
  C       7.24590        3.20290        5.47811
  H       7.73855        2.25540        5.73263
  H       7.85172        4.02731        5.87866
  H       6.26129        3.21653        5.96256
  C       8.46151        3.21099        3.25974
  H       8.34786        3.27579        2.17321
  H       9.12935        4.01711        3.59618
  H       8.92912        2.25051        3.51534
  C       6.40988        4.67866        3.60521
  H       6.35314        4.82197        2.52352
  H       5.39261        4.70412        4.01371
  H       6.98233        5.50651        4.04934
  Ni      3.08552        1.43619        2.15107
  P       2.34904       -0.01427        3.68967
  O       4.70984       -1.31809        4.90714
  O       2.96067        2.46384        5.32043
  O       1.39523       -2.05794        1.58876
  O       1.25949        2.10251        2.17992
  O       1.71000       -2.14653        5.87651
  C       5.56927       -1.73537        5.92279
  C       2.36616        0.14371        5.55092
  C       0.31386        1.33046        2.68642
  C       0.60412        0.17082        3.38269
  H      -0.14632       -0.42750        3.89272
  C       0.53375       -2.82552        6.17083
  C      -0.36373       -3.68688        2.03717
  H      -0.11801       -3.68447        3.09692
  C       1.94966       -0.88634        6.42500
  C       3.98540       -4.33476        2.89353
  H       4.38028       -5.33207        2.70599
  C       4.10455       -2.22231        4.04858
  C       6.76904       -1.02433        6.05372
  H       6.99029       -0.23035        5.34378
  C       2.33366        3.69051        5.57724
  C       0.08197       -2.88836       -0.22684
  H       0.68508       -2.27880       -0.89656
  C       0.38268       -2.90648        1.14124
  C       2.96932       -1.72531        3.36220
  C       2.40371       -2.57739        2.38793
  C      -0.66182       -2.18299        6.53155
  H      -0.68942       -1.10173        6.64523
  C      -1.29262        3.17385        2.14008
  H      -0.42507        3.81011        1.98419
  C      -1.08325        1.82714        2.50203
  C       2.08570        0.55697        8.35516
  H       1.99812        0.71200        9.42926
  C       4.61472       -3.50834        3.83191
  H       5.49554       -3.84398        4.37260
  C       2.58887        1.40586        6.14509
  C       0.57967       -4.21956        6.00841
  H       1.51810       -4.68599        5.71513
  C       5.21501       -2.74276        6.83196
  H       4.26416       -3.25957        6.72456
  C       7.63642       -1.34126        7.10734
  H       8.57060       -0.79138        7.21499
  C      -1.42529       -4.45638        1.54507
  H      -2.01014       -5.05927        2.23887
  C      -3.50170        1.49492        2.51508
  H      -4.35779        0.83348        2.64760
  C       2.46034        1.61706        7.52663
  H       2.65238        2.60724        7.93317
  C       2.51784        6.04288        6.10265
  H       3.13163        6.90289        6.36827
  C       2.88662       -3.87735        2.16368
  H       2.41584       -4.49944        1.40646
  C       6.09815       -3.05225        7.87459
  H       5.83058       -3.83357        8.58516
  C      -1.74357       -4.44491        0.17865
  H      -2.57274       -5.04351       -0.19535
  C      -1.78170       -4.34853        6.58428
  H      -2.68124       -4.93929        6.74898
  C       3.12742        4.79282        5.91517
  H       4.20080        4.66459        6.03076
  C      -1.81265       -2.95568        6.73896
  H      -2.74057       -2.45743        7.01744
  C       0.94359        3.81371        5.43377
  H       0.35175        2.94285        5.16166
  C       7.30902       -2.35846        8.01539
  H       7.98815       -2.60449        8.83022
  C       0.34833        5.06584        5.62646
  H      -0.72905        5.16765        5.50322
  C      -2.20675        0.99228        2.67941
  H      -2.06611       -0.06043        2.92040
  C      -0.58151       -4.97396        6.21438
  H      -0.54321       -6.05556        6.08977
  C      -0.98873       -3.65815       -0.70252
  H      -1.22473       -3.64685       -1.76596
  C      -2.58933        3.67618        1.98263
  H      -2.73319        4.72066        1.70608
  C       1.82609       -0.70304        7.80865
  H       1.52360       -1.54049        8.43355
  C      -3.69941        2.84088        2.17151
  H      -4.70899        3.23091        2.04371
  C       1.13039        6.18317        5.96018
  H       0.66075        7.15445        6.10885
  P       3.13651        2.58457        0.08160
  C       4.24939        2.29857       -1.38324
  C       3.20899        4.40776        0.36720
  C       1.48573        2.33232       -0.72919
  C       3.84921        1.40349       -2.39776
  C       5.51051        2.92364       -1.49359
  C       3.57067        5.34153       -0.62502
  C       2.83835        4.87459        1.64454
  C       0.85179        1.08108       -0.59951
  C       0.87944        3.32773       -1.51697
  C       4.68512        1.13955       -3.49089
  H       2.87826        0.91564       -2.34165
  C       6.33551        2.66601       -2.59587
  H       5.85312        3.58870       -0.70820
  C       3.56419        6.71421       -0.34061
  H       3.86496        4.99864       -1.61555
  C       2.82799        6.24754        1.92281
  H       2.54272        4.15794        2.40939
  C      -0.36201        0.83022       -1.25271
  H       1.29579        0.31696        0.03806
  C      -0.33799        3.07601       -2.16449
  H       1.34942        4.30466       -1.61741
  C       5.92978        1.77263       -3.59694
  H       4.35530        0.44399       -4.26216
  H       7.30243        3.16377       -2.66613
  C       3.19373        7.16948        0.93205
  H       3.84961        7.42556       -1.11534
  H       2.53917        6.59084        2.91524
  C      -0.95972        1.82733       -2.03639
  H      -0.85023       -0.13548       -1.12883
  H      -0.80069        3.85926       -2.76465
  H       6.57717        1.57244       -4.45027
  H       3.19230        8.23717        1.15028
  H      -1.90969        1.63533       -2.53428
132
Pt2_Py
  C       5.89095       -1.17761        0.78059
  H       5.70305       -1.90483        1.58513
  H       5.81096       -1.73420       -0.16713
  C       7.33446       -0.63729        0.92255
  H       7.42571       -0.11599        1.88672
  H       7.52043        0.11065        0.13811
  C       4.79111       -0.08537        0.81101
  H       3.82523       -0.59748        0.67008
  H       4.92204        0.59961       -0.03895
  C       4.75599        0.75259        2.10432
  H       4.96483        0.15859        2.99879
  C       5.67744        1.92025        2.06609
  O       5.98526        2.56579        1.05909
  O       6.18557        2.20822        3.31984
  C       7.18414        3.28716        3.49382
  C       8.37202       -1.74208        0.84784
  C       8.99956       -2.06833       -0.36902
  C       8.70872       -2.49389        1.99033
  C       9.93230       -3.11146       -0.44559
  H       8.75629       -1.49328       -1.26384
  C       9.64030       -3.53771        1.91998
  H       8.23540       -2.25461        2.94419
  C      10.25641       -3.85111        0.70000
  H      10.40908       -3.34286       -1.39819
  H       9.88939       -4.10300        2.81828
  H      10.98431       -4.66012        0.64398
  C       7.45883        3.25210        5.00477
  H       7.88449        2.28508        5.30157
  H       8.17228        4.04253        5.27569
  H       6.53060        3.40610        5.56951
  C       8.46395        2.95809        2.70636
  H       8.27178        2.97077        1.62959
  H       9.24020        3.70089        2.94065
  H       8.84254        1.96712        2.99127
  C       6.60286        4.65319        3.08979
  H       6.41432        4.68954        2.01308
  H       5.66713        4.84607        3.63186
  H       7.31839        5.44553        3.35426
  N       2.97361        2.65716        0.78983
  C       3.41306        3.91420        1.02259
  C       2.42561        2.37812       -0.41721
  C       3.32002        4.92904        0.06749
  H       3.83862        4.09654        2.00341
  C       2.32141        3.33201       -1.43052
  H       2.06117        1.36308       -0.54437
  C       2.77424        4.63466       -1.18643
  H       3.67992        5.92642        0.31031
  H       1.88546        3.05299       -2.38741
  H       2.70065        5.40211       -1.95543
  Ni      2.81538        1.29215        2.16773
  P       2.25681       -0.24606        3.62892
  O       4.67488       -1.12776        5.18862
  O       2.82561        2.45413        4.82920
  O       1.80296       -2.53548        1.67987
  O       0.89664        1.48164        1.89741
  O       1.58913       -1.98925        6.05044
  C       5.55593       -1.36825        6.24492
  C       2.18530        0.23434        5.42145
  C       0.08475        0.55561        2.38798
  C       0.53158       -0.43984        3.23337
  H      -0.11268       -1.17589        3.70561
  C       0.47549       -2.72203        6.44822
  C       0.17986       -4.23778        2.37376
  H       0.57946       -4.25631        3.38522
  C       1.72195       -0.65089        6.41718
  C       4.43628       -4.39062        3.46055
  H       4.94426       -5.35282        3.41830
  C       4.23852       -2.17018        4.38973
  C       6.77764       -0.68615        6.22730
  H       7.01041       -0.04580        5.37938
  C       2.45801        3.80395        4.90277
  C       0.23663       -3.35261        0.09926
  H       0.69953       -2.68861       -0.62780
  C       0.75548       -3.40569        1.40088
  C       3.12640       -1.87450        3.56366
  C       2.75156       -2.87081        2.63582
  C      -0.79750       -2.15270        6.61109
  H      -0.93780       -1.08231        6.47833
  C      -1.79311        1.90302        1.42024
  H      -1.07557        2.71200        1.30213
  C      -1.34487        0.68634        1.97450
  C       1.63658        1.10433        8.06387
  H       1.43286        1.44101        9.07922
  C       4.88579       -3.41263        4.35660
  H       5.73675       -3.59971        5.00617
  C       2.35694        1.58385        5.80487
  C       0.67132       -4.10374        6.59508
  H       1.66901       -4.51413        6.45077
  C       5.18942       -2.18743        7.32203
  H       4.22377       -2.68823        7.31391
  C       7.65371       -0.83417        7.31128
  H       8.60615       -0.30549        7.30708
  C      -0.92117       -5.03103        2.02347
  H      -1.37168       -5.67326        2.77960
  C      -3.59851       -0.21401        1.71336
  H      -4.29378       -1.04703        1.81588
  C       2.07840        2.02411        7.10787
  H       2.20883        3.07214        7.36454
  C       2.95625        6.08318        5.53130
  H       3.60442        6.80493        6.02696
  C       3.37878       -4.12603        2.58845
  H       3.05044       -4.85967        1.85610
  C       6.07936       -2.33090        8.39420
  H       5.80367       -2.96342        9.23724
  C      -1.44838       -4.99280        0.72500
  H      -2.30510       -5.61132        0.46208
  C      -1.69628       -4.36770        7.09023
  H      -2.54145       -5.00598        7.34257
  C       3.30119        4.72324        5.54037
  H       4.20738        4.37143        6.02926
  C      -1.87624       -2.98564        6.93663
  H      -2.86531       -2.54633        7.06089
  C       1.29133        4.21543        4.24494
  H       0.68688        3.47603        3.72375
  C       7.31083       -1.65841        8.39246
  H       7.99577       -1.77264        9.23128
  C       0.96090        5.57740        4.24334
  H       0.05768        5.90808        3.73194
  C      -2.26577       -0.37422        2.10710
  H      -1.93250       -1.33608        2.49303
  C      -0.41987       -4.92159        6.91323
  H      -0.26729       -5.99411        7.02843
  C      -0.86664       -4.14744       -0.23162
  H      -1.27013       -4.10561       -1.24259
  C      -3.12786        2.06305        1.03119
  H      -3.45846        3.01291        0.61051
  C       1.46333       -0.24271        7.73212
  H       1.12598       -0.96891        8.46814
  C      -4.03764        1.00651        1.17848
  H      -5.07639        1.12885        0.87235
  C       1.78657        6.51137        4.88756
  H       1.52290        7.56807        4.88299
122
A-ex-TS
 Ni                 0.79840000    1.81908200   -0.53693700
 P                 -0.25828500   -0.17873400    0.05087800
 P                  1.93947700    3.78950900   -0.28530600
 O                  1.41536100   -2.13321100   -1.33958600
 O                  2.42262300   -0.63834800    1.62179000
 O                 -3.07643700   -0.54038100   -1.33809000
 O                 -0.51976800    2.67469600    0.63367500
 O                 -1.96521800   -2.43216100    1.01536900
 C                  2.19612300   -3.29129200   -1.33480800
 C                  0.22036700   -1.50108100    1.29940600
 C                 -1.53426200    1.95073300    1.06973500
 C                  2.19166600    1.08922300   -1.64062600
 C                 -1.64612400    0.59044100    0.86619700
 H                 -2.46478200    0.01456000    1.28255500
 C                 -3.13695800   -2.76917300    1.68529900
 C                 -5.46066300   -0.58633500   -1.29463600
 H                 -5.39493900   -1.06462800   -0.31982700
 C                 -0.74869900   -2.45760400    1.68906100
 C                 -1.44183700   -3.07870500   -3.46789400
 H                 -1.68868200   -3.75724000   -4.28339700
 C                  0.14116500   -2.19301900   -1.88313600
 C                  3.46949700   -3.22064300   -1.91326000
 H                  3.78046200   -2.29669200   -2.39577500
 C                  3.70075900   -0.75900000    2.18517600
 C                 -4.32367300    0.31765600   -3.25669500
 H                 -3.39764600    0.54780100   -3.77880200
 C                 -4.28208000   -0.29559100   -1.99461800
 C                 -0.80735800   -1.29386200   -1.34419200
 C                 -2.10493900   -1.34157900   -1.91461800
 C                 -3.43161300   -2.27901800    2.96779100
 H                 -2.70370800   -1.66560300    3.49462900
 C                 -2.23512300    3.88039800    2.52433600
 H                 -1.20292500    4.22101800    2.48968600
 C                  3.08025800    0.44715000   -3.84438800
 H                  2.91177100    0.31164100   -4.91415100
 C                  3.68833800    4.04205500   -0.89287600
 H                  4.06932700    4.94648000   -0.39090900
 H                  4.28765300    3.19188700   -0.54567600
 C                 -2.58173100    2.70340700    1.83086100
 C                  0.75224000   -3.50146700    3.25682300
 H                  0.96643300   -4.27064800    3.99750700
 C                 -0.15164700   -3.07338600   -2.93601700
 H                  0.62275300   -3.73148900   -3.32159400
 C                  1.47012700   -1.58536700    1.95823900
 C                  2.11228300    4.13505000    1.53901900
 H                  2.55012400    5.13795400    1.66887900
 H                  1.08661400    4.15249500    1.92650000
 C                 -4.06320500   -3.55028700    0.97991800
 H                 -3.80432700   -3.90722600   -0.01470600
 C                  2.02362500    0.88991000   -3.02873000
 H                  1.06315100    1.08418700   -3.50224500
 C                  1.74830500   -4.45963900   -0.69944800
 H                  0.76008300   -4.48378700   -0.24552300
 C                  3.46389800    0.79334100   -1.10396700
 H                  3.63748500    0.91095200   -0.03592700
 C                  4.30858000   -4.34292400   -1.84829000
 H                  5.30015700   -4.29491600   -2.29763700
 C                 -6.69647100   -0.25508200   -1.86693000
 H                 -7.61406200   -0.47752300   -1.32344700
 C                 -4.88572200    2.99141100    2.58915700
 H                 -5.92040500    2.64887800    2.59695100
 C                  1.73982700   -2.57254200    2.92209000
 H                  2.71514000   -2.60991700    3.39831700
 C                  5.99392000   -1.49077000    1.99828400
 H                  6.77341500   -2.01717800    1.44872300
 C                  3.82667200    4.17495500   -2.41997000
 H                  4.88336300    4.31253700   -2.68825900
 H                  3.27148900    5.04187700   -2.80351200
 H                  3.46222600    3.27360800   -2.92594300
 C                  1.17027700    5.39486900   -0.88132300
 H                  1.93867200    6.17717000   -0.76879500
 H                  0.98907800    5.28149600   -1.95822600
 C                 -2.42448200   -2.22373600   -2.96016900
 H                 -3.43694200   -2.24400100   -3.35495000
 C                  2.59573300   -5.57327300   -0.65074100
 H                  2.25576500   -6.48167500   -0.15452300
 C                 -6.75502700    0.35195500   -3.12890900
 H                 -7.71729700    0.60647300   -3.57057400
 C                 -5.60750600   -3.36833000    2.85229100
 H                 -6.56826000   -3.60254100    3.30808000
 C                  4.69477500   -1.44271100    1.47389400
 H                  4.44471800   -1.91586500    0.52761400
 C                 -4.67005800   -2.58755000    3.54485000
 H                 -4.90364300   -2.20590100    4.53805300
 C                  4.34450900    0.19346100   -3.29476200
 H                  5.17069300   -0.12821600   -3.92954600
 C                  3.97924300   -0.13745000    3.40960600
 H                  3.18391200    0.37940500    3.94202300
 C                  4.52743100    0.36248300   -1.91360400
 H                  5.50005600    0.16074300   -1.46081400
 C                  3.87610500   -5.52049800   -1.22258800
 H                  4.53056000   -6.38997100   -1.17868000
 C                  5.28268300   -0.19415300    3.92265900
 H                  5.50706500    0.29008600    4.87229900
 C                 -3.92474300    2.27351600    1.86819900
 H                 -4.22007100    1.38916300    1.30583400
 C                 -5.30042300   -3.84358700    1.56903800
 H                 -6.02136100   -4.45119900    1.02323100
 C                 -5.56660100    0.63483800   -3.81871500
 H                 -5.60274200    1.11486700   -4.79597900
 C                 -0.12408200    5.81511000   -0.16248300
 H                 -0.84858600    4.99436100   -0.13120700
 H                 -0.57507900    6.67758100   -0.67384400
 H                  0.08089500    6.11450600    0.87366400
 C                 -3.19430600    4.59380400    3.25203800
 H                 -2.90411800    5.49633800    3.79022600
 C                 -0.50063500   -3.45507900    2.64444400
 H                 -1.27899900   -4.17420200    2.88814200
 C                 -4.52460000    4.15225200    3.28859700
 H                 -5.27366600    4.71056100    3.84963000
 C                  6.29133900   -0.86839700    3.21945600
 H                  7.30300100   -0.90802200    3.62077700
 C                  2.92616200    3.06986600    2.28812700
 H                  3.96854700    3.02878200    1.94438200
 H                  2.47703900    2.08050700    2.13961100
 H                  2.93900200    3.28729400    3.36585400
 C                 -1.19853000    1.94190000   -2.37004500
 C                 -0.64627800    3.12512800   -2.69662400
 H                 -1.98814300    1.86391400   -1.62673400
 H                 -0.91824200    1.01932600   -2.87591200
 H                 -0.97325800    4.04502300   -2.21769500
 H                  0.12647300    3.21357900   -3.46012100
122
A-ex-TS-post
 Ni                 0.55844300    1.50100100   -1.34196300
 P                 -0.24813800   -0.23369600   -0.11387200
 P                  1.96823700    4.17374600    0.43532400
 O                  1.10324900   -2.81088800   -0.94947200
 O                  2.49475500   -0.14358200    1.30144300
 O                 -2.65968800   -0.09557200   -2.00274800
 O                 -0.86105600    2.55520500   -0.51123200
 O                 -1.69280300   -2.42616000    1.31946500
 C                  1.71669300   -4.05540800   -0.81002400
 C                  0.38684600   -1.26297000    1.30162500
 C                 -1.69403100    1.96436700    0.32307000
 C                  2.04893000    0.56556100   -2.09625000
 C                 -1.61259800    0.62305000    0.64388900
 H                 -2.34214400    0.12197300    1.27334100
 C                 -2.80565200   -2.79307500    2.07025500
 C                 -4.83581500   -0.91150700   -1.23895900
 H                 -4.36349100   -1.70862600   -0.66966000
 C                 -0.46459000   -2.19950800    1.93334400
 C                 -1.80113700   -3.49500200   -3.12802300
 H                 -2.16409300   -4.25413300   -3.81949500
 C                 -0.12682200   -2.70525700   -1.57645400
 C                  3.01508300   -4.19197500   -1.31814700
 H                  3.45950400   -3.36159200   -1.86367100
 C                  3.87093800   -0.24255000    1.54086200
 C                 -4.63644700    1.02265200   -2.71359100
 H                 -4.00076200    1.69564100   -3.28544000
 C                 -4.05053600   -0.02813600   -1.99508300
 C                 -0.84792000   -1.51102600   -1.32722900
 C                 -2.03058700   -1.32916100   -2.08075500
 C                 -3.12604500   -2.18323500    3.29341400
 H                 -2.45554500   -1.44210000    3.72352800
 C                 -3.19606000    3.97175100    0.17569300
 H                 -2.74387000    4.17584500   -0.79198300
 C                  3.14680500   -0.95153900   -3.66883800
 H                  3.06638100   -1.70876600   -4.45071300
 C                  3.71883500    4.61494900    0.98245700
 H                  3.69341900    5.51455400    1.62000800
 H                  4.08900500    3.78688400    1.60359600
 C                 -2.76131700    2.84170500    0.89717500
 C                  1.19798200   -2.73368300    3.59266400
 H                  1.51388400   -3.29689300    4.46954800
 C                 -0.59258800   -3.69599100   -2.45275100
 H                 -0.00397800   -4.59524500   -2.61485100
 C                  1.66804700   -1.09454800    1.87360700
 C                  1.05626600    4.36763000    2.06708600
 H                  1.22389300    5.37960700    2.47155500
 H                 -0.01199000    4.28014300    1.82784600
 C                 -3.65822600   -3.74488500    1.49281100
 H                 -3.38001300   -4.19391900    0.54111800
 C                  1.97733500   -0.41700300   -3.09907700
 H                  1.01042000   -0.78658200   -3.44215300
 C                  1.09559400   -5.09829800   -0.10677800
 H                  0.09092100   -4.95969300    0.28658400
 C                  3.32010900    0.99472900   -1.66659700
 H                  3.40126000    1.75117000   -0.88639200
 C                  3.70313000   -5.39608200   -1.11131800
 H                  4.71328900   -5.50930300   -1.50326300
 C                 -6.22522300   -0.73807700   -1.21818700
 H                 -6.83575000   -1.41884200   -0.62582400
 C                 -4.34482000    3.41427000    2.66545900
 H                 -4.78108900    3.19904100    3.64078800
 C                  2.07230400   -1.81287000    3.01224200
 H                  3.06045600   -1.64363900    3.43122900
 C                  5.99169100   -1.34831300    1.21474700
 H                  6.56905400   -2.17762500    0.80775400
 C                  4.68306800    4.82791600   -0.19980300
 H                  5.70506400    5.01530000    0.15972500
 H                  4.38424800    5.68938500   -0.81230500
 H                  4.71201500    3.94530800   -0.85317100
 C                  1.52079300    5.82858100   -0.35951400
 H                  2.02841700    6.63967300    0.18858500
 H                  1.94306000    5.81874000   -1.37547700
 C                 -2.52027300   -2.31024700   -2.95843500
 H                 -3.43958800   -2.12327400   -3.50832000
 C                  1.79323000   -6.29768000    0.08270700
 H                  1.31906100   -7.11097900    0.63098000
 C                 -6.82697900    0.30674200   -1.93446300
 H                 -7.90775600    0.43710500   -1.90970900
 C                 -5.17781900   -3.49465600    3.37606300
 H                 -6.10038400   -3.76714200    3.88591400
 C                  4.60567200   -1.31659000    1.01977600
 H                  4.09492700   -2.10084900    0.46670500
 C                 -4.31421500   -2.54489100    3.94124100
 H                 -4.56767600   -2.07244900    4.88950500
 C                  4.40734100   -0.51386800   -3.23966000
 H                  5.31454300   -0.92103000   -3.68680100
 C                  4.49711300    0.78720200    2.25122100
 H                  3.89466300    1.59753700    2.65345000
 C                  4.48895100    0.45973200   -2.23315300
 H                  5.46255800    0.80457300   -1.88221100
 C                  3.09602900   -6.45091800   -0.41557700
 H                  3.63335800   -7.38531400   -0.26051800
 C                  5.88766700    0.74752000    2.43142300
 H                  6.38010400    1.54867400    2.98141200
 C                 -3.34775600    2.57752600    2.15207000
 H                 -3.00291200    1.72453900    2.73490600
 C                 -4.84693300   -4.08850900    2.14968500
 H                 -5.51049500   -4.82758800    1.70238600
 C                 -6.02665400    1.18697400   -2.67636200
 H                 -6.48285800    2.00447200   -3.23332500
 C                  0.00940300    6.11500200   -0.43160200
 H                 -0.54072700    5.26886600   -0.86013700
 H                 -0.18355900    7.00589900   -1.04677100
 H                 -0.40856100    6.30139000    0.56595600
 C                 -4.19789700    4.80484600    0.68630100
 H                 -4.52807200    5.66911100    0.11003300
 C                 -0.07579400   -2.94185800    3.05730100
 H                 -0.75922600   -3.66778000    3.49107100
 C                 -4.77622900    4.53052400    1.93379000
 H                 -5.55272100    5.18173000    2.33434000
 C                  6.63738600   -0.31846200    1.91647600
 H                  7.71652900   -0.34781000    2.05996400
 C                  1.42683200    3.30603200    3.11743600
 H                  2.46854900    3.41523800    3.45161600
 H                  1.29816000    2.29225600    2.71678900
 H                  0.78599200    3.40317200    4.00543400
 C                 -0.20948000    1.99999100   -3.20436700
 C                  0.69742400    2.98725300   -2.84021100
 H                 -1.26737300    2.10584000   -2.97528300
 H                  0.07143500    1.21026200   -3.89787800
 H                  0.35841900    3.88011900   -2.32209000
 H                  1.71618700    2.98394800   -3.22276300
100
A-iso-TS
 Ni                -1.41809900    0.33910800   -1.74042200
 P                 -0.00671400   -0.07551700   -0.06532800
 O                  1.26256200    0.11546200    2.64515700
 O                 -1.59455300   -2.17219900    1.06927400
 O                 -2.82336200    1.01048400    0.36267500
 O                 -0.54211200    2.18105600   -1.57260600
 O                  2.89615000   -1.23695300   -0.12245100
 C                  2.35649700    0.78778500    3.18064200
 C                  0.63142700   -1.72478900    0.43304000
 C                  0.70011400    2.19803700   -1.12596600
 C                 -0.73149600   -1.23963400   -2.54967400
 C                  1.25107100    1.12324000   -0.44089400
 H                  2.26961700    1.06948300   -0.08068600
 C                  4.10194100   -1.66751800   -0.67894100
 C                 -3.53503600    3.23379100   -0.28523300
 H                 -2.49073600    3.49688300   -0.44261900
 C                  1.97180400   -2.16026600    0.32459900
 C                 -1.77676000    1.85316100    3.81303500
 H                 -2.17233800    2.33550200    4.70564300
 C                  0.00303100    0.70026300    2.67018400
 C                  3.37018200   -0.01626500    3.72140900
 H                  3.23012100   -1.09489900    3.74887300
 C                 -2.68826100   -3.01027200    1.27314400
 C                 -5.17972500    1.52695100    0.32799900
 H                 -5.38324800    0.51289700    0.66749000
 C                 -3.85501300    1.94356900    0.15726600
 C                 -0.76766500    0.58579300    1.49437600
 C                 -2.05979600    1.14467000    1.51939800
 C                  5.28045000   -1.13772700   -0.13988200
 H                  5.22079900   -0.47986200    0.72499100
 C                  2.70688300    3.74031000   -0.79843500
 H                  3.11958300    3.05784400   -0.05720100
 C                  0.98024700   -1.99956900   -4.11350000
 H                  1.85360000   -1.77837300   -4.72843300
 C                  1.47580500    3.44352200   -1.42032800
 C                  1.41243400   -4.31759900    1.26369400
 H                  1.71945200   -5.30683200    1.60028000
 C                 -0.48665900    1.31418100    3.83141700
 H                  0.13881200    1.36966200    4.71932600
 C                 -0.30070800   -2.65469600    0.95582600
 C                  4.12583500   -2.51838100   -1.79389600
 H                  3.19303500   -2.89792600   -2.20586100
 C                  0.40616600   -0.97769900   -3.33615300
 H                  0.85383500    0.01705600   -3.33779300
 C                  2.49781700    2.18271700    3.11270200
 H                  1.71167000    2.78940000    2.66902200
 C                 -1.26763300   -2.53875000   -2.52750000
 H                 -2.14720500   -2.75718300   -1.92370700
 C                  4.53761500    0.58729700    4.20531800
 H                  5.32493200   -0.03581800    4.62813800
 C                 -4.58016900    4.12806300   -0.55191700
 H                 -4.34837100    5.13308800   -0.90213300
 C                  1.64382700    5.54105700   -2.66012600
 H                  1.22642600    6.23883900   -3.38619500
 C                  0.07383500   -3.93301600    1.38939800
 H                 -0.66338700   -4.60352700    1.82194100
 C                 -4.08547700   -4.90249800    0.71834900
 H                 -4.26076500   -5.80193800    0.12930100
 C                 -2.57154500    1.77655200    2.66344900
 H                 -3.57307800    2.19862700    2.64946600
 C                  3.66946100    2.77001200    3.60889000
 H                  3.78317700    3.85220800    3.55587300
 C                 -5.91654900    3.73322600   -0.38218600
 H                 -6.72268500    4.43383200   -0.59472400
 C                  6.55322700   -2.32346700   -1.84016700
 H                  7.50908400   -2.57887700   -2.29507200
 C                 -2.90942300   -4.16884200    0.51217800
 H                 -2.17485000   -4.48451700   -0.22488000
 C                  6.50779800   -1.46764300   -0.73091400
 H                  7.42842500   -1.05655700   -0.31852400
 C                  0.43768500   -3.29265000   -4.09604600
 H                  0.88236500   -4.08365800   -4.69978700
 C                 -3.62664000   -2.57932900    2.22118400
 H                 -3.42467800   -1.67460800    2.79056900
 C                 -0.68430800   -3.55851800   -3.29789600
 H                 -1.11550400   -4.56081300   -3.27976100
 C                  4.69129500    1.98081700    4.15641900
 H                  5.59825500    2.44644000    4.53873300
 C                 -4.80073900   -3.31967900    2.40865000
 H                 -5.53073900   -2.98671900    3.14550000
 C                  0.95210600    4.36511500   -2.35002500
 H                 -0.00124200    4.13357100   -2.81955600
 C                  5.36155400   -2.84508000   -2.36640300
 H                  5.38989600   -3.50194100   -3.23510700
 C                 -6.21404100    2.43410000    0.05248100
 H                 -7.24999700    2.12243400    0.17891100
 C                  3.39674500    4.91760900   -1.10740000
 H                  4.34521900    5.13172000   -0.61479900
 C                  2.36448200   -3.44673100    0.72956900
 H                  3.40678900   -3.74202000    0.64263700
 C                  2.87006000    5.82266200   -2.04112200
 H                  3.40886000    6.73934300   -2.27992600
 C                 -5.03370700   -4.48403000    1.66265300
 H                 -5.94562100   -5.05924300    1.81433900
 C                 -2.65371700    1.08904200   -3.21280200
 H                 -2.08478100    1.01675800   -4.13962200
 H                 -2.86319400    2.09314700   -2.84663600
 C                 -3.27254600   -0.02803000   -2.66495700
 H                 -3.24742600   -0.98838100   -3.17325300
 H                 -3.99880200    0.07469100   -1.85885200
127
A-iso-TS-1
 Ni                 1.01670500   -1.13964600    1.25260600
 P                  0.76997300    0.59395100   -0.21084000
 O                  1.57575000    3.01189100   -1.87777700
 O                  2.26141900   -0.85571500   -2.13411600
 O                  3.25931700   -0.13613700    1.28623100
 O                  0.58085100    0.45717900    2.56898700
 O                 -1.64849400    1.79338200   -1.84034900
 C                  1.16411400    4.34046600   -1.88686200
 C                  0.26671300    0.38709400   -1.96177300
 C                 -0.07105400    1.49259700    2.09971700
 C                 -0.22997100    1.71773800    0.73086600
 H                 -0.80230800    2.53133800    0.30385000
 C                 -2.99367000    2.01333400   -2.13535400
 C                  3.64669700    0.25104900    3.64323900
 H                  2.71877000    0.81874200    3.66786300
 C                 -0.89945000    0.89590300   -2.57773800
 C                  4.84810600    2.87739600   -0.17860600
 H                  5.78889600    3.42405800   -0.13578400
 C                  2.61589100    2.61423400   -1.04667300
 C                  0.59938900    4.80075800   -3.08530600
 H                  0.56161300    4.13111900   -3.94201500
 C                  3.04826000   -1.85665400   -2.71229900
 C                  5.20824600   -1.11461400    2.34127800
 H                  5.49351800   -1.54186800    1.38172100
 C                  4.06219300   -0.31805600    2.43397500
 C                  2.41798200    1.43926400   -0.29354200
 C                  3.47500100    1.02546300    0.53714500
 C                 -3.41191200    3.34828400   -2.20792700
 H                 -2.67341400    4.14164300   -2.11209900
 C                 -1.09993700    3.71962300    2.80998500
 H                 -0.97725500    4.10483500    1.79856800
 C                 -0.67389100    2.41128100    3.11932000
 C                 -0.39319700   -0.27003600   -4.63625800
 H                 -0.64874700   -0.51630100   -5.66592700
 C                  3.82164700    3.32919800   -1.01289600
 H                  3.93601700    4.22432900   -1.62001000
 C                  1.09714600   -0.44328300   -2.75626400
 C                 -3.91014900    0.95759400   -2.25274000
 H                 -3.56602600   -0.07212900   -2.18378000
 C                  1.22267100    5.16488900   -0.75208400
 H                  1.64610900    4.78698000    0.17577900
 C                  0.09189700    6.10433900   -3.14726900
 H                 -0.34471200    6.46330200   -4.07863900
 C                  4.41705700    0.01549000    4.78992900
 H                  4.10449400    0.44368100    5.74134300
 C                 -1.36811200    2.77405900    5.43186600
 H                 -1.47206000    2.40166700    6.45106300
 C                  0.78167000   -0.78451000   -4.07698200
 H                  1.44639200   -1.42504100   -4.65037100
 C                  3.51094000   -4.19107400   -3.10031000
 H                  3.22439000   -5.23852100   -3.01104600
 C                  4.68560400    1.72915500    0.60598200
 H                  5.48248700    1.38701900    1.26031800
 C                  0.71660100    6.46912300   -0.83463000
 H                  0.75961400    7.11069600    0.04485900
 C                  5.57594100   -0.77328800    4.72037000
 H                  6.16755700   -0.95225200    5.61697300
 C                 -5.70031200    2.58503300   -2.52660900
 H                 -6.75546000    2.80732100   -2.67806400
 C                  2.66169300   -3.19753700   -2.59530000
 H                  1.72204800   -3.43804900   -2.10309800
 C                 -4.77130300    3.62758600   -2.40045700
 H                 -5.10143800    4.66419600   -2.45510300
 C                  4.25943000   -1.49097600   -3.31009400
 H                  4.52938300   -0.43865100   -3.37008100
 C                  0.15141800    6.94581700   -2.02618200
 H                 -0.23907000    7.96075500   -2.08031300
 C                  5.10032800   -2.49676300   -3.80773300
 H                  6.04649800   -2.22383000   -4.27326800
 C                 -0.80756200    1.95441500    4.44629400
 H                 -0.46648800    0.94777500    4.67838700
 C                 -5.26484900    1.25333300   -2.45307100
 H                 -5.98061200    0.43662400   -2.53577400
 C                  5.96779600   -1.33939600    3.49926500
 H                  6.86220100   -1.95830300    3.44345300
 C                 -1.65625300    4.54063300    3.79731200
 H                 -1.97606100    5.55097400    3.54224300
 C                 -1.23335800    0.57279600   -3.90380200
 H                 -2.12926400    0.99449500   -4.35184200
 C                 -1.79587000    4.07072300    5.11171800
 H                 -2.22937100    4.71149300    5.87925500
 C                  4.72782900   -3.84475400   -3.70739900
 H                  5.38469500   -4.62217800   -4.09471500
 C                  1.51729200   -2.54923900    2.64397900
 H                  0.60572400   -3.02943400    2.99549100
 H                  2.09646600   -1.98794700    3.37698600
 C                  2.06646400   -2.90598800    1.40640300
 H                  1.64305400   -3.70666900    0.80659100
 H                  3.08313500   -2.61686100    1.14086500
 C                 -4.23954200   -1.14175300    2.06040900
 H                 -4.04421800   -1.52969500    3.07192400
 H                 -4.09804600   -0.05168200    2.10259700
 C                 -3.19616600   -1.74821200    1.08878700
 H                 -3.32263600   -2.84033500    1.06202200
 C                 -1.74731400   -1.39053700    1.51155500
 H                 -1.65421000   -0.29766700    1.52886600
 H                 -1.56608200   -1.76906800    2.52618100
 C                 -0.69643100   -1.96466600    0.55833700
 H                 -0.81667300   -1.61293400   -0.47124800
 C                 -0.71654400   -3.46699200    0.56919600
 O                 -0.90250400   -4.16572600    1.56464900
 O                 -0.57374300   -3.97722700   -0.69981600
 C                 -0.78208000   -5.43002600   -0.95223100
 H                 -3.39051300   -1.37340300    0.07214500
 C                 -5.66589900   -1.46086400    1.65243200
 C                 -6.42415400   -0.54752300    0.89592700
 C                 -6.25356900   -2.69536000    1.99000200
 C                 -7.72881800   -0.85725800    0.48765600
 H                 -5.98789800    0.41555800    0.62845400
 C                 -7.55685500   -3.00968000    1.58388000
 H                 -5.68358900   -3.41329600    2.58185200
 C                 -8.30026400   -2.09065400    0.82957300
 H                 -8.30128900   -0.13149300   -0.09048200
 H                 -7.99400400   -3.96893800    1.86108600
 H                 -9.31606200   -2.33134900    0.51708300
 C                 -2.18636100   -5.85525800   -0.48990800
 H                 -2.38067400   -6.88235900   -0.83001500
 H                 -2.27428700   -5.81903200    0.59929400
 H                 -2.94645300   -5.19868100   -0.93426500
 C                  0.32575800   -6.24900000   -0.27186600
 H                  0.21758000   -7.30873500   -0.54409100
 H                  1.31579400   -5.91092600   -0.60792600
 H                  0.26485100   -6.15475200    0.81658200
 C                 -0.68107100   -5.52249300   -2.48175900
 H                  0.30703200   -5.20149500   -2.83481300
 H                 -0.84239400   -6.56067800   -2.80235800
 H                 -1.44021500   -4.88769400   -2.95623700
94
B-ex-TS
 Ni                 1.12866800   -0.58611500   -0.28081300
 P                 -0.94517100    0.37507900    0.13337700
 P                  3.26355500   -1.27537000    0.12594400
 O                 -2.60282500   -1.95251900    0.03784600
 O                 -0.63493800   -1.27966500    2.75692000
 O                 -2.01264800    2.13404000   -2.25150800
 O                  1.85251100    1.21017200    0.01838400
 O                 -3.30234300    2.03967600    0.67509400
 C                 -1.98528700    0.36160900    1.69366400
 C                  1.00102800    2.22055900    0.08875100
 C                  0.51944700   -2.38367400   -0.56620700
 C                 -0.36832100    2.06589900    0.09918500
 H                 -1.04824600    2.89987100    0.23020300
 C                 -3.09045800    1.24928100    1.77745800
 C                 -4.23375200   -0.71588100   -3.02969200
 H                 -4.98041100   -1.00995500   -3.76669200
 C                 -2.95165100   -1.18823100   -1.04071200
 C                 -2.26890800    0.05031600   -1.13498100
 C                 -2.63669900    0.91096800   -2.19888500
 C                  2.93342300    3.72288300    0.67499000
 H                  3.46658400    2.83165500    0.99707200
 C                 -0.21211000   -4.17687400   -2.08639100
 H                 -0.47373300   -4.49223700   -3.09816200
 C                  3.72288200   -3.07652200    0.31872700
 H                  4.71551700   -3.10400500    0.79737600
 H                  3.00577000   -3.53121300    1.01310700
 C                  1.62495800    3.57974200    0.17111100
 C                 -3.62111700    0.49817600    4.00889800
 H                 -4.24725300    0.54468700    4.89921000
 C                 -3.92510900   -1.58071700   -1.97797000
 H                 -4.42827000   -2.53956600   -1.89107100
 C                 -1.71975500   -0.43836600    2.82889600
 C                  3.80920400   -0.55729600    1.76048900
 H                  4.88104700   -0.77233200    1.89992500
 H                  3.68480500    0.52697800    1.65258000
 C                  0.16233600   -2.84078200   -1.85415200
 H                  0.17429700   -2.15713300   -2.70037900
 C                  0.45778000   -3.32856200    0.48127100
 H                  0.70519700   -3.01381500    1.49278700
 C                  1.54443200    5.99970800   -0.16430600
 H                  1.00246600    6.88212100   -0.50494600
 C                 -2.53244500   -0.37507000    3.97934300
 H                 -2.32199300   -0.99522900    4.84535800
 C                  3.73542300   -3.87684600   -0.99609200
 H                  4.00361700   -4.92329400   -0.79450200
 H                  4.47135700   -3.47656800   -1.70676100
 H                  2.74745500   -3.86408400   -1.47057500
 C                  4.66768700   -0.71568600   -0.99071100
 H                  5.55677800   -1.30330000   -0.70965100
 H                  4.40155500   -1.01225800   -2.01383400
 C                 -3.60424300    0.52678300   -3.14834200
 H                 -3.87198500    1.18982100   -3.96636800
 C                 -0.24089700   -5.10191800   -1.03360600
 H                 -0.51659000   -6.14109700   -1.21498000
 C                  0.09206100   -4.66577500    0.25756400
 H                  0.06984800   -5.36828800    1.09356900
 C                  0.94296100    4.73953400   -0.25349100
 H                 -0.05695000    4.64584600   -0.67507000
 C                  4.98978400    0.78876800   -0.93796300
 H                  4.08608300    1.39607400   -1.05859000
 H                  5.70671300    1.04866200   -1.72978900
 H                  5.44538400    1.05947500    0.02363300
 C                  3.53399800    4.98360300    0.77013100
 H                  4.54363700    5.07260100    1.17162600
 C                 -3.91167300    1.31783400    2.91699400
 H                 -4.75636900    2.00001400    2.95652900
 C                  2.84263300    6.12895600    0.35128300
 H                  3.31107500    7.11045700    0.42002200
 C                  2.98657900   -1.04787800    2.96166600
 H                  3.08955300   -2.13239400    3.10978400
 H                  1.92540100   -0.81308300    2.81399300
 H                  3.32600200   -0.55283400    3.88279200
 C                  0.66131900    0.46141100   -2.90911700
 C                  1.91730100   -0.01766800   -2.96028400
 H                  0.44070200    1.45212900   -2.51918200
 H                 -0.18956600   -0.11539600   -3.26850200
 H                  2.75788900    0.58678700   -2.63057700
 H                  2.14439600   -1.00512700   -3.36300600
 C                 -2.30828600    2.99374900   -3.35369600
 H                 -1.67853800    3.87545800   -3.20481800
 H                 -2.05737100    2.51895100   -4.31392000
 H                 -3.36805900    3.29261800   -3.35963100
 C                 -3.23347600   -3.22625000    0.20028900
 H                 -2.78579400   -3.65116100    1.10094800
 H                 -4.31976600   -3.11129200    0.33543800
 H                 -3.02234900   -3.88078000   -0.65539000
 C                 -4.43244400    2.91290600    0.67157100
 H                 -4.40569400    3.40793200   -0.30277500
 H                 -5.37189900    2.35038000    0.77661400
 H                 -4.36063200    3.66461200    1.47203800
 C                 -0.40225000   -2.13359900    3.88140800
 H                  0.47564200   -2.72939000    3.62125800
 H                 -0.19166500   -1.55107300    4.79052400
 H                 -1.26028700   -2.79881400    4.05928200
94
B-exTS-post
 Ni                -0.51345900    1.02695200   -0.95241700
 P                  0.55436000   -0.71095000    0.15841300
 P                 -1.96704800    2.62624500    0.42073300
 O                  3.43244800   -0.21126000   -0.00508600
 O                  1.51673800    1.43434700    2.13486300
 O                  0.06779900   -2.84196200   -2.01831100
 O                 -2.18682300   -0.00653100   -0.66885400
 O                  1.38987700   -3.24427600    1.44275600
 C                  1.41193000   -0.90825200    1.80747400
 C                 -2.09315000   -1.17534300   -0.05744700
 C                  1.12868300    2.02834300   -1.27046100
 C                 -0.91154600   -1.70555300    0.40553000
 H                 -0.85318600   -2.70230800    0.82964100
 C                  1.70940400   -2.20916100    2.28792900
 C                  3.69542600   -2.71415900   -2.70356500
 H                  4.43460600   -3.16311800   -3.36629200
 C                  3.13108000   -1.17609300   -0.92852900
 C                  1.76634200   -1.55793200   -0.97540500
 C                  1.39852000   -2.51988900   -1.95038200
 C                 -4.39848000   -1.75580100   -0.88272500
 H                 -4.22489600   -1.06905900   -1.70830900
 C                  3.20217900    2.49184800   -2.50650200
 H                  3.91400800    2.18623100   -3.27551700
 C                 -1.52612700    4.27475100    1.23643100
 H                 -2.34207800    4.52403000    1.93460100
 H                 -0.62687700    4.11815700    1.84958600
 C                 -3.38068800   -1.92897200    0.07742900
 C                  2.60829000   -1.31663700    4.34435400
 H                  3.05873700   -1.47045600    5.32438200
 C                  4.09710000   -1.75050600   -1.77534300
 H                  5.13887300   -1.44722800   -1.71820000
 C                  1.76391300    0.18186400    2.63672700
 C                 -2.81795600    1.79659800    1.86951000
 H                 -3.62577200    2.46410400    2.21227100
 H                 -3.28461100    0.88887000    1.46923300
 C                  2.08724900    1.67666700   -2.24203200
 H                  2.00571400    0.74250800   -2.79381200
 C                  1.36802900    3.21051200   -0.54293100
 H                  0.68044600    3.49844300    0.24463300
 C                 -4.81972300   -3.51786600    1.24916700
 H                 -4.98387900   -4.19223200    2.08971700
 C                  2.34802900   -0.01717100    3.90413000
 H                  2.59767600    0.82640800    4.54105000
 C                 -1.30330000    5.44907900    0.26357900
 H                 -0.98988000    6.34647200    0.81636000
 H                 -2.22588400    5.69985200   -0.27549700
 H                 -0.52903500    5.22232000   -0.47999000
 C                 -3.48205400    3.22983700   -0.52826000
 H                 -3.93653300    4.04137100    0.06323500
 H                 -3.11312100    3.68427200   -1.45905200
 C                  2.35654900   -3.10234400   -2.80393600
 H                  2.06250800   -3.84430800   -3.54121100
 C                  3.40244400    3.68099100   -1.79476500
 H                  4.26004800    4.31952900   -2.00726100
 C                  2.47961200    4.03045400   -0.80062100
 H                  2.61700500    4.94600200   -0.22174300
 C                 -3.61251700   -2.81704900    1.14862400
 H                 -2.84865500   -2.93663800    1.91588000
 C                 -4.55159200    2.17111300   -0.84853500
 H                 -4.11762400    1.30272600   -1.35309600
 H                 -5.33086800    2.60918800   -1.48933500
 H                 -5.03645500    1.80738500    0.06635000
 C                 -5.60305700   -2.46243200   -0.78596500
 H                 -6.37432600   -2.32172800   -1.54339000
 C                  2.30131700   -2.42115200    3.54646400
 H                  2.51739300   -3.42549800    3.90027200
 C                 -5.81996300   -3.34645800    0.28058200
 H                 -6.76024900   -3.89145300    0.36029900
 C                 -1.89201100    1.42968000    3.04024200
 H                 -1.41101400    2.31686300    3.47569700
 H                 -1.10812700    0.73684300    2.71596000
 H                 -2.47066200    0.94121000    3.83736300
 C                 -0.70147200    0.37741300   -2.93899200
 C                 -1.29501100    1.63365900   -2.81332000
 H                 -1.29544200   -0.52610100   -2.83182600
 H                  0.27898500    0.26329900   -3.39020200
 H                 -2.36561300    1.71403700   -2.64038000
 H                 -0.77467400    2.53346500   -3.13677500
 C                  4.77420300    0.27554700    0.05898700
 H                  5.47534200   -0.52608400    0.33659700
 H                  5.07453800    0.72699000   -0.89660800
 H                  4.76131100    1.04228800    0.83747200
 C                 -0.34265700   -3.84454900   -2.94930400
 H                 -0.14059800   -3.53817500   -3.98702400
 H                  0.15393200   -4.80616100   -2.74837100
 H                 -1.42066200   -3.94694500   -2.79777900
 C                  1.73903800   -4.57293100    1.83610300
 H                  1.43181600   -5.20781300    1.00072000
 H                  2.82310900   -4.66840000    1.99594100
 H                  1.20371800   -4.87572000    2.74873200
 C                  1.98375100    2.54822700    2.89965400
 H                  1.44473200    2.63384300    3.85546900
 H                  3.06406500    2.47211400    3.09377300
 H                  1.78831600    3.42597500    2.28059200
72
B-iso-TS
 Ni                 0.41554800    0.45814400    1.81176300
 P                 -0.37976000   -0.32148000   -0.18556100
 O                 -2.36145300   -2.38600100   -1.55715900
 O                 -3.02896200    0.09946300    0.73491300
 O                  0.68220000   -1.72139700    2.00756300
 O                  2.26539500    0.35097600    0.96855300
 O                 -0.41197100    0.63488400   -3.15233600
 C                 -1.72156000    0.41156000   -1.18972200
 C                  2.30801400   -0.11254500   -0.25532400
 C                  0.01661300    2.27514600    1.33700100
 C                  1.18552200   -0.43786600   -1.01942700
 H                  1.27046600   -0.71997800   -2.06252500
 C                 -1.59742500    0.89141400   -2.51635500
 C                 -1.24856800   -4.73210800    1.08320500
 H                 -1.40688800   -5.75989800    1.40665200
 C                 -1.75136800   -2.91822600   -0.45338000
 C                 -0.86342300   -2.06137200    0.24064400
 C                 -0.18511200   -2.59675400    1.34865600
 C                  4.72928800    0.53277100   -0.29013000
 H                  4.49876000    1.18398300    0.55027600
 C                  0.50654200    4.13940300   -0.16229000
 H                  1.03331700    4.51724700   -1.03974900
 C                  3.68388700   -0.23233100   -0.84603100
 C                 -3.84951600    1.78713300   -2.44386000
 H                 -4.66427600    2.32382500   -2.92855200
 C                 -1.94951800   -4.24610200   -0.02644100
 H                 -2.63568800   -4.90117500   -0.55688200
 C                 -2.95787200    0.62436300   -0.52941200
 C                  0.67735700    2.79609300    0.20827500
 H                  1.31546300    2.15935000   -0.39880500
 C                 -0.82372500    3.12674300    2.07536800
 H                 -1.35464500    2.78033000    2.95824100
 C                  5.27519600   -1.17345400   -2.44085600
 H                  5.48592300   -1.85084400   -3.26857600
 C                 -4.01993100    1.31024500   -1.14075900
 H                 -4.95853200    1.47100000   -0.61776200
 C                 -0.35317700   -3.91730400    1.78469800
 H                  0.18487900   -4.29207600    2.65202800
 C                 -0.32829500    4.98577000    0.57867100
 H                 -0.45980100    6.02794100    0.28829000
 C                 -0.99261500    4.47070500    1.69660000
 H                 -1.64859400    5.10959100    2.28989900
 C                  3.97703200   -1.09329600   -1.92314300
 H                  3.19048300   -1.72093100   -2.34042000
 C                  6.02514500    0.45789500   -0.81282900
 H                  6.81965400    1.06430300   -0.37770300
 C                 -2.65450700    1.58348800   -3.13872100
 H                 -2.55096200    1.95358100   -4.15486800
 C                  6.30409900   -0.39467600   -1.89104900
 H                  7.31453400   -0.45796900   -2.29450700
 C                  0.70780400    0.81726000    3.78692700
 H                  0.91883800    1.87540200    3.93365800
 H                  1.48806800    0.12873500    4.11510700
 C                 -0.60772800    0.36227300    3.56435500
 H                 -1.46205300    1.03291800    3.58800500
 H                 -0.84774400   -0.69351100    3.69377300
 C                 -3.25554100   -3.21759500   -2.30061000
 H                 -2.73677900   -4.09846700   -2.70782200
 H                 -4.10514600   -3.54392800   -1.68226900
 H                 -3.61557100   -2.58812400   -3.11863000
 C                  1.94200900   -2.26371800    2.48541300
 H                  2.63318600   -1.41797900    2.47145900
 H                  1.81610100   -2.66730400    3.49821700
 H                  2.28535900   -3.04654800    1.80016500
 C                 -0.18998600    1.23013400   -4.43335400
 H                  0.83506800    0.95927100   -4.70057300
 H                 -0.88621100    0.83226700   -5.18732700
 H                 -0.28454300    2.32461700   -4.38477900
 C                 -4.18441000    0.39620700    1.52386200
 H                 -3.99423500   -0.06483900    2.49639700
 H                 -4.31247300    1.48180300    1.64188600
 H                 -5.09197700   -0.03935500    1.07960000
99
B-iso-TS-1
 Ni                -0.32868900   -0.31244000   -1.65388800
 P                 -1.73686500   -0.03410400    0.34523000
 O                 -4.10161600   -1.89569700    1.53186400
 O                  0.10582800   -1.56531000    2.08530700
 O                 -2.38838300    0.16771100   -2.35058800
 O                 -0.19392200    1.66504100   -1.61901100
 O                 -3.82495300    1.03941300    2.23854400
 C                 -1.84780500   -0.24491400    2.17902400
 C                 -0.96568600    2.33317500   -0.78883900
 C                 -1.79544400    1.74672100    0.15559200
 H                 -2.36537300    2.35171000    0.85371600
 C                 -2.86362200    0.36908800    2.95231300
 C                 -5.62987900   -1.51512700   -1.81903800
 H                 -6.52733900   -1.80919400   -2.36131700
 C                 -4.32443500   -1.51660000    0.23472500
 C                 -3.31866700   -0.72626200   -0.37538300
 C                 -3.48263900   -0.45097500   -1.74498600
 C                  0.22068400    4.38841700   -1.60258300
 H                  0.97175000    3.71572000   -2.01042400
 C                 -0.88116500    3.82680700   -0.92490700
 C                 -1.86569100   -0.44024100    4.99858200
 H                 -1.86851500   -0.51035700    6.08584600
 C                 -5.48074700   -1.89000200   -0.47925700
 H                 -6.25898800   -2.47706700    0.00140500
 C                 -0.85017000   -0.96969100    2.86892600
 C                 -1.74831400    6.08223800   -0.56486200
 H                 -2.52555300    6.73653900   -0.16970800
 C                 -0.85074400   -1.06917300    4.27442400
 H                 -0.07679000   -1.62512900    4.79561800
 C                 -4.62251700   -0.80341400   -2.47839800
 H                 -4.70963600   -0.55463800   -3.53313500
 C                 -1.86922800    4.69593800   -0.41736100
 H                 -2.74809400    4.28459600    0.07709100
 C                  0.34422500    5.77517500   -1.74518800
 H                  1.20815600    6.18982000   -2.26479600
 C                 -2.87833300    0.27961700    4.35511400
 H                 -3.65850400    0.75959100    4.93983700
 C                 -0.63847800    6.62955000   -1.22555300
 H                 -0.54583100    7.70928600   -1.34029100
 C                  4.50093900    1.72050400   -0.14342100
 H                  4.77378100    1.91010600   -1.19275000
 H                  3.89259500    2.57499900    0.18946100
 C                  3.63872000    0.43433400   -0.07965200
 H                  4.24245800   -0.41713800   -0.42584000
 C                  2.35208100    0.56528300   -0.93566200
 H                  1.77890200    1.43251600   -0.59763800
 H                  2.63199000    0.74037500   -1.98364300
 C                  1.47928400   -0.68639600   -0.84275000
 H                  1.10687600   -0.89383400    0.16374700
 C                  2.20301400   -1.87950900   -1.40902100
 O                  2.93780300   -1.84839300   -2.39578300
 O                  1.99781500   -3.01020800   -0.65626700
 C                  2.71242000   -4.27634700   -0.98703900
 C                  0.07520100   -1.10703700   -3.44900500
 H                  1.14570000   -1.11583200   -3.64289800
 H                 -0.53542500   -0.54776700   -4.15976600
 C                 -0.52351100   -2.07002100   -2.60026800
 H                 -1.59685800   -2.25891700   -2.65371200
 H                  0.06093400   -2.86135400   -2.13946300
 H                  3.36894000    0.23554300    0.96956400
 C                  5.75454700    1.61896200    0.70514900
 C                  5.76342600    2.06749400    2.03937800
 C                  6.92869800    1.03589500    0.19127500
 C                  6.90824200    1.93847500    2.83709000
 H                  4.86476000    2.52808000    2.45272000
 C                  8.07595400    0.90431100    0.98430400
 H                  6.94241900    0.68726100   -0.84252700
 C                  8.06964100    1.35521200    2.31191700
 H                  6.89480800    2.29841000    3.86588000
 H                  8.97589800    0.45501800    0.56442000
 H                  8.96240500    1.25770300    2.92899000
 C                  4.22892400   -4.06719300   -0.84719200
 H                  4.73982500   -5.03596400   -0.94117700
 H                  4.60476000   -3.39131900   -1.62084000
 H                  4.46649800   -3.64963600    0.14062100
 C                  2.32361500   -4.77426500   -2.38858600
 H                  2.80276300   -5.74754300   -2.56749500
 H                  1.23692800   -4.91358000   -2.46226700
 H                  2.64964700   -4.07133000   -3.15992900
 C                  2.19305600   -5.24193600    0.08776800
 H                  1.09894900   -5.31625700    0.04338300
 H                  2.61928900   -6.24136000   -0.07343600
 H                  2.47986600   -4.90317700    1.09182000
 C                 -5.10795400   -2.66206400    2.19531300
 H                 -5.26511400   -3.63166400    1.69909500
 H                 -4.72353300   -2.82191600    3.20625100
 H                 -6.06269200   -2.11614400    2.24280000
 C                 -2.64107400    1.16090500   -3.37330600
 H                 -1.70175000    1.71023200   -3.46292300
 H                 -2.90632000    0.67457000   -4.32119900
 H                 -3.44691800    1.82584200   -3.04313200
 C                 -4.88176000    1.67360600    2.96282000
 H                 -4.49428100    2.44904700    3.64020600
 H                 -5.51690100    2.13248100    2.20032800
 H                 -5.46529100    0.94052400    3.53976000
 C                  1.15962200   -2.28444500    2.73764600
 H                  0.76036200   -3.13402400    3.31134100
 H                  1.79211100   -2.64613100    1.92504800
 H                  1.73543100   -1.62581400    3.40461100
143
A-ex-TS-post-1
 Ni                -0.45973800    1.28465800   -0.04563900
 P                  0.68303400   -0.56978300   -0.15197900
 P                 -1.24473500    2.60014200   -2.78266900
 O                 -1.09780500   -2.62093200    1.13239400
 O                 -1.76722200   -1.50091400   -1.88410700
 O                  2.91439200   -0.19255100    1.96340200
 O                  1.13583600    2.21135700   -0.73740200
 O                  2.59138700   -2.82607300   -0.48068900
 C                 -1.76175100   -3.85202800    1.16190100
 C                  0.44034100   -2.09558600   -1.22827000
 C                  2.18944300    1.46601900   -1.00275400
 C                  2.20769300    0.10042200   -0.78585600
 H                  3.10076600   -0.49990900   -0.91206300
 C                  3.88352300   -3.07451100   -0.92815000
 C                  5.09973200    0.60083600    2.42744400
 H                  5.39476500    0.20285800    1.45904800
 C                  1.49755700   -3.03220000   -1.31616200
 C                  1.32029300   -2.90423200    3.90130400
 H                  1.47809900   -3.47284900    4.81679300
 C                  0.02992500   -2.43704900    1.91895100
 C                 -3.12501000   -3.84944600    1.48088400
 H                 -3.60643400   -2.91761200    1.76759200
 C                 -2.91202600   -1.64924000   -2.66868900
 C                  3.34995700    0.93410800    4.09715900
 H                  2.31810800    0.79769400    4.41381100
 C                  3.77965300    0.41815700    2.86279500
 C                  0.93433100   -1.43381200    1.49296200
 C                  2.01820100   -1.16614600    2.36677700
 C                  4.28711800   -2.86123100   -2.25640700
 H                  3.56151800   -2.54354300   -3.00201300
 C                  3.43861900    3.60077800   -1.40318000
 H                  2.60320300    4.10661000   -0.92549600
 C                 -2.70642800    2.24642400   -3.91900500
 H                 -2.62320300    2.85276400   -4.83668300
 H                 -2.63763100    1.19198400   -4.21921800
 C                  3.38390400    2.19714500   -1.53231700
 C                  0.27550200   -4.43215500   -2.84676700
 H                  0.19844100   -5.33198600   -3.45536700
 C                  0.20477400   -3.16799800    3.10426900
 H                 -0.52762400   -3.91910700    3.38829500
 C                 -0.71416600   -2.38972700   -1.99483600
 C                  0.17078900    2.28255200   -3.97910500
 H                 -0.00341700    2.86691000   -4.89822800
 H                  1.07018700    2.68761600   -3.49704400
 C                  4.80716200   -3.46693400    0.05202300
 H                  4.46168000   -3.60971000    1.07382100
 C                 -1.09875900   -5.03414800    0.80129600
 H                 -0.04218000   -5.00463600    0.54486800
 C                 -3.83531300   -5.05742400    1.43214900
 H                 -4.89573700   -5.06125400    1.68148000
 C                  5.99953000    1.30267400    3.23928200
 H                  7.02380800    1.44869600    2.89869800
 C                  5.56547400    2.26207200   -2.62993000
 H                  6.38724500    1.73546500   -3.11538900
 C                 -0.80392100   -3.54728000   -2.78657900
 H                 -1.71856500   -3.76010500   -3.33206500
 C                 -5.32253000   -1.82082500   -2.74221400
 H                 -6.27539800   -1.91122200   -2.22209300
 C                 -4.06849000    2.48179300   -3.24046800
 H                 -4.89316600    2.22002700   -3.91904000
 H                 -4.20110800    3.53288200   -2.94716200
 H                 -4.16634000    1.86345000   -2.33818300
 C                 -1.26655900    4.48211400   -2.92925300
 H                 -1.26011500    4.75033200   -3.99931500
 H                 -2.22887700    4.82717400   -2.52493400
 C                  2.23103200   -1.90756400    3.54094400
 H                  3.10278500   -1.70139700    4.15651200
 C                 -1.82135500   -6.23302700    0.76541900
 H                 -1.31376000   -7.15442600    0.48181100
 C                  5.59019000    1.81223400    4.47989800
 H                  6.29421500    2.35332300    5.11019300
 C                  6.56528600   -3.46025100   -1.63065900
 H                  7.60771200   -3.61310300   -1.90534000
 C                 -4.13618700   -1.76777500   -1.99810300
 H                 -4.14483800   -1.81508100   -0.91199700
 C                  5.63160800   -3.06233300   -2.59794700
 H                  5.94736700   -2.89831000   -3.62771000
 C                 -2.86071500   -1.58692300   -4.07016700
 H                 -1.90060500   -1.49248600   -4.57233800
 C                 -3.18900900   -6.24985400    1.07872200
 H                 -3.74545900   -7.18554800    1.04595600
 C                 -4.05454800   -1.65148700   -4.80125600
 H                 -4.01733700   -1.60402900   -5.88900600
 C                  4.46440100    1.53918100   -2.15827500
 H                  4.43711600    0.45903100   -2.29276000
 C                  6.14709900   -3.65608700   -0.30601500
 H                  6.86454500   -3.96175300    0.45462200
 C                  4.26554900    1.62504600    4.90202200
 H                  3.93555300    2.02487200    5.86043300
 C                 -0.11547600    5.19303600   -2.19743800
 H                 -0.23687000    6.28521700   -2.25719000
 H                  0.85618700    4.94002900   -2.63968000
 H                 -0.08159900    4.90083800   -1.14160700
 C                  4.54258400    4.32269900   -1.87204200
 H                  4.56784500    5.40646400   -1.75679700
 C                  1.43662600   -4.18581700   -2.11279300
 H                  2.27839100   -4.87412400   -2.13129500
 C                  5.61173500    3.65727300   -2.48774500
 H                  6.47014600    4.21822800   -2.85674800
 C                 -5.28745800   -1.76601900   -4.14255300
 H                 -6.21175300   -1.81185600   -4.71644700
 C                  0.40833000    0.80394900   -4.32575300
 H                 -0.45218700    0.36995300   -4.85358200
 H                  0.59561500    0.21368400   -3.42058600
 H                  1.28461300    0.70216100   -4.98263800
 C                 -2.08493600    0.46512700    0.64212400
 H                 -2.80114500    1.18362800    0.20858400
 H                 -2.26027600   -0.52236300    0.20985700
 C                 -2.14047800    0.41948500    2.17187400
 H                 -2.06372600    1.43949600    2.57913100
 H                 -1.26475500   -0.12066500    2.56030200
 C                 -3.38951600   -0.23756800    2.76456400
 C                 -3.31288700   -0.91509700    3.99820000
 C                 -4.64188000   -0.18342900    2.12148800
 C                 -4.44274400   -1.51132900    4.57331400
 H                 -2.34955700   -0.98208400    4.50622300
 C                 -5.77651200   -0.78007700    2.69187500
 H                 -4.72542500    0.32352700    1.16036100
 C                 -5.68274800   -1.44695200    3.92115100
 H                 -4.35363600   -2.03299800    5.52647400
 H                 -6.73428600   -0.72385600    2.17350100
 H                 -6.56275700   -1.91296000    4.36388300
 O                 -1.20620300    3.08082100    0.84330000
 C                  1.42907500    3.30878900    2.18054900
 H                  1.44834100    2.67398600    1.29467800
 H                  2.34250600    3.40857800    2.76378200
 C                  0.31646600    3.98026800    2.52602400
 H                  0.28693200    4.65596100    3.37927600
 C                 -0.94384600    3.87738700    1.76126200
 O                 -1.81206200    4.80679700    2.22492400
 C                 -3.20807700    4.97102400    1.72822700
 C                 -3.69172300    6.17790000    2.54461200
 H                 -4.73109800    6.41243800    2.27958300
 H                 -3.64509100    5.96122600    3.61943800
 H                 -3.07017800    7.05844900    2.33782900
 C                 -3.20281500    5.28441800    0.22750600
 H                 -2.86301100    4.42037400   -0.34944400
 H                 -4.22270100    5.54546700   -0.08830800
 H                 -2.54756300    6.13948500    0.01566200
 C                 -4.02437200    3.71586700    2.06106500
 H                 -3.94792000    3.47612500    3.12936700
 H                 -5.08186600    3.90072300    1.82626000
 H                 -3.68448400    2.85612200    1.47662300
115
B-ex-TS-post-1
 Ni                -0.31785600    0.59208800    0.24291000
 P                  0.43817400   -1.39326200   -0.13429000
 P                 -1.85815900    1.17006600    2.86496300
 O                  3.45662700   -1.36788400   -0.11096400
 O                  1.42945300   -0.84298300    2.71236400
 O                 -0.22093000   -1.36462500   -3.07425600
 O                 -2.12940200   -0.13690400   -0.05842700
 O                  1.11012000   -4.23373900   -0.56186600
 C                  1.25130800   -2.54765200    1.08516700
 C                 -2.21382700   -1.41604600   -0.36651900
 C                 -1.09949400   -2.22505200   -0.48223400
 H                 -1.12720200   -3.26704700   -0.77915300
 C                  1.46886800   -3.90021100    0.72284500
 C                  3.38676800   -1.66391800   -3.78975000
 H                  4.06701800   -1.75019600   -4.63565700
 C                  3.01811200   -1.48024500   -1.40553700
 C                  1.61069700   -1.46770600   -1.58277500
 C                  1.13421200   -1.48244700   -2.91949000
 C                 -4.67672600   -1.03130200   -0.64590200
 H                 -4.45915700    0.02522100   -0.51672200
 C                 -1.30971500    1.48259300    4.64432400
 H                 -2.19211500    1.46733400    5.30405600
 H                 -0.67924800    0.63275500    4.93882700
 C                 -3.59995100   -1.94061700   -0.58980900
 C                  2.38331400   -4.40462400    2.90066400
 H                  2.81301200   -5.11804700    3.60223200
 C                  3.90436400   -1.59535500   -2.49336900
 H                  4.97825600   -1.61888500   -2.33307200
 C                  1.63068600   -2.15927100    2.39047800
 C                 -2.89246500   -0.36945900    3.14974100
 H                 -3.62221900   -0.16232000    3.94950100
 H                 -3.44998800   -0.52997800    2.21932300
 C                 -5.19069500   -3.76065800   -0.95515900
 H                 -5.38548400   -4.82701000   -1.06577800
 C                  2.19245500   -3.07948700    3.29790700
 H                  2.47090300   -2.76953500    4.30069600
 C                 -0.52768200    2.79365600    4.83799500
 H                 -0.19960300    2.90720200    5.88046600
 H                 -1.14188100    3.66925300    4.59023700
 H                  0.36583300    2.82233800    4.20001500
 C                 -3.24860600    2.44344800    2.80032900
 H                 -3.82304400    2.39630500    3.73989800
 H                 -2.77033100    3.43254500    2.76405400
 C                  2.01010900   -1.59992000   -4.01620400
 H                  1.62451400   -1.62640800   -5.03112900
 C                 -3.88212300   -3.31531300   -0.74284600
 H                 -3.07559900   -4.04301600   -0.67948600
 C                 -4.19012700    2.28820800    1.59349700
 H                 -4.88480000    3.13783100    1.53467200
 H                 -4.78904300    1.37307900    1.67257700
 H                 -3.62353300    2.23167900    0.65820800
 C                 -5.98652300   -1.47660300   -0.86070200
 H                 -6.80219500   -0.75511900   -0.90321200
 C                  2.02904100   -4.82962400    1.61731800
 H                  2.18659700   -5.86307000    1.32301300
 C                 -6.25096400   -2.84360900   -1.01814900
 H                 -7.26957200   -3.19281800   -1.18238000
 C                 -2.07946700   -1.63421900    3.47259700
 H                 -1.50041700   -1.52648100    4.39969900
 H                 -1.38601600   -1.86943900    2.65840900
 H                 -2.75187000   -2.49308300    3.60239000
 C                  1.47058900    1.34267000    0.52294200
 H                  1.27871000    2.02488600    1.36865200
 H                  2.19614500    0.59593900    0.85711400
 C                  2.01747000    2.10062100   -0.70243300
 H                  1.34226800    2.92439700   -0.96746300
 H                  2.05326800    1.42413200   -1.56794300
 C                  3.41194100    2.66793500   -0.46550200
 C                  4.53832800    2.13732900   -1.12238100
 C                  3.61386000    3.73551800    0.43234400
 C                  5.82305400    2.64872300   -0.88746100
 H                  4.40004400    1.32209600   -1.83340100
 C                  4.89416100    4.24944300    0.67144900
 H                  2.75293600    4.17062500    0.94116800
 C                  6.00742400    3.70554100    0.01384900
 H                  6.67864900    2.22726200   -1.41547400
 H                  5.02408000    5.07887600    1.36647300
 H                  7.00369200    4.10620000    0.19652900
 C                 -0.42278000    4.49226000    1.31355400
 H                 -0.22459700    3.48424600    1.67250000
 H                 -0.19269100    5.32714700    1.97190000
 C                 -0.94697300    4.68881800    0.09165700
 H                 -1.16867800    5.68237000   -0.29284400
 C                 -1.26882100    3.55659700   -0.80560800
 O                 -1.07547800    2.35894600   -0.55933900
 O                 -1.82438100    4.01402000   -1.94835000
 C                 -2.20697600    3.09303700   -3.06418200
 C                 -2.76827100    4.07699600   -4.09947900
 H                 -3.09662900    3.52807900   -4.99060100
 H                 -3.62739600    4.62075000   -3.68885100
 H                 -2.00392800    4.80437100   -4.39852200
 C                 -0.95135200    2.38603400   -3.59444500
 H                 -0.57206100    1.65288300   -2.87773100
 H                 -1.20827800    1.86529500   -4.52649000
 H                 -0.16647800    3.11889900   -3.81974400
 C                 -3.28134700    2.10725400   -2.58697400
 H                 -4.13019500    2.65286100   -2.15482100
 H                 -3.65044500    1.54080200   -3.45265700
 H                 -2.88334800    1.40337400   -1.84895000
 C                  4.85826900   -1.48895800    0.15182000
 H                  4.94734700   -1.45912600    1.24040000
 H                  5.25216700   -2.44402500   -0.22439200
 H                  5.41864200   -0.65163900   -0.28605900
 C                 -0.77685100   -1.55006800   -4.37739900
 H                 -0.45842400   -0.75693600   -5.07021600
 H                 -0.50037900   -2.52980700   -4.79390400
 H                 -1.85921200   -1.50140900   -4.23507400
 C                  1.35892600   -5.56878300   -1.00823400
 H                  1.02872600   -5.59041600   -2.04976600
 H                  2.42946900   -5.81430100   -0.95559000
 H                  0.78556200   -6.30232600   -0.42253300
 C                  1.99350000   -0.36180400    3.93441500
 H                  1.50479700   -0.81195800    4.81132800
 H                  3.07454400   -0.55969900    3.97874400
 H                  1.81624900    0.71552900    3.92759700
149
A-ex-TS-2
 Ni                -0.25538400   -2.00042000   -0.04046100
 P                  0.96320900   -0.01513200    0.54844900
 P                 -0.35335100   -3.86017200   -1.47590000
 O                 -1.02647300    2.09360300    0.42538300
 O                 -0.77358300    0.21094400    3.11315900
 O                  2.63907300    0.42907300   -2.10699000
 O                  1.35479500   -2.88968200    0.60793700
 O                  3.09928300    2.05925200    1.03170800
 C                 -1.80633100    3.13794600    0.91777900
 C                  1.15219900    1.11925500    2.04530500
 C                  2.48329100   -2.20393500    0.62799000
 C                  2.54512800   -0.82985000    0.53160600
 H                  3.47459400   -0.28400700    0.64521900
 C                  4.03357700    3.09322900    0.93682300
 C                  4.57188500    1.91550100   -2.44006800
 H                  4.11836700    2.70540400   -1.84918200
 C                  2.23273000    2.03450400    2.11881300
 C                  0.56871700    3.44063900   -2.62376800
 H                  0.44758100    4.24438400   -3.34746500
 C                 -0.14377800    2.29793300   -0.62745600
 C                 -3.18595800    2.91132900    1.01050000
 H                 -3.58884600    1.96544700    0.65661800
 C                 -1.53465400    0.02454600    4.27438100
 C                  4.47225400   -0.31850600   -3.41155300
 H                  3.92270700   -1.24290300   -3.56341800
 C                  3.88242000    0.71366900   -2.66613800
 C                  0.86167500    1.30972700   -0.76214700
 C                  1.70249800    1.42857500   -1.89338200
 C                  5.37579000    2.81611200    1.22150400
 H                  5.65198000    1.82560600    1.57502200
 C                  3.66670300   -4.24041500    1.51016200
 H                  2.70970300   -4.56345900    1.91211900
 C                 -1.88849200   -4.90927700   -1.79750000
 H                 -1.56021300   -5.95546400   -1.71033100
 H                 -2.58423300   -4.70554700   -0.97732800
 C                  3.72586600   -3.01895000    0.80914800
 C                  1.59227500    2.77206100    4.32299500
 H                  1.75895000    3.40101300    5.19576900
 C                 -0.29174000    3.36589500   -1.52281800
 H                 -1.08464800    4.09423400   -1.37799200
 C                  0.30601300    1.07578700    3.17671600
 C                  0.85917000   -5.21297700   -1.00820700
 H                  0.88274300   -5.89556700   -1.87298200
 H                  1.84204300   -4.74182300   -0.91294700
 C                  3.63425400    4.35315400    0.46818900
 H                  2.58675000    4.53043900    0.23538700
 C                 -1.23080500    4.32592500    1.39102100
 H                 -0.15402300    4.46542300    1.33676000
 C                 -4.00264000    3.90051400    1.57647400
 H                 -5.07577900    3.73095500    1.64989700
 C                  5.85425000    2.07861000   -2.97979300
 H                  6.38708700    3.01041900   -2.79680500
 C                  6.11509700   -3.38068400    0.46336900
 H                  7.06278700   -3.04900000    0.04065300
 C                  0.51379700    1.88779200    4.30552700
 H                 -0.16920800    1.82755500    5.14714200
 C                 -3.53978000    0.47867800    5.54001600
 H                 -4.48101500    1.01400500    5.65432200
 C                 -2.61716100   -4.70487200   -3.13621600
 H                 -3.47747400   -5.38612100   -3.18500900
 H                 -1.97329400   -4.92247300   -3.99725700
 H                 -3.00235800   -3.68421300   -3.21572100
 C                  0.29465600   -3.53180700   -3.20386300
 H                  0.33653000   -4.49684500   -3.73106400
 H                 -0.43660500   -2.90789100   -3.72924300
 C                  1.55466400    2.47288600   -2.82292500
 H                  2.21000000    2.51298200   -3.68878700
 C                 -2.06169700    5.30695700    1.94668000
 H                 -1.62131100    6.23054800    2.31885000
 C                  6.45347800    1.05800100   -3.73038400
 H                  7.45064400    1.19346900   -4.14482500
 C                  5.95157800    5.08717200    0.56726200
 H                  6.69969400    5.86419600    0.42174500
 C                 -2.74110700    0.72012900    4.41273100
 H                 -3.03736800    1.43152700    3.64605600
 C                  6.33446300    3.82111300    1.03201000
 H                  7.38070000    3.61140800    1.24766100
 C                 -1.11002500   -0.89635100    5.24108000
 H                 -0.16630200   -1.41904700    5.10553500
 C                 -3.44609800    5.10129100    2.03922000
 H                 -4.08414300    5.86824600    2.47402400
 C                 -1.91726300   -1.12775300    6.36224000
 H                 -1.59719500   -1.84698100    7.11422000
 C                  4.96635100   -2.60199600    0.28281000
 H                  5.02087700   -1.67945700   -0.29250000
 C                  4.60236900    5.34932900    0.28541900
 H                  4.30172200    6.32838500   -0.08401700
 C                  5.75700900   -0.14085700   -3.93817700
 H                  6.21046000   -0.94448500   -4.51633500
 C                  1.67247500   -2.85180800   -3.21571300
 H                  1.96628500   -2.62198800   -4.24929400
 H                  2.44583200   -3.49772500   -2.78243000
 H                  1.65942200   -1.91670700   -2.64427400
 C                  4.81815200   -5.01351300    1.69766400
 H                  4.75659300   -5.94938800    2.25210100
 C                  2.46121400    2.85585700    3.23356300
 H                  3.31121500    3.53200900    3.24410300
 C                  6.04736600   -4.58749800    1.17478000
 H                  6.94241700   -5.19206900    1.31494500
 C                 -3.13165400   -0.44282600    6.51437000
 H                 -3.75635700   -0.62773600    7.38632500
 C                  0.55175500   -5.99344000    0.27598000
 H                 -0.44568100   -6.45212900    0.25684900
 H                  0.61461400   -5.32424500    1.13775000
 H                  1.28634300   -6.79954100    0.40649200
 C                 -2.28596300    0.41542500   -2.98925300
 H                 -1.91891400    1.34275500   -2.52964200
 H                 -1.96651000    0.44769700   -4.04281700
 C                 -3.83193400    0.40983500   -2.94233600
 H                 -4.15636200    0.45742300   -1.89436300
 H                 -4.20532100   -0.54161500   -3.34675700
 C                 -1.60596100   -0.80493000   -2.31808900
 H                 -0.52567000   -0.71241900   -2.49932100
 H                 -1.94270100   -1.71792000   -2.82821400
 C                 -1.84955600   -0.98441700   -0.80759000
 H                 -1.79652600   -0.03514300   -0.26790400
 C                 -3.16215200   -1.63385200   -0.52085600
 O                 -3.66703500   -2.56146200   -1.16072900
 O                 -3.81373700   -1.03479900    0.54241100
 C                 -5.21091400   -1.41849600    0.89036400
 C                 -4.43659800    1.56992600   -3.71139700
 C                 -4.81926300    1.42285100   -5.05795600
 C                 -4.59833700    2.83309400   -3.11007200
 C                 -5.34543600    2.50022000   -5.78280300
 H                 -4.70752600    0.45055100   -5.53918900
 C                 -5.12370400    3.91382100   -3.83009300
 H                 -4.31215200    2.96861000   -2.06635800
 C                 -5.49943300    3.75151500   -5.17085900
 H                 -5.63946400    2.36114700   -6.82260700
 H                 -5.24452300    4.88095700   -3.34294900
 H                 -5.91189300    4.58961300   -5.73087000
 C                 -5.53680200   -0.48221200    2.06190900
 H                 -5.47400900    0.56763300    1.74997900
 H                 -6.55766900   -0.67563600    2.41632300
 H                 -4.84110200   -0.64218400    2.89281900
 C                 -6.15021700   -1.14219600   -0.29500600
 H                 -5.90639200   -1.78335800   -1.14585200
 H                 -7.18554300   -1.33927200    0.01441700
 H                 -6.08435300   -0.09165200   -0.60423500
 C                 -5.29196300   -2.88333600    1.34573600
 H                 -5.03273700   -3.55865800    0.52613500
 H                 -4.62166400   -3.05861700    2.19505000
 H                 -6.31831500   -3.10031100    1.67220500
 C                 -1.77830400   -3.90698500    1.93784100
 C                 -1.29286700   -2.67761800    2.19581800
 H                 -2.75372100   -4.05336400    1.48085600
 H                 -1.21351600   -4.80575800    2.17299600
 H                 -1.87975100   -1.78014100    2.01478900
 H                 -0.32113700   -2.54197600    2.66454300
121
B-ex-TS-2
 C                 -3.02707200   -0.29404500   -1.64246400
 H                 -2.93708400    0.77912200   -1.42830900
 H                 -3.16529900   -0.38355100   -2.73188500
 C                 -4.29266500   -0.84293400   -0.94084900
 H                 -4.20997100   -0.65958400    0.13906200
 H                 -4.34079800   -1.93252500   -1.07421000
 C                 -1.70375800   -1.00842100   -1.26723300
 H                 -0.91318400   -0.56856300   -1.89260300
 H                 -1.78807400   -2.06840600   -1.54675000
 C                 -1.27542000   -0.92896400    0.21183800
 H                 -1.41191000    0.07130400    0.62867400
 C                 -2.02213200   -1.89842700    1.06220400
 O                 -2.37794000   -3.03745700    0.74175400
 O                 -2.35964100   -1.34833500    2.28696300
 C                 -3.17689400   -2.10707900    3.26855800
 C                 -5.56395000   -0.20167200   -1.46529100
 C                 -6.32280700   -0.82007600   -2.47661100
 C                 -6.00127800    1.04545100   -0.97878000
 C                 -7.47905800   -0.21518700   -2.98715200
 H                 -6.00429700   -1.78928300   -2.86203500
 C                 -7.15603700    1.65534400   -1.48503400
 H                 -5.42664000    1.54003500   -0.19497100
 C                 -7.90055600    1.02651400   -2.49291500
 H                 -8.05305900   -0.71575100   -3.76625800
 H                 -7.47845600    2.61830400   -1.08967400
 H                 -8.80127500    1.49682600   -2.88491200
 C                 -3.28441200   -1.12113500    4.44170400
 H                 -3.76228000   -0.18825400    4.11811800
 H                 -3.88950800   -1.56033200    5.24516800
 H                 -2.29112300   -0.88636500    4.84317100
 C                 -4.56776700   -2.40186800    2.68393800
 H                 -4.49400800   -3.07819600    1.82862200
 H                 -5.19437700   -2.86842100    3.45616900
 H                 -5.05594700   -1.47185900    2.36642600
 C                 -2.45849500   -3.39153100    3.71122600
 H                 -2.37436000   -4.09402500    2.87819300
 H                 -1.45821400   -3.15716600    4.09454600
 H                 -3.03209600   -3.86516100    4.51976200
 Ni                 0.77662400   -1.05511400    0.17425800
 P                  1.11773300    1.29212200    0.12328900
 P                  0.91664600   -3.10794900   -0.87579700
 O                  2.67993700   -1.07751100   -0.31822100
 O                  0.55055300    2.10585300   -2.82914600
 O                 -1.16642500    2.22361600    1.55921100
 O                  0.69127600    4.42255700    0.67664500
 O                  3.13135900    0.60957100    2.02516900
 C                  4.50597000   -0.20903800   -1.57860300
 C                  3.16779000   -0.01207500   -0.93867500
 C                  4.96746300    0.62292300   -2.62085000
 H                  4.32671600    1.42079300   -2.99207500
 C                  2.52578100    1.20558300   -0.97194300
 H                  2.98495900    2.09849800   -1.38445100
 C                  1.80593800    2.46005100    1.43193800
 C                 -0.45688800    2.51453800   -1.99327700
 C                 -1.36354200    2.57684600    0.24640600
 C                  6.59969100   -1.46358800   -1.72102200
 H                  7.23139800   -2.27733100   -1.36592500
 C                  2.81276000    1.91696500    2.27386700
 C                 -1.58930000    3.21257100   -2.46166500
 H                 -1.69248900    3.45427400   -3.51507800
 C                  5.33933500   -1.26137300   -1.14612600
 H                  4.98313600   -1.90821600   -0.34829900
 C                 -0.30729900    2.20385600   -0.62063500
 C                  1.54902500    3.84935400    1.57934300
 C                  0.42877100    5.82352600    0.77521700
 H                 -0.03502200    6.08184800    1.73888400
 H                 -0.27017300    6.03870200   -0.03667800
 H                  1.34710600    6.41450200    0.64376000
 C                  3.44921900    2.66924100    3.27761000
 H                  4.19908600    2.21582000    3.91880500
 C                  3.10995300    4.01432600    3.43075800
 H                  3.59164700    4.60799100    4.20608600
 C                 -2.59148800    3.58784000   -1.56391400
 H                 -3.46803800    4.11804300   -1.93215200
 C                  2.17689600    4.61383700    2.58322400
 H                  1.95069400    5.67026200    2.69182100
 C                  0.42787900    2.39356000   -4.22487800
 H                 -0.46698200    1.92102500   -4.65513800
 H                  1.32369700    1.96787400   -4.68381600
 H                  0.39566100    3.47717600   -4.41131000
 C                  7.04900800   -0.62530600   -2.75025300
 H                  8.02701300   -0.78451200   -3.20216500
 C                 -2.49799600    3.27042100   -0.20410700
 H                 -3.28965000    3.55692600    0.48199500
 C                  6.22426900    0.41721100   -3.19917300
 H                  6.55856000    1.06676600   -4.00740000
 C                  0.80372000   -2.91319400   -2.73980000
 H                  1.13599200   -3.87064200   -3.17146400
 H                 -0.26415800   -2.81385200   -2.97338000
 C                  2.59410300   -3.93296500   -0.75074700
 H                  2.48031900   -4.93374900   -1.19639700
 H                  3.26182700   -3.35125300   -1.39594300
 C                 -0.24069400   -4.57376500   -0.72066800
 H                 -1.25860600   -4.17518600   -0.78276100
 H                 -0.05326600   -5.20552400   -1.60331800
 C                  1.59129500   -1.74558800   -3.34929400
 H                  1.42247100   -1.71088900   -4.43490200
 H                  2.66876200   -1.85260600   -3.18088800
 H                  1.28366100   -0.78611200   -2.91750800
 C                  4.26652900    0.04524300    2.68752800
 H                  4.39298000   -0.94087900    2.23742000
 H                  4.09228300   -0.05689500    3.76917600
 H                  5.16630400    0.65217100    2.51504500
 C                 -0.11154600   -5.41331600    0.55988600
 H                 -0.87302700   -6.20433100    0.56103200
 H                 -0.27335700   -4.80201100    1.45382700
 H                  0.86973200   -5.89774500    0.63889800
 C                  3.20610500   -4.02202000    0.65477300
 H                  2.57518900   -4.58699100    1.35072300
 H                  3.34240400   -3.01167100    1.05219600
 H                  4.18477600   -4.52032300    0.61033900
 C                 -2.19717100    2.52326000    2.50533000
 H                 -3.13640700    2.01921300    2.23886000
 H                 -2.36338500    3.60768000    2.57881600
 H                 -1.83269600    2.13949700    3.46044100
 C                  1.10046900   -2.11300100    2.86963000
 C                  0.65303200   -0.87575700    3.14285100
 H                  2.15459800   -2.37209400    2.93999500
 H                  0.42337900   -2.91562600    2.58559300
 H                  1.33280100   -0.08104100    3.43382100
 H                 -0.40269500   -0.63029100    3.07141400





