8
AcOH
H      -2.621290    3.256886    1.694465
H       0.130458    2.284097   -1.022419
O      -0.737195    1.977122   -0.680193
C      -1.130648    2.956281    0.197347
O      -0.450684    3.939559    0.426238
C      -2.483615    2.659332    0.788756
H      -2.596783    1.589484    1.001700
H      -3.255610    2.938517    0.056411

23
dmbaH
C      -0.314290   -2.081527    0.700168
C      -2.229580    0.561602   -0.557133
C      -2.649918   -0.174602    0.560775
C      -3.965300   -0.652038    0.600250
C      -4.853292   -0.389453   -0.447751
C      -4.428394    0.348579   -1.554668
C      -3.111530    0.820116   -1.607477
C      -1.709814   -0.402809    1.724747
N      -0.347521   -0.756155    1.319155
C       0.543909   -0.717844    2.473760
H      -4.297381   -1.236176    1.462731
H      -5.876013   -0.767831   -0.400913
H      -5.117914    0.552648   -2.375984
H      -2.772359    1.393527   -2.472466
H      -1.197436    0.917410   -0.591942
H      -2.146568   -1.173037    2.403026
H      -1.643472    0.527169    2.313515
H       0.241951   -1.435122    3.271550
H       1.565788   -0.971573    2.159867
H       0.553489    0.292363    2.906495
H      -0.630430   -2.882276    1.408066
H      -0.986053   -2.104995   -0.168253
H       0.706287   -2.304288    0.359423

45
Pd3OAc6
Pd      5.232157    1.581491    2.774218
Pd      6.539720   -0.846458    4.371784
O       5.370051   -1.783872    5.760614
O       4.393459   -0.036104    6.891674
O       7.022599    1.335019    1.825741
O       7.967419   -0.412033    2.983566
O       5.911418    3.452313    3.228462
O       3.309370    2.095788    3.221833
C       4.603110   -1.269664    6.641258
C       7.941789    0.487955    2.079460
C       2.773254    2.235346    4.371099
C       6.115959    3.962349    4.380110
C       3.852098   -2.260862    7.509986
H       3.155771   -1.739436    8.174625
H       4.576523   -2.834539    8.104443
H       3.312925   -2.970346    6.868827
C       9.157251    0.558228    1.175398
H       9.924235   -0.148722    1.507231
H       9.551775    1.582704    1.178168
H       8.850114    0.323106    0.147076
C       1.309873    2.635843    4.361155
H       0.921247    2.699308    5.382576
H       0.737828    1.900307    3.780073
H       1.207537    3.607157    3.858375
C       6.627894    5.390204    4.373990
H       6.696043    5.779204    5.394948
H       5.954359    6.013201    3.770863
H       7.617236    5.412717    3.896641
O       5.945894    3.433524    5.529045
H       4.537724   -2.813724    0.629485
H       3.327074   -2.996229    1.911737
C       9.149046    0.553867    7.582297
O       3.307870    2.090042    5.519792
H       9.567812    1.568506    7.547231
H       9.902791   -0.179633    7.279115
H       8.829799    0.363007    8.615854
Pd      5.232232    1.576188    5.975013
O       5.359913   -1.794370    3.000401
O       4.403469   -0.041962    1.858299
O       7.003041    1.307504    6.948385
O       7.981733   -0.385669    5.740265
C       4.595710   -1.276251    2.119765
C       7.938053    0.484857    6.671853
C       3.827392   -2.265231    1.263673
H       3.097797   -1.743781    0.635560

38
PdOAc-anag
Pd      0.900203    0.266365   -0.030746
C      -2.435683    1.001510   -0.491295
C      -2.570022    0.047818    0.527717
C      -3.698802   -0.784315    0.531865
C      -4.666250   -0.682593   -0.471111
C      -4.515372    0.261346   -1.490447
C      -3.399874    1.104615   -1.495823
C      -1.533639   -0.069306    1.616154
N      -0.303101   -0.866646    1.250985
C       1.489835    2.656580   -0.053164
C       1.898224    4.094229    0.003103
O       0.637350    2.181887    0.795712
O       1.988729    1.854949   -0.916405
O       1.433478   -1.272685   -1.224430
C       2.282370   -2.155108   -0.734184
C       2.813675   -3.106530   -1.799838
O       2.647417   -2.243659    0.449615
H       2.757135    4.188105    0.683919
H       2.206159    4.439688   -0.990349
H       1.078484    4.707116    0.396233
H       3.738796   -2.679060   -2.213599
H       3.057909   -4.071104   -1.339301
H       2.099755   -3.234288   -2.622517
C      -0.675628   -2.206772    0.728028
C       0.522443   -1.035563    2.483877
H      -3.823251   -1.518098    1.332286
H      -5.537407   -1.338589   -0.455452
H      -5.270477    0.345694   -2.274336
H      -3.281059    1.849609   -2.283895
H      -1.568306    1.664350   -0.488568
H      -1.980791   -0.561692    2.497656
H      -1.174087    0.920319    1.920731
H      -0.044312   -1.618910    3.231723
H       1.446176   -1.554162    2.201735
H       0.756514   -0.046703    2.895076
H      -1.351736   -2.704135    1.445121
H      -1.172377   -2.102068   -0.240654
H       0.237673   -2.796668    0.617344

38
PdOAc-TS-ag
Pd      0.418672    0.077055   -0.045123
C      -2.106141    0.754202    0.335680
C      -2.553141   -0.564606    0.516694
C      -3.740414   -0.977590   -0.092897
C      -4.475625   -0.082453   -0.877636
C      -4.014585    1.223079   -1.073946
C      -2.826011    1.642033   -0.470257
C      -1.672852   -1.499592    1.292410
N      -0.396995   -1.769883    0.547469
C       1.081574    2.645425    0.385951
C       1.796770    3.971799    0.282106
O       0.367368    2.356101    1.374367
O       1.274115    1.817866   -0.607490
O       1.871975   -0.912098   -1.095722
C       3.020261   -1.012033   -0.443557
C       4.133952   -1.549200   -1.339444
O       3.220864   -0.717024    0.737926
H       2.767901    3.876235    0.789909
H       1.981382    4.245018   -0.763627
H       1.216256    4.747874    0.794859
H       4.641779   -0.689576   -1.799898
H       4.860890   -2.093880   -0.726179
H       3.745212   -2.184834   -2.143997
C      -0.658819   -2.590049   -0.663926
C       0.549018   -2.482963    1.443872
H      -4.090895   -2.003671    0.041219
H      -5.405867   -0.408660   -1.344716
H      -4.586706    1.915720   -1.693172
H      -2.461489    2.660836   -0.605337
H      -1.248966    1.149775    0.924879
H      -2.174743   -2.458839    1.504984
H      -1.382777   -1.041447    2.247714
H       0.091104   -3.422222    1.801297
H       1.467680   -2.700176    0.893454
H       0.802378   -1.837992    2.292319
H      -1.041865   -3.584014   -0.370094
H      -1.396095   -2.080990   -1.295338
H       0.280461   -2.691466   -1.216843

38
PdOAc-ag
Pd      0.359400   -0.013355   -0.155666
H       0.199327   -2.646170   -1.635963
C      -1.811551    0.570199    0.259781
C      -2.440459   -0.664430    0.520207
C      -3.773773   -0.847294    0.153365
C      -4.484964    0.195820   -0.452674
C      -3.857173    1.416233   -0.720674
C      -2.519931    1.606668   -0.365099
C      -1.591821   -1.750061    1.108998
N      -0.365242   -1.945848    0.269605
C       0.862870    2.740692    0.303888
C       1.649176    4.023298    0.078543
O       0.074952    2.636758    1.262008
O       1.127204    1.809867   -0.586100
O       2.061734   -0.807205   -0.954382
C       3.065949   -0.870509   -0.092601
C       4.371121   -1.284515   -0.765670
O       3.004012   -0.629880    1.118105
H       2.581219    3.949169    0.657993
H       1.911111    4.159642   -0.976945
H       1.075374    4.876459    0.458228
H       4.887261   -0.373054   -1.099788
H       5.009437   -1.797551   -0.037322
H       4.195040   -1.915350   -1.645559
C      -0.704897   -2.612826   -1.017793
C       0.618132   -2.771573    1.017477
H      -4.262417   -1.806362    0.339412
H      -5.532538    0.050801   -0.721487
H      -4.416499    2.225418   -1.192854
H      -2.022980    2.562252   -0.529187
H      -0.891924    0.937490    0.866393
H      -2.137140   -2.704480    1.200467
H      -1.241995   -1.454818    2.108480
H       0.150190   -3.724873    1.319402
H       1.474604   -2.971480    0.368054
H       0.970256   -2.216418    1.892791
H      -1.069835   -3.638318   -0.826348
H      -1.479136   -2.035035   -1.536205

38
PdOAc-TS-CH
Pd      0.348822   -0.031024   -0.278732
C      -1.696499    0.435743    0.035136
C      -2.336625   -0.706318    0.576269
C      -3.710084   -0.894051    0.420753
C      -4.473749    0.059605   -0.262143
C      -3.854506    1.183730   -0.817328
C      -2.476872    1.368781   -0.673985
C      -1.433534   -1.727288    1.194821
N      -0.272178   -1.961184    0.274103
C       0.650956    2.672896    0.340372
C       1.341851    4.013457    0.414981
O      -0.220784    2.384093    1.219594
O       1.010922    1.891130   -0.618069
O       2.165547   -0.741175   -0.942738
C       3.127857   -0.608508   -0.048864
C       4.508024   -0.925935   -0.614038
O       2.976448   -0.258795    1.130474
H       2.225661    3.893798    1.058762
H       1.679287    4.333843   -0.576508
H       0.680083    4.757699    0.871262
H       4.890571   -0.027689   -1.120353
H       5.191507   -1.185654    0.202221
H       4.463331   -1.732051   -1.357389
C      -0.695053   -2.720594   -0.931551
C       0.796378   -2.704839    0.986401
H      -4.187613   -1.790385    0.824033
H      -5.549691   -0.083486   -0.371889
H      -4.449181    1.920861   -1.359784
H      -1.998615    2.258039   -1.087961
H      -0.780861    1.160741    0.720723
H      -1.945125   -2.682426    1.401873
H      -1.009399   -1.347727    2.134702
H       0.393745   -3.658173    1.370334
H       1.610301   -2.901718    0.282767
H       1.186551   -2.088392    1.802824
H      -1.009324   -3.740387   -0.642887
H      -1.528232   -2.200312   -1.418358
H       0.154581   -2.777266   -1.622033

38
PdOAc-McH*
Pd      0.183716   -0.051893   -0.285974
C      -1.778349    0.185292   -0.179417
C      -2.469576   -0.926649    0.348236
C      -3.866816   -0.934532    0.409450
C      -4.588542    0.172478   -0.048959
C      -3.908196    1.276150   -0.575703
C      -2.508250    1.285903   -0.646815
C      -1.608776   -2.044918    0.847215
N      -0.336929   -2.075357    0.048266
C       1.002573    2.732820    0.191439
C       0.829287    4.224231   -0.027379
O       1.738780    2.370727    1.161632
O       0.389837    1.973588   -0.644910
O       2.310749   -0.629641   -0.518365
C       3.238674   -0.430633    0.307078
C       4.505679   -1.248894    0.212113
O       3.234390    0.447318    1.269078
H       1.729472    4.612140   -0.525853
H      -0.043940    4.436385   -0.653393
H       0.744200    4.727548    0.943263
H       5.254503   -0.666931   -0.345051
H       4.912409   -1.441611    1.211820
H       4.321329   -2.184589   -0.325927
C      -0.584481   -2.712846   -1.275277
C       0.692512   -2.850926    0.779864
H      -4.393196   -1.802886    0.815071
H      -5.678618    0.170370   -0.001718
H      -4.472877    2.137248   -0.940203
H      -1.980580    2.144411   -1.062618
H       2.430727    1.207086    1.173414
H      -2.101142   -3.032348    0.801254
H      -1.313252   -1.859529    1.889758
H       0.327068   -3.873615    0.979733
H       1.601917   -2.898141    0.173297
H       0.919323   -2.348207    1.727356
H      -0.858177   -3.775474   -1.136752
H      -1.399120   -2.182303   -1.780075
H       0.326068   -2.642529   -1.881556


30
PdOAc-Mc
Pd     -0.139936    0.120806    0.233956
N       0.430481   -1.881911    0.455969
C       0.780485   -2.121838    1.883337
C      -0.672894   -2.786081    0.054668
C       1.644405   -2.106576   -0.402055
H       1.277038   -2.272985   -1.424782
H       2.171267   -3.020705   -0.076615
C       2.491029   -0.871207   -0.354765
C       3.872823   -0.854456   -0.567252
H       4.416633   -1.788911   -0.731902
C       4.557783    0.365774   -0.573308
H       5.635975    0.382930   -0.739805
C       3.859252    1.560979   -0.366005
H       4.397628    2.511333   -0.376682
C       2.474888    1.549068   -0.141661
H       1.932136    2.481973    0.019671
C       1.784543    0.330379   -0.132056
H      -0.378367   -3.842377    0.190882
O      -2.336134    0.431587    0.564250
C      -2.109796    1.659351    0.310933
O      -0.905313    2.051482    0.052860
C      -3.223107    2.669738    0.327105
H      -2.976036    3.526886   -0.309480
H      -4.158123    2.198240    0.002542
H      -3.359973    3.028009    1.357935
H      -1.553581   -2.568951    0.669166
H       1.043318   -3.185967    2.031787
H       1.632801   -1.487895    2.150836
H      -0.076384   -1.863091    2.515776
H      -0.923324   -2.605105   -0.996514

40
PdNHAc-anag
Pd      0.874593    0.289045   -0.072666
C      -2.409823    1.094128   -0.377827
C      -2.519492    0.057158    0.560734
C      -3.619808   -0.809245    0.485669
C      -4.580372   -0.661325   -0.518712
C      -4.451546    0.363196   -1.460668
C      -3.366774    1.242042   -1.384499
C      -1.487267   -0.105870    1.647694
N      -0.261009   -0.892842    1.255915
C       1.363866    2.740369   -0.109337
C       1.777494    4.177222   -0.016688
O       0.500451    2.258239    0.738113
N       1.801260    1.861112   -0.983544
N       1.576862   -1.247709   -1.149409
C       2.337238   -2.276438   -0.721405
C       2.962095   -3.163467   -1.803345
O       2.533447   -2.567451    0.480427
H       2.305871    4.340958    0.933225
H       2.432240    4.466066   -0.848651
H       0.885128    4.817575   -0.012231
H       4.052726   -3.149480   -1.671127
H       2.626799   -4.197009   -1.641236
H       2.720410   -2.863850   -2.832670
C      -0.639015   -2.240529    0.757810
C       0.598039   -1.047375    2.467409
H      -3.728585   -1.606430    1.225565
H      -5.430073   -1.344754   -0.563490
H      -5.201460    0.483307   -2.245019
H      -3.266919    2.051613   -2.109720
H      -1.570330    1.788225   -0.303769
H      -1.939124   -0.624098    2.512186
H      -1.127470    0.874087    1.981451
H       0.047400   -1.609954    3.243255
H       1.503718   -1.588088    2.164931
H       0.854710   -0.053238    2.853106
H      -1.280677   -2.739305    1.506311
H      -1.178300   -2.144091   -0.189252
H       0.279332   -2.817257    0.615008
H       2.581595    2.088341   -1.598329
H       1.562993   -1.113931   -2.161244

40
PdNHAc-TS-ag
Pd      0.391098    0.175655    0.107077
C      -2.079033    0.723688    0.340417
C      -2.471103   -0.625417    0.422698
C      -3.471814   -1.103379   -0.425353
C      -4.082026   -0.243450   -1.345953
C      -3.679215    1.092682   -1.434925
C      -2.674804    1.577420   -0.594024
C      -1.695687   -1.508861    1.356424
N      -0.300858   -1.728769    0.841514
C       0.844883    2.842808    0.708654
C       1.510132    4.205534    0.688229
O       0.144332    2.490457    1.694873
N       0.985513    2.026779   -0.350439
N       1.828097   -0.515860   -1.123901
C       2.830614   -1.402650   -0.946916
C       3.857529   -1.470321   -2.082583
O       2.959467   -2.167679    0.027774
H       2.258351    4.244429    1.492432
H       1.997202    4.434165   -0.269093
H       0.754804    4.972921    0.904288
H       4.837517   -1.192735   -1.670422
H       3.926440   -2.511066   -2.425540
H       3.631524   -0.820897   -2.938871
C      -0.311724   -2.755536   -0.227359
C       0.566032   -2.178900    1.962354
H      -3.772358   -2.152417   -0.372374
H      -4.867699   -0.621323   -2.002725
H      -4.152469    1.756928   -2.160284
H      -2.349822    2.616798   -0.653456
H      -1.382895    1.163046    1.087648
H      -2.180787   -2.487699    1.509649
H      -1.598037   -1.017425    2.334909
H       0.157401   -3.106459    2.402212
H       1.574549   -2.342640    1.563979
H       0.591460   -1.394171    2.728667
H      -0.728365   -3.699090    0.167649
H      -0.925583   -2.403945   -1.063936
H       0.716820   -2.918334   -0.561231
H       1.753354    2.235430   -0.988718
H       1.922065    0.054952   -1.962919

40
PdNHAc-ag
Pd      0.369898    0.013055   -0.130729
H       0.145993   -2.704534   -1.596284
C      -1.865332    0.595352    0.316288
C      -2.449990   -0.665082    0.545753
C      -3.759029   -0.898318    0.120388
C      -4.485043    0.114525   -0.516731
C      -3.896581    1.360587   -0.753070
C      -2.587113    1.605154   -0.333861
C      -1.590581   -1.733422    1.151299
N      -0.380842   -1.957370    0.298584
C       0.757566    2.914489    0.308899
C       1.622712    4.165070    0.158228
O      -0.214480    2.938400    1.094966
N       1.093524    1.847851   -0.452437
N       2.085172   -0.705578   -0.904617
C       3.200632   -1.032004   -0.193889
C       4.476109   -1.229994   -1.025002
O       3.235440   -1.210606    1.034187
H       2.189228    4.302177    1.090033
H       2.325957    4.121721   -0.684101
H       0.963198    5.034345    0.041193
H       5.185386   -0.433987   -0.757868
H       4.932213   -2.186260   -0.738851
H       4.315718   -1.214570   -2.112082
C      -0.753503   -2.625384   -0.974678
C       0.587598   -2.806191    1.037276
H      -4.214468   -1.877485    0.284407
H      -5.512535   -0.073517   -0.832262
H      -4.466333    2.148585   -1.248443
H      -2.118942    2.580587   -0.457059
H      -0.954103    0.981299    0.895115
H      -2.139700   -2.682248    1.279628
H      -1.223256   -1.412166    2.136130
H       0.107846   -3.760433    1.320096
H       1.452454   -2.997459    0.397213
H       0.942211   -2.271626    1.923792
H      -1.156892   -3.635194   -0.772465
H      -1.507501   -2.026980   -1.500214
H       2.000587    1.920264   -0.914425
H       2.263877   -0.456849   -1.879754

40
PdNHAc-TS-CH
Pd      0.351153    0.000467   -0.275235
C      -1.724349    0.483111    0.085840
C      -2.338123   -0.675180    0.623732
C      -3.696419   -0.921709    0.420296
C      -4.471061   -0.019926   -0.317389
C      -3.874992    1.112228   -0.880257
C      -2.516045    1.359061   -0.679331
C      -1.419214   -1.678400    1.254533
N      -0.289808   -1.951238    0.304590
C       0.553541    2.778730    0.387923
C       1.182669    4.150401    0.458401
O      -0.372761    2.502230    1.225185
N       0.949030    1.903895   -0.527754
N       2.171231   -0.660998   -0.921770
C       3.252221   -0.740340   -0.108111
C       4.607724   -0.960392   -0.787272
O       3.193507   -0.676656    1.133418
H       1.684713    4.254595    1.430110
H       1.909907    4.323538   -0.343975
H       0.393296    4.912198    0.411468
H       5.249345   -0.095162   -0.568666
H       5.085865   -1.840883   -0.337695
H       4.549396   -1.097014   -1.875939
C      -0.769321   -2.713973   -0.870854
C       0.772814   -2.719742    0.995395
H      -4.150654   -1.831076    0.821934
H      -5.535031   -0.211829   -0.467590
H      -4.474423    1.808130   -1.470580
H      -2.058677    2.260424   -1.091403
H      -0.868383    1.251184    0.740149
H      -1.931654   -2.623713    1.506764
H      -0.963045   -1.273640    2.170377
H       0.354237   -3.661208    1.392123
H       1.568398   -2.938454    0.276678
H       1.203473   -2.110019    1.795828
H      -1.128489   -3.710922   -0.557844
H      -1.583988   -2.167817   -1.358143
H       0.064100   -2.829637   -1.572740
H       1.768150    2.162494   -1.075195
H       2.392411   -0.602642   -1.916059

31
PdNHAc-Mc
Pd      0.200294   -0.105218   -0.571585
C      -1.725553    0.168490   -0.221872
C      -2.332479   -0.800278    0.607512
C      -3.701987   -0.749787    0.886051
C      -4.478994    0.283675    0.350402
C      -3.882653    1.254631   -0.463230
C      -2.512176    1.199044   -0.755224
C      -1.394301   -1.816807    1.184136
N      -0.244629   -1.995725    0.232953
H      -0.964505   -1.443446    2.124720
H       0.677720   -3.574998    1.338825
H       1.752512   -2.669858    0.217856
H       1.230239   -1.909668    1.741906
N       2.290292    0.161170   -1.177852
C       1.990177    1.378355   -1.570485
C       2.945129    2.389841   -2.141920
O       0.741060    1.724217   -1.437682
H      -0.870376   -3.903566   -0.494823
H      -1.560918   -2.475956   -1.349712
H       0.142708   -2.936788   -1.627389
H       2.579643    2.725519   -3.121993
H       2.979627    3.269877   -1.484647
H       3.956413    1.977596   -2.250574
C      -0.660228   -2.889000   -0.883004
C       0.924642   -2.578366    0.929407
H      -4.164089   -1.509417    1.522993
H      -5.547870    0.329341    0.566419
H      -4.491862    2.060837   -0.877934
H      -2.051990    1.957556   -1.391121
H       3.272873   -0.099570   -1.256062
H      -1.868241   -2.793278    1.389093

40
PdNHAc-McH
Pd      0.310713   -0.068402   -0.390418
C      -1.675927    0.262247   -0.135768
C      -2.317059   -0.779926    0.579246
C      -3.704255   -0.806280    0.743828
C      -4.490132    0.216852    0.199698
C      -3.882469    1.244193   -0.527466
C      -2.490840    1.262760   -0.699458
C      -1.402767   -1.849420    1.096012
N      -0.278088   -2.037950    0.119936
C       0.559981    2.856129    0.141767
C       1.218471    4.200385    0.123375
O      -0.382473    2.734345    1.076033
N       0.846988    1.873850   -0.654766
N       2.326449   -0.546317   -0.761513
C       3.270932   -0.713104    0.190369
C       4.728729   -0.851428   -0.268631
O       3.028456   -0.772554    1.417095
H       1.703837    4.376052    1.093634
H       1.966671    4.270229   -0.673839
H       0.460004    4.983650   -0.012459
H       5.306358   -0.015027    0.149747
H       5.146699   -1.774488    0.155380
H       4.859606   -0.864153   -1.360259
C      -0.770248   -2.754493   -1.086629
C       0.806326   -2.829306    0.756397
H      -4.178009   -1.625970    1.291143
H      -5.573256    0.202052    0.331546
H      -4.494816    2.033920   -0.968418
H      -2.037112    2.070490   -1.279297
H      -0.772555    1.815597    0.970403
H      -1.914998   -2.813223    1.264786
H      -0.938068   -1.539679    2.042403
H       0.393998   -3.776733    1.146183
H       1.572488   -3.039935    0.003608
H       1.278083   -2.234633    1.547221
H      -1.090062   -3.776464   -0.810672
H      -1.614644   -2.206705   -1.519610
H       0.043174   -2.812575   -1.819333
H       1.640271    2.062076   -1.272086
H       2.712942   -0.511150   -1.707661

9
acetamide
C       0.561195    2.579741    0.535345
C       1.306036    3.906011    0.558665
O      -0.288165    2.285190    1.375562
N       0.898363    1.732427   -0.490407
H       1.936783    3.932625    1.457531
H       1.934167    4.078762   -0.325706
H       0.571623    4.715941    0.646796
H       0.478222    0.808735   -0.504327
H       1.649535    1.940384   -1.136550

9
acetamide-NH
C       0.644239    2.568578    0.417068
C       1.279624    3.917569    0.610975
O      -0.286632    2.320472    1.388099
N       0.859117    1.683984   -0.479196
H       1.827044    3.935219    1.564398
H       1.970418    4.146545   -0.207315
H       0.504633    4.694680    0.665855
H      -0.628887    1.424587    1.181714
H       1.576289    2.004958   -1.137071

15
NiOAc2
Ni      0.993677    0.318149   -0.216710
C       0.350588   -3.365560   -0.539970
O       0.053947   -1.180239    0.500930
H       2.487420    3.979668    1.133637
H       2.333451    4.351831   -0.607658
H       0.927859    4.548206    0.507394
H       0.445196   -3.827197    0.452600
H      -0.678918   -3.542384   -0.892860
H       1.089107   -3.822564   -1.213487
C       1.422184    2.528576    0.027680
C       1.814210    3.947893    0.267118
O       0.591845    1.884494    0.783408
O       1.916076    1.828190   -0.936294
O       1.375281   -1.248747   -1.221325
C       0.602992   -1.899393   -0.416836

38
NiOAc-anag
Ni      0.832468    0.242868    0.009206
C      -2.294523    0.885848   -0.626171
C      -2.507501    0.058869    0.487037
C      -3.684228   -0.699842    0.550066
C      -4.626116   -0.645874   -0.481154
C      -4.396731    0.169795   -1.592120
C      -3.229424    0.936855   -1.661196
C      -1.499441   -0.005228    1.606465
N      -0.239682   -0.765641    1.271548
C       1.515635    2.428954   -0.008334
C       2.029382    3.831399    0.042489
O       0.705998    1.967507    0.888702
O       1.863184    1.600567   -0.919706
O       1.209292   -1.136306   -1.154453
C       2.201016   -1.926395   -0.795884
C       2.667931   -2.837996   -1.921674
O       2.733443   -1.955964    0.326458
H       2.945548    3.847977    0.651391
H       2.279922    4.179197   -0.965946
H       1.290537    4.490375    0.513274
H       3.429054   -2.300978   -2.506612
H       3.127559   -3.738673   -1.499557
H       1.844529   -3.097324   -2.598507
C      -0.585372   -2.151027    0.858671
C       0.612293   -0.828707    2.495093
H      -3.864138   -1.340618    1.417266
H      -5.536886   -1.243234   -0.418191
H      -5.128137    0.211090   -2.401168
H      -3.046050    1.579054   -2.523853
H      -1.383974    1.487638   -0.677842
H      -1.950430   -0.501009    2.483502
H      -1.184986    1.001767    1.905894
H       0.081465   -1.382450    3.289022
H       1.547713   -1.333966    2.228235
H       0.822625    0.190423    2.838981
H      -1.232168   -2.605581    1.628713
H      -1.108888   -2.130401   -0.101706
H       0.338451   -2.729427    0.768607

38
NiOAc-TS-ag
Ni      0.324910    0.035411   -0.039282
C      -1.913483    0.737024    0.142475
C      -2.486520   -0.498571    0.496987
C      -3.682359   -0.901581   -0.094998
C      -4.313260   -0.067561   -1.027560
C      -3.734220    1.153840   -1.388142
C      -2.531332    1.560610   -0.805675
C      -1.655335   -1.361468    1.399851
N      -0.354630   -1.657000    0.705873
C       1.114106    2.356686    0.554510
C       1.878970    3.653423    0.492831
O       0.600338    1.928076    1.616825
O       1.031893    1.684508   -0.566268
O       1.595698   -0.857811   -1.066451
C       2.840682   -0.783919   -0.613668
C       3.849519   -1.271348   -1.644828
O       3.176837   -0.374000    0.499273
H       2.932150    3.435089    0.724437
H       1.833581    4.093220   -0.510742
H       1.495874    4.351220    1.246350
H       4.080954   -0.433765   -2.319036
H       4.769814   -1.581747   -1.138068
H       3.444258   -2.088142   -2.255001
C      -0.578425   -2.665303   -0.361091
C       0.636076   -2.164397    1.689568
H      -4.120458   -1.868912    0.161942
H      -5.253486   -0.380240   -1.485056
H      -4.225667    1.791488   -2.125097
H      -2.072553    2.511764   -1.078347
H      -1.096212    1.150901    0.782068
H      -2.153316   -2.307805    1.668164
H      -1.407561   -0.820726    2.325065
H       0.252973   -3.077618    2.176382
H       1.575500   -2.379334    1.172430
H       0.826588   -1.387290    2.438680
H      -0.897618   -3.620471    0.089160
H      -1.355710   -2.301636   -1.042437
H       0.353726   -2.795691   -0.918075

38
NiOAc-ag
Ni      0.286165   -0.048253   -0.119177
H       0.358331   -2.658350   -1.422085
C      -1.663754    0.525936    0.126561
C      -2.401769   -0.625177    0.480835
C      -3.731224   -0.753750    0.088774
C      -4.343245    0.279529   -0.634096
C      -3.617262    1.423958   -0.983966
C      -2.279848    1.553936   -0.604814
C      -1.596732   -1.683553    1.168744
N      -0.318507   -1.853028    0.402145
C       0.876168    2.494883    0.465418
C       1.662592    3.770134    0.220478
O       0.263635    2.306968    1.534392
O       0.931813    1.651625   -0.540801
O       1.793241   -0.779685   -0.947189
C       2.919146   -0.679617   -0.257516
C       4.142385   -1.021687   -1.099530
O       3.008991   -0.351026    0.929927
H       2.685910    3.604996    0.587934
H       1.718970    4.007756   -0.848309
H       1.219124    4.596159    0.787119
H       4.484105   -0.100514   -1.593560
H       4.946699   -1.388047   -0.452117
H       3.906524   -1.753322   -1.882428
C      -0.565020   -2.642913   -0.834092
C       0.676510   -2.553541    1.254361
H      -4.291400   -1.658150    0.336944
H      -5.387568    0.184510   -0.934625
H      -4.099334    2.219931   -1.553775
H      -1.708849    2.445290   -0.862892
H      -0.793361    0.874970    0.841600
H      -2.121102   -2.649910    1.245425
H      -1.319408   -1.358114    2.182393
H       0.244895   -3.498106    1.626445
H       1.568982   -2.765345    0.660480
H       0.960258   -1.904865    2.089315
H      -0.865219   -3.671480   -0.567882
H      -1.361302   -2.165723   -1.417388

38
NiOAc-TS-CH
Ni      0.291715   -0.065681   -0.219334
C      -1.596635    0.390762   -0.009230
C      -2.323271   -0.703037    0.521072
C      -3.696045   -0.826249    0.319989
C      -4.379671    0.158625   -0.404155
C      -3.679179    1.244912   -0.940590
C      -2.300567    1.362293   -0.747071
C      -1.458973   -1.724746    1.188998
N      -0.217067   -1.866574    0.360339
C       0.673488    2.461341    0.421275
C       1.411763    3.772292    0.454421
O      -0.096266    2.151630    1.388962
O       0.874204    1.699515   -0.596074
O       1.926266   -0.713507   -0.916048
C       2.972731   -0.459141   -0.155623
C       4.297956   -0.739676   -0.851436
O       2.926683   -0.031282    1.006627
H       2.365469    3.597416    0.973925
H       1.632272    4.117974   -0.561344
H       0.840737    4.519478    1.015634
H       4.564832    0.139958   -1.455373
H       5.082920   -0.903053   -0.105045
H       4.221901   -1.597447   -1.531787
C      -0.497564   -2.669715   -0.858188
C       0.838663   -2.530607    1.164356
H      -4.234424   -1.691618    0.714173
H      -5.455706    0.070327   -0.560462
H      -4.212504    2.004338   -1.515374
H      -1.762711    2.215754   -1.163029
H      -0.696724    1.037656    0.811709
H      -1.944948   -2.707087    1.309897
H      -1.137256   -1.374463    2.181061
H       0.446548   -3.475016    1.577960
H       1.696708   -2.738768    0.519856
H       1.158283   -1.859681    1.968583
H      -0.752288   -3.706110   -0.574361
H      -1.334606   -2.219407   -1.404487
H       0.398875   -2.663173   -1.487839

38
NiOAc-McH
Ni      0.239562   -0.165848   -0.310024
C      -1.594066    0.227177   -0.164792
C      -2.357276   -0.798194    0.440718
C      -3.750242   -0.738653    0.512055
C      -4.420752    0.369774   -0.018123
C      -3.688202    1.395024   -0.626092
C      -2.291124    1.324282   -0.703562
C      -1.528929   -1.919396    0.984263
N      -0.253322   -1.970594    0.191176
C       0.788739    2.433487    0.236020
C       1.527796    3.727158    0.142439
O       0.190448    2.206054    1.392824
O       0.763598    1.627252   -0.722026
O       2.050045   -0.709718   -0.731684
C       2.964195   -0.263769    0.092307
C       4.393379   -0.505405   -0.381277
O       2.739890    0.325825    1.166756
H       2.535093    3.551369    0.549478
H       1.619456    4.031463   -0.904691
H       1.041284    4.502977    0.743768
H       4.676832    0.311232   -1.061948
H       5.079893   -0.499636    0.472559
H       4.476453   -1.445273   -0.941886
C      -0.476740   -2.705704   -1.084513
C       0.789434   -2.667854    0.987005
H      -4.315487   -1.550853    0.977261
H      -5.508980    0.427797    0.034922
H      -4.209847    2.255420   -1.051281
H      -1.746937    2.131101   -1.199725
H      -0.247033    1.302118    1.276190
H      -2.026648   -2.903751    0.952095
H      -1.241738   -1.722720    2.027979
H       0.406456   -3.649320    1.313885
H       1.680447   -2.799661    0.367819
H       1.049215   -2.052972    1.855814
H      -0.702405   -3.765944   -0.871831
H      -1.316036   -2.246991   -1.619584
H       0.432711   -2.634549   -1.691755

30
NiOAc-Mc
Ni     -0.060507    0.141375    0.212054
N       0.361430   -1.732115    0.478140
C       0.579476   -1.913221    1.941792
C      -0.758967   -2.598488    0.036517
C       1.626609   -2.065153   -0.267672
H       1.326876   -2.343788   -1.288838
H       2.115440   -2.940713    0.192938
C       2.470404   -0.824806   -0.286279
C       3.853098   -0.801781   -0.481560
H       4.411994   -1.735344   -0.591282
C       4.518576    0.428635   -0.539401
H       5.598717    0.456693   -0.691478
C       3.796731    1.620492   -0.399517
H       4.318968    2.578670   -0.448305
C       2.411011    1.597210   -0.193141
H       1.855960    2.530557   -0.081412
C       1.734537    0.371156   -0.131403
H      -0.527655   -3.658311    0.240031
O      -2.154262    0.319693    0.613015
C      -1.955178    1.566396    0.408282
O      -0.763400    1.950445    0.087046
C      -3.057456    2.574938    0.566491
H      -2.839248    3.482546   -0.006764
H      -4.013101    2.136591    0.255556
H      -3.137765    2.843410    1.630210
H      -1.668405   -2.307986    0.574474
H       0.748273   -2.981636    2.167201
H       1.451666   -1.323679    2.245133
H      -0.305339   -1.558508    2.483684
H      -0.922331   -2.456051   -1.037506

40
NiNHAc-anag
Ni      0.832371    0.287254   -0.037701
C      -2.298199    0.943289   -0.574933
C      -2.478429    0.066813    0.506551
C      -3.625387   -0.737804    0.538321
C      -4.570657   -0.680064   -0.490030
C      -4.376370    0.188595   -1.566929
C      -3.238301    1.000745   -1.605592
C      -1.462991   -0.001409    1.620529
N      -0.206173   -0.753772    1.265178
C       1.428827    2.548590   -0.019932
C       1.943028    3.948160    0.115262
O       0.599949    2.054091    0.858178
N       1.717185    1.672057   -0.956466
N       1.358378   -1.117285   -1.118772
C       2.217071   -2.104400   -0.792800
C       2.740544   -2.967648   -1.943714
O       2.581414   -2.370173    0.376041
H       2.594839    4.012461    0.998371
H       2.508043    4.258491   -0.772064
H       1.100798    4.634601    0.275879
H       3.829455   -2.834926   -2.011104
H       2.555146   -4.022288   -1.700479
H       2.290755   -2.737351   -2.919823
C      -0.554922   -2.146513    0.882578
C       0.680270   -0.798280    2.462938
H      -3.779686   -1.417761    1.379784
H      -5.458942   -1.312422   -0.448928
H      -5.113048    0.237937   -2.370935
H      -3.085597    1.688920   -2.438679
H      -1.414675    1.585054   -0.597811
H      -1.907204   -0.506835    2.496124
H      -1.154084    1.005770    1.923188
H       0.165050   -1.318523    3.290162
H       1.592020   -1.338486    2.178395
H       0.921106    0.226314    2.770394
H      -1.174856   -2.593105    1.680147
H      -1.112395   -2.140327   -0.058912
H       0.373144   -2.715259    0.771012
H       2.473916    1.823118   -1.619204
H       1.227272   -0.989813   -2.122408

40
NiNHAc-TS-ag
Ni      0.336423    0.172275    0.034374
C      -1.866675    0.715199    0.136371
C      -2.403515   -0.557046    0.411282
C      -3.488932   -1.027071   -0.324053
C      -4.062130   -0.216811   -1.313424
C      -3.534956    1.051762   -1.578850
C      -2.435316    1.521672   -0.857909
C      -1.639238   -1.356040    1.421478
N      -0.234203   -1.548296    0.922727
C       0.890224    2.659525    0.742590
C       1.594808    4.002366    0.718395
O       0.289189    2.273250    1.782162
N       0.891682    1.892865   -0.363618
N       1.611828   -0.512170   -1.123935
C       2.716467   -1.276733   -0.953004
C       3.646158   -1.378914   -2.166007
O       3.000563   -1.917457    0.077469
H       2.447027    3.963970    1.411596
H       1.956734    4.283553   -0.279474
H       0.904765    4.772557    1.087725
H       4.616969   -0.944084   -1.889876
H       3.812961   -2.441305   -2.387133
H       3.271481   -0.875799   -3.067608
C      -0.197531   -2.712677    0.005006
C       0.673533   -1.779530    2.079510
H      -3.887848   -2.025668   -0.131007
H      -4.917288   -0.581730   -1.885016
H      -3.985076    1.675440   -2.353432
H      -2.010285    2.505005   -1.061766
H      -1.158195    1.179022    0.877881
H      -2.094486   -2.336600    1.634902
H      -1.572682   -0.793607    2.364116
H       0.327827   -2.652804    2.660598
H       1.684450   -1.944088    1.687064
H       0.662185   -0.887142    2.718521
H      -0.563269   -3.610833    0.532042
H      -0.836356   -2.509810   -0.862258
H       0.833591   -2.872094   -0.319893
H       1.559439    2.151258   -1.090158
H       1.620848   -0.005971   -2.010453

40
NiNHAc-ag
Ni      0.300358   -0.015881   -0.124173
H       0.315339   -2.750723   -1.330376
C      -1.697651    0.554375    0.140361
C      -2.407181   -0.608877    0.505152
C      -3.720737   -0.790587    0.077572
C      -4.345461    0.199265   -0.691805
C      -3.646400    1.357508   -1.051576
C      -2.327690    1.542115   -0.632613
C      -1.593676   -1.634994    1.230146
N      -0.330732   -1.844394    0.452929
C       0.776770    2.657808    0.500560
C       1.640292    3.906242    0.358698
O      -0.037091    2.578922    1.450637
N       0.931095    1.695194   -0.436662
N       1.835700   -0.717081   -0.937464
C       3.055629   -0.854020   -0.350758
C       4.230898   -1.111192   -1.303570
O       3.253694   -0.818632    0.875525
H       2.442115    3.853884    1.108957
H       2.094255    4.013094   -0.635605
H       1.028147    4.787764    0.584038
H       4.844385   -0.200057   -1.355418
H       4.856977   -1.905265   -0.878739
H       3.928489   -1.390633   -2.322905
C      -0.609990   -2.667840   -0.750257
C       0.662090   -2.540196    1.308209
H      -4.257347   -1.706108    0.337223
H      -5.377297    0.061420   -1.018087
H      -4.137880    2.124514   -1.652735
H      -1.780180    2.450571   -0.882226
H      -0.838496    0.952982    0.824354
H      -2.122775   -2.593596    1.362365
H      -1.300081   -1.262395    2.222834
H       0.233883   -3.487256    1.680840
H       1.563011   -2.740763    0.723725
H       0.939860   -1.891234    2.144957
H      -0.955876   -3.673302   -0.450203
H      -1.383013   -2.180795   -1.357175
H       1.742808    1.823821   -1.039164
H       1.881283   -0.609314   -1.953050

40
NiNHAc-TS-CH
Ni      0.300167   -0.033098   -0.223871
C      -1.621279    0.433449    0.007328
C      -2.328537   -0.666852    0.549510
C      -3.685097   -0.852922    0.294091
C      -4.373845    0.071420   -0.500669
C      -3.691993    1.160659   -1.054072
C      -2.331863    1.343250   -0.800582
C      -1.454395   -1.644736    1.266663
N      -0.234868   -1.843789    0.416340
C       0.594477    2.574684    0.490769
C       1.293973    3.907533    0.573578
O      -0.285262    2.293577    1.380220
N       0.873522    1.715257   -0.481465
N       1.935029   -0.672414   -0.932645
C       3.108208   -0.592161   -0.256721
C       4.389255   -0.845863   -1.056290
O       3.182238   -0.358523    0.964285
H       1.911099    3.921042    1.482740
H       1.933431    4.099822   -0.296364
H       0.545766    4.705418    0.668207
H       4.996674    0.070270   -1.042398
H       4.971125   -1.626992   -0.549161
H       4.215936   -1.144151   -2.099616
C      -0.567945   -2.696083   -0.750186
C       0.828546   -2.495576    1.219040
H      -4.205827   -1.724032    0.699852
H      -5.438081   -0.066853   -0.699400
H      -4.228224    1.874475   -1.682960
H      -1.809376    2.207216   -1.215337
H      -0.797979    1.124264    0.793066
H      -1.944127   -2.614153    1.462654
H      -1.107654   -1.231289    2.226247
H       0.445451   -3.436351    1.650435
H       1.683495   -2.702770    0.570221
H       1.158073   -1.812568    2.008689
H      -0.867261   -3.703882   -0.412539
H      -1.390239   -2.239948   -1.312943
H       0.319696   -2.770277   -1.387830
H       1.665280    1.957460   -1.075255
H       2.042363   -0.724755   -1.947585

40
NiNHAc-McH
Ni      0.261354   -0.126662   -0.333890
C      -1.590067    0.266309   -0.155448
C      -2.331824   -0.749279    0.496587
C      -3.726774   -0.739006    0.540164
C      -4.429484    0.308499   -0.068172
C      -3.725081    1.319527   -0.729392
C      -2.325204    1.295978   -0.776628
C      -1.475169   -1.822981    1.090116
N      -0.244545   -1.947461    0.239338
C       0.635036    2.589777    0.311119
C       1.427105    3.857501    0.358719
O      -0.263394    2.470892    1.287724
N       0.798742    1.646547   -0.565907
N       2.067729   -0.650909   -0.830782
C       3.131683   -0.476710   -0.016588
C       4.527971   -0.646248   -0.630252
O       3.031745   -0.178067    1.194177
H       2.178138    3.770162    1.157660
H       1.941353    4.043486   -0.590676
H       0.772002    4.703405    0.601947
H       4.913866    0.342452   -0.921509
H       5.204139   -1.053744    0.130449
H       4.539862   -1.293681   -1.519459
C      -0.551387   -2.747071   -0.973898
C       0.819884   -2.622362    1.024598
H      -4.270336   -1.544915    1.041133
H      -5.520116    0.327832   -0.035338
H      -4.269790    2.131452   -1.216359
H      -1.800155    2.096722   -1.303289
H      -0.734806    1.599367    1.104244
H      -1.977952   -2.802397    1.171566
H      -1.131113   -1.536401    2.094942
H       0.430381   -3.568219    1.439018
H       1.672569   -2.821719    0.369866
H       1.156704   -1.954193    1.825012
H      -0.820177   -3.780770   -0.690080
H      -1.385842   -2.282803   -1.512336
H       0.336982   -2.764161   -1.615443
H       1.572277    1.818965   -1.211049
H       2.324816   -0.854006   -1.798947

31
NiNHAC-Mc
Ni      0.131310   -0.093343   -0.572351
C      -1.681965    0.202747   -0.333020
C      -2.328516   -0.732548    0.504635
C      -3.700201   -0.661684    0.760940
C      -4.452614    0.370310    0.188062
C      -3.824393    1.313654   -0.634771
C      -2.450187    1.232313   -0.898120
C      -1.400777   -1.740220    1.113013
N      -0.189263   -1.827119    0.226057
H      -1.047260   -1.394624    2.096252
H       0.753443   -3.315410    1.427859
H       1.837227   -2.403825    0.324134
H       1.207128   -1.614007    1.794086
N       2.087968    0.063325   -0.992402
C       1.829843    1.271198   -1.451346
C       2.812300    2.296161   -1.941875
O       0.562747    1.568016   -1.442655
H      -0.591780   -3.781091   -0.539185
H      -1.383619   -2.417718   -1.413930
H       0.367923   -2.705247   -1.618961
H       2.533113    2.612611   -2.956365
H       2.760268    3.184475   -1.296469
H       3.838974    1.909981   -1.947684
C      -0.467906   -2.747069   -0.910668
C       0.973907   -2.324629    0.993298
H      -4.183655   -1.400892    1.406249
H      -5.524692    0.436770    0.382173
H      -4.413463    2.120040   -1.078403
H      -1.973427    1.975357   -1.539924
H       3.068798   -0.200842   -0.913314
H      -1.842625   -2.743746    1.245908