            63
Zn-Me-ditriazole-cis-fac
Zn                          0.032316        -0.00883        -0.17922
N                            -0.8688        -1.18569        1.396991
N                           -0.47383        -2.10108        -1.22588
N                           1.933664        -0.98967        -0.57743
N                           -1.91552        0.859332        -0.67465
N                           0.447812        1.778361         -1.6587
N                           0.981282        1.484429        1.066261
N                           -1.47599         -0.8299        2.491811
N                           -2.17541        -1.87013        2.893123
C                           -2.94557          -1.805        4.129524
C                           -2.03507        -2.91989        2.053929
H                           -2.53544        -3.85989        2.214497
C                           -1.17821        -2.46335        1.078159
C                           -0.55547        -3.08979        -0.13052
H                           0.456755        -3.40907        0.125739
H                           -1.11611        -3.97576        -0.44378
C                           -1.73662         -2.0792        -1.97497
H                           -1.70087        -1.29083        -2.72709
H                           -2.55867          -1.875        -1.28842
H                            -1.9143        -3.04267        -2.46802
C                           0.651206        -2.42299         -2.1178
H                           0.524912        -1.84629        -3.03658
H                           0.665444          -3.485        -2.38512
C                           1.931566        -2.02661        -1.44641
C                           3.226315         -2.4878        -1.51772
H                            3.69457        -3.28812        -2.06575
N                           3.915864        -1.67965        -0.68225
C                           5.336465        -1.73205        -0.35727
N                           3.133615        -0.78428        -0.11722
N                           -3.11252        0.714976        -0.18268
N                           -3.93457        1.352326        -0.98957
C                           -5.36695        1.382877        -0.71908
C                           -3.27733        1.924928         -2.0219
H                           -3.78167        2.492887        -2.78556
C                           -1.95872        1.592119        -1.81183
C                           -0.69712        1.849709        -2.57965
H                           -0.56519        1.073744        -3.33654
H                           -0.74397         2.81587        -3.09348
C                           1.700267        1.616441        -2.40923
H                           1.678002        0.673837        -2.95605
H                           1.840218        2.443302        -3.11563
H                           2.538115        1.598927          -1.712
C                           0.510608        2.996297        -0.82385
H                           -0.50885        3.333462        -0.62568
H                           1.033523         3.80185        -1.34786
C                           1.174408        2.690491        0.483683
C                           1.961386         3.42456        1.341144
H                           2.363033        4.423031        1.300604
N                           2.180504        2.596056        2.385828
C                           2.950492        2.866892        3.593671
N                            1.59402        1.429827        2.212643
H                           2.933272        1.965093        4.198907
H                           3.972372        3.117288         3.31817
H                           2.491152        3.692402         4.13283
H                           -5.69419        2.417432        -0.64643
H                           -5.89346        0.876033        -1.52475
H                           -5.53187        0.867461        0.222777
H                           -3.72357        -2.56198        4.083307
H                           -2.28705        -1.99312        4.975425
H                           -3.38649        -0.81459         4.20503
H                           5.551522        -0.89117        0.296087
H                           5.554444        -2.66942        0.150025
H                           5.914137        -1.65504        -1.27527
            63
Zn-Me-ditriazole-mer
Zn                          -0.01086        0.077676        -0.00786
N                           0.503682        -0.21606        -2.20131
N                           1.568043        1.568663         -0.4281
N                           -1.38189        -1.51914        -0.67339
N                           -1.63996        1.501944        0.414122
N                           1.434424        -1.45226        0.695171
N                           -0.47173        -0.18558         2.21849
C                           0.243976        -1.62633        -2.53423
C                             -0.389        0.671845        -2.96622
C                           1.910592        0.156294        -2.42369
H                           -0.21627        0.554601        -4.04214
H                           -1.42835        0.433915        -2.73853
H                           -0.20255        1.707888        -2.68176
H                           2.112724        0.349734        -3.48166
C                           2.226347         1.36516        -1.59249
H                           2.538891        -0.67419        -2.09959
H                           0.183837         -1.7814        -3.61623
H                           1.070357        -2.22534        -2.14672
C                           -1.03427        -2.04734        -1.87202
C                           -0.14206        -1.56904        2.595744
C                           0.393198        0.767986         2.93355
C                           -1.89003        0.128186        2.452269
H                           -0.04801        -1.68012        3.680854
H                           -0.95033        -2.21798        2.253955
C                           1.136147        -1.95997        1.915424
H                            -2.0868         0.34425        3.507219
C                           -2.27452        1.294971        1.591233
H                           -2.48427         -0.7397        2.162752
H                           0.249163        0.678737        4.016431
H                           1.437623         0.57074        2.690402
H                            0.15238        1.784251        2.621238
N                           2.002268        2.647601        0.156027
N                           2.942093        3.149021        -0.61845
C                            3.12677        2.397803        -1.72611
C                           3.653433        4.360805        -0.22885
H                           3.850749        2.651313        -2.48225
N                           -2.52326        -2.00827        -0.28131
N                           -2.91781        -2.85379        -1.21043
C                           -2.03541        -2.91989        -2.23057
C                           -4.16333        -3.59557         -1.0574
H                           -2.18909        -3.54866        -3.09159
C                           -3.22395        2.283993        1.710482
N                           -3.09109         3.01426        0.581752
N                           -2.13612        2.541861        -0.19178
H                           -3.95128        2.519628        2.469067
C                           -3.87167        4.175359        0.170338
C                           2.178054        -2.78462        2.272485
N                           3.032677        -2.71404        1.229244
N                           2.583326        -1.91038        0.288097
H                           2.376212        -3.38325        3.145885
C                           4.299139        -3.41599        1.059255
H                           -3.37485        4.614852        -0.69003
H                           -4.87779        3.857997        -0.09619
H                           -3.90517        4.887299        0.991505
H                           4.841211        -2.92328        0.256828
H                           4.860524        -3.35449         1.98803
H                           4.104606        -4.45579        0.803566
H                           -4.72204        -3.53747        -1.98816
H                           -3.93954        -4.63251        -0.81516
H                           -4.72366         -3.1307        -0.25113
H                           4.686317        4.111933        0.006024
H                           3.613735        5.075563        -1.04731
H                           3.154248        4.763058        0.648271
            63
Zn-Me-ditriazole-trans-fac
Zn                          0.040716        0.000171        0.000073
N                           -0.25673        1.278571        -1.86641
N                           1.659714        1.477328        0.157768
N                           -1.64429        -1.42828        -0.48425
N                           -1.64091        1.429593         0.48429
N                           1.659047        -1.47797        -0.15781
N                           -0.25746        -1.27974        1.865625
C                           0.240439        0.507672        -3.01588
C                           -1.69959        1.546468        -1.98457
C                           0.492506        2.546467        -1.73081
H                           -0.15208        3.280597        -1.24365
C                           1.708505        2.340246        -0.88252
H                           0.764217        2.942314        -2.71341
H                           -1.90468        2.332197        -2.71864
H                           -2.18419        0.629166        -2.32297
C                           -2.22168        1.931884        -0.63274
H                           0.051904        1.037773         -3.9564
H                           1.314404        0.353194        -2.90154
H                           -0.25517        -0.46321        -3.03925
C                           0.241673         -0.5106        3.015404
C                           -1.70058        -1.54575         1.98473
C                           0.489882        -2.54854        1.728485
H                           0.053299        -1.04139        3.955577
H                           1.315725        -0.35729        2.900288
H                           -0.25273        0.460865        3.040152
H                           -1.90612        -2.33154         2.71863
H                           -2.18369        -0.62798        2.323977
C                           -2.22417        -1.93006        0.633184
H                           -0.15556        -3.28091        1.239823
C                           1.706528        -2.34256        0.881122
H                            0.76054        -2.94634        2.710599
N                           2.798425        -1.46337        -0.78665
N                           3.585756        -2.32013        -0.17108
C                           2.965738         -2.8999        0.879944
C                           4.931739        -2.57262        -0.67081
H                           3.450262        -3.62498        1.511941
N                           -2.24352          -1.889        -1.54459
N                           -3.20581        -2.68611         -1.1283
C                           -3.24385        -2.75684        0.219284
C                           -4.09569        -3.33266        -2.08539
H                           -3.95759        -3.36632        0.747457
N                           2.798777        1.462657        0.787155
N                           3.587198        2.317736        0.170644
C                           2.968237        2.896437        -0.88158
C                           4.933079        2.569868        0.670823
H                            3.45371        3.620107        -1.51446
N                           -2.23883         1.89059        1.544971
N                           -3.20151        2.688073        1.129688
C                           -3.24039        2.759106        -0.21801
C                           -4.08677         3.34067        2.086828
H                           -3.95429        3.368945        -0.74571
H                           -4.29276        4.349082        1.737664
H                             -5.012        2.773627        2.169837
H                           -3.57455        3.371374        3.044346
H                           5.579919        2.786718        -0.17492
H                           4.912367         3.41462        1.357095
H                           5.270752        1.673746        1.184551
H                           5.578244        -2.78979         0.17511
H                           4.911007        -3.41725        -1.35723
H                           5.269834        -1.67652        -1.18428
H                           -4.46257         -4.2534        -1.64061
H                           -4.92623        -2.66731        -2.31371
H                           -3.52598        -3.55074        -2.98476
            75
Zn-iPr-ditriazole-cis-fac
Zn                          -0.03031        -0.02698        0.064563
N                           -1.33756        -1.28974        1.230106
N                            -0.9316        -1.63692        -1.53346
N                           1.484974        -1.60802        -0.21696
N                           -1.50398        1.548369        -0.15596
N                            1.04376        1.977246          -1.202
N                             1.2128        1.028383        1.461185
N                            -1.8427        -1.14379        2.422488
N                           -2.70536        -2.12214        2.592545
C                           -3.42251        -2.26629        3.853457
C                           -2.77508        -2.91932        1.504246
H                           -3.43185        -3.77143        1.451792
C                           -1.87749        -2.36895        0.617533
C                           -1.44307        -2.78712        -0.75631
H                           -0.63915        -3.51779         -0.6516
H                            -2.2604        -3.29588        -1.27087
C                           -1.95874        -1.02227        -2.43228
H                           -1.53723        -0.05456         -2.7175
C                           -3.27796        -0.78452        -1.70139
H                           -3.83677        -1.71643         -1.5808
H                           -3.89129        -0.10929        -2.30254
H                           -3.13857        -0.33311        -0.72178
C                           -2.22695        -1.82868        -3.70679
H                           -1.36401        -1.86104         -4.3733
H                           -3.04878        -1.35699        -4.25057
H                           -2.52755        -2.85365         -3.4725
C                           0.253878        -2.04356         -2.3122
H                           0.497005        -1.23137         -3.0008
H                           0.069607        -2.94437        -2.90472
C                            1.40485        -2.28374        -1.38393
C                            2.50372        -3.11206        -1.44171
H                           2.849998         -3.8274        -2.16873
N                           3.172314        -2.85862        -0.29586
C                           4.402764        -3.48128        0.177836
N                           2.554402        -1.95694        0.438322
N                           -2.59696        1.755306        0.520796
N                           -3.12087        2.873098        0.066218
C                           -4.36908        3.384272        0.620822
C                           -2.36398        3.415103        -0.91245
H                            -2.6234        4.339351        -1.40096
C                           -1.30907        2.541477        -1.05251
C                           -0.09916        2.543733        -1.93376
H                           -0.27928        1.916898        -2.81055
H                           0.089433        3.563872        -2.28319
C                           2.124031        1.571122        -2.14336
H                           1.695021        0.751856         -2.7266
C                           2.547781        2.680849        -3.11084
H                            1.74164         2.97331        -3.78573
H                           3.379684        2.321894         -3.7214
H                           2.889644        3.568724        -2.57196
C                           3.342754        1.045189        -1.39178
H                            3.89863        1.857942        -0.91668
H                           4.013816        0.558622        -2.10318
H                           3.066683          0.3203         -0.6276
C                           1.498947        2.907452        -0.15024
H                            0.69602          3.6187        0.054005
H                           2.362491         3.49574        -0.46812
C                           1.819608        2.189831         1.12893
C                           2.646059        2.516575        2.181558
H                            3.31586        3.340609        2.361463
N                           2.468088        1.518329        3.074117
C                            3.12015         1.34407        4.366562
N                           1.609439         0.62445        2.635168
H                           2.625893        0.519221        4.872087
H                           4.172708        1.116162        4.211641
H                           3.012437        2.259522        4.943188
H                           -4.21106        4.399962        0.975901
H                           -5.13686        3.368336        -0.15012
H                           -4.64777        2.735001        1.445913
H                            -4.4699        -2.46443        3.640363
H                           -2.99054        -3.08778        4.421717
H                           -3.31705        -1.33259        4.398797
H                           4.732092        -2.92805        1.052886
H                           4.204553        -4.51895        0.438543
H                           5.151594        -3.42619        -0.60869
            75
Zn-iPr-ditriazole-mer
Zn                          0.033315        -0.00027         -0.0005
N                           -0.20986        0.274212        2.290829
N                           1.452095        1.592832        0.508885
N                            -1.5911        -1.41511         0.54455
N                           1.458931        -1.58816        -0.51165
N                           -1.60426        1.405606        -0.53705
N                           -0.21907        -0.27736        -2.28623
C                           -1.57291        -0.13013        2.682856
C                           0.870868        -0.51375        2.975893
C                           -0.01592        1.729003        2.471954
C                           1.088674        -0.11342        4.437913
C                            0.62568         -2.0178         2.88451
H                           1.785016        -0.29242        2.419153
H                           0.050445        2.022725        3.520813
C                           1.210582        2.143889         1.72179
H                           -0.87924        2.234239        2.039327
H                           -1.62469        -0.44831        3.726782
H                           -2.22766        0.736524        2.578467
C                           -2.08331        -1.22659        1.791324
C                           -1.58741        0.115117        -2.67192
C                           0.851641        0.518864        -2.97779
C                           -0.01462        -1.73082        -2.46933
H                           -1.64692        0.430189        -3.71635
H                           -2.23432        -0.75675        -2.56192
C                           -2.10213        1.209023        -1.77994
H                           0.048025          -2.023        -3.51881
C                           1.219254        -2.13612         -1.7264
H                           -0.87163         -2.2428        -2.03228
C                           1.063496        0.121101        -4.44139
C                           0.596023        2.021022        -2.88461
H                            1.77077        0.303839        -2.42669
N                           2.554797        2.068077        0.007292
N                           3.027241        2.934277        0.878964
C                           2.238317        3.022481        1.972857
C                           4.293559        3.613878        0.632759
H                           2.465743        3.672975        2.800556
N                           -2.19719        -2.41617        -0.02919
N                           -3.07979        -2.87822        0.830781
C                            -3.0574        -2.18011        1.985797
C                           -3.94625        -3.99422        0.471315
H                           -3.70065         -2.4147        2.817289
C                           2.263531        -2.99039         -1.9923
N                           3.060867        -2.89097         -0.9054
N                           2.575177        -2.04382        -0.02215
H                           2.499182        -3.62753        -2.82815
C                           4.306077        -3.60217        -0.64135
C                             -3.095         2.14499        -1.96643
N                           -3.12272        2.840037        -0.80989
N                           -2.22333        2.396274        0.041922
H                           -3.75091        2.366444        -2.79144
C                           -3.95187        3.990935        -0.47241
H                           1.756834        0.831344         -4.8969
H                           1.498499        -0.87375        -4.54749
H                           0.128689        0.157886        -5.00708
H                           1.484683        2.538588         -3.2515
H                           -0.24741        2.324856        -3.50989
H                           0.414534        2.348066        -1.86169
H                           1.788969        -0.81879         4.89034
H                             1.5179        0.884321        4.540347
H                           0.157199        -0.15518        5.008764
H                             1.5203        -2.52896        3.245859
H                           -0.21157        -2.32787        3.514998
H                           0.440288        -2.34611        1.862639
H                           4.793378        -3.10992         0.19557
H                           4.084798        -4.63863        -0.39453
H                           4.934263        -3.55073        -1.52706
H                           -4.10879        3.989518        0.602855
H                           -3.44647        4.904364        -0.78056
H                           -4.90164        3.892719         -0.9909
H                           -3.92302        -4.73194        1.269909
H                           -4.96087        -3.63014        0.323033
H                           -3.56032        -4.42277        -0.44944
H                           4.213055         4.63743        0.988957
H                           5.091595        3.092849        1.158181
H                           4.474735        3.600328        -0.43839
            75
Zn-iPr-ditriazole-trans-fac
Zn                          0.047784        -5.6E-05        0.000177
N                           -0.42819          -2.074         1.16304
N                           1.628416        -1.39821        -0.62902
N                           -1.56926        1.022367        1.134328
N                           -1.56934         -1.0224        -1.13423
N                           1.628218        1.398363        0.628929
N                           -0.42856        2.073911        -1.16315
C                           -0.08956        -1.92655        2.610204
C                           -1.87832        -2.26885        0.987585
C                           0.306552        -3.17015        0.495759
H                           -0.34318        -3.60569        -0.26573
C                           1.547191        -2.66745        -0.17502
H                           0.559364        -3.97231        1.192133
H                           -2.18942        -3.29022        1.225421
H                           -2.39546        -1.59209        1.670324
C                           -2.25346        -1.95221        -0.42673
C                           -0.59323          -3.075         3.48847
C                           1.408562        -1.72678         2.80118
H                           -0.59933        -1.01281        2.919965
C                           -0.09002        1.926458        -2.61031
C                           -1.87869        2.268594        -0.98755
C                            0.30613        3.170131        -0.49593
C                           -0.59399        3.074761        -3.48859
C                           1.408126         1.72695        -2.80132
H                           -0.59964        1.012603        -2.91999
H                           -2.18995        3.289918        -1.22541
H                           -2.39583        1.591727        -1.67018
C                           -2.25363         1.95199        0.426828
H                            -0.3436        3.605671         0.26556
C                           1.546831        2.667569        0.174851
H                           0.558891        3.972276        -1.19233
N                           2.790211        1.190591        1.182662
N                           3.461489        2.318132        1.097818
C                           2.742869        3.279406        0.478884
C                           4.796839        2.424079        1.672793
H                           3.127486        4.270327        0.305368
N                           -2.06335        0.923471         2.33682
N                           -3.06047        1.778014        2.416026
C                           -3.22885        2.453067        1.259782
C                           -3.86089        1.863103        3.632063
H                           -3.98977        3.204485        1.131676
N                           2.790355        -1.19027        -1.18279
N                           3.461767        -2.31774        -1.09806
C                           2.743298        -3.27913        -0.47912
C                           4.797113        -2.42347        -1.67308
H                           3.128052           -4.27        -0.30567
N                           -2.06359        -0.92352        -2.33666
N                           -3.06057        -1.77824        -2.41581
C                           -3.22869        -2.45341        -1.25961
C                           -3.86115        -1.86336        -3.63175
H                           -3.98945        -3.20498        -1.13146
H                           1.597945        -1.46346        3.844247
H                           1.968957        -2.64018        2.584555
H                           1.791749        -0.92149        2.172749
H                            -0.2979        -2.87833        4.521703
H                           -1.68071        -3.16518        3.467097
H                           -0.15772        -4.03386        3.196128
H                            1.59755          1.4637         -3.8444
H                           1.968389        2.640417        -2.58466
H                            1.79144        0.921686        -2.17292
H                           -0.29874        2.878108        -4.52185
H                           -1.68148        3.164726        -3.46708
H                           -0.15864        4.033726        -3.19635
H                           -4.25671        -2.87206        -3.71106
H                           -4.67423        -1.14147        -3.57873
H                           -3.21518        -1.64372        -4.47752
H                           5.335395         -3.2038        -1.14251
H                           4.717921        -2.67255        -2.72975
H                           5.297489        -1.46712        -1.54679
H                           5.335836        3.202868        1.140654
H                           4.717722        2.675436        2.728929
H                           5.296425         1.46705        1.548556
H                           -4.25648        2.871788        3.711424
H                           -4.67396        1.141182        3.579135
H                           -3.21481        1.643481        4.477744
            77
Zn-Ph-ditriazole-cis-fac
Zn                          0.043091        0.458585        0.058255
N                           -1.14221        1.550154        1.459754
N                           -0.91057        -1.27015        1.771003
N                           1.564782        -0.00811        1.471172
N                           -1.54849        0.138083        -1.33608
N                            0.98091        -0.86655        -1.98863
N                           1.065216        1.860594        -1.19749
N                            -1.5365        2.785325        1.389128
N                           -2.25373        3.024141         2.45748
C                           -2.83052        4.336711        2.702557
C                           -2.35107        1.927456        3.270497
H                           -2.89068        1.915791        4.168722
C                           -1.59747        0.957652        2.583593
C                            -1.2977        -0.45769        2.945615
H                           -0.46604        -0.47132         3.65231
H                           -2.15837        -0.90402        3.449181
C                           -1.99054        -1.97602        1.160057
C                           0.306572        -2.06206        2.022411
H                           0.509864         -2.6732         1.14447
H                           0.196618        -2.72364        2.886864
C                           1.468334        -1.14423        2.196012
C                           2.629433        -1.22772        2.960155
H                           2.986206        -1.93667        3.665045
N                           3.323995        -0.11313         2.60564
C                            4.62951        0.301494        3.101568
N                           2.679656        0.608541        1.721083
N                           -2.68382        0.767796        -1.45083
N                            -3.2928        0.254438        -2.50033
C                           -4.62272        0.725182        -2.87826
C                           -2.55298        -0.70851        -3.07708
H                           -2.89034        -1.24581        -3.96233
C                           -1.42193         -0.7819        -2.31982
C                            -0.2016        -1.65817        -2.35605
H                           -0.33867        -2.43771        -1.60948
H                           -0.09908        -2.13146        -3.33729
C                           2.102256        -1.60706        -1.50156
C                           1.315423        0.149219        -3.00812
H                            0.49293        0.193812        -3.72366
H                           2.210794        -0.14585        -3.56012
C                           1.516276        1.521929        -2.42542
C                           2.118747        2.641461        -2.94525
H                           2.620767        2.839641        -3.88159
N                           1.980848        3.579941        -1.98687
C                           2.430228        4.967759        -2.01868
N                            1.34913        3.107342        -0.93483
H                           2.236764         5.39678           -1.04
H                            3.49518        4.988797        -2.23785
H                           1.876082        5.505958        -2.78481
H                           -4.65429        0.846663        -3.95861
H                           -5.36561        -0.00301        -2.55773
H                           -4.78945        1.677822        -2.38639
H                           -3.88352        4.226638        2.942965
H                           -2.30109        4.817342         3.52167
H                           -2.71016        4.913874        1.786289
H                           4.916689        1.190383        2.543823
H                           4.558888        0.526963        4.162919
H                           5.344533        -0.49905        2.930431
C                           -1.89331        -3.28238        0.683913
C                           -2.95831        -3.90085         0.04803
C                           -4.18278        -3.22458        -0.12559
C                           -4.28733        -1.92887        0.368058
C                           -3.23056        -1.30593        0.999395
H                           -0.97789        -3.86082        0.807808
H                           -2.85367        -4.91416        -0.31019
H                            -5.0072        -3.70919        -0.61944
H                           -5.22623        -1.38201        0.253088
H                           -3.34304        -0.29119        1.350493
C                           2.104984         -2.9976        -1.37512
C                           3.207477         -3.6587         -0.8331
C                           4.335376        -2.94833        -0.42018
C                            4.34739        -1.56253         -0.5702
C                           3.250263        -0.89458        -1.10586
H                           1.263205        -3.59653        -1.70411
H                           3.182498        -4.73708        -0.74378
H                            5.18699        -3.46592        0.000827
H                           5.211988        -0.98609        -0.26069
H                           3.277042        0.180976        -1.18756
            77
Zn-Ph-ditriazole-mer
C                            -3.7496        -0.28225        1.373487
C                           -2.52688        -0.54536        1.996984
C                           -2.20984        -1.83963        2.390573
C                           -3.15834        -2.91302        2.122703
C                           -4.33048        -2.62239        1.496206
C                            -4.6495        -1.35195        1.124281
N                           -1.57304        0.498849        2.204906
C                           -0.67752        0.322653          3.3615
C                           0.536325        -0.50577        3.012188
N                           0.870041        -0.78338        1.739994
N                           1.971382        -1.49718        1.701271
N                           2.334998        -1.67058        2.944417
C                           1.486375        -1.08383         3.80662
Zn                          -0.07491        0.078113        0.024509
N                           -1.58529        1.560475        -0.38097
C                           -2.22415        2.243228        0.604747
C                           -2.95146        3.238519        -0.01511
N                           -2.67737        3.074806        -1.33333
N                           -1.85764        2.076301        -1.54406
C                           -2.06431        1.871629        2.045663
C                           3.573154        -2.39636        3.249547
C                           -3.15241        3.893583        -2.44651
N                           -0.78162        -1.11969        -1.58976
C                           -0.41868        -1.10341        -2.89155
C                           -1.29663        -1.93276        -3.54701
N                           -2.12292        -2.37995        -2.59961
N                           -1.81255        -1.90141        -1.41441
C                           0.731794        -0.28338        -3.40171
N                           1.606652        0.174785        -2.32491
C                            2.60055        -0.73197        -1.89812
C                           2.415558        -2.12067        -2.04643
C                           3.370297        -3.02214        -1.59299
C                           4.543759        -2.57672        -0.97842
C                           4.739981        -1.20387        -0.84199
C                           3.791135        -0.29475        -1.29307
C                           -3.22763        -3.33629        -2.72337
N                           1.384276        1.665572        0.034491
C                           2.037164        2.203324        -1.01608
C                           2.694014        3.325934        -0.54832
N                           2.370303        3.375073        0.756258
N                           1.583756        2.382696        1.108858
C                           1.976817        1.587441        -2.38751
C                           2.771738        4.387673        1.732049
H                             1.2821        -0.85903        -4.14721
H                           0.323592        0.595986        -3.90746
H                           2.937205        1.737086         -2.8955
H                           1.217144        2.107415        -2.96332
H                           -3.01937        2.020524        2.572784
H                           -1.33632        2.537993        2.494934
H                           -1.21228        -0.15255        4.194013
H                           -0.35096        1.291974        3.690209
H                           -1.38673         -2.2265        -4.59052
H                            3.33848        4.042792        -1.01968
H                            1.62622        -1.12861        4.883781
H                           -3.60978        4.000838        0.349312
H                           3.799032        -3.02999        2.394479
H                           4.369715        -1.69185        3.424368
H                           3.400107        -3.00856        4.134906
H                           -3.03578        3.315778        -3.35467
H                           -4.19888        4.136723         -2.2812
H                           -2.55827        4.809148        -2.49999
H                           3.829728        4.571485        1.635126
H                           2.202914        5.295898        1.566153
H                           2.548308         3.98153        2.730219
H                           -3.79866        -3.07445        -3.63128
H                           -2.82661        -4.33861        -2.82161
H                           -3.84914        -3.24759        -1.85379
H                           1.523684        -2.51271        -2.51543
H                           3.194419        -4.08113        -1.72107
H                           5.284915        -3.28285        -0.62283
H                           5.647514        -0.82963        -0.37896
H                           3.996588        0.763015         -1.1644
H                           -1.30541        -2.10053        2.875353
H                           -2.87418        -3.89165        2.438583
H                           -5.04608        -3.45301        1.291863
H                            -5.5912        -1.10584        0.633147
H                           -4.03921        0.704019        1.072069
            77
Zn-Ph-ditriazole-trans-fac
Zn                          -0.00972        0.034553        0.000434
N                           -1.79064        -0.54195        1.607281
N                           0.071862        1.569778        1.554818
N                           -0.78177        -1.56285        -1.31256
N                           0.776062        -1.54852        1.333413
N                            -0.0939        1.568244        -1.55361
N                           1.776512        -0.55006        -1.59505
C                           -3.05185        -0.19052         1.00166
C                           -1.61225        -1.98485        1.849695
C                           -1.55167        0.225162        2.857659
H                           -0.95343        -0.39822          3.5245
C                           -0.79929         1.48977        2.585487
H                           -2.49393        0.440939        3.365566
H                           -2.15743        -2.32853        2.733607
H                           -1.99194        -2.52464        0.981815
C                           -0.14953        -2.26142        2.019353
C                            3.05814        -0.20162        -1.02471
C                           1.607967        -1.99722        -1.82883
C                           1.521192        0.205019        -2.84981
H                           2.141925        -2.33911        -2.72005
H                           2.009777        -2.52722        -0.96454
C                           0.146759        -2.29142        -1.97747
H                           0.905254        -0.42017        -3.49877
C                            0.78308         1.47822         -2.5793
H                            2.45566        0.406909        -3.37762
N                            -0.6535        2.744683        -1.53986
N                           -0.15302        3.417898        -2.55276
C                           0.750899        2.685802        -3.23914
C                           -0.60952        4.772934        -2.83819
H                           1.274971        3.067837        -4.09903
N                            -1.9778        -1.99169        -1.59981
N                           -1.83538        -2.99333        -2.44147
C                           -0.53575        -3.22666        -2.72151
C                           -3.00152        -3.72783        -2.91829
H                           -0.21728        -4.00103        -3.39896
N                           0.636512        2.743859         1.53093
N                           0.143644        3.425694        2.541115
C                           -0.75998        2.701718        3.236743
C                           0.607862        4.780743        2.814133
H                           -1.27884          3.0917        4.096112
N                           1.974185        -1.95898        1.638495
N                           1.836008        -2.93161        2.514666
C                           0.537007        -3.16537        2.797685
C                            3.00667        -3.63446        3.027323
H                           0.221616        -3.91777        3.500909
H                            2.87607        -3.79992        4.093708
H                           3.111967        -4.58489        2.507339
H                            3.87386        -3.00556        2.845045
H                           -0.24406        5.385204        3.115508
H                           1.353539        4.754516        3.607172
H                           1.043147        5.171958         1.89854
H                           0.245945        5.369471        -3.14478
H                           -1.35504        4.744162        -3.63112
H                           -1.04238        5.175394        -1.92645
H                           -2.88268        -3.92238        -3.98102
H                           -3.08538        -4.66383        -2.36946
H                           -3.87571        -3.10679        -2.74244
C                            -4.1863         -0.9964        1.116848
C                           -5.37852        -0.60947        0.503304
C                           -5.45386        0.586357        -0.20861
C                           -4.32326        1.397763        -0.30796
C                           -3.12674        1.008788        0.288937
H                           -4.15124        -1.92457        1.672472
H                           -6.25061        -1.24653        0.589247
H                           -6.38179        0.882138        -0.68224
H                           -4.36511        2.328144        -0.86155
H                           -2.24544        1.631074        0.193549
C                           4.212573        -0.94003        -1.29474
C                           5.428385        -0.56207        -0.72471
C                           5.504707        0.558439        0.101378
C                           4.352873        1.301644        0.358775
C                           3.134258        0.919931        -0.19798
H                           4.173931        -1.80753        -1.94125
H                           6.317453        -1.14501        -0.93299
H                           6.451096        0.848109         0.54116
H                           4.395628        2.171418        1.003462
H                           2.236643        1.482215        0.024003
            81
Zn-BzS-ditriazole-cis-fac
Zn                          -0.12931        0.947839        -0.02989
N                           -1.57322        2.171441        0.997972
N                           -1.33137        -0.17861        2.638838
N                           1.262626        0.491663        1.476639
N                           -1.45628        -0.06614         -1.3557
N                           1.201151        -1.03028        -2.09832
N                           1.127621          1.8129        -1.53308
N                           -2.05115        3.187939        0.332594
N                           -2.92793        3.778495        1.110847
C                           -3.64133        4.966979        0.655852
C                           -3.03657        3.151133        2.300398
H                            -3.7142        3.478165        3.071106
C                           -2.14571        2.105057        2.223143
C                           -1.80725        1.056884         3.24522
H                           -1.00594        1.423845        3.886705
H                           -2.67747        0.879077        3.884926
C                           -2.15538        -0.94921        1.876678
C                           -0.11257        -0.77325        3.176825
H                           -0.09359         -1.8207          2.8838
H                            -0.1391        -0.72714        4.267023
C                           1.134149         -0.0941        2.692274
C                           2.360371         0.00976         3.30869
H                           2.722699        -0.30883        4.271734
N                            3.13982        0.650279        2.412714
C                           4.535053        1.048397        2.565138
N                           2.479009           0.944        1.319256
N                           -2.66453        0.391236        -1.53554
N                           -3.23479        -0.37648        -2.43501
C                           -4.59013         -0.0864        -2.88917
C                           -2.39752        -1.34119        -2.86981
H                           -2.68072        -2.06891        -3.61151
C                           -1.23831        -1.13661        -2.15805
C                           0.040367        -1.91441        -2.15551
H                           0.046086        -2.56777        -1.28203
H                           0.076885        -2.54967        -3.04413
C                           2.314327        -1.36296         -1.3884
C                           1.379275        -0.07588        -3.18894
H                           0.465992        -0.09072        -3.78404
H                           2.207374        -0.37736        -3.83321
C                           1.634439        1.315846        -2.68719
C                           2.372958        2.325632         -3.2595
H                           2.956358        2.380769        -4.16313
N                           2.253035        3.363218         -2.4057
C                           2.834141        4.695118        -2.52976
N                           1.508897        3.052206        -1.37018
H                           2.597725         5.23914         -1.6198
H                           3.911063        4.601211        -2.64682
H                            2.40096        5.194108        -3.39367
H                           -4.54905        0.634765        -3.70362
H                           -5.04254        -1.01375        -3.22869
H                           -5.14628        0.321493        -2.04929
H                           -4.70922        4.805257         0.78051
H                            -3.3163        5.824842        1.240326
H                           -3.39938        5.109281        -0.39353
H                           4.856038        1.477714         1.62055
H                           4.607812        1.785733        3.362023
H                           5.128282         0.16961        2.805993
N                            -1.7872        -2.05193        1.292773
C                           -2.83132        -2.60044         0.56984
C                           -4.03892        -1.87651        0.602342
S                            -3.8399        -0.46711        1.617782
C                           -5.16799        -2.29021        -0.10101
C                            -2.7599        -3.78006         -0.1802
N                           3.465201        -0.78764        -1.56594
C                           4.395875        -1.24968        -0.64852
C                           3.927024        -2.22222        0.254834
S                           2.246916        -2.57034        -0.09002
C                           4.748997        -2.78863        1.225937
C                           5.728059        -0.83054         -0.5706
C                           -5.07673        -3.46161         -0.8486
C                           -3.88344        -4.19923        -0.88314
H                           -6.08875        -1.72073        -0.06982
H                           -5.93944         -3.8065        -1.40482
H                           -3.83688        -5.10951        -1.46829
H                           -1.83591        -4.34543        -0.20532
C                           6.072702        -2.35919        1.289393
C                           6.554796        -1.39029        0.397452
H                            4.37421        -3.53975        1.910317
H                           6.733778        -2.78094        2.036147
H                           7.587624        -1.07113        0.464945
H                             6.0961        -0.08124        -1.26088
            81
Zn-BzS-ditriazole-mer
C                           2.897685        -0.01767        -1.52763
N                           2.044107        0.962349        -1.97963
C                           1.345614        0.648947        -3.23186
C                           0.249376        -0.35108        -3.01794
N                           -0.34081        -0.53224        -1.81795
N                           -1.28109        -1.43426        -1.90095
N                           -1.30761        -1.83722        -3.15023
C                           -0.37707        -1.20439        -3.89758
Zn                          0.000033        0.544191        -8.1E-05
N                           1.415304        2.082396         0.53803
C                           2.270253        2.723812        -0.28871
C                           2.924348        3.668099         0.47062
N                           2.402315        3.524875         1.70652
N                           1.498042        2.569577        1.743061
C                           2.393822        2.367009        -1.74164
C                           -2.25126        -2.86497        -3.57486
C                           2.702318        4.302676        2.903344
N                           0.341024        -0.53245        1.817551
C                           -0.24916        -0.35182        3.017611
C                           0.377114        -1.20568        3.896833
N                           1.307541        -1.83832        3.149181
N                           1.281101        -1.43475        1.900095
C                           -1.34516        0.648374        3.231927
N                           -2.04395        0.962007        1.979947
C                           -2.89761        -0.01788        1.527925
C                           2.250963        -2.86649        3.573293
N                           -1.41566        2.081896        -0.53779
C                           -2.27003        2.723686        0.289226
C                           -2.92384        3.668375        -0.46984
N                            -2.4022        3.524994        -1.70589
N                            -1.4984        2.569241        -1.74275
C                           -2.39362        2.366697        1.742121
C                           -2.70244        4.302859        -2.90261
H                           -2.04315        0.267936        3.980585
H                           -0.91524        1.576379        3.604239
H                           -3.40394        2.593417        2.094083
H                           -1.69576        2.972054        2.318198
H                           3.404105        2.593802        -2.09364
H                           1.695871        2.972397        -2.31757
H                           2.043767        0.268442        -3.98034
H                           0.916002        1.577077        -3.60422
H                           0.239665        -1.40916        4.945511
H                           -3.69172        4.388641         -0.2429
H                           -0.23976        -1.40727        -4.94639
H                           3.692685        4.387966        0.243966
H                           -2.88727        -3.09253         -2.7235
H                           -2.84535        -2.48095        -4.40067
H                           -1.70024        -3.75065        -3.88352
H                           2.460585        3.689512        3.766977
H                           3.760806        4.547871         2.89754
H                           2.103113        5.211069         2.90253
H                            -3.7617        4.544805        -2.89867
H                           -2.10602        5.213074            -2.9
H                           -2.45718        3.691077        -3.76623
H                           2.844962         -2.4831        4.399452
H                           1.699751        -3.75231        3.881228
H                           2.887103        -3.09359        2.721911
S                           4.081577        0.313603        -0.25131
C                           4.559541        -1.36496        -0.32457
C                           3.791534        -2.02726        -1.29956
N                           2.869871        -1.23725        -1.96834
C                           3.996577        -3.39309         -1.5243
C                           5.526367        -2.02647        0.430649
C                           4.956393        -4.05971        -0.77252
C                           5.715684        -3.38503        0.196343
H                           3.408538        -3.90867        -2.27362
H                           5.122302        -5.11721        -0.93707
H                           6.459198        -3.92519        0.768983
H                           6.110787        -1.50318        1.177193
S                           -4.08159        0.313639        0.251737
C                           -4.55965        -1.36489        0.324795
C                           -3.79164        -2.02738        1.299651
N                           -2.86986        -1.23754        1.968475
C                           -3.99678        -3.39323         1.52419
C                           -5.52654        -2.02621         -0.4305
C                           -4.95667        -4.05966        0.772349
C                           -5.71595         -3.3848        -0.19639
H                           -3.40874        -3.90897        2.273406
H                           -5.12265        -5.11718        0.936756
H                           -6.45951        -3.92483        -0.76909
H                           -6.11094        -1.50277        -1.17696
            81
Zn-BzS-ditriazole-trans-fac
Zn                          0.073808        0.026061        -0.21289
N                           -1.87084        -0.38793        1.866913
N                           -0.27444        1.750169        1.007759
N                           -0.56394        -1.69875        -1.38599
N                           0.733453        -1.33169        1.369399
N                           0.158527        1.253937        -1.99401
N                           2.057449        -0.80337        -1.62048
C                            -3.1776         -0.2316         1.43068
C                           -1.55913        -1.77674        2.256258
C                           -1.45421        0.606233        2.865551
H                            -0.6753        0.148352        3.471446
C                           -0.89818        1.837197        2.209937
H                           -2.26948        0.873598        3.536271
H                           -1.95043        -2.03157        3.249852
H                           -2.03305        -2.44538        1.535675
C                           -0.07729        -1.97971        2.236279
C                           3.199696        -0.40615        -0.89267
C                           1.827417        -2.25003        -1.70832
C                           1.973623        -0.15483        -2.95337
H                           2.391055        -2.71647        -2.52353
H                           2.134928        -2.70863        -0.76806
C                           0.366524        -2.50333        -1.94858
H                           1.586526        -0.88589        -3.66975
C                           1.096153        1.042193         -2.9452
H                           2.966227        0.111431        -3.28907
N                           -0.57407        2.289624        -2.28858
N                           -0.09773        2.782999        -3.41489
C                            0.94911        2.054497        -3.89926
C                           -0.71731        3.951168        -4.02872
H                            1.42378        2.279107        -4.81432
N                           -1.75185        -2.10929        -1.69905
N                           -1.60744        -3.17776         -2.4603
C                           -0.30443        -3.46066        -2.64564
C                           -2.78189        -3.89014        -2.92047
H                           0.011418        -4.32107         -3.2299
N                           0.180605        2.913312        0.683395
N                           -0.16156        3.770877         1.65262
C                           -0.81464        3.126875        2.627671
C                           0.198908        5.175801        1.581509
H                           -1.20905        3.665978        3.505064
N                           1.963584        -1.71105        1.548823
N                           1.970189        -2.58681          2.5259
C                           0.729079        -2.81687        2.998502
C                            3.21299        -3.24882        2.906171
H                           0.529035        -3.49743        3.793387
H                            3.22446        -3.35875        3.992571
H                           3.294793        -4.20342        2.428763
H                           4.021122        -2.59326        2.588252
H                           -0.69776        5.786401        1.585975
H                           0.826391         5.43737        2.463089
H                           0.752484        5.334978        0.699439
H                           0.052755        4.689874         -4.2423
H                           -1.23345        3.662356        -4.94151
H                           -1.43126        4.361732        -3.30747
H                           -2.71732        -4.03946         -4.0149
H                           -2.83978        -4.87267        -2.45104
H                           -3.66154        -3.30157        -2.70261
N                           -4.15131         -1.0594        1.658967
C                           -5.33808        -0.61012         1.07187
C                           -5.22474        0.601719        0.359484
S                            -3.5797        1.181995        0.459684
C                           -6.32205        1.183347         -0.2711
C                           -6.57365        -1.24238        1.194426
C                           -7.53962        0.555358        -0.13071
C                            -7.6813        -0.67457        0.596395
H                           -6.24098         2.09712        -0.83132
H                           -8.43507        0.966765        -0.62849
H                           -8.65089        -1.13593        0.686533
H                           -6.66776        -2.14047         1.77617
S                           4.679243        -1.36715        -0.98821
C                           5.431839        -0.21798        0.078065
C                           4.498509        0.788849        0.405131
N                           3.247475        0.649211        -0.18304
C                           4.846763        1.811678        1.297557
C                           6.730829        -0.20808        0.591203
C                           7.069351        0.823949        1.458954
C                           6.132819        1.808757        1.814337
H                           7.474674        -0.94594        0.303118
H                           8.078339        0.848481        1.882657
H                           6.416148        2.579374        2.506599
H                           4.118384        2.553407        1.564729
            63
Cu-Me-ditriazole-cis-fac
Cu                          0.105252         -0.0636         -0.2429
N                           0.801268        1.223496        1.217659
N                            0.80961        2.007448        -1.44095
N                           -1.61389        0.991154        -0.68095
N                           1.932384        -0.95931        -0.40714
N                           -0.35218        -1.70972        -1.57119
N                           -1.07768        -1.41912        1.188467
N                             1.1419        0.904633        2.432743
N                           1.793306        1.936186        2.923653
C                            2.27784        1.917144        4.298786
C                           1.887892        2.940816        2.024658
H                           2.389878        3.868202        2.243694
C                            1.23594        2.466095         0.90914
C                           0.908759        3.064931        -0.42466
H                           -0.05407         3.57419        -0.34488
H                           1.653603        3.817195        -0.70184
C                           2.079298        1.825615        -2.14301
H                           2.004322        0.970266         -2.8158
H                           2.864709        1.626236        -1.41203
H                           2.353097        2.717379         -2.7221
C                             -0.303        2.250017        -2.36039
H                            -0.1904         1.57293        -3.21052
H                           -0.31723        3.275486        -2.74712
C                           -1.58628        1.940638        -1.64802
C                           -2.87383        2.408978        -1.77248
H                            -3.3259        3.158156        -2.40048
N                           -3.58232        1.693069        -0.87151
C                            -5.0008        1.809529        -0.55331
N                           -2.82072        0.845268        -0.21593
N                           3.057694        -0.86067         0.23631
N                           3.923135        -1.60563        -0.41526
C                           5.284933        -1.75642        0.086293
C                           3.365091        -2.20441        -1.49186
H                           3.920603        -2.85606        -2.14477
C                           2.060117        -1.76956        -1.48209
C                           0.870214        -1.95228        -2.37145
H                           0.894609        -1.21225        -3.17325
H                           0.852447        -2.94862        -2.82134
C                           -1.49628        -1.46995        -2.46888
H                           -1.32231        -0.56145        -3.04278
H                           -1.61936        -2.31728        -3.15103
H                           -2.40087        -1.35317         -1.8734
C                           -0.63014         -2.8976        -0.71967
H                           0.324194        -3.30116        -0.37814
H                           -1.13413        -3.66758        -1.30869
C                            -1.4429        -2.50786        0.471762
C                           -2.54905        -3.04941        1.085416
H                           -3.16754        -3.90495         0.87183
N                           -2.76982        -2.23839        2.142866
C                           -3.78614        -2.36911        3.179089
N                           -1.88459        -1.26025        2.194491
H                           -4.00922        -1.37482        3.556731
H                           -4.67433        -2.81172        2.736587
H                           -3.40956        -3.00151        3.981161
H                           5.324016         -2.6003        0.772368
H                           5.943044        -1.92711        -0.76094
H                           5.556851        -0.83779        0.598695
H                           3.230949        2.437673         4.33577
H                            1.55298        2.409411         4.94431
H                           2.402564        0.878791        4.592757
H                           -5.27933        0.933994        0.026389
H                           -5.16747        2.715805        0.025437
H                            -5.5651        1.844427        -1.48158
            63
Cu-Me-ditriazole-mer
Cu                          -0.00346        0.046998        0.125483
N                           -0.02586        0.272441        -1.97786
N                           -2.14935        0.852701        -0.26457
N                           2.126152        -0.74449        -0.48087
N                           -0.72286         -1.8991        0.425976
N                            0.80653         1.92201         0.53896
N                           0.351144        -0.16203        2.181567
C                           1.354088        0.578258        -2.42099
C                           -0.49035        -0.97254        -2.62223
C                           -0.93311        1.386017        -2.34064
H                            -0.4524        -0.85899        -3.71021
H                           0.145297        -1.80291        -2.31904
H                            -1.5121        -1.18182        -2.31258
H                           -1.13997        1.375871        -3.41433
C                           -2.19892        1.272004        -1.55097
H                           -0.43283        2.322812          -2.094
H                           1.427428        0.510362        -3.50999
H                           1.584754        1.602131        -2.12462
C                           2.316758         -0.3629        -1.76663
C                           1.509564        0.686797        2.535899
C                           -0.86158        0.295161        2.892494
C                           0.609375        -1.59154        2.460216
H                           1.540959         0.87941        3.610915
H                           2.419188        0.158657        2.247855
C                           1.403327        1.957918        1.754462
H                           0.491735        -1.81213        3.523995
C                           -0.33989        -2.39305        1.628433
H                           1.634849        -1.81747        2.165852
H                             -0.714        0.210129          3.9731
H                           -1.06614        1.332584        2.629782
H                           -1.71089        -0.31585        2.589183
N                           -3.34741        0.837501        0.241325
N                            -4.1754        1.247607        -0.70233
C                           -3.51782        1.529548        -1.84717
C                           -5.60242        1.372692         -0.4348
H                           -4.02137        1.872392         -2.7355
N                           3.082495         -1.5469        -0.11418
N                           3.894122        -1.68804        -1.14612
C                           3.466534        -0.97626        -2.20994
C                           5.100896         -2.4972        -1.03381
H                           3.990782        -0.96765        -3.15069
C                           -0.98275        -3.59695        1.788419
N                           -1.71025        -3.73734        0.658437
N                           -1.55582        -2.71331        -0.15274
H                           -0.98767         -4.3307        2.576916
C                           -2.56969        -4.85447        0.283957
C                           1.800095        3.257504        1.962554
N                           1.411025        3.908202        0.844018
N                           0.810422        3.103544        -0.00526
H                           2.302037        3.753404        2.775999
C                           1.613493        5.314498        0.513359
H                           -3.15947        -4.54025        -0.57238
H                           -1.95233        -5.71215        0.025024
H                           -3.21794        -5.09417        1.122947
H                           0.948302        5.557039         -0.3104
H                           1.371026        5.915257        1.386018
H                           2.650493        5.469402        0.222578
H                            5.26554        -3.00797        -1.97893
H                            5.94865        -1.85594        -0.79953
H                            4.94407        -3.22011        -0.23784
H                           -5.86298        2.424866        -0.33781
H                           -6.15571        0.921561        -1.25471
H                           -5.80907        0.846658        0.493201
            63
Cu-Me-ditriazole-trans-fac
Cu                           -0.0001         -0.0011        -0.00035
N                           0.248997         1.24129         2.04502
N                           -1.51052        1.410909        -0.10491
N                            1.52047        -1.39559        0.349405
N                           1.518218        1.394484        -0.35044
N                           -1.51082        -1.41286        0.106859
N                           0.247421        -1.24431        -2.04376
C                           -0.21949        0.451909        3.185587
C                           1.686129        1.524431        2.112232
C                           -0.53134        2.482301        1.897735
H                           0.120237        3.269054        1.512162
C                           -1.65115        2.277629        0.924136
H                           -0.91964        2.823253        2.861799
H                           1.924201         2.31681        2.830451
H                           2.194808        0.612988        2.431366
C                           2.145951        1.907655         0.73652
H                           -0.04124        0.971164        4.135997
H                           -1.29032        0.275084        3.075416
H                           0.295219        -0.50902        3.196084
C                           -0.22411        -0.45625        -3.18398
C                           1.684742        -1.52575        -2.11346
C                           -0.53129         -2.4861        -1.89435
H                           -0.04671        -0.97585        -4.13434
H                             -1.295        -0.28085        -3.07208
H                           0.289232         0.50539        -3.19589
H                           1.922317        -2.31857        -2.83133
H                            2.19162        -0.61402        -2.43462
C                           2.147902        -1.90697        -0.73826
H                            0.12125         -3.2713        -1.50727
C                           -1.65136        -2.28068        -0.92129
H                           -0.91914        -2.82917        -2.85784
N                           -2.58003        -1.40149        0.849459
N                           -3.41547        -2.26671        0.318911
C                           -2.89903        -2.84671        -0.78641
C                           -4.70828        -2.52269        0.942916
H                           -3.43981        -3.57817         -1.3629
N                           2.056422         -1.8531        1.443577
N                           3.027524        -2.66231        1.079469
C                           3.133644        -2.74187         -0.2648
C                           3.860834        -3.31206        2.084716
H                           3.865908        -3.36384        -0.75147
N                            -2.5793         1.40094        -0.84814
N                           -3.41462        2.265957        -0.31708
C                           -2.89849        2.844426        0.789197
C                           -4.70657         2.52384        -0.94204
H                           -3.43916        3.575647        1.366092
N                           2.051017         1.85381         -1.4451
N                           3.020513        2.665823        -1.08257
C                           3.128281        2.745637         0.26175
C                           3.845088         3.32596        -2.08824
H                           3.859333         3.36968        0.747524
H                           4.027477         4.34912        -1.77047
H                           4.785514        2.788647        -2.19312
H                           3.295227        3.313619        -3.02501
H                           -5.42512        2.750313         -0.1591
H                           -4.61627        3.364735        -1.62698
H                           -5.00237        1.627174        -1.47967
H                           -5.42748        -2.74457        0.159257
H                           -4.62063         -3.3659         1.62535
H                           -5.00135        -1.62671        1.483134
H                           4.209285        -4.25759        1.678959
H                           4.705934        -2.66922        2.323411
H                           3.252003        -3.48209        2.968419
            75
Cu-iPr-ditriazole-cis-fac
Cu                          -0.06653        -0.08895        -0.05659
N                           -1.76963        -1.22871        0.844483
N                            -0.8972        -1.07274        -1.84877
N                           1.179826          -1.701        -0.27723
N                           -1.05446         1.70708        -0.10521
N                           1.685862        1.929171        -0.74628
N                           0.971887        0.511388        1.609913
N                           -2.48472        -1.21783        1.931896
N                           -3.52418        -2.00146        1.719991
C                           -4.50306        -2.23474        2.774155
C                           -3.49837        -2.53273        0.478797
H                           -4.26681        -3.19449        0.115936
C                           -2.34996         -2.0231        -0.08389
C                           -1.70557        -2.24688        -1.41769
H                           -1.03639        -3.10418        -1.33531
H                           -2.45586        -2.50219        -2.16705
C                           -1.66418        -0.13024        -2.73703
H                           -1.06187        0.780186        -2.75468
C                           -3.04201        0.191646        -2.16404
H                           -3.73973        -0.63251        -2.33161
H                           -3.43301        1.067264        -2.68703
H                           -3.01721        0.414377        -1.10049
C                           -1.82611         -0.6376        -4.17226
H                           -0.87918        -0.70118        -4.70871
H                           -2.46649        0.064706        -4.71031
H                           -2.31251        -1.61627        -4.19792
C                           0.316434          -1.555        -2.55645
H                           0.789123        -0.69623        -3.03686
H                           0.068304        -2.28834        -3.32622
C                           1.245321        -2.15099        -1.54858
C                           2.233935        -3.10717        -1.57801
H                           2.632527        -3.73344        -2.35817
N                           2.693703        -3.14682        -0.30725
C                           3.720022        -4.02595        0.242691
N                           2.055694         -2.3022        0.473263
N                           -2.15374        1.974204        0.539397
N                           -2.38787        3.256278        0.374206
C                           -3.57362        3.871475        0.959391
C                           -1.43069        3.844949        -0.37499
H                           -1.44074        4.896495         -0.6078
C                           -0.55909        2.826054         -0.6855
C                           0.735822         2.80589        -1.43586
H                           0.578159        2.405856        -2.44091
H                           1.096186        3.835484          -1.539
C                           2.816256        1.549363        -1.62582
H                           2.355898        1.005682        -2.45546
C                           3.583678        2.744615        -2.19956
H                           2.953366        3.368739        -2.83598
H                           4.417014        2.382399        -2.80653
H                           3.997035        3.368373        -1.40195
C                           3.771593         0.60316        -0.90486
H                           4.367499        1.130044        -0.15492
H                           4.463492        0.169471        -1.63015
H                           3.234053         -0.2061        -0.41091
C                            2.09304        2.486287        0.551383
H                           1.493467        3.373851        0.767386
H                           3.134039        2.814443         0.54947
C                           1.890205        1.503771        1.670208
C                           2.470282           1.417          2.9168
H                           3.241665        1.987456         3.40632
N                           1.849841         0.37524        3.511985
C                           2.086006        -0.16722        4.844487
N                           0.952584        -0.16835        2.721144
H                           1.368768        -0.96796        5.000513
H                           3.101685         -0.5529        4.898674
H                           1.940878        0.620302        5.580196
H                           -3.27605        4.770483        1.493421
H                           -4.27822        4.116903        0.167669
H                           -4.01013         3.15088         1.64506
H                           -5.49814        -2.22248        2.336986
H                           -4.30902        -3.19749        3.243453
H                           -4.40103        -1.43406        3.501549
H                           4.122054        -3.55023        1.132593
H                           3.274752        -4.98683        0.493002
H                           4.499111         -4.1524        -0.50404
            75
Cu-iPr-ditriazole-mer
Cu                          -0.00751        -0.00019        0.000191
N                            -0.2014         0.87464        -2.26574
N                           1.393746        -1.05837        -1.09681
N                           -1.53965        1.418228        0.127726
N                           1.393548        1.057369        1.097903
N                            -1.5404        -1.41775        -0.12823
N                           -0.20373        -0.87407         2.26562
C                           -1.58794        1.342531        -2.37379
C                           0.825301        1.926839        -2.51818
C                           0.063516        -0.34702        -3.04208
C                           0.957462        2.317815        -3.99473
C                           0.575972        3.176927        -1.67816
H                            1.77206        1.489394        -2.19058
H                           0.225806        -0.16517        -4.10648
C                            1.25274        -1.03496        -2.44398
H                           -0.80166         -1.0021        -2.94519
H                           -1.71433        2.128382        -3.12337
H                           -2.21253        0.502518        -2.68201
C                            -2.0785        1.841447        -1.04207
C                           -1.59041        -1.34156        2.373194
C                           0.822494        -1.92685        2.517259
C                           0.061696         0.34712        3.042476
H                           -1.71724        -2.12749         3.12262
H                           -2.21491        -0.50143        2.681287
C                           -2.08044        -1.84035        1.041237
H                           0.223529        0.164935        4.106892
C                           1.251636        1.034292        2.444968
H                           -0.80302        1.002804         2.94546
C                           0.955363        -2.31832        3.993615
C                           0.571647        -3.17647        1.677031
H                           1.769345        -1.48995        2.189181
N                           2.482964        -1.68298        -0.75848
N                           3.052898         -2.0769        -1.87622
C                           2.338565        -1.70095         -2.9614
C                           4.304726        -2.82452          -1.845
H                           2.652128        -1.92444        -3.96723
N                           -2.13322        1.990455        1.136146
N                           -3.05705        2.780867        0.636082
C                           -3.07241        2.734558        -0.71317
C                           -3.91282        3.570066        1.514529
H                           -3.75393        3.322618        -1.30465
C                            2.33748        1.699771        2.963011
N                           3.052656        2.075289        1.878232
N                           2.483246        1.681499         0.76019
H                           2.650539        1.923154        3.969022
C                           4.305059        2.821998        1.847728
C                           -3.07511        -2.73239        0.711774
N                           -3.05917        -2.77852        -0.63749
N                           -2.13409        -1.98921        -1.13701
H                           -3.75772        -3.31958        1.302846
C                            -3.9131        -3.56928        -1.51632
H                           1.645996        -3.16065        4.074342
H                           1.352801        -1.51001        4.608718
H                           -0.00558         -2.6334        4.409522
H                           1.434519        -3.83808        1.777835
H                           -0.30817        -3.72307        2.027268
H                            0.44589        -2.94322        0.620408
H                            1.64813        3.160042        -4.07612
H                           1.354504        1.509253        -4.60975
H                           -0.00366        2.632839        -4.41026
H                           1.439353        3.837735        -1.77985
H                           -0.30359         3.72419        -2.02798
H                           0.450848        2.944228        -0.62135
H                           4.624581        2.877431        0.811083
H                           4.136036        3.820111        2.245769
H                            5.04629         2.29641          2.4451
H                           -3.58284        -3.39313        -2.53603
H                           -3.80845        -4.62123        -1.26112
H                           -4.94573        -3.25069        -1.39246
H                           -3.82709        4.619781        1.243817
H                           -4.94194        3.234359        1.407464
H                            -3.5678        3.412978        2.532463
H                           4.134645        -3.82345        -2.24053
H                           5.045807        -2.30088        -2.44426
H                           4.625091        -2.87773         -0.8085
            75
Cu-iPr-ditriazole-trans-fac
Cu                          0.055213        -0.00062        -0.00179
N                            -0.4676        -2.46707        0.713473
N                           1.502672        -1.17553        -0.86838
N                           -1.43942        0.760439        1.221115
N                           -1.43906        -0.76034        -1.22523
N                           1.503755        1.171452        0.867104
N                           -0.46439        2.471473        -0.71167
C                           -0.17005         -2.7581        2.137088
C                            -1.9033        -2.55168        0.427787
C                           0.307368        -3.28042        -0.23777
H                           -0.33944        -3.56483        -1.07101
C                            1.47805        -2.52627         -0.7949
H                           0.662198        -4.21183        0.208554
H                           -2.26371         -3.5822        0.339901
H                           -2.43946        -2.07816        1.253115
C                           -2.18921        -1.82277        -0.84962
C                           -0.60654        -4.15104        2.599868
C                           1.308456        -2.52905        2.424941
H                           -0.74365        -2.01836        2.697201
C                           -0.16443        2.768497         -2.1335
C                            -1.9003        2.556404        -0.42788
C                           0.310324        3.279836        0.244038
C                           -0.59747        4.164884        -2.59023
C                           1.314231        2.537949        -2.42001
H                           -0.73887        2.032384        -2.69788
H                           -2.26018        3.586993        -0.33752
H                           -2.43572        2.085337        -1.25507
C                           -2.18808        1.824601        0.847215
H                           -0.33647        3.560903        1.078138
C                           1.480247        2.522491        0.797915
H                           0.666194        4.212923        -0.19761
N                           2.611284        0.758841        1.418093
N                           3.309158        1.831138        1.711253
C                           2.663241        2.960461        1.350222
C                           4.594322        1.710964        2.390059
H                           3.081992        3.941132        1.501715
N                           -1.84448        0.296864        2.369073
N                           -2.85243        1.050866        2.747771
C                           -3.11372        2.021928        1.846983
C                           -3.56197           0.761         3.98823
H                           -3.89729        2.747212        1.988488
N                           2.610458        -0.76529        -1.42107
N                           3.307424        -1.83899        -1.71122
C                           2.660668        -2.96679        -1.34615
C                           4.592595        -1.72188        -2.39108
H                           3.078724        -3.94822        -1.49443
N                           -1.84281        -0.29834        -2.37422
N                           -2.85103        -1.05217        -2.75237
C                           -3.11416        -2.02104        -1.84979
C                            -3.5591        -0.76441        -3.99416
H                           -3.89847         -2.7456        -1.99047
H                           1.483608        -2.60618        3.500321
H                           1.935005        -3.27805        1.932761
H                           1.622651        -1.53776        2.093712
H                            -0.4055        -4.24797        3.669808
H                           -1.67517        -4.31578        2.445635
H                           -0.05489        -4.94356        2.087835
H                           1.491252         2.61985        -3.49473
H                           1.941399         3.28366        -1.92328
H                           1.626136        1.544313        -2.09268
H                            -0.3941        4.266785        -3.65907
H                           -1.66606         4.33116        -2.43756
H                           -0.04537        4.953839        -2.07304
H                           -3.91869        -1.70228        -4.40861
H                           -4.39412        -0.09765        -3.78692
H                           -2.85772        -0.29331        -4.67743
H                           5.190993        -2.59258        -2.13764
H                           4.428518        -1.67651        -3.46609
H                           5.079451        -0.81481         -2.0428
H                           5.194008        2.580945        2.137496
H                           4.430919        1.664478        3.464887
H                           5.079022        0.803464        2.040257
H                           -3.92091        1.698349        4.404507
H                           -4.39745        0.095681        3.778663
H                            -2.8618        0.287389        4.671053
            77
Cu-Ph-ditriazole-cis-fac
Cu                          0.088672        0.426355        -0.05577
N                           -0.78048        1.680781        1.308787
N                           -1.22924        -1.09441        1.779406
N                           1.412971        -0.18513        1.355253
N                           -1.48588        0.523561        -1.32069
N                           0.716037        -1.01367        -1.70616
N                           1.487685        1.664443        -1.22592
N                           -0.83779        2.975271         1.17209
N                           -1.49109        3.433678        2.215977
C                           -1.70669        4.866454        2.384761
C                           -1.86993        2.436855        3.043813
H                           -2.42323        2.616012        3.950425
C                           -1.39834        1.289241        2.445329
C                           -1.47674        -0.14858        2.878675
H                           -0.72816        -0.32084        3.654413
H                           -2.45371        -0.33403        3.330274
C                            -2.3878          -1.624        1.161726
C                           -0.11654        -2.01116        2.037188
H                           -0.00092        -2.66826        1.176061
H                           -0.27809        -2.63035        2.925696
C                           1.151908        -1.22805        2.178183
C                           2.238209        -1.34492        3.013764
H                           2.473783        -2.01874        3.820335
N                           3.072244        -0.35579        2.623384
C                           4.373466        -0.00917        3.184489
N                           2.568424        0.342934         1.63132
N                           -2.48008         1.34779        -1.46305
N                           -3.25468        0.834142        -2.39298
C                           -4.48295        1.513827        -2.79001
C                           -2.76795        -0.33482        -2.86824
H                           -3.26673        -0.90097        -3.63682
C                           -1.60956        -0.53242        -2.15482
C                           -0.58637        -1.61937        -2.07743
H                           -0.88567        -2.29911        -1.28137
H                            -0.5199        -2.17627        -3.01512
C                           1.701379        -1.97695        -1.25757
C                           1.234759        -0.19296        -2.84764
H                           0.389665        0.049153        -3.49271
H                           1.941938        -0.78214        -3.43276
C                            1.86787        1.082665        -2.38462
C                           2.833682        1.888032         -2.9443
H                           3.416563        1.821256         -3.8475
N                            2.96069        2.909328        -2.06993
C                             3.8407        4.067383        -2.16923
N                           2.152244        2.767695        -1.03859
H                           3.763525        4.616088        -1.23485
H                           4.861433        3.725119        -2.32301
H                           3.521862        4.691499        -3.00156
H                           -4.46587        1.674712        -3.86548
H                           -5.33666        0.898978        -2.51173
H                           -4.51324        2.464784        -2.26509
H                           -2.75612        5.039117        2.610098
H                           -1.07935          5.2298        3.196195
H                           -1.43498        5.349946        1.450739
H                           4.795004        0.777351        2.564897
H                            4.24128        0.342196        4.205512
H                           5.010767        -0.89004        3.165692
C                           -2.50431        -2.97053        0.786267
C                           -3.64938        -3.42289        0.127421
C                           -4.70377         -2.5595        -0.15499
C                           -4.60171          -1.224        0.239763
C                           -3.46269         -0.7599        0.887564
H                            -1.7235        -3.68453        1.007696
H                           -3.71196        -4.46794        -0.15206
H                           -5.58967        -2.91825        -0.66378
H                           -5.41012         -0.5315        0.036109
H                           -3.40164        0.285678        1.160693
C                           1.434672        -3.34549        -1.17289
C                           2.415103        -4.22176         -0.6996
C                           3.668577        -3.75335        -0.32199
C                           3.943068        -2.38908        -0.43224
C                           2.972264         -1.5101        -0.89724
H                           0.482875        -3.75765        -1.47469
H                           2.186131        -5.27856        -0.63843
H                           4.423529        -4.43726        0.044939
H                           4.914466        -2.00123        -0.14937
H                           3.202269        -0.45558        -0.95517
            77
Cu-Ph-ditriazole-mer
C                            -3.6927         -0.1756        1.050262
C                           -2.54468        -0.50756        1.789205
C                           -2.43855        -1.81731        2.286296
C                           -3.43259        -2.75947        2.030556
C                           -4.55958        -2.42827          1.2829
C                           -4.68029        -1.12632        0.802915
N                           -1.51049        0.448781        2.005962
C                           -0.59032        0.146319        3.112475
C                           0.436606        -0.87028        2.697673
N                           0.764463         -1.0593        1.398277
N                           1.666232        -1.99172        1.280955
N                           1.929574        -2.41276        2.496361
C                           1.196381        -1.75837        3.423669
Cu                          0.000234         0.20431        -0.00032
N                           -1.31147        1.709312        -0.50948
C                           -1.99618         2.32244        0.483663
C                           -2.70275        3.346299        -0.10569
N                            -2.3819        3.270443        -1.41501
N                            -1.5473        2.283948        -1.65389
C                           -1.91995        1.858741        1.912916
C                           2.897994        -3.48153        2.714034
C                           -2.85327        4.120981        -2.50258
N                           -0.76487        -1.05996        -1.39776
C                           -0.43684        -0.87168        -2.69721
C                           -1.19652        -1.76017         -3.4228
N                           -1.92987        -2.41399        -2.49522
N                           -1.66662        -1.99234           -1.28
C                           0.589971        0.144896        -3.11236
N                           1.510065        0.447776        -2.00585
C                           2.544289        -0.50856        -1.78883
C                           2.438114        -1.81845        -2.28552
C                           3.432166        -2.76054        -2.02954
C                           4.559215        -2.42911        -1.28207
C                           4.679967        -1.12701        -0.80249
C                           3.692343        -0.17639        -1.05004
C                           -2.89599          -3.485        -2.71213
N                           1.311643        1.709362        0.508748
C                           1.996186        2.322183         -0.4847
C                           2.702808         3.34625        0.104203
N                           2.382192         3.27077        1.413611
N                           1.547627        2.284352        1.652934
C                           1.919812        1.857762         -1.9137
C                           2.853307        4.122031        2.500725
H                           1.126423        -0.21417        -3.99531
H                           0.075262        1.064281         -3.3843
H                           2.884035        2.026216         -2.4018
H                           1.176424        2.459915         -2.4338
H                           -2.88418        2.027689        2.400851
H                            -1.1765        2.461064        2.432725
H                           -1.12669        -0.21253        3.995571
H                           -0.07568        1.065828        3.384134
H                           -1.26517        -1.97808         -4.4754
H                           3.386964        4.082379        -0.28342
H                           1.265094        -1.97575        4.476373
H                           -3.38696        4.082551         0.28161
H                           3.359414        -3.70176        1.755435
H                           3.645936        -3.13976        3.425357
H                           2.382125        -4.35895         3.09781
H                           -2.40742        3.750045        -3.42091
H                           -3.93764        4.060038        -2.55622
H                           -2.53953        5.145274        -2.31493
H                           3.938042        4.065115        2.551216
H                           2.535189        5.145342        2.315033
H                           2.411483        3.748468        3.419935
H                           -3.63265        -3.15244        -3.43931
H                            -2.3755        -4.36836        -3.07565
H                            -3.3721         -3.6913        -1.75759
H                           1.586594        -2.12738        -2.87273
H                           3.315844        -3.76172         -2.4269
H                           5.329432        -3.16449        -1.08609
H                           5.551856        -0.83572        -0.22897
H                           3.835632        0.818813        -0.65623
H                           -1.58705        -2.12607        2.873631
H                           -3.31629        -3.76054        2.428213
H                           -5.32978        -3.16372        1.087088
H                           -5.55214         -0.8352        0.229249
H                           -3.83596        0.819481         0.65614
            77
Cu-Ph-ditriazole-trans-fac
Cu                          0.037855        -0.00529        -0.02008
N                           -1.96063        -0.47822        1.685532
N                           0.139657        1.445563        1.425363
N                           -0.64031         -1.4909        -1.29341
N                           0.614697        -1.45916        1.317071
N                           -0.09539        1.413123        -1.48234
N                           1.915687        -0.57641        -1.66445
C                           -3.21636        -0.12633         1.10738
C                           -1.74595        -1.90794        1.925302
C                           -1.60066        0.346116        2.858016
H                           -1.11938        -0.29776        3.596979
C                           -0.66108        1.464485        2.515936
H                            -2.4957        0.759659        3.327287
H                           -2.26642        -2.27262        2.817137
H                           -2.11963        -2.45815        1.061668
C                           -0.27614         -2.1577        2.059321
C                           3.181703        -0.22068        -1.09492
C                           1.703797        -2.01304        -1.88095
C                           1.593904        0.213197        -2.87656
H                            2.21318        -2.38828        -2.77407
H                           2.092652         -2.5481        -1.01401
C                           0.230353        -2.25531        -1.99329
H                           1.078986        -0.43922        -3.58442
C                           0.703107        1.380729        -2.57368
H                            2.50614        0.562527         -3.3642
N                           -0.79445        2.512357        -1.45455
N                           -0.46208        3.195184        -2.52494
C                           0.467658        2.549674        -3.26195
C                           -1.11254        4.467736        -2.81598
H                           0.872326        2.958642        -4.17216
N                           -1.86615        -1.85664        -1.53318
N                           -1.80188        -2.85802        -2.38287
C                           -0.52526        -3.15199        -2.71287
C                           -3.02056        -3.52393        -2.82802
H                           -0.27131        -3.93707        -3.40465
N                           0.866396        2.526579        1.371535
N                           0.550324        3.246893        2.421626
C                            -0.3965        2.645496        3.172699
C                           1.227172        4.513174        2.677943
H                           -0.79384        3.089376        4.069791
N                           1.831932        -1.83206        1.590467
N                           1.741612        -2.77257        2.504085
C                           0.457419        -3.01874        2.842335
C                           2.943544        -3.43222         3.00221
H                           0.182445        -3.75007        3.583427
H                           2.848112        -3.56284        4.076875
H                           3.053726        -4.39711        2.511462
H                           3.789648        -2.79112        2.771233
H                           0.502752        5.215198        3.081951
H                           2.035339        4.352016        3.388552
H                           1.620178        4.875706        1.732299
H                            -0.4027        5.102074        -3.33959
H                           -1.99016        4.289998         -3.4344
H                           -1.39939        4.920742        -1.87104
H                           -2.96268        -3.67796        -3.90229
H                           -3.11704        -4.47766         -2.3133
H                           -3.85649        -2.87503        -2.58214
C                           -4.29063        -1.01869        1.031054
C                           -5.48979        -0.62035         0.43695
C                           -5.64084        0.668282        -0.06891
C                           -4.57401        1.564202        0.023443
C                           -3.37117        1.171109        0.601428
H                           -4.20959        -2.02036        1.431372
H                           -6.31041        -1.32575        0.381828
H                           -6.57385        0.971871        -0.52723
H                           -4.67115        2.569936        -0.36808
H                           -2.54013        1.864351        0.640086
C                           4.288787        -1.07251        -1.12778
C                           5.495015        -0.67008        -0.55067
C                           5.614255        0.583102        0.045504
C                           4.510536        1.437727        0.065716
C                           3.301334        1.037729        -0.49514
H                           4.225872        -2.04388        -1.60044
H                           6.344573        -1.34187        -0.57793
H                           6.552813        0.890692        0.489773
H                           4.584166        2.413191        0.531801
H                           2.440734         1.69268        -0.44816
            81
Cu-BzS-ditriazole-cis-fac
Cu                          -0.01219        0.741641        0.215582
N                           1.085692        2.198838        -0.98994
N                           1.129453        -0.23237        -2.59739
N                           -1.47943        0.309356         -1.2531
N                           1.494794        -0.25221        1.333458
N                           -1.09537        -1.25287        2.265966
N                           -1.11397        1.646073        1.817824
N                           1.491401         3.29198        -0.41179
N                            2.16666        3.990469        -1.30652
C                           2.709794        5.299908        -0.96706
C                           2.215972        3.351377        -2.49047
H                            2.73094        3.749643        -3.34884
C                           1.507742        2.189686        -2.27792
C                           1.222915        1.081721        -3.25029
H                           0.272285        1.244662        -3.75482
H                           2.001013        1.045051        -4.01671
C                           2.146581        -0.74434        -1.93515
C                           -0.09086        -1.02752        -2.84374
H                           -0.00432        -1.95063        -2.27929
H                           -0.11374         -1.2619        -3.90923
C                           -1.32065        -0.27175        -2.46699
C                           -2.47327        -0.04972        -3.18538
H                           -2.78276        -0.32648        -4.17954
N                           -3.25696        0.653207        -2.34437
C                           -4.57977        1.208888        -2.60133
N                           -2.64893        0.873868         -1.1922
N                           2.683378        0.270304        1.438596
N                           3.319148        -0.38291        2.394201
C                           4.668527         0.00547        2.783174
C                           2.536399         -1.3354        2.940264
H                           2.869133        -1.97285        3.742597
C                           1.352433          -1.246        2.243322
C                           0.107872        -2.07055        2.354503
H                           0.100191        -2.81013        1.553863
H                           0.121984        -2.61945        3.299223
C                           -2.12874         -1.5796        1.454845
C                           -1.35575        -0.33261        3.369137
H                           -0.46608        -0.34314               4
H                           -2.19609         -0.6894        3.969116
C                           -1.64007        1.074528        2.926655
C                           -2.42297        2.026234        3.542295
H                           -3.02937        2.012876        4.432501
N                           -2.31234        3.114814        2.754638
C                           -2.90877        4.429508        2.948022
N                            -1.5285        2.879338        1.720377
H                           -2.83081        4.966862        2.006859
H                           -3.95278        4.305626        3.225103
H                           -2.37182        4.961484        3.731175
H                           4.627416        0.588305        3.701732
H                           5.263637        -0.89217        2.932867
H                           5.084221        0.603806        1.976829
H                           3.645474        5.435532        -1.50263
H                           1.997119        6.072308        -1.24977
H                           2.883037        5.320303        0.105347
H                           -5.01988        1.468164        -1.64255
H                           -4.48406        2.095894        -3.22504
H                           -5.18463        0.457875        -3.10294
N                           2.080168        -1.94059         -1.3152
C                           3.240121        -2.23131        -0.73449
C                           4.289885        -1.25864        -0.89427
S                           3.700188        0.086763        -1.82489
C                           5.537997        -1.44823        -0.34192
C                           3.483648        -3.41579        0.021523
N                           -3.30499        -1.03028        1.535725
C                           -4.13458        -1.48968        0.526431
C                           -3.56656         -2.4379        -0.34655
S                           -1.92359        -2.77158        0.152441
C                           -4.27803        -2.98623        -1.41015
C                           -5.45679        -1.08241        0.321463
C                           5.745108        -2.62365        0.391768
C                           4.726375        -3.59455        0.571261
H                            6.33238        -0.72292        -0.45683
H                           6.715628        -2.79394        0.838356
H                           4.943787        -4.48227        1.149756
H                           2.685436        -4.13695        0.139208
C                            -5.5925        -2.56527        -1.60236
C                           -6.17353        -1.62387         -0.7408
H                           -3.82553        -3.71596        -2.07059
H                           -6.16827        -2.97287        -2.42393
H                           -7.19684        -1.30968        -0.90694
H                           -5.90146        -0.35122        0.985733
            81
Cu-BzS-ditriazole-mer
C                           3.106233        -0.15995        -1.51667
N                           2.342397        0.771724        -2.13972
C                           1.469398        0.301907        -3.21524
C                           0.340646         -0.5564        -2.72615
N                           -0.32115        -0.33232        -1.56948
N                           -1.26178        -1.22521        -1.41775
N                            -1.2172        -2.02139        -2.46851
C                           -0.23814        -1.65635        -3.31998
Cu                          -0.03771        1.093039        -0.02461
N                           1.546377        2.499504        0.091275
C                           2.563479        2.802753        -0.74668
C                           3.343213        3.748672        -0.11688
N                           2.733832        3.950489        1.067622
N                            1.65725         3.19624        1.187294
C                           2.727624        2.180821        -2.10323
C                           -2.17954        -3.10464        -2.61476
C                           3.100966        4.883449        2.124938
N                           0.296105        -0.20603        1.652499
C                           -0.33157         -0.4902        2.815746
C                           0.351181        -1.52557        3.413607
N                           1.356551        -1.79578        2.558202
N                           1.315974        -1.00603        1.503391
C                           -1.54078        0.241536        3.309299
N                           -2.41958        0.692119        2.207563
C                           -3.07292        -0.21701         1.51208
C                           2.427422        -2.77399        2.704609
N                           -1.76857        2.338381        -0.22069
C                           -2.72235        2.639606        0.690749
C                             -3.651        3.445159        0.069267
N                           -3.18906        3.569204        -1.18848
N                           -2.06046        2.899246        -1.35571
C                           -2.66458        2.145774          2.0965
C                           -3.75124        4.353152        -2.28168
H                           -2.11253        -0.40174        3.975804
H                           -1.25388        1.136112        3.856502
H                           -3.59562        2.378931        2.617687
H                           -1.84466        2.628624        2.621928
H                           3.763457        2.311452         -2.4302
H                           2.093852        2.704607        -2.81647
H                           2.041971         -0.2628        -3.95496
H                           1.063085        1.185121        -3.70528
H                           0.202208         -2.0706         4.33071
H                           -4.56478        3.906272        0.405545
H                           -0.03079        -2.19187        -4.23136
H                           4.247815        4.260381        -0.40056
H                           -2.36046        -3.53501        -1.63327
H                           -3.10468        -2.71576        -3.03648
H                           -1.75138        -3.85187        -3.27764
H                           2.846745        4.430978        3.079808
H                           4.171237        5.061115        2.066525
H                           2.556913        5.816678        1.991109
H                           -4.82589         4.41793        -2.13597
H                           -3.30873        5.347437         -2.2788
H                           -3.52657        3.841096        -3.21341
H                           3.268002        -2.31646        3.223287
H                           2.046394        -3.61685         3.27523
H                           2.726141        -3.09528        1.709996
S                           4.303825        0.320984        -0.29657
C                           4.689621         -1.3706        -0.07954
C                           3.886917        -2.14718        -0.93757
N                           3.011208        -1.43892        -1.74185
C                           4.025953        -3.53997        -0.92794
C                           5.623835        -1.94477        0.779466
C                           4.954241        -4.11954        -0.06997
C                           5.747521        -3.33202        0.777821
H                            3.41239        -4.14479        -1.58467
H                           5.067394        -5.19672        -0.05681
H                           6.465082        -3.80397        1.437365
H                           6.235698        -1.33329        1.431153
S                            -4.2267        0.155725        0.224149
C                           -4.49735        -1.55379        0.051063
C                           -3.67345        -2.27271        0.986479
N                           -2.90216        -1.52947        1.772786
C                           -3.73297        -3.69723         1.03377
C                           -5.35069         -2.2103         -0.8097
C                           -4.58544        -4.34154         0.17649
C                           -5.38607         -3.6085        -0.73829
H                           -3.10925        -4.22596        1.742153
H                           -4.65672        -5.42074        0.187243
H                           -6.04813         -4.1467        -1.40327
H                           -5.97424        -1.67786        -1.51527
            81
Cu-BzS-ditriazole-trans-fac
Cu                          0.223228        0.607355        0.036042
N                           1.934063        0.313757        2.731245
N                           -0.44242        -0.74132        1.476884
N                           0.689612        2.031662        -1.38122
N                           0.069613         2.13691        1.372282
N                            0.37919        -0.90139        -1.33296
N                           -1.68304        0.802041         -2.3575
C                           2.727488        -0.36365        1.862438
C                           2.055556        1.759014        2.866984
C                           0.971011        -0.38183        3.561729
H                           0.545091        0.351782        4.246729
C                           -0.13122        -1.03003        2.765444
H                           1.458174        -1.14075        4.181668
H                           2.266335        2.004354        3.909458
H                           2.900906        2.080616        2.262165
C                            0.81642        2.488889        2.444432
C                           -2.74594        0.227575        -1.73168
C                            -1.5405        2.247524        -2.47876
C                           -0.94054        -0.02548        -3.29954
H                           -1.88637        2.592518        -3.45635
H                           -2.15284        2.734465        -1.71969
C                            -0.1101         2.63977        -2.28729
H                           -0.29099        0.634983        -3.87408
C                           -0.11498        -1.05623         -2.5868
H                           -1.61434        -0.52553        -3.99697
N                           1.057214          -1.959        -0.97919
N                            1.01142         -2.7953        -1.98713
C                           0.294685        -2.29659        -3.01629
C                            1.70953        -4.07434        -1.91956
H                           0.128266        -2.84358        -3.92905
N                           1.881989        2.556471        -1.40383
N                           1.867017        3.494833         -2.3226
C                           0.658204        3.594686        -2.91253
C                            3.05662        4.301994        -2.57063
H                           0.449636         4.30039        -3.69878
N                           -1.44696        -1.47717        1.081328
N                           -1.78917         -2.2358        2.093481
C                           -1.00706        -2.01304        3.168269
C                           -2.90787        -3.16453        1.971828
H                           -1.12338         -2.5496        4.094812
N                           -0.91873        2.970934         1.20765
N                           -0.82626        3.860985        2.168394
C                           0.227731        3.615871        2.973743
C                           -1.77661        4.965295        2.243985
H                           0.467951        4.234079        3.822416
H                           -2.00903        5.149566        3.289337
H                           -1.33419         5.85069        1.792037
H                           -2.67105        4.669124         1.70303
H                           -2.92263        -3.78222        2.865271
H                           -3.83287        -2.59779        1.888461
H                           -2.75627        -3.77975         1.08862
H                           1.119822        -4.81417        -2.45427
H                           2.692619        -3.97241        -2.37479
H                           1.801515        -4.34918        -0.87238
H                           3.060065        4.589828        -3.61818
H                           3.030792        5.184783        -1.93492
H                            3.92728        3.693899        -2.34136
N                             3.3788        0.185995        0.880773
C                           4.125236        -0.75879        0.196712
C                           4.021546        -2.07936        0.675635
S                           2.951159        -2.11154         2.05724
C                           4.695035        -3.13824        0.072879
C                           4.925947        -0.49656        -0.91987
C                           5.490872        -2.85929          -1.036
C                           5.601302         -1.5502        -1.52684
H                           4.603684        -4.14901        0.450872
H                           6.027042        -3.66444        -1.52264
H                           6.223648        -1.35581        -2.39174
H                           5.008008        0.516663        -1.29485
S                           -3.62327        1.092578        -0.45714
C                           -4.61291        -0.33396        -0.24031
C                           -4.18867        -1.33654        -1.13332
N                           -3.13305        -0.99044        -1.96225
C                           -4.85282         -2.5672        -1.14615
C                           -5.68198        -0.52524        0.631573
C                           -6.33141        -1.75764        0.606541
C                           -5.91877        -2.76684        -0.27544
H                           -6.00173         0.25778         1.30803
H                           -7.16428        -1.93404        1.275707
H                           -6.43939         -3.7166         -0.2796
H                           -4.53136        -3.34312         -1.8303
            83
Cu-N-Ph-coordinated
Cu                                 0               0               0
C                           1.634681        2.359866        -0.53173
C                           2.049418        3.694612        -0.48376
H                           2.713019        4.074251        -1.24884
C                           1.625974        4.487104        0.571095
H                           1.942017        5.520561        0.633274
C                           0.822831        3.929402        1.568255
H                           0.492896         4.50717        2.420424
C                           0.446943         2.60478        1.441616
H                           -0.18428        2.125013        2.178562
N                           0.818847        1.847374         0.39567
C                           2.590021        0.237281        -1.32212
C                            3.78445        -0.16842        -1.92566
H                           4.310592        0.515052        -2.57827
C                           4.282249        -1.42905        -1.63703
H                           5.209657          -1.761        -2.08593
C                           3.597754        -2.24691        -0.73532
H                           3.967575        -3.22597        -0.46427
C                           2.417126        -1.77655        -0.19069
H                           1.838079         -2.3708        0.504421
N                           1.908394        -0.57327        -0.50592
N                           2.100576        1.534251        -1.57445
C                           1.696758        1.853802         -2.9421
H                           2.420609        1.430483        -3.63717
H                           1.708893        2.934468        -3.07626
C                           0.320528         1.30625        -3.22494
C                           -0.42887        1.314845        -4.37862
H                            -0.2411        1.685841        -5.37195
N                           -0.40817        0.667324        -2.27309
N                           -1.54797        0.291235        -2.76991
N                           -1.57171        0.673149         -4.0382
C                            -2.7021        0.381967        -4.86019
C                           -3.08399        1.293966        -5.84002
H                           -2.54306        2.223211        -5.96656
C                           -4.18319        0.995727        -6.64217
H                           -4.48911        1.697881         -7.4072
C                            -4.8926         -0.1897        -6.45224
H                           -5.74948        -0.41358        -7.07509
C                            -4.4978        -1.08731           -5.46
H                           -5.04256        -2.01134        -5.31332
C                           -3.39269         -0.8107        -4.65946
H                           -3.06459        -1.50825        -3.90003
C                           -1.63468        -2.35987        0.531727
C                           -2.04942        -3.69461        0.483761
H                           -2.71302        -4.07425        1.248844
C                           -1.62597         -4.4871         -0.5711
H                           -1.94202        -5.52056        -0.63327
C                           -0.82283         -3.9294        -1.56826
H                            -0.4929        -4.50717        -2.42042
C                           -0.44694        -2.60478        -1.44162
H                           0.184277        -2.12501        -2.17856
N                           -0.81885        -1.84737        -0.39567
C                           -2.59002        -0.23728        1.322119
C                           -3.78445        0.168419        1.925658
H                           -4.31059        -0.51505        2.578266
C                           -4.28225        1.429049        1.637027
H                           -5.20966           1.761        2.085933
C                           -3.59775         2.24691        0.735318
H                           -3.96758        3.225966        0.464266
C                           -2.41713        1.776551        0.190688
H                           -1.83808        2.370797        -0.50442
N                           -1.90839        0.573272        0.505915
N                           -2.10058        -1.53425        1.574445
C                           -1.69676         -1.8538        2.942099
H                           -2.42061        -1.43048        3.637165
H                           -1.70889        -2.93447        3.076257
C                           -0.32053        -1.30625        3.224942
C                           0.428868        -1.31485        4.378617
H                           0.241103        -1.68584        5.371953
N                           0.408171        -0.66732        2.273087
N                           1.547971        -0.29124        2.769909
N                           1.571706        -0.67315        4.038196
C                           2.702096        -0.38197        4.860193
C                           3.083993        -1.29397        5.840016
H                           2.543064        -2.22321        5.966558
C                           4.183187        -0.99573        6.642169
H                           4.489114        -1.69788        7.407198
C                           4.892595        0.189696        6.452242
H                            5.74948         0.41358        7.075088
C                           4.497797        1.087312            5.46
H                           5.042559        2.011339        5.313323
C                           3.392687          0.8107        4.659464
H                           3.064588        1.508249        3.900027
            89
Cu-N-Ph-non-coordinated
Cu                          0.000089        0.000047        0.000062
O                           -1.57305         0.00577        1.699858
H                           -1.49846        -0.79237        2.244987
H                           -2.52408        0.094388        1.463019
C                           -1.10535        2.745707        -0.11827
C                           -1.12853        4.138231        0.040462
H                           -2.05375        4.688502        -0.04649
C                           0.065582        4.804485        0.263555
H                           0.064456         5.88078        0.379122
C                            1.26248        4.087995        0.300927
H                           2.215455        4.575779        0.450052
C                           1.198862        2.716804        0.144873
H                           2.092379        2.105864        0.174509
N                           0.040071        2.057157         -0.0282
C                           -2.31124         1.13683        -1.47809
C                           -3.29836        1.238296        -2.46641
H                           -4.04742        2.014755        -2.41997
C                           -3.27417        0.347673        -3.52764
H                            -4.0256        0.417532        -4.30387
C                           -2.26268        -0.61019        -3.60216
H                           -2.19974        -1.31023        -4.42345
C                           -1.32676        -0.64494        -2.58616
H                           -0.51581        -1.36013        -2.59166
N                           -1.36806        0.188117        -1.53122
N                           -2.28325        2.029085        -0.38902
C                           -3.55197          2.6405        0.026391
H                             -3.352        3.173935        0.955025
H                           -3.93614        3.362622        -0.69821
C                           -4.57954        1.583782        0.288557
C                           -5.91912        1.552077        -0.01369
H                           -6.56939        2.234363        -0.53475
N                           -4.27624        0.427846        0.931075
N                           -5.34108        -0.30327        1.043014
N                           -6.34212        0.364223        0.479893
C                           -7.65727        -0.18932        0.442932
O                           1.573263        -0.00557        -1.69959
H                           1.498661         0.79254        -2.24476
H                           2.524372        -0.09437        -1.46298
C                           1.105275        -2.74568        0.118285
C                           1.128345        -4.13819        -0.04056
H                           2.053541        -4.68853        0.046183
C                           -0.06587        -4.80431        -0.26354
H                           -0.06486        -5.88059        -0.37919
C                           -1.26271        -4.08772        -0.30071
H                           -2.21573        -4.57545        -0.44971
C                           -1.19896        -2.71653        -0.14468
H                            -2.0924        -2.10549        -0.17428
N                           -0.04006        -2.05701        0.028266
C                           2.311289        -1.13689        1.478121
C                           3.298415        -1.23843        2.466432
H                           4.047379        -2.01498        2.420068
C                           3.274383        -0.34775        3.527621
H                           4.025827        -0.41771        4.303819
C                           2.263036        0.610261         3.60213
H                           2.200219        1.310362         4.42337
C                           1.327049        0.645027        2.586186
H                           0.516148        1.360266        2.591717
N                           1.368177        -0.18811        1.531312
N                           2.283224        -2.02917        0.389047
C                           3.551913        -2.64061        -0.02644
H                           3.351836        -3.17408        -0.95503
H                           3.936149        -3.36271        0.698136
C                           4.579466        -1.58391        -0.28876
C                           5.918983         -1.5521        0.013733
H                            6.56912         -2.2342        0.535216
N                           4.276268        -0.42815        -0.93163
N                           5.341146        0.302903        -1.04366
N                            6.34208        -0.36439        -0.48015
C                           7.657184        0.189234        -0.44304
C                            7.80959        1.562619        -0.27077
C                           9.096029        2.095041        -0.24252
C                           10.20738        1.261702        -0.37048
C                            10.0336        -0.11208        -0.53587
C                            8.75302        -0.65816        -0.58137
H                           6.940255        2.195585        -0.15247
H                           9.227427        3.161376        -0.10901
H                           11.20508          1.6813        -0.34169
H                           10.89296        -0.76188        -0.64177
H                           8.608535        -1.72024        -0.73476
C                           -7.80979        -1.56255        0.269543
C                           -9.09625        -2.09493        0.241481
C                           -10.2075        -1.26167        0.370723
C                           -10.0336        0.111973        0.537213
C                           -8.75301        0.657984        0.582551
H                           -6.94051        -2.19541        0.150244
H                           -9.22774        -3.16114        0.107105
H                           -11.2052        -1.68121        0.342061
H                           -10.8929        0.761681        0.644129
H                           -8.60842        1.719923        0.736799
            91
Cu-N-Ph-S-coordinated
Cu                          0.006226        0.461838         0.44718
C                           -0.42113        -0.50082          3.1685
C                           -0.62956        -0.44419        4.550228
H                           -0.38812        -1.30314        5.161592
C                           -1.18139        0.704684         5.09451
H                           -1.36038        0.767255        6.160297
C                            -1.5403        1.758921        4.252122
H                            -1.9984        2.660147        4.635106
C                           -1.29113         1.62887        2.898237
H                           -1.53857        2.417708        2.199646
N                           -0.71142         0.53565        2.374901
C                            -0.4776        -2.24284        1.435947
C                           -0.74921          -3.614        1.402788
H                           -0.51588        -4.22413        2.264828
C                           -1.34872        -4.14791        0.273155
H                           -1.57718         -5.2051        0.228844
C                             -1.688        -3.30391        -0.78637
H                            -2.1803        -3.67712        -1.67372
C                           -1.37423         -1.9614        -0.68076
H                           -1.60292        -1.26457        -1.47693
N                            -0.7519        -1.45009        0.394927
N                           0.089949        -1.68408        2.599262
C                            1.44421        -2.09706        2.960848
H                           1.543404         -3.1727         2.82227
H                           1.608578        -1.88846        4.017322
C                           2.460603        -1.36671        2.119515
C                           3.826537         -1.5094        2.035848
H                           4.532821         -2.1647        2.518229
N                           2.104589        -0.36991         1.26625
N                           3.162204        0.101826        0.676868
N                           4.202053        -0.57154        1.137656
C                           5.521666        -0.32037         0.60139
C                           0.439339        1.399825        -2.28282
C                           0.678366        1.340962         -3.6592
H                           0.437909        2.194109         -4.2787
C                           1.256939        0.197387         -4.1871
H                           1.459697        0.133008        -5.24838
C                           1.607591        -0.85024          -3.333
H                           2.083595        -1.74784         -3.7019
C                           1.325443         -0.7193        -1.98563
H                           1.562917        -1.50579        -1.28068
N                           0.723613        0.370136        -1.47873
C                           0.433982        3.161483        -0.56931
C                           0.645653        4.543535        -0.53473
H                           0.384272        5.145199        -1.39468
C                           1.226469        5.100851        0.593269
H                            1.40774        6.167136        0.638078
C                           1.610905        4.271258        1.648729
H                           2.091347        4.664791        2.533554
C                           1.356472        2.916315        1.541978
H                           1.620392        2.226796        2.333472
N                           0.748524        2.380836        0.469957
N                           -0.10623        2.577677        -1.73239
C                           -1.46515        2.944847        -2.12557
H                           -1.61635        4.006408        -1.93438
H                           -1.58767        2.786352        -3.19601
C                           -2.47211        2.126329        -1.35747
C                           -3.84155        2.043558        -1.46926
H                           -4.56052        2.509915        -2.12212
N                           -2.09754        1.298163        -0.34703
N                           -3.14603        0.725596        0.162856
N                           -4.19853        1.171826         -0.4998
C                           -5.51034        0.641863        -0.19699
H                           5.605605        0.743343        0.396957
H                           6.259287         -0.6334         1.33497
S                           5.727114        -1.30219        -0.94033
H                           -5.56543        0.496806        0.877798
H                           -6.26145         1.35225        -0.53216
S                           -5.70648          -0.946        -1.09716
C                           -7.47737        -1.12372        -1.03707
C                           -8.12028         -1.6464        -2.16296
C                           -9.49737          -1.859        -2.13858
C                           -10.2401        -1.52883        -1.00549
C                           -9.59652        -0.99761        0.111766
C                           -8.21554        -0.80741        0.107707
H                           -7.54938        -1.88113        -3.05363
H                           -9.98859        -2.26995        -3.01202
H                           -11.3116        -1.68473        -0.99259
H                            -10.165         -0.7418        0.997533
H                            -7.7263        -0.42265        0.994008
C                           7.492191        -1.11255        -1.12935
C                           8.313415        -2.23965        -1.05467
C                           9.690561        -2.10503        -1.23111
C                           10.24769        -0.84793        -1.46065
C                           9.425102        0.277559        -1.52723
C                           8.045985        0.147394        -1.37595
H                           7.879329        -3.21248        -0.85903
H                           10.32511        -2.98133        -1.18021
H                            11.3181        -0.74462         -1.5898
H                           9.854092        1.255269        -1.70936
H                           7.405106        1.017939        -1.45144
            97
Cu-N-Ph-S-non-coordinated
Cu                                 0               0               0
O                           0.568183        -1.38787        -1.79559
H                           1.144983        -2.13421        -1.57817
H                           -0.18282        -1.77544        -2.30162
C                           -1.40657        -2.46697        0.861224
C                           -1.70904         -3.5741        1.664939
H                           -2.41692        -4.31889        1.332107
C                           -1.12597          -3.666        2.918436
H                           -1.36083        -4.50678        3.558505
C                           -0.27335        -2.65336        3.359346
H                           0.179638        -2.67549        4.340488
C                           -0.01762        -1.60169         2.50033
H                           0.638982        -0.79161        2.788422
N                           -0.54438        -1.52672        1.265658
C                           -2.68722        -1.08821        -0.66292
C                           -4.02661        -1.08641        -1.07388
H                           -4.57271        -2.01335        -1.17061
C                           -4.65057        0.126369        -1.31601
H                           -5.68727        0.144406        -1.62717
C                           -3.94371        1.314612        -1.12782
H                           -4.39839        2.281936        -1.29067
C                           -2.62473        1.226206        -0.72624
H                           -2.02883        2.118668        -0.58331
N                            -1.9984        0.052375        -0.52562
N                           -2.01867        -2.29724        -0.39242
C                           -2.48497        -3.50832        -1.07781
H                           -1.75962        -4.29128        -0.85713
H                           -3.46148        -3.84931        -0.72434
C                           -2.53288         -3.2846        -2.55831
C                           -3.42744        -3.74872        -3.49197
H                           -4.30758        -4.36734        -3.42615
N                           -1.61406        -2.52729        -3.21088
N                            -1.8914        -2.50252        -4.47861
N                           -2.98209        -3.23258        -4.65921
C                           -3.50248        -3.45115        -5.99416
H                           -3.14369        -2.63784        -6.61973
H                           -4.58942        -3.44272        -5.95415
S                           -2.99838        -5.06241        -6.68329
C                           -1.23821        -4.77331        -6.78368
C                           -0.39445        -5.29231        -5.79922
H                           -0.80896        -5.87115        -4.98141
C                           0.978682         -5.0548        -5.87169
H                           1.634229        -5.45709        -5.10873
C                           1.503366        -4.29746        -6.91887
H                           2.569559         -4.1123        -6.97268
C                           0.657305        -3.78131        -7.90193
H                           1.063462        -3.19689        -8.71907
C                           -0.71381        -4.02243        -7.84008
H                           -1.37384        -3.62904        -8.60471
O                           -0.56818        1.387872         1.79559
H                           -1.14498        2.134206        1.578169
H                           0.182818        1.775442        2.301618
C                           1.406571        2.466973        -0.86122
C                           1.709044        3.574101        -1.66494
H                           2.416918        4.318888        -1.33211
C                           1.125972        3.666004        -2.91844
H                           1.360826        4.506781        -3.55851
C                           0.273353        2.653358        -3.35935
H                           -0.17964        2.675487        -4.34049
C                           0.017618        1.601693        -2.50033
H                           -0.63898        0.791612        -2.78842
N                           0.544376        1.526722        -1.26566
C                            2.68722        1.088205        0.662921
C                           4.026611        1.086414         1.07388
H                           4.572711         2.01335        1.170608
C                           4.650574        -0.12637        1.316005
H                           5.687269        -0.14441        1.627167
C                           3.943714        -1.31461        1.127822
H                           4.398385        -2.28194        1.290666
C                           2.624725        -1.22621        0.726242
H                           2.028833        -2.11867        0.583313
N                           1.998401        -0.05238        0.525623
N                            2.01867        2.297237        0.392418
C                           2.484967        3.508323        1.077811
H                           1.759617        4.291275        0.857133
H                           3.461475        3.849312        0.724344
C                           2.532877        3.284599        2.558312
C                           3.427441        3.748716        3.491972
H                           4.307578        4.367339        3.426153
N                           1.614064        2.527292        3.210879
N                           1.891402        2.502517        4.478609
N                            2.98209        3.232581        4.659213
C                           3.502477        3.451145        5.994156
H                           3.143686        2.637838        6.619729
H                           4.589419        3.442722        5.954147
S                           2.998381        5.062408        6.683285
C                            1.23821        4.773306        6.783684
C                           0.394449        5.292311        5.799216
H                           0.808963        5.871149        4.981407
C                           -0.97868        5.054796        5.871692
H                           -1.63423        5.457094        5.108726
C                           -1.50337         4.29746         6.91887
H                           -2.56956        4.112301        6.972679
C                           -0.65731        3.781307        7.901929
H                           -1.06346        3.196886        8.719069
C                           0.713808        4.022426        7.840084
H                           1.373844        3.629041        8.604705
