   37
Substrate-Ar2OH 
 C    -0.010614    -0.226082     0.000054
 C    -1.251516     0.451784    -0.000012
 C    -1.211395     1.849045    -0.000065
 C    -0.008547     2.548134    -0.000050
 C     1.193177     1.851898     0.000006
 C     1.231080     0.451752     0.000050
 H    -2.137137     2.410185    -0.000115
 H    -0.008660     3.634184    -0.000085
 H     2.118032     2.414313     0.000007
 C     2.579565    -0.301291     0.000073
 C     3.777688     0.668006    -0.000176
 H     3.783646     1.307943     0.887904
 H     4.708732     0.091083    -0.000208
 H     3.783445     1.307718    -0.888419
 C     2.728330    -1.162463    -1.280496
 H     3.685606    -1.696059    -1.268049
 H     1.939708    -1.908609    -1.421085
 H     2.706572    -0.518049    -2.165274
 C     2.728549    -1.162030     1.280913
 H     3.685889    -1.695513     1.268548
 H     2.706783    -0.517336     2.165485
 H     1.940063    -1.908264     1.421845
 C    -2.591115    -0.309521    -0.000022
 C    -2.708409    -1.185464     1.268416
 H    -3.672317    -1.708924     1.271796
 H    -1.912504    -1.928867     1.320844
 H    -2.659781    -0.561904     2.168649
 C    -3.793430     0.653130    -0.000104
 H    -3.807321     1.293696    -0.888846
 H    -4.719630     0.068481    -0.000115
 H    -3.807387     1.293766     0.888586
 C    -2.708333    -1.185578    -1.268389
 H    -3.672238    -1.709044    -1.271774
 H    -2.659661    -0.562099    -2.168674
 H    -1.912422    -1.928982    -1.320712
 O    -0.078365    -1.602291     0.000080
 H     0.814471    -1.966019     0.000443
   88
Cu(III)-OOC-C6F5-Catalyst 
Cu     1.436622    -0.324146     0.048676
 N     3.157228    -0.897484    -0.323868
 O     2.096807    -4.240377    -0.460675
 O     4.362738     2.391531    -0.120892
 O    -0.261817     0.216932     0.608198
 N     1.026768    -2.214908    -0.043748
 N     2.263692     1.413501     0.115281
 O    -0.420358     0.321796    -1.608966
 C     3.346082    -2.203565    -0.500483
 C     4.113430     0.027295    -0.382332
 C    -0.535054    -2.867733    -2.433138
 H     0.395772    -2.293864    -2.398535
 C     2.083442    -3.018310    -0.344304
 C    -0.299443    -2.655647     0.111936
 C     3.606290     1.425892    -0.120957
 C    -1.108994    -2.891334    -1.026922
 C     4.625944    -2.667943    -0.780644
 H     4.780413    -3.731249    -0.924605
 C    -2.455844    -3.198684    -0.816628
 H    -3.096864    -3.391827    -1.670437
 C     5.663717    -1.730659    -0.860808
 H     6.672858    -2.066101    -1.079504
 C    -2.183281    -3.014403     1.579940
 H    -2.617307    -3.053433     2.572624
 C     5.417466    -0.366708    -0.657687
 H     6.196367     0.385768    -0.705827
 C    -0.831104    -2.713557     1.426673
 C     1.486332     2.568776     0.296582
 C     1.098079     3.345335    -0.822462
 C    -2.992056    -3.250811     0.467855
 H    -4.045885    -3.477832     0.605318
 C     1.025146     2.866348     1.603489
 C     1.558625     3.009103    -2.229864
 H     1.927728     1.979386    -2.218271
 C    -0.200065    -4.305003    -2.881042
 H    -1.115375    -4.905120    -2.953481
 H     0.476446    -4.791074    -2.173795
 H     0.274163    -4.293703    -3.869935
 C    -1.452989    -2.178388    -3.453891
 H    -1.693875    -1.158968    -3.146878
 H    -2.384614    -2.735813    -3.606639
 H    -0.946353    -2.128922    -4.424535
 C     0.078089    -2.484521     2.621937
 H     0.789849    -1.699129     2.342150
 C     0.294817     4.464270    -0.591103
 H    -0.001811     5.088376    -1.427951
 C     2.721333     3.932321    -2.643313
 H     3.095529     3.652292    -3.635533
 H     3.545249     3.871274    -1.927485
 H     2.384707     4.975025    -2.693308
 C    -0.139733     4.787141     0.692629
 H    -0.768607     5.659813     0.846962
 C    -0.937969     0.391317    -0.490376
 C     1.441599     2.001039     2.779113
 H     1.664437     1.003587     2.387762
 C     0.218596     3.989287     1.779397
 H    -0.140285     4.244253     2.770927
 C    -0.652812    -2.005630     3.881531
 H    -1.272827    -1.130473     3.674917
 H     0.077956    -1.735732     4.651941
 H    -1.291081    -2.790905     4.303540
 C     0.414515     3.064781    -3.254879
 H    -0.410312     2.411561    -2.961527
 H     0.781231     2.732566    -4.232976
 H     0.032230     4.084388    -3.381832
 C     0.335961     1.831454     3.828484
 H     0.122928     2.767611     4.357413
 H     0.645937     1.097653     4.581001
 H    -0.587660     1.475971     3.363033
 C     2.741619     2.548810     3.398388
 H     3.530959     2.637210     2.644713
 H     3.095036     1.890265     4.201095
 H     2.574042     3.544901     3.825010
 C     0.887808    -3.763262     2.919875
 H     0.217430    -4.562967     3.256623
 H     1.618470    -3.576848     3.716370
 H     1.417623    -4.127512     2.035834
 C    -2.405543     0.633536    -0.309990
 C    -3.217692     0.939606    -1.415016
 C    -3.050876     0.496072     0.929678
 C    -4.597192     1.080443    -1.297099
 C    -4.429978     0.627577     1.059047
 C    -5.206774     0.920249    -0.056835
 F    -5.339704     1.371142    -2.370023
 F    -6.527818     1.051708     0.062232
 F    -5.011667     0.476992     2.253845
 F    -2.382020     0.225881     2.054335
 F    -2.708601     1.109390    -2.637216
   90
Cu(III)-OOC-C6H4(NO2)-Catalyst 
Cu     1.370700    -0.277923     0.056545
 N     3.124526    -0.804790    -0.231591
 O     2.167925    -4.179063    -0.364373
 O     4.230542     2.515154     0.011318
 O    -0.370387     0.186821     0.531604
 N     1.021781    -2.177568    -0.047981
 N     2.150153     1.482412     0.166810
 O    -0.470882     0.405631    -1.689312
 C     3.359212    -2.106257    -0.387910
 C     4.057493     0.144946    -0.245572
 C    -0.485150    -2.874323    -2.446520
 H     0.411821    -2.250347    -2.392474
 C     2.115386    -2.956007    -0.276031
 C    -0.285908    -2.672412     0.098091
 C     3.501125     1.529356    -0.015471
 C    -1.068755    -2.954695    -1.046780
 C     4.663806    -2.536446    -0.599516
 H     4.855041    -3.596157    -0.724715
 C    -2.391198    -3.360706    -0.849425
 H    -3.011023    -3.592625    -1.709167
 C     5.678058    -1.571012    -0.635432
 H     6.705768    -1.879354    -0.801000
 C    -2.151007    -3.167976     1.549027
 H    -2.587570    -3.248563     2.538816
 C     5.384161    -0.213678    -0.453437
 H     6.143257     0.560148    -0.466796
 C    -0.825548    -2.760478     1.406801
 C     1.338770     2.623262     0.274490
 C     1.037257     3.393329    -0.875163
 C    -2.930274    -3.464387     0.430236
 H    -3.964456    -3.771618     0.558217
 C     0.763704     2.916945     1.536967
 C     1.634101     3.078368    -2.235564
 H     2.069907     2.076367    -2.183375
 C    -0.065069    -4.280511    -2.918949
 H    -0.942607    -4.932245    -3.009501
 H     0.632820    -4.740025    -2.214122
 H     0.415407    -4.223645    -3.903193
 C    -1.434468    -2.212385    -3.456248
 H    -1.727709    -1.215668    -3.118617
 H    -2.336731    -2.811516    -3.624356
 H    -0.928688    -2.109578    -4.423008
 C     0.047397    -2.457447     2.611937
 H     0.786711    -1.711627     2.300277
 C     0.188951     4.491882    -0.719226
 H    -0.044649     5.109788    -1.580448
 C     2.761353     4.075364    -2.565857
 H     3.232157     3.814799    -3.521510
 H     3.526798     4.071602    -1.785662
 H     2.362134     5.092971    -2.654774
 C    -0.369483     4.802189     0.518308
 H    -1.034009     5.656584     0.612963
 C    -1.019840     0.395996    -0.581499
 C     1.118116     2.074833     2.749400
 H     1.331450     1.062145     2.393505
 C    -0.085746     4.016897     1.636238
 H    -0.535901     4.266417     2.590937
 C    -0.719860    -1.859919     3.797170
 H    -1.284434    -0.971121     3.497583
 H    -0.017013    -1.562888     4.583454
 H    -1.417285    -2.578846     4.241583
 C     0.574013     3.046030    -3.348144
 H    -0.207663     2.319955    -3.112404
 H     1.041370     2.754472    -4.295929
 H     0.113788     4.029067    -3.500686
 C    -0.021463     1.959515     3.768275
 H    -0.227135     2.913467     4.267090
 H     0.245564     1.236958     4.547111
 H    -0.942636     1.618021     3.284965
 C     2.406674     2.613003     3.401323
 H     3.222933     2.674345     2.674644
 H     2.721239     1.965176     4.228583
 H     2.241264     3.620076     3.802009
 C     0.819866    -3.724096     3.031333
 H     0.124032    -4.493205     3.386974
 H     1.520101    -3.497368     3.844476
 H     1.380723    -4.145832     2.192103
 C    -2.494210     0.588662    -0.427074
 C    -3.234911     1.056634    -1.519129
 C    -3.135317     0.264100     0.774959
 C    -4.612836     1.207970    -1.415420
 H    -2.715907     1.293099    -2.440840
 C    -4.514159     0.401788     0.888778
 H    -2.548317    -0.114927     1.601529
 H    -5.213186     1.570698    -2.239743
 H    -5.040966     0.149915     1.800137
 C    -5.228961     0.874420    -0.210079
 N    -6.688488     1.022301    -0.095293
 O    -7.210937     0.712639     0.974943
 O    -7.298035     1.446046    -1.076357
   88
Cu(III)-OOC-C6H4(Cl)-Catalyst 
Cu     1.107911    -0.572831     0.053027
 N     2.533327    -1.707323    -0.295043
Cl    -6.056761     1.639340    -1.417235
 C    -2.309140     1.484671     0.025272
 O     0.519978    -4.531725     0.234725
 O     4.683225     1.034313    -0.720692
 O    -0.238230     0.557248     0.659847
 C    -4.630244     1.898988    -0.423032
 N     0.142544    -2.235616     0.314134
 N     2.412283     0.804105    -0.267643
 O    -0.824252     0.365668    -1.486294
 C     2.313432    -3.017930    -0.212929
 C     3.711510    -1.147333    -0.563907
 C    -1.517913    -2.874355    -2.019719
 H    -0.445085    -2.659755    -2.008513
 C     0.884675    -3.364379     0.132238
 C    -1.255657    -2.232584     0.455592
 C     3.673671     0.363164    -0.534293
 C    -2.084602    -2.469040    -0.670129
 C     3.366849    -3.895320    -0.443428
 H     3.186105    -4.962460    -0.382317
 C    -3.465812    -2.350611    -0.500240
 H    -4.123529    -2.534237    -1.343636
 C     4.622156    -3.352238    -0.744482
 H     5.462302    -4.014583    -0.929410
 C    -3.185309    -1.739684     1.821831
 H    -3.626815    -1.446093     2.767519
 C     4.809486    -1.965122    -0.802268
 H     5.769145    -1.509262    -1.017905
 C    -1.801518    -1.860858     1.711246
 C     2.066318     2.161464    -0.146587
 C     1.637491     2.874568    -1.292655
 C    -4.013229    -1.979687     0.725270
 H    -5.089284    -1.869270     0.825184
 C     2.056102     2.749550     1.139455
 C     1.671217     2.234021    -2.669195
 H     1.637843     1.150595    -2.523847
 C    -1.701023    -4.389460    -2.234213
 H    -2.766761    -4.644514    -2.278191
 H    -1.242016    -4.957735    -1.421394
 H    -1.242260    -4.697988    -3.181485
 C    -2.120539    -2.072264    -3.184171
 H    -1.974801    -1.000994    -3.028482
 H    -3.191170    -2.273123    -3.306095
 H    -1.629489    -2.357627    -4.121958
 C    -0.885853    -1.649636     2.903345
 H     0.047160    -1.221058     2.525034
 C     1.231908     4.199217    -1.123234
 H     0.906677     4.772373    -1.985034
 C     2.997982     2.581835    -3.373590
 H     3.063916     2.066768    -4.339715
 H     3.858671     2.293873    -2.763099
 H     3.060789     3.660734    -3.561296
 C     1.231223     4.797475     0.136626
 H     0.905663     5.828460     0.244979
 C    -1.052313     0.769620    -0.341057
 C     2.491334     1.972066     2.368554
 H     2.693765     0.943158     2.056389
 C     1.641467     4.077002     1.256445
 H     1.634733     4.551651     2.233427
 C    -1.445697    -0.670061     3.941007
 H    -1.750591     0.270051     3.470126
 H    -0.681470    -0.446086     4.693112
 H    -2.311131    -1.084976     4.470721
 C     0.463930     2.606791    -3.540683
 H    -0.472645     2.356577    -3.035979
 H     0.502762     2.044804    -4.480708
 H     0.456398     3.671862    -3.800279
 C     1.379122     1.913518     3.428178
 H     1.134749     2.911079     3.811461
 H     1.695112     1.300068     4.280391
 H     0.471501     1.475535     3.003745
 C     3.802128     2.542489     2.937338
 H     4.588937     2.532601     2.175954
 H     4.139917     1.949227     3.795405
 H     3.669823     3.577105     3.274848
 C    -0.543883    -3.008323     3.546185
 H    -1.444894    -3.468406     3.969038
 H     0.183998    -2.879167     4.356519
 H    -0.129132    -3.704546     2.810885
 C    -3.429220     1.303273    -0.790817
 C    -4.730477     2.689015     0.722278
 C    -3.597838     2.876910     1.517160
 C    -2.390109     2.269237     1.181018
 H    -3.353157     0.686499    -1.677163
 H    -5.678741     3.145696     0.983764
 H    -3.666828     3.496201     2.406561
 H    -1.507224     2.402140     1.795375
   88
Cu(III)-OOC-C6H5-Catalyst 
Cu     0.364731    -0.873075     0.073368
 N     0.967309    -2.607721    -0.187559
 O    -2.325768    -3.818181    -0.277217
 O     4.306028    -1.550059     0.011866
 O    -0.273172     0.814534     0.530568
 N    -1.376850    -1.710614     0.005147
 N     2.248858    -0.470140     0.166371
 O    -0.166523     0.942397    -1.692077
 C     0.051059    -3.565082    -0.318237
 C     2.283804    -2.805200    -0.207381
 C    -2.834417    -0.981905    -2.417462
 H    -1.807791    -1.353662    -2.351468
 C    -1.366295    -3.055266    -0.205320
 C    -2.545859    -0.939352     0.127152
 C     3.078935    -1.537820    -0.004798
 C    -3.240057    -0.515248    -1.030451
 C     0.467728    -4.877318    -0.509172
 H    -0.278464    -5.656613    -0.614434
 C    -4.347588     0.319108    -0.858344
 H    -4.903166     0.652168    -1.728797
 C     1.844515    -5.131514    -0.551143
 H     2.197600    -6.147247    -0.700856
 C    -4.037345     0.328974     1.539333
 H    -4.352820     0.673106     2.518457
 C     2.771510    -4.093221    -0.395152
 H     3.843553    -4.253117    -0.413261
 C    -2.928727    -0.507309     1.422452
 C     2.699766     0.857601     0.248762
 C     3.140523     1.532773    -0.914783
 C    -4.742214     0.741155     0.408115
 H    -5.598346     1.401334     0.515774
 C     2.609781     1.516983     1.500185
 C     3.220182     0.843324    -2.265535
 H     2.665931    -0.096725    -2.191823
 C    -3.739903    -2.146251    -2.865169
 H    -4.778464    -1.807855    -2.965933
 H    -3.713465    -2.964746    -2.140990
 H    -3.414457    -2.528773    -3.840286
 C    -2.835385     0.152490    -3.453133
 H    -2.188536     0.971191    -3.130089
 H    -3.843880     0.543403    -3.631306
 H    -2.458875    -0.224094    -4.411210
 C    -2.163354    -0.991749     2.641303
 H    -1.122568    -1.140721     2.334439
 C     3.538899     2.865072    -0.783608
 H     3.897252     3.401191    -1.656776
 C     4.684649     0.511076    -2.609252
 H     4.738508    -0.036874    -3.557893
 H     5.140032    -0.099787    -1.825487
 H     5.273559     1.429903    -2.718662
 C     3.473563     3.520103     0.443522
 H     3.779613     4.559980     0.518795
 C    -0.489613     1.435342    -0.602130
 C     2.138870     0.758718     2.728139
 H     1.446875    -0.017292     2.387359
 C     3.008108     2.850154     1.575218
 H     2.952341     3.377106     2.521671
 C    -2.149150     0.009643     3.801868
 H    -1.782221     0.988245     3.476607
 H    -1.487541    -0.351875     4.596975
 H    -3.143423     0.142385     4.243452
 C     2.555449     1.664961    -3.381562
 H     1.511489     1.871061    -3.133994
 H     2.583150     1.102127    -4.322049
 H     3.076280     2.614019    -3.553812
 C     1.372658     1.631905     3.728345
 H     2.021587     2.369990     4.213700
 H     0.944318     1.006293     4.519185
 H     0.555448     2.164546     3.231505
 C     3.332922     0.048220     3.394339
 H     3.861775    -0.590870     2.680068
 H     2.995661    -0.569929     4.235406
 H     4.050424     0.783021     3.778510
 C    -2.710745    -2.359664     3.095088
 H    -3.743348    -2.257009     3.449501
 H    -2.107827    -2.763329     3.917739
 H    -2.712330    -3.082027     2.273566
 C    -1.174149     2.752556    -0.488569
 C    -1.256481     3.575894    -1.617592
 C    -1.762920     3.155030     0.716378
 C    -1.919362     4.798176    -1.540003
 H    -0.798050     3.241580    -2.541839
 C    -2.431785     4.374711     0.788643
 H    -1.705756     2.497963     1.575601
 C    -2.508598     5.197851    -0.337483
 H    -1.979729     5.438538    -2.415338
 H    -2.895829     4.683070     1.721206
 H    -3.029292     6.149758    -0.279105
   92
Cu(III)-OOC-C6H4(OMe)-Catalyst
Cu     1.238924    -0.323014     0.034741
 N     2.950813    -0.934907    -0.333790
 O     1.830260    -4.260235    -0.402503
 O     4.226168     2.328857    -0.167368
 O    -0.444978     0.229616     0.597993
 N     0.799003    -2.205751    -0.030525
 N     2.109212     1.396838     0.102453
 O    -0.600773     0.403527    -1.618621
 C     3.115906    -2.246822    -0.490987
 C     3.926124    -0.031011    -0.399525
 C    -0.809575    -2.869016    -2.376036
 H     0.128425    -2.306706    -2.355512
 C     1.839784    -3.035347    -0.314017
 C    -0.526157    -2.635574     0.158686
 C     3.448450     1.379363    -0.149727
 C    -1.353031    -2.900375    -0.958385
 C     4.386701    -2.739982    -0.763003
 H     4.520813    -3.808192    -0.889938
 C    -2.687623    -3.237105    -0.717513
 H    -3.341572    -3.452641    -1.556138
 C     5.442508    -1.824231    -0.855416
 H     6.445155    -2.182073    -1.068671
 C    -2.372849    -3.007871     1.668352
 H    -2.786487    -3.042972     2.670464
 C     5.222633    -0.453608    -0.669018
 H     6.015990     0.283069    -0.724293
 C    -1.033107    -2.672689     1.482562
 C     1.363785     2.578133     0.251945
 C     1.041745     3.364009    -0.880180
 C    -3.196263    -3.286633     0.577206
 H    -4.241412    -3.535386     0.738884
 C     0.874481     2.900298     1.542441
 C     1.541279     3.015530    -2.271293
 H     1.931437     1.994336    -2.237664
 C    -0.501510    -4.302389    -2.851794
 H    -1.423179    -4.894620    -2.907785
 H     0.188304    -4.802719    -2.167090
 H    -0.052113    -4.283664    -3.852229
 C    -1.743765    -2.146172    -3.357811
 H    -1.949969    -1.129918    -3.015063
 H    -2.692700    -2.679319    -3.488115
 H    -1.266717    -2.086031    -4.342913
 C    -0.110270    -2.393884     2.655837
 H     0.637908    -1.669548     2.316586
 C     0.265341     4.507846    -0.680261
 H     0.018628     5.137825    -1.529162
 C     2.692398     3.955825    -2.675837
 H     3.091750     3.669650    -3.656528
 H     3.502420     3.917257    -1.942866
 H     2.338400     4.991552    -2.746976
 C    -0.205923     4.847586     0.585235
 H    -0.816167     5.737300     0.714742
 C    -1.132525     0.445563    -0.498381
 C     1.245127     2.036266     2.734403
 H     1.385756     1.015497     2.366303
 C     0.094095     4.045684     1.686680
 H    -0.289971     4.316960     2.664155
 C    -0.817039    -1.774130     3.866596
 H    -1.370987    -0.873381     3.584094
 H    -0.077891    -1.492204     4.624729
 H    -1.514683    -2.474858     4.339371
 C     0.414260     3.026310    -3.316302
 H    -0.380201     2.334246    -3.027216
 H     0.809130     2.712329    -4.289783
 H    -0.012381     4.027940    -3.444665
 C     0.153422     1.976487     3.808893
 H     0.023516     2.937855     4.319173
 H     0.420420     1.237234     4.572121
 H    -0.806830     1.685853     3.370939
 C     2.591472     2.502620     3.321214
 H     3.371970     2.523461     2.554033
 H     2.912886     1.835818     4.130761
 H     2.500413     3.515623     3.730992
 C     0.639998    -3.681450     3.050945
 H    -0.064412    -4.428786     3.435314
 H     1.376736    -3.473487     3.836589
 H     1.156365    -4.122716     2.193432
 C    -2.578225     0.705569    -0.303329
 C    -3.356147     1.108569    -1.391659
 C    -3.192586     0.515025     0.944923
 C    -4.724914     1.324274    -1.252457
 H    -2.874056     1.249833    -2.352889
 C    -4.553876     0.720431     1.095203
 H    -2.590836     0.187167     1.783673
 C    -5.329262     1.127496    -0.002755
 H    -5.306061     1.638718    -2.110874
 H    -5.048579     0.569671     2.049063
 O    -6.655396     1.301936     0.245863
 C    -7.489495     1.709030    -0.827062
 H    -7.485559     0.971964    -1.640432
 H    -8.495655     1.785150    -0.411821
 H    -7.184435     2.685687    -1.224398
   81
Cu(III)-OOC-CH3-Catalyst 
Cu     0.005024     0.409745    -0.220551
 N     0.009766     2.206751    -0.688071
 O    -3.497155     2.267572    -0.774757
 O     3.517071     2.252406    -0.750029
 O    -0.005628    -1.434556     0.044058
 N    -1.911587     0.623755    -0.322554
 N     1.921435     0.614339    -0.312724
 O    -0.017921    -0.655171     2.129454
 C    -1.168705     2.802102    -0.859833
 C     1.191784     2.797168    -0.851817
 C    -3.170223     0.638528     2.319691
 H    -2.337757     1.258765     1.975189
 C    -2.341217     1.876347    -0.641775
 C    -2.773742    -0.431525     0.022008
 C     2.358523     1.866091    -0.626393
 C    -3.356192    -0.481326     1.310740
 C    -1.202345     4.144374    -1.219363
 H    -2.162321     4.628439    -1.358310
 C    -4.153252    -1.585544     1.623885
 H    -4.625191    -1.640747     2.599729
 C     0.017652     4.811009    -1.389426
 H     0.020808     5.860232    -1.668541
 C    -3.745794    -2.566070    -0.548938
 H    -3.900323    -3.380805    -1.248197
 C     1.233657     4.139328    -1.210836
 H     2.196588     4.619417    -1.342952
 C    -2.950298    -1.481138    -0.914119
 C     2.778488    -0.444018     0.034404
 C     3.355699    -0.496415     1.325255
 C    -4.345622    -2.618786     0.710004
 H    -4.963685    -3.471154     0.979029
 C     2.960501    -1.490449    -0.904198
 C     3.160195     0.618336     2.337973
 H     2.331818     1.241123     1.988330
 C    -4.434537     1.517926     2.371139
 H    -5.291759     0.939394     2.736660
 H    -4.678990     1.908622     1.379943
 H    -4.283404     2.362457     3.054433
 C    -2.792855     0.119865     3.716202
 H    -1.881908    -0.481717     3.670226
 H    -3.596511    -0.479604     4.159634
 H    -2.611700     0.967443     4.387475
 C    -2.324152    -1.381759    -2.293615
 H    -1.402381    -0.800364    -2.191921
 C     4.155960    -1.598528     1.637319
 H     4.624804    -1.655307     2.614614
 C     4.424259     1.496677     2.408047
 H     4.266204     2.337585     3.094242
 H     4.679557     1.892573     1.421620
 H     5.277366     0.915883     2.779537
 C     4.355248    -2.627683     0.720494
 H     4.975643    -3.478638     0.988606
 C    -0.031279    -1.606625     1.341627
 C     2.337995    -1.388754    -2.285237
 H     1.414192    -0.810313    -2.184542
 C     3.758599    -2.573571    -0.539856
 H     3.918103    -3.385763    -1.240979
 C    -1.933382    -2.738213    -2.890746
 H    -1.296648    -3.299593    -2.199863
 H    -1.376968    -2.588686    -3.822667
 H    -2.809905    -3.350854    -3.131455
 C     2.767154     0.091438     3.727118
 H     1.854673    -0.506748     3.668067
 H     2.581967     0.934890     4.402506
 H     3.564271    -0.514079     4.174102
 C     1.952885    -2.744559    -2.887588
 H     2.831921    -3.353956    -3.127313
 H     1.398950    -2.593872    -3.820807
 H     1.315648    -3.310090    -2.200532
 C     3.273899    -0.601582    -3.223490
 H     3.534478     0.373139    -2.799625
 H     2.799376    -0.444640    -4.199886
 H     4.206998    -1.154636    -3.384240
 C    -3.259703    -0.599593    -3.236378
 H    -4.191341    -1.155001    -3.397515
 H    -2.783305    -0.444754    -4.212183
 H    -3.522934     0.375989    -2.816072
 C    -0.095758    -3.052238     1.774439
 H    -1.038200    -3.486382     1.423570
 H     0.726219    -3.611790     1.317497
 H    -0.038919    -3.119868     2.861763
  125
Cu(III)-OOC-C6F5-Ar2OH-TS 
Cu     2.040909     0.224702     0.239703
 N     2.991074     1.887609     0.178275
 C     2.912318     2.682468     1.241512
 C     3.527568     3.930379     1.207198
 H     3.463422     4.575036     2.076053
 C     4.213065     4.292048     0.040999
 H     4.703691     5.259449    -0.014707
 C     4.282241     3.417968    -1.050907
 H     4.815835     3.657540    -1.963371
 C     3.636975     2.189035    -0.944321
 C     3.600706     1.095429    -1.988998
 N     2.820128     0.057158    -1.597543
 C     2.607453    -1.064204    -2.423256
 C     1.826185    -0.978913    -3.603448
 C     1.603946    -2.148801    -4.336634
 H     1.019787    -2.098946    -5.250053
 C     2.111911    -3.374954    -3.920691
 H     1.919402    -4.271125    -4.504340
 C     2.874757    -3.450667    -2.755597
 H     3.272439    -4.410026    -2.444108
 C     3.139766    -2.311627    -1.997439
 C     4.047514    -2.372414    -0.780237
 H     3.643794    -1.683376    -0.028758
 C     4.120661    -3.755860    -0.125979
 H     3.124107    -4.128792     0.133704
 H     4.713465    -3.702077     0.791742
 H     4.604155    -4.490473    -0.780144
 C     5.458032    -1.869927    -1.146935
 H     5.425646    -0.887551    -1.625134
 H     5.934912    -2.564716    -1.848587
 H     6.088291    -1.804455    -0.251436
 C     1.257943     0.335626    -4.112670
 H     1.311646     1.059962    -3.294059
 C    -0.215658     0.214853    -4.531805
 H    -0.833744    -0.169766    -3.718446
 H    -0.336885    -0.451563    -5.392944
 H    -0.602861     1.195512    -4.828116
 C     2.099812     0.869754    -5.287747
 H     3.146032     0.974066    -4.996344
 H     1.722813     1.848174    -5.611545
 H     2.036133     0.186008    -6.143343
 O     4.270346     1.214449    -3.018627
 C     2.160406     2.079129     2.406786
 O     2.072909     2.704388     3.467424
 N     1.694047     0.838894     2.112749
 C     1.054539     0.066132     3.108655
 C    -0.248997     0.378484     3.555299
 C    -0.844994    -0.445995     4.515037
 H    -1.843084    -0.208528     4.872711
 C    -0.182815    -1.559238     5.018444
 H    -0.663750    -2.193404     5.758140
 C     1.105464    -1.859416     4.573641
 H     1.615940    -2.726266     4.978674
 C     1.744427    -1.059593     3.627255
 C     3.181324    -1.324914     3.208894
 H     3.267305    -1.075250     2.144301
 C     4.137129    -0.389395     3.976216
 H     3.835335     0.657558     3.893040
 H     5.162190    -0.491120     3.598870
 H     4.139762    -0.647881     5.041938
 C     3.619475    -2.784240     3.371152
 H     4.626470    -2.916959     2.961698
 H     2.944339    -3.468373     2.847060
 H     3.660082    -3.081208     4.425449
 C    -1.000989     1.589788     3.039274
 H    -0.402748     2.034031     2.243987
 C    -1.168996     2.651399     4.138661
 H    -0.190981     2.944267     4.527497
 H    -1.778868     2.270038     4.966710
 H    -1.669395     3.541320     3.735947
 C    -2.353481     1.195218     2.429947
 H    -2.223520     0.465962     1.626065
 H    -2.858532     2.073697     2.013155
 H    -3.021812     0.750993     3.176199
 H    -1.568096     0.558950    -0.879733
 O    -2.719575     0.864423    -1.006036
 C    -3.376199     1.939723    -0.705852
 C    -2.789743     3.274873    -0.703329
 C    -4.785993     1.750553    -0.372246
 C    -3.573749     4.301034    -0.192906
 C    -1.387067     3.595167    -1.250253
 C    -5.490497     2.841126     0.108793
 C    -5.452651     0.372768    -0.499118
 C    -4.890301     4.098566     0.232195
 H    -3.171514     5.303549    -0.136131
 C    -0.306303     3.233417    -0.208013
 C    -1.234332     5.102761    -1.550263
 C    -1.128734     2.860657    -2.582450
 H    -6.526099     2.732869     0.402645
 C    -6.971334     0.453881    -0.247655
 C    -5.263930    -0.203276    -1.923211
 C    -4.869157    -0.589871     0.561022
 H    -5.460996     4.933202     0.628170
 H     0.684667     3.467359    -0.614241
 H    -0.312274     2.177949     0.053145
 H    -0.444664     3.816616     0.708643
 H    -2.015991     5.465887    -2.226412
 H    -0.266757     5.266467    -2.035555
 H    -1.243983     5.715782    -0.643236
 H    -0.144781     3.145913    -2.969772
 H    -1.880237     3.141168    -3.329401
 H    -1.141038     1.780056    -2.485026
 H    -7.208011     0.757353     0.777951
 H    -7.408769    -0.537704    -0.402261
 H    -7.464620     1.145902    -0.939166
 H    -5.743888    -1.186034    -1.986535
 H    -4.215030    -0.318168    -2.188223
 H    -5.738307     0.450707    -2.663970
 H    -5.363307    -1.565380     0.483369
 H    -5.042481    -0.201577     1.570229
 H    -3.798157    -0.728520     0.429953
 O    -0.465572     0.123360    -0.727080
 O     0.858287    -1.368983     0.227509
 C    -0.260948    -1.038885    -0.224592
 C    -1.375036    -2.028410    -0.152980
 C    -2.230750    -2.250371    -1.235794
 C    -1.598216    -2.758386     1.021236
 C    -3.281068    -3.155670    -1.159110
 C    -2.658836    -3.654996     1.119642
 C    -3.498950    -3.852288     0.026600
 F    -2.058802    -1.591098    -2.386311
 F    -4.098111    -3.338967    -2.200486
 F    -4.525096    -4.696982     0.119804
 F    -2.878176    -4.321248     2.255445
 F    -0.823602    -2.588005     2.088504
  127
Cu(III)-OOC-C6H4(NO2)-Ar2OH-TS 
Cu    -1.976776    -0.033389     0.418420
 N    -2.878669    -1.608980     1.027647
 C    -2.668674    -1.997132     2.281936
 C    -3.230920    -3.189303     2.729042
 H    -3.063991    -3.501381     3.753471
 C    -3.993011    -3.935872     1.822011
 H    -4.441183    -4.872168     2.141507
 C    -4.190916    -3.486952     0.510122
 H    -4.784983    -4.031648    -0.214579
 C    -3.601415    -2.282378     0.137556
 C    -3.726451    -1.586756    -1.201364
 N    -3.017380    -0.432031    -1.228039
 C    -3.132406     0.470436    -2.307780
 C    -2.346044     0.314537    -3.472515
 C    -2.485703     1.251859    -4.499711
 H    -1.901763     1.139539    -5.407917
 C    -3.359583     2.328802    -4.378887
 H    -3.452128     3.048015    -5.188126
 C    -4.112782     2.487337    -3.216040
 H    -4.786009     3.333747    -3.130066
 C    -4.013639     1.573050    -2.167103
 C    -4.870490     1.713270    -0.919407
 H    -4.305850     1.280923    -0.084587
 C    -5.187714     3.168115    -0.551304
 H    -4.279557     3.777705    -0.509489
 H    -5.673583     3.206692     0.430336
 H    -5.875227     3.629863    -1.269292
 C    -6.169080     0.895098    -1.066527
 H    -5.964452    -0.143712    -1.337444
 H    -6.796015     1.325601    -1.856784
 H    -6.742949     0.910824    -0.131647
 C    -1.395716    -0.859070    -3.621866
 H    -1.184503    -1.228983    -2.615905
 C    -0.058927    -0.453049    -4.260654
 H     0.372999     0.416718    -3.755518
 H    -0.173103    -0.199507    -5.320639
 H     0.658032    -1.279177    -4.201917
 C    -2.056573    -1.998508    -4.420499
 H    -3.001120    -2.297321    -3.959420
 H    -1.391194    -2.870130    -4.467045
 H    -2.262049    -1.676323    -5.448919
 O    -4.446876    -2.072833    -2.078199
 C    -1.810769    -1.045392     3.085806
 O    -1.620127    -1.255616     4.285968
 N    -1.362799    -0.013723     2.323447
 C    -0.521071     0.976953     2.868829
 C     0.797385     0.672068     3.283423
 C     1.602897     1.707585     3.770818
 H     2.613320     1.482202     4.099402
 C     1.135071     3.014640     3.841971
 H     1.775500     3.805039     4.223802
 C    -0.163849     3.308956     3.421035
 H    -0.520187     4.331316     3.480598
 C    -1.007562     2.309905     2.933787
 C    -2.442794     2.615061     2.536324
 H    -2.680279     2.002286     1.658585
 C    -3.407374     2.193020     3.661286
 H    -3.249727     1.152172     3.956153
 H    -4.449004     2.311720     3.338740
 H    -3.252221     2.818076     4.548615
 C    -2.680453     4.074998     2.136105
 H    -3.703813     4.196773     1.769486
 H    -1.994223     4.387682     1.341492
 H    -2.558029     4.756704     2.985678
 C     1.359504    -0.736706     3.220260
 H     0.619590    -1.370997     2.730799
 C     1.600260    -1.304526     4.628583
 H     0.670034    -1.296514     5.200623
 H     2.353205    -0.716324     5.167032
 H     1.965321    -2.337175     4.564767
 C     2.636329    -0.789589     2.369132
 H     2.460741    -0.375761     1.373891
 H     2.978805    -1.824272     2.252709
 H     3.452749    -0.218736     2.825126
 H     1.549503    -0.798877    -0.955137
 O     2.659475    -1.190403    -1.080744
 C     3.283252    -2.228036    -0.612729
 C     2.627396    -3.484691    -0.273529
 C     4.728128    -2.080510    -0.453568
 C     3.407366    -4.454294     0.341963
 C     1.148098    -3.779735    -0.571436
 C     5.420597    -3.109778     0.162356
 C     5.456189    -0.809539    -0.915753
 C     4.772930    -4.275287     0.583151
 H     2.959403    -5.393850     0.635934
 C     0.251917    -3.081696     0.476054
 C     0.840836    -5.290452    -0.479750
 C     0.774097    -3.357163    -2.009907
 H     6.485920    -3.023463     0.328964
 C     6.985026    -0.947717    -0.773558
 C     5.170844    -0.532764    -2.411475
 C     5.028888     0.394286    -0.043994
 H     5.339342    -5.061344     1.073486
 H    -0.800422    -3.280902     0.245391
 H     0.384855    -2.003064     0.497956
 H     0.462503    -3.473955     1.476962
 H     1.488392    -5.880387    -1.137457
 H    -0.195183    -5.455594    -0.792831
 H     0.932669    -5.676968     0.540511
 H    -0.283770    -3.573773    -2.190937
 H     1.364761    -3.926366    -2.737006
 H     0.931655    -2.300711    -2.203499
 H     7.296216    -1.060244     0.270651
 H     7.458502    -0.038224    -1.156676
 H     7.377015    -1.794273    -1.348352
 H     5.705462     0.372281    -2.721541
 H     4.108518    -0.394342    -2.603740
 H     5.530143    -1.363493    -3.029866
 H     5.555943     1.294009    -0.380853
 H     5.291368     0.217458     1.004497
 H     3.959207     0.580703    -0.104730
 O     0.452966    -0.278737    -0.865357
 O    -0.804056     1.419812    -0.197353
 C     0.294232     0.969194    -0.612016
 C     1.429424     1.918070    -0.771612
 C     2.293123     1.825464    -1.869457
 C     1.637466     2.880102     0.224889
 C     3.375753     2.689913    -1.973189
 H     2.123759     1.072692    -2.629402
 C     2.735720     3.729423     0.143573
 H     0.956057     2.939990     1.064981
 C     3.587257     3.614628    -0.953151
 H     4.067664     2.638941    -2.803227
 H     2.943395     4.462182     0.912554
 N     4.777410     4.476725    -1.021252
 O     4.882626     5.371910    -0.185481
 O     5.600258     4.238764    -1.905625
  125
Cu(III)-OOC-C6H4(Cl)-Ar2OH-TS 
Cu    -1.881072    -0.419722     0.098223
 N    -2.566061    -1.943773    -0.835821
 C    -2.351191    -3.142772    -0.302651
 C    -2.734444    -4.279837    -1.007964
 H    -2.564085    -5.256437    -0.569827
 C    -3.325592    -4.103864    -2.265088
 H    -3.631529    -4.972999    -2.840107
 C    -3.531341    -2.821200    -2.788818
 H    -3.993331    -2.647029    -3.753723
 C    -3.126016    -1.731890    -2.023024
 C    -3.285484    -0.267049    -2.371911
 N    -2.760717     0.530706    -1.410453
 C    -2.951050     1.929263    -1.435416
 C    -2.073160     2.767915    -2.160145
 C    -2.293824     4.147477    -2.129019
 H    -1.638216     4.805603    -2.690650
 C    -3.338096     4.693469    -1.387738
 H    -3.491743     5.769103    -1.374494
 C    -4.183780     3.859656    -0.656708
 H    -4.990327     4.296604    -0.077260
 C    -4.007175     2.475926    -0.662389
 C    -4.955473     1.559891     0.093955
 H    -4.386907     0.667720     0.382352
 C    -5.514508     2.181081     1.380187
 H    -4.714132     2.572178     2.016282
 H    -6.067992     1.425287     1.949146
 H    -6.212243     2.999455     1.168389
 C    -6.100695     1.095475    -0.828019
 H    -5.720682     0.656341    -1.753896
 H    -6.732356     1.949488    -1.101329
 H    -6.731230     0.356456    -0.318114
 C    -0.937034     2.184879    -2.979445
 H    -0.735289     1.188079    -2.580962
 C     0.355292     3.006713    -2.859067
 H     0.601953     3.206622    -1.811734
 H     0.274986     3.971920    -3.371903
 H     1.193401     2.468039    -3.314702
 C    -1.353043     2.032338    -4.454753
 H    -2.263191     1.433411    -4.540759
 H    -0.553168     1.549958    -5.030875
 H    -1.544814     3.015465    -4.902418
 O    -3.872567     0.054650    -3.409386
 C    -1.688765    -3.102760     1.057296
 O    -1.516526    -4.149197     1.687344
 N    -1.381704    -1.831508     1.422046
 C    -0.753121    -1.558130     2.653928
 C     0.584009    -1.949732     2.897681
 C     1.168202    -1.611470     4.123622
 H     2.190970    -1.916767     4.324685
 C     0.466514    -0.892112     5.083721
 H     0.937531    -0.638262     6.029546
 C    -0.847722    -0.494573     4.828352
 H    -1.386499     0.068362     5.582535
 C    -1.476373    -0.815974     3.624897
 C    -2.926026    -0.438312     3.366470
 H    -3.011939    -0.164553     2.307934
 C    -3.843399    -1.654161     3.599372
 H    -3.511083    -2.524283     3.027155
 H    -4.875082    -1.418280     3.310949
 H    -3.841517    -1.932682     4.659901
 C    -3.408645     0.768497     4.178210
 H    -4.420941     1.043319     3.867691
 H    -2.758244     1.636954     4.027031
 H    -3.447648     0.549346     5.251571
 C     1.396042    -2.724196     1.875765
 H     0.808306    -2.782759     0.958367
 C     1.663847    -4.161947     2.350877
 H     0.720023    -4.674214     2.549603
 H     2.269649    -4.166890     3.265300
 H     2.213183    -4.720078     1.582328
 C     2.704542    -1.997319     1.532966
 H     2.511804    -0.974321     1.202026
 H     3.234794    -2.523185     0.731407
 H     3.378114    -1.943909     2.395616
 H     1.798573     0.345865    -0.836587
 O     2.941385     0.252500    -1.113956
 C     3.652889    -0.780160    -1.452589
 C     3.135268    -1.906848    -2.216581
 C     5.051963    -0.754044    -1.034670
 C     3.963169    -3.015233    -2.338736
 C     1.754418    -1.921266    -2.894108
 C     5.803654    -1.903412    -1.214735
 C     5.661231     0.493525    -0.381559
 C     5.263666    -3.038824    -1.826618
 H     3.609019    -3.891076    -2.865743
 C     0.667309    -2.297170    -1.863995
 C     1.692668    -2.980441    -4.017693
 C     1.439487    -0.567336    -3.567177
 H     6.831394    -1.937603    -0.878552
 C     7.180701     0.339080    -0.173490
 C     5.455600     1.728159    -1.291490
 C     5.032586     0.728389     1.011281
 H     5.870444    -3.932082    -1.941172
 H    -0.310234    -2.313028    -2.358162
 H     0.610620    -1.590630    -1.039077
 H     0.858402    -3.294521    -1.452884
 H     2.497649    -2.847166    -4.748590
 H     0.738389    -2.876574    -4.544190
 H     1.735171    -4.004983    -3.634325
 H     0.462364    -0.624056    -4.057904
 H     2.189477    -0.338330    -4.333161
 H     1.408659     0.262053    -2.867706
 H     7.424192    -0.463542     0.531338
 H     7.575295     1.270170     0.245661
 H     7.707836     0.148556    -1.115149
 H     5.914566     2.605838    -0.825595
 H     4.400620     1.941748    -1.455637
 H     5.934406     1.569426    -2.264979
 H     5.471799     1.623201     1.466249
 H     5.232822    -0.124110     1.669494
 H     3.956596     0.871529     0.950645
 O     0.637088     0.539557    -0.516864
 O    -0.916742     1.035725     0.980191
 C     0.265577     1.137409     0.556125
 C     1.214738     1.958354     1.352285
 C     2.158226     2.775512     0.720284
 C     1.138747     1.897236     2.748986
 C     3.005638     3.547340     1.508758
 H     2.225695     2.812571    -0.359299
 C     2.028580     2.645415     3.514862
 H     0.400900     1.256456     3.216375
 C     2.961355     3.483642     2.901386
 H     3.646445     4.083139     3.490715
 H     1.992671     2.583108     4.598049
Cl     4.169135     4.609494     0.735388
  125
Cu(III)-OOC-C6H5-Ar2OH-TS 
Cu     1.476168    -0.768067     0.198276
 N     1.806761    -1.857129     1.728095
 C     1.550331    -3.159072     1.633030
 C     1.738332    -3.976154     2.743155
 H     1.527397    -5.036141     2.661256
 C     2.200063    -3.382056     3.924127
 H     2.355169    -3.994106     4.807738
 C     2.477165    -2.010835     3.974708
 H     2.859183    -1.519850     4.862271
 C     2.261256    -1.256971     2.824764
 C     2.563015     0.214655     2.642611
 N     2.172044     0.655114     1.423172
 C     2.538310     1.935973     0.946324
 C     1.728095     3.068736     1.198198
 C     2.108861     4.292713     0.638870
 H     1.503149     5.173278     0.821530
 C     3.242094     4.402900    -0.160240
 H     3.512318     5.363345    -0.590639
 C     4.025527     3.278680    -0.414054
 H     4.906729     3.372957    -1.040277
 C     3.690602     2.036147     0.125469
 C     4.567333     0.819474    -0.120666
 H     3.924240    -0.066544    -0.064722
 C     5.227381     0.806994    -1.504596
 H     4.487901     0.950154    -2.298770
 H     5.725079    -0.154972    -1.671596
 H     5.991246     1.586895    -1.601877
 C     5.622944     0.687014     0.994706
 H     5.160758     0.690263     1.985324
 H     6.324263     1.529148     0.951415
 H     6.197565    -0.239862     0.874646
 C     0.503782     2.981586     2.096002
 H     0.114922     1.960623     2.017424
 C    -0.613516     3.953793     1.689827
 H    -0.870565     3.863988     0.631965
 H    -0.327628     4.994451     1.881345
 H    -1.514313     3.757847     2.278396
 C     0.898931     3.227428     3.566246
 H     1.696817     2.553380     3.884197
 H     0.030353     3.089308     4.221517
 H     1.253856     4.258258     3.689841
 O     3.137968     0.832717     3.543604
 C     1.074355    -3.590821     0.266047
 O     0.849998    -4.779723     0.033841
 N     0.989019    -2.534428    -0.587663
 C     0.429083    -2.657017    -1.865233
 C    -0.943197    -2.976724    -2.034097
 C    -1.454173    -3.030910    -3.332428
 H    -2.499540    -3.284611    -3.480891
 C    -0.652824    -2.757297    -4.437261
 H    -1.073924    -2.797842    -5.438101
 C     0.693814    -2.432350    -4.260882
 H     1.306668    -2.226376    -5.131233
 C     1.257495    -2.380387    -2.988682
 C     2.740879    -2.121561    -2.787424
 H     2.852157    -1.522434    -1.877738
 C     3.478121    -3.454626    -2.550580
 H     3.023800    -4.024120    -1.735010
 H     4.531856    -3.272820    -2.305858
 H     3.440400    -4.076207    -3.453100
 C     3.392854    -1.334414    -3.928900
 H     4.431308    -1.101764    -3.674189
 H     2.865909    -0.391663    -4.112182
 H     3.409436    -1.906948    -4.863484
 C    -1.864317    -3.257734    -0.859419
 H    -1.319524    -3.027525     0.059549
 C    -2.263550    -4.742411    -0.813661
 H    -1.374772    -5.374977    -0.760980
 H    -2.841173    -5.018008    -1.704481
 H    -2.889285    -4.940441     0.065308
 C    -3.096436    -2.344739    -0.885532
 H    -2.794397    -1.295830    -0.904378
 H    -3.716267    -2.507341     0.001457
 H    -3.722831    -2.530612    -1.765428
 H    -1.778190     1.014880     0.029749
 O    -2.804586     1.333488     0.588554
 C    -3.816816     0.543518     0.848442
 C    -3.822458    -0.286365     2.039701
 C    -4.960500     0.546051    -0.045123
 C    -4.911200    -1.128725     2.234381
 C    -2.687255    -0.240538     3.074282
 C    -6.007368    -0.322770     0.228321
 C    -4.999855     1.456980    -1.280540
 C    -5.985825    -1.165333     1.343068
 H    -4.944997    -1.776179     3.100637
 C    -1.374140    -0.791241     2.474932
 C    -3.003565    -1.097978     4.315438
 C    -2.482022     1.210086     3.562727
 H    -6.866690    -0.361236    -0.428575
 C    -6.357619     1.388824    -2.007110
 C    -4.798979     2.935268    -0.866206
 C    -3.930085     0.995519    -2.299247
 H    -6.817110    -1.839657     1.527176
 H    -0.595767    -0.796671     3.247116
 H    -1.015014    -0.193046     1.642144
 H    -1.510280    -1.819941     2.121656
 H    -3.928892    -0.782259     4.809627
 H    -2.187779    -0.986176     5.037399
 H    -3.083158    -2.164021     4.074265
 H    -1.652070     1.248918     4.277402
 H    -3.383482     1.576006     4.067967
 H    -2.258149     1.873689     2.730694
 H    -6.565312     0.389805    -2.405285
 H    -6.341639     2.080853    -2.855994
 H    -7.186812     1.682965    -1.354141
 H    -4.758253     3.568394    -1.760952
 H    -3.890224     3.080797    -0.284703
 H    -5.645873     3.271679    -0.256902
 H    -3.877127     1.701001    -3.136783
 H    -4.192567     0.010847    -2.699869
 H    -2.937546     0.914099    -1.861651
 O    -0.784881     0.569254    -0.420487
 O     1.212188     0.440521    -1.307054
 C     0.128624     1.077717    -1.171550
 C    -0.014939     2.379380    -1.857620
 C    -1.201653     3.120089    -1.784961
 C     1.090455     2.896448    -2.548930
 C    -1.286998     4.360499    -2.410625
 H    -2.044924     2.738175    -1.228822
 C     1.001712     4.137941    -3.169288
 H     2.012947     2.329890    -2.562783
 C    -0.186978     4.869776    -3.104498
 H    -2.209029     4.930480    -2.347595
 H     1.862792     4.541193    -3.693425
 H    -0.253099     5.840623    -3.587619
  129
Cu(III)-OOC-C6H4(OMe)-Ar2OH-TS 
Cu    -1.722897    -0.601580    -0.004488
 N    -2.448518    -1.935975    -1.154027
 C    -2.523512    -3.181929    -0.693531
 C    -3.007672    -4.189600    -1.521383
 H    -3.065675    -5.203097    -1.141593
 C    -3.404687    -3.839528    -2.817712
 H    -3.785717    -4.604747    -3.487537
 C    -3.329526    -2.511890    -3.254866
 H    -3.651372    -2.197588    -4.240967
 C    -2.830566    -1.559304    -2.371271
 C    -2.736606    -0.069015    -2.613481
 N    -2.139513     0.566816    -1.577314
 C    -2.134833     1.977866    -1.479169
 C    -1.092626     2.746553    -2.050910
 C    -1.111382     4.131849    -1.861532
 H    -0.323592     4.739141    -2.293152
 C    -2.112536     4.748107    -1.117682
 H    -2.099581     5.825363    -0.976359
 C    -3.125961     3.981037    -0.546299
 H    -3.901306     4.469423     0.034965
 C    -3.154433     2.595712    -0.710695
 C    -4.281137     1.766003    -0.117875
 H    -3.887591     0.759733     0.066454
 C    -4.794369     2.298497     1.225352
 H    -3.972917     2.446308     1.933337
 H    -5.499138     1.583671     1.665071
 H    -5.326870     3.249851     1.113377
 C    -5.432672     1.625792    -1.132808
 H    -5.075578     1.240245    -2.091403
 H    -5.893470     2.603794    -1.317424
 H    -6.208123     0.952573    -0.746598
 C    -0.006473     2.100357    -2.896341
 H     0.129226     1.078465    -2.526297
 C     1.343326     2.827069    -2.804995
 H     1.655155     2.982833    -1.769887
 H     1.304723     3.805125    -3.298633
 H     2.118078     2.244422    -3.311505
 C    -0.453099     2.016921    -4.370114
 H    -1.414192     1.508659    -4.469801
 H     0.298087     1.483786    -4.965214
 H    -0.557730     3.027065    -4.785533
 O    -3.217192     0.410429    -3.644659
 C    -2.057781    -3.335480     0.734754
 O    -2.123206    -4.430583     1.295063
 N    -1.636321    -2.148770     1.250851
 C    -1.012323    -2.063462     2.500870
 C     0.245088    -2.679446     2.733517
 C     0.839981    -2.513422     3.985750
 H     1.796778    -2.986597     4.185173
 C     0.235799    -1.746328     4.977821
 H     0.721337    -1.624253     5.942212
 C    -0.995986    -1.134356     4.735999
 H    -1.456439    -0.543876     5.520095
 C    -1.640373    -1.281581     3.510591
 C    -3.023367    -0.702771     3.265818
 H    -3.061891    -0.366228     2.224738
 C    -4.088896    -1.804670     3.431199
 H    -3.866534    -2.674094     2.806239
 H    -5.081114    -1.423463     3.160067
 H    -4.127454    -2.143805     4.473247
 C    -3.352491     0.508434     4.144629
 H    -4.318578     0.929634     3.850200
 H    -2.592547     1.290748     4.042433
 H    -3.427279     0.237184     5.204065
 C     0.957431    -3.504008     1.675245
 H     0.410118    -3.394399     0.735623
 C     0.962638    -4.996098     2.048892
 H    -0.057982    -5.358291     2.190247
 H     1.528263    -5.163732     2.973636
 H     1.438287    -5.584425     1.254578
 C     2.378030    -2.982720     1.424629
 H     2.354364    -1.925968     1.152660
 H     2.854319    -3.536032     0.609585
 H     3.013110    -3.088512     2.311566
 H     1.862399     0.216473    -0.377167
 O     2.882001     0.106438    -1.028095
 C     3.643153    -0.961847    -1.064524
 C     3.343411    -2.052459    -1.972310
 C     4.820607    -1.019747    -0.220577
 C     4.167162    -3.172467    -1.932904
 C     2.173946    -1.989333    -2.967641
 C     5.591958    -2.173665    -0.248003
 C     5.190835     0.147316     0.706724
 C     5.268820    -3.249478    -1.078682
 H     3.965047    -4.014469    -2.581801
 C     0.818587    -1.986647    -2.226469
 C     2.158811    -3.202809    -3.917874
 C     2.302339    -0.725075    -3.845260
 H     6.466308    -2.257043     0.384598
 C     6.545770    -0.075779     1.407248
 C     5.330591     1.457125    -0.107081
 C     4.131267     0.276402     1.827220
 H     5.887190    -4.142377    -1.073154
 H     0.002364    -1.994574    -2.958686
 H     0.693677    -1.111321    -1.595195
 H     0.719052    -2.878035    -1.596136
 H     3.089177    -3.290167    -4.489656
 H     1.340050    -3.078661    -4.634549
 H     1.987404    -4.144994    -3.385066
 H     1.452735    -0.661398    -4.534715
 H     3.221812    -0.763673    -4.441030
 H     2.324201     0.173354    -3.232519
 H     6.531127    -0.947488     2.070228
 H     6.775254     0.799335     2.024978
 H     7.363257    -0.198942     0.688226
 H     5.516220     2.298119     0.572662
 H     4.444247     1.667777    -0.703110
 H     6.185276     1.384146    -0.789654
 H     4.325101     1.171344     2.430436
 H     4.176417    -0.595402     2.488231
 H     3.115440     0.339642     1.443511
 O     0.839008     0.179630     0.202368
 O    -1.045636     0.851825     1.092129
 C     0.152840     1.111596     0.771772
 C     0.677535     2.457079     1.038907
 C     1.997679     2.808820     0.738237
 C    -0.191109     3.437277     1.555045
 C     2.461076     4.101820     0.955189
 H     2.667530     2.077397     0.311191
 C     0.257504     4.725620     1.772537
 H    -1.223361     3.174103     1.748535
 C     1.588642     5.068625     1.475984
 H     3.486937     4.343803     0.706588
 H    -0.401943     5.496764     2.155632
 O     1.930887     6.357383     1.718111
 C     3.257152     6.769661     1.417223
 H     3.307725     7.826594     1.681823
 H     3.992737     6.209201     2.007561
 H     3.479656     6.648172     0.349838
   26
Substrate-DHA 
 H     0.000000    -1.498513     1.817992
 H    -2.392600     2.477647    -0.137283
 C    -2.399726     1.390126    -0.128503
 C    -2.399720    -1.390131    -0.128603
 C    -1.253949     0.701641     0.274915
 C    -3.544896     0.697539    -0.522072
 C    -3.544893    -0.697522    -0.522124
 C    -1.253948    -0.701670     0.274867
 H    -4.429496     1.244948    -0.835310
 H    -4.429490    -1.244911    -0.835405
 H    -2.392587    -2.477652    -0.137461
 C    -0.000000     1.425034     0.717553
 H    -0.000001     1.498426     1.818077
 H    -0.000001     2.455916     0.347188
 C     0.000001    -1.425085     0.717471
 H     0.000001    -2.455953     0.347069
 C     1.253949     0.701642     0.274916
 C     1.253948    -0.701669     0.274867
 C     2.399725     1.390127    -0.128502
 H     2.392599     2.477649    -0.137282
 C     3.544896     0.697542    -0.522071
 H     4.429496     1.244951    -0.835309
 C     2.399721    -1.390130    -0.128603
 H     2.392589    -2.477651    -0.137461
 C     3.544894    -0.697520    -0.522123
 H     4.429491    -1.244908    -0.835405
  114
Cu(III)-OOC-C6F5-DHA-TS 
Cu    -2.301805     0.244493     0.154963
 N    -4.186016     0.385922    -0.191890
 O    -4.770600    -2.850933     1.043254
 O    -3.788232     3.519329    -1.735822
 O    -0.518860     0.469464     0.914631
 N    -2.849435    -1.553662     0.760029
 N    -2.299347     1.979251    -0.803538
 O     0.551760    -0.771607    -0.588995
 C    -4.958430    -0.629222     0.185915
 C    -4.622172     1.504000    -0.765677
 C    -2.143978    -3.286890    -1.436566
 H    -2.642629    -2.313641    -1.465729
 C    -4.180816    -1.813081     0.729905
 C    -1.925825    -2.591099     1.009964
 C    -3.514183     2.466984    -1.151407
 C    -1.535750    -3.439476    -0.052221
 C    -6.334378    -0.541329    -0.004311
 H    -6.966446    -1.369365     0.295038
 C    -0.610018    -4.453625     0.208553
 H    -0.321664    -5.132014    -0.589988
 C    -6.840773     0.624528    -0.593571
 H    -7.910454     0.720805    -0.755599
 C    -0.437839    -3.758728     2.513450
 H    -0.016857    -3.900053     3.504860
 C    -5.987065     1.662741    -0.988354
 H    -6.345877     2.569820    -1.460834
 C    -1.356338    -2.727593     2.295131
 C    -1.100406     2.650375    -1.129774
 C    -0.357473     2.199135    -2.249575
 C    -0.065949    -4.621685     1.481891
 H     0.640571    -5.425336     1.672200
 C    -0.602689     3.673394    -0.290856
 C    -0.920237     1.105534    -3.145530
 H    -1.497480     0.428604    -2.504483
 C    -3.216053    -4.366656    -1.673126
 H    -2.764609    -5.366629    -1.671262
 H    -3.975866    -4.332204    -0.887562
 H    -3.704712    -4.218844    -2.644089
 C    -1.089625    -3.282549    -2.552217
 H    -0.337863    -2.508260    -2.375147
 H    -0.582973    -4.252123    -2.636359
 H    -1.564465    -3.082792    -3.520007
 C    -1.804138    -1.817294     3.424768
 H    -2.250999    -0.932251     2.962467
 C     0.863534     2.816150    -2.532392
 H     1.444613     2.488521    -3.387410
 C    -1.896957     1.714094    -4.171654
 H    -2.390082     0.922611    -4.749686
 H    -2.662216     2.327155    -3.688893
 H    -1.351625     2.356316    -4.874159
 C     1.357447     3.835373    -1.719375
 H     2.312314     4.299739    -1.952298
 C     0.524124     0.156965     0.288190
 C    -1.412240     4.170672     0.894553
 H    -2.168377     3.409403     1.111115
 C     0.629014     4.253791    -0.607449
 H     1.021192     5.049075     0.019615
 C    -0.648932    -1.334240     4.312238
 H     0.097563    -0.793078     3.722899
 H    -1.028171    -0.651171     5.080970
 H    -0.151876    -2.162421     4.832081
 C     0.148208     0.260834    -3.851026
 H     0.866382    -0.150585    -3.138383
 H    -0.330341    -0.573554    -4.375845
 H     0.697394     0.841906    -4.601494
 C    -0.574127     4.358708     2.167594
 H     0.195233     5.129888     2.043282
 H    -1.219478     4.678306     2.994057
 H    -0.083685     3.428510     2.465076
 C    -2.149444     5.469784     0.516160
 H    -2.767232     5.314650    -0.372169
 H    -2.792742     5.801244     1.340670
 H    -1.430950     6.271610     0.304569
 C    -2.905443    -2.514862     4.245497
 H    -2.508618    -3.406513     4.746715
 H    -3.301806    -1.840753     5.014652
 H    -3.727859    -2.830129     3.595783
 C     1.747680     0.968549     0.567111
 C     2.713988     1.202557    -0.416666
 C     1.924559     1.616832     1.796384
 C     3.772203     2.077680    -0.209345
 C     2.982397     2.487110     2.022835
 C     3.909544     2.724248     1.011624
 H     1.628532    -1.571576    -0.513937
 H     5.973656    -0.078279     1.710316
 C     5.018696    -0.583265     1.835401
 C     2.568617    -1.866530     2.173960
 C     4.442849    -1.233642     0.741980
 C     4.382078    -0.561109     3.076368
 C     3.151925    -1.212053     3.246798
 C     3.198742    -1.883717     0.911102
 H     4.841292    -0.036726     3.909114
 H     2.650369    -1.194230     4.209096
 H     1.607875    -2.358622     2.282923
 C     5.127142    -1.206269    -0.603784
 H     5.167920    -0.167668    -0.963617
 H     6.179457    -1.497871    -0.479115
 C     2.508658    -2.469408    -0.235371
 H     1.771837    -3.242038     0.012233
 C     4.498870    -2.056818    -1.680187
 C     3.239781    -2.668994    -1.481648
 C     5.156565    -2.238636    -2.897433
 H     6.128784    -1.776330    -3.050203
 C     4.583842    -2.998744    -3.916416
 H     5.109393    -3.122760    -4.858572
 C     2.670548    -3.437683    -2.519006
 H     1.699728    -3.893619    -2.356367
 C     3.332801    -3.602134    -3.724493
 H     2.885134    -4.195177    -4.516015
 F     2.675651     0.576192    -1.598122
 F     4.680702     2.268975    -1.177245
 F     4.937074     3.546976     1.223950
 F     3.128141     3.077289     3.212531
 F     1.090312     1.399602     2.816792
  116
Cu(III)-OOC-C6H4(NO2)-DHA-TS 
Cu    -2.231985    -0.406297    -0.163053
 N    -4.003564    -0.993287     0.311664
 O    -5.210972     2.306525     0.341171
 O    -3.022360    -4.367437     0.376325
 O    -0.489995     0.054103    -0.935839
 N    -3.114784     1.360791    -0.069463
 N    -1.887333    -2.369818    -0.042796
 O     0.434309     0.183788     1.086878
 C    -4.947536    -0.062860     0.428160
 C    -4.206296    -2.299676     0.458733
 C    -2.534305     2.876065     2.354771
 H    -2.995872     1.891704     2.247774
 C    -4.440245     1.349874     0.223133
 C    -2.443252     2.598942    -0.188258
 C    -2.961271    -3.139475     0.262183
 C    -2.148875     3.358094     0.965768
 C    -6.250510    -0.448358     0.729738
 H    -7.018425     0.310263     0.827223
 C    -1.500727     4.588495     0.810572
 H    -1.286004     5.191392     1.689028
 C    -6.507989    -1.814976     0.896078
 H    -7.515307    -2.145635     1.132127
 C    -1.401064     4.280548    -1.577648
 H    -1.116554     4.650008    -2.558506
 C    -5.484124    -2.761094     0.761792
 H    -5.648242    -3.825579     0.882628
 C    -2.042547     3.043873    -1.467742
 C    -0.617918    -2.955490    -0.241247
 C     0.179113    -3.328356     0.865855
 C    -1.138837     5.057957    -0.449957
 H    -0.646961     6.021445    -0.553255
 C    -0.129319    -3.090995    -1.565288
 C    -0.331756    -3.193623     2.290919
 H    -1.228056    -2.567001     2.257355
 C    -3.575127     3.808405     2.995424
 H    -3.167617     4.814806     3.150466
 H    -4.454228     3.885061     2.349745
 H    -3.889458     3.420388     3.971969
 C    -1.295756     2.688552     3.246796
 H    -0.626296     1.942613     2.806412
 H    -0.740620     3.626518     3.372356
 H    -1.588727     2.339588     4.244348
 C    -2.378475     2.217206    -2.696671
 H    -2.440913     1.173529    -2.375791
 C     1.444926    -3.871128     0.622282
 H     2.059425    -4.185263     1.461326
 C    -0.739533    -4.570859     2.845240
 H    -1.167930    -4.469764     3.850188
 H    -1.480291    -5.038932     2.192044
 H     0.132047    -5.233581     2.915398
 C     1.932613    -4.011198    -0.674451
 H     2.922840    -4.425755    -0.842703
 C     0.516314     0.006214    -0.183189
 C    -1.025204    -2.729754    -2.737656
 H    -1.666349    -1.904716    -2.411109
 C     1.149164    -3.615029    -1.758352
 H     1.539836    -3.722207    -2.764818
 C    -1.307020     2.290435    -3.791822
 H    -0.314652     2.068942    -3.382934
 H    -1.522996     1.560997    -4.580540
 H    -1.265927     3.278510    -4.265435
 C     0.677891    -2.492362     3.212734
 H     0.936685    -1.504539     2.823057
 H     0.248941    -2.363786     4.213982
 H     1.602570    -3.070421     3.327058
 C    -0.263650    -2.252332    -3.979669
 H     0.312123    -3.061038    -4.444884
 H    -0.970759    -1.884915    -4.731991
 H     0.427673    -1.440197    -3.734836
 C    -1.942969    -3.920615    -3.078807
 H    -2.486605    -4.271477    -2.197328
 H    -2.668038    -3.640157    -3.852850
 H    -1.348143    -4.760249    -3.458679
 C    -3.765933     2.613883    -3.234633
 H    -3.754923     3.648316    -3.599190
 H    -4.062889     1.962480    -4.065886
 H    -4.523307     2.546669    -2.447559
 C     1.846292    -0.278817    -0.784061
 C     2.821252    -0.923782    -0.013972
 C     2.115071     0.093125    -2.106659
 C     4.083268    -1.155278    -0.544961
 H     2.584772    -1.249342     0.989589
 C     3.376619    -0.122654    -2.644279
 H     1.339653     0.576905    -2.688218
 H     1.472067     0.916716     1.550272
 H     5.342666     2.623956    -1.483935
 C     4.341473     2.762185    -1.083309
 C     1.766455     3.126232    -0.070632
 C     4.033673     2.245424     0.175186
 C     3.381727     3.442575    -1.832554
 C     2.089831     3.628622    -1.320417
 C     2.727931     2.426832     0.691982
 H     3.637675     3.824376    -2.816577
 H     1.334520     4.151842    -1.895544
 H     0.761368     3.251434     0.320119
 C     5.097103     1.550119     0.986101
 H     5.675294     0.875627     0.342219
 H     5.823377     2.309014     1.322341
 C     2.328199     1.792512     1.945518
 H     1.602977     2.353356     2.544331
 C     4.609781     0.803527     2.201896
 C     3.301664     1.006697     2.701341
 C     5.470421    -0.059798     2.883677
 H     6.474831    -0.219006     2.499219
 C     5.058411    -0.715321     4.042975
 H     5.738472    -1.391583     4.552167
 C     2.903234     0.352248     3.886544
 H     1.893529     0.507716     4.256196
 C     3.769000    -0.501031     4.551502
 H     3.446599    -1.008438     5.455255
 H     3.630416     0.184933    -3.650367
 H     4.860665    -1.635588     0.034272
 C     4.346659    -0.723834    -1.841231
 N     5.712215    -0.855709    -2.360140
 O     5.893344    -0.662116    -3.560480
 O     6.601898    -1.129966    -1.550611
  114
Cu(III)-OOC-C6H4(Cl)-DHA-TS
Cu     2.099172    -0.464153     0.062273
 N     3.782919    -1.125533    -0.603746
 O     5.122566     2.117594    -0.783524
 O     2.655271    -4.453888    -0.577253
 O     0.500744     0.067034     1.060340
 N     3.044577     1.266025    -0.139858
 N     1.656613    -2.412951    -0.035369
 O    -0.653784     0.193415    -0.836489
 C     4.750455    -0.237772    -0.818985
 C     3.911618    -2.438498    -0.773606
 C     2.273789     2.730305    -2.537810
 H     2.714306     1.735105    -2.445196
 C     4.329394     1.195614    -0.571324
 C     2.442873     2.536847     0.009039
 C     2.658476    -3.224922    -0.451727
 C     2.059349     3.272913    -1.133953
 C     5.996212    -0.678504    -1.256142
 H     6.781643     0.046724    -1.434568
 C     1.488323     4.537843    -0.955547
 H     1.204842     5.121572    -1.827480
 C     6.174315    -2.054072    -1.449451
 H     7.135589    -2.427556    -1.790456
 C     1.641734     4.313560     1.438995
 H     1.486655     4.729097     2.430394
 C     5.128779    -2.954271    -1.209727
 H     5.230616    -4.024267    -1.348944
 C     2.207163     3.042194     1.306404
 C     0.390691    -2.947311     0.291809
 C    -0.546063    -3.238984    -0.727560
 C     1.291440     5.065903     0.318429
 H     0.857521     6.054901     0.438674
 C     0.051424    -3.112487     1.657982
 C    -0.192357    -3.072534    -2.196167
 H     0.710595    -2.456105    -2.244332
 C     3.266121     3.602981    -3.322946
 H     2.875486     4.616765    -3.473138
 H     4.212243     3.672378    -2.779020
 H     3.460592     3.169440    -4.311512
 C     0.939841     2.552671    -3.281885
 H     0.305286     1.838235    -2.747783
 H     0.397863     3.502196    -3.374732
 H     1.111755     2.167629    -4.294352
 C     2.636750     2.238506     2.521138
 H     2.622781     1.184523     2.230246
 C    -1.801000    -3.732257    -0.356855
 H    -2.526803    -3.978257    -1.126366
 C     0.135657    -4.440854    -2.822491
 H     0.456684    -4.320207    -3.864779
 H     0.933002    -4.936603    -2.262950
 H    -0.749219    -5.089567    -2.814985
 C    -2.141890    -3.902794     0.982318
 H    -3.128823    -4.270454     1.248519
 C    -0.595742     0.053982     0.438570
 C     1.089776    -2.832515     2.730792
 H     1.730813    -2.028129     2.355783
 C    -1.220417    -3.586436     1.980261
 H    -1.499296    -3.712170     3.021157
 C     1.688607     2.391385     3.717248
 H     0.651855     2.196176     3.420891
 H     1.959334     1.680946     4.506561
 H     1.733436     3.395739     4.155291
 C    -1.286081    -2.342336    -2.990353
 H    -1.502632    -1.366994    -2.547908
 H    -0.957017    -2.183319    -4.024522
 H    -2.219180    -2.916414    -3.031702
 C     0.495057    -2.360492     4.062919
 H    -0.062705    -3.157944     4.568182
 H     1.298539    -2.049173     4.740227
 H    -0.180562    -1.512271     3.918016
 C     1.978328    -4.075566     2.936615
 H     2.402263    -4.425310     1.991475
 H     2.797749    -3.853855     3.631746
 H     1.386913    -4.896830     3.359876
 C     4.087355     2.591344     2.899163
 H     4.155680     3.635817     3.227341
 H     4.443772     1.952936     3.717116
 H     4.754636     2.468072     2.040568
 C    -1.844156    -0.170774     1.213311
 C    -2.932731    -0.787344     0.586609
 C    -1.902680     0.168313     2.568982
 C    -4.064064    -1.073173     1.342877
 H    -2.873884    -1.079260    -0.452460
 C    -3.058038    -0.096523     3.296391
 H    -1.043574     0.638288     3.032228
 C    -4.147284    -0.728242     2.689960
 H    -5.043562    -0.959993     3.254928
 H    -1.671975     1.027586    -1.204321
 H    -5.081552     2.772977     2.248140
 C    -4.126252     2.901367     1.745537
 C    -1.664973     3.229176     0.474180
 C    -3.968577     2.412935     0.448331
 C    -3.075044     3.537892     2.404351
 C    -1.839952     3.706581     1.762434
 C    -2.721400     2.577967    -0.198261
 H    -3.214667     3.899385     3.419059
 H    -1.014517     4.196645     2.266373
 H    -0.704947     3.337262    -0.019846
 C    -5.126851     1.752835    -0.255536
 H    -5.582018     1.009486     0.410386
 H    -5.913380     2.508268    -0.415084
 C    -2.472313     1.967947    -1.502015
 H    -1.768824     2.510657    -2.140988
 C    -4.815966     1.107536    -1.582782
 C    -3.558026     1.284134    -2.202300
 C    -5.794941     0.358051    -2.239202
 H    -6.761085     0.216446    -1.762511
 C    -5.545330    -0.214652    -3.484446
 H    -6.315640    -0.804461    -3.972139
 C    -3.320017     0.709313    -3.469094
 H    -2.344256     0.841445    -3.928375
 C    -4.300906    -0.033075    -4.105663
 H    -4.104034    -0.478977    -5.075593
 H    -3.115019     0.176740     4.345456
Cl    -5.411721    -1.907245     0.582752
  114
Cu(III)-OOC-C6H5-DHA-TS 
Cu     1.961356    -0.271362     0.070524
 N     3.722365    -0.706550    -0.588626
 O     4.582188     2.685824    -0.892898
 O     3.085426    -4.159865    -0.454555
 O     0.315817     0.046249     1.079632
 N     2.648536     1.570069    -0.204555
 N     1.807271    -2.267281     0.036251
 O    -0.871088    -0.033626    -0.797650
 C     4.551537     0.302726    -0.841905
 C     4.039668    -1.992098    -0.715875
 C     1.656041     2.804328    -2.648115
 H     2.222505     1.879340    -2.518289
 C     3.929519     1.668053    -0.641935
 C     1.879989     2.752702    -0.099059
 C     2.913615    -2.939705    -0.362773
 C     1.389694     3.379265    -1.266170
 C     5.846678     0.031678    -1.273774
 H     6.517957     0.856452    -1.483058
 C     0.662566     4.567352    -1.133620
 H     0.293822     5.067976    -2.025094
 C     6.221308    -1.309408    -1.422055
 H     7.225375    -1.551896    -1.758062
 C     0.877750     4.477893     1.264833
 H     0.685515     4.916868     2.239532
 C     5.317101    -2.341847    -1.144162
 H     5.571148    -3.390236    -1.248967
 C     1.597768     3.282990     1.178532
 C     0.628435    -2.966647     0.374653
 C    -0.254985    -3.404051    -0.640148
 C     0.418223     5.125874     0.118906
 H    -0.136848     6.056267     0.203250
 C     0.311976    -3.153060     1.743232
 C     0.075052    -3.210698    -2.110871
 H     0.876918    -2.468133    -2.167876
 C     2.518261     3.759864    -3.488688
 H     1.997743     4.706561    -3.677889
 H     3.453361     3.976832    -2.964829
 H     2.756250     3.309059    -4.459904
 C     0.347491     2.423214    -3.360102
 H    -0.183731     1.659140    -2.783728
 H    -0.313052     3.290371    -3.485297
 H     0.555510     2.016778    -4.357344
 C     2.140530     2.596628     2.419606
 H     2.266878     1.539093     2.171716
 C    -1.427867    -4.064293    -0.261970
 H    -2.106637    -4.425658    -1.029180
 C     0.603903    -4.524430    -2.716183
 H     0.906651    -4.373242    -3.759986
 H     1.463915    -4.888775    -2.148488
 H    -0.175279    -5.296848    -2.699522
 C    -1.744275    -4.258149     1.079828
 H    -2.667646    -4.760566     1.354848
 C    -0.781602    -0.126984     0.481354
 C     1.295101    -2.706354     2.811451
 H     1.814546    -1.825304     2.421016
 C    -0.880518    -3.796879     2.072961
 H    -1.143205    -3.941282     3.115567
 C     1.187531     2.670565     3.619438
 H     0.186600     2.318932     3.345224
 H     1.559950     2.041966     4.436309
 H     1.094208     3.690462     4.011680
 C    -1.112213    -2.661630    -2.916382
 H    -1.477726    -1.728774    -2.480556
 H    -0.804820    -2.461720    -3.950190
 H    -1.946120    -3.372389    -2.957905
 C     0.632116    -2.299388     4.132876
 H     0.196534    -3.160035     4.654466
 H     1.378473    -1.859155     4.804058
 H    -0.161108    -1.563814     3.969633
 C     2.352431    -3.804169     3.043303
 H     2.826518    -4.107761     2.106083
 H     3.128294    -3.453195     3.735196
 H     1.883626    -4.693621     3.482186
 C     3.532410     3.157794     2.765040
 H     3.460550     4.214357     3.051205
 H     3.978280     2.607365     3.602835
 H     4.203772     3.091668     1.903331
 C    -1.982404    -0.477833     1.278847
 C    -3.002477    -1.238893     0.695439
 C    -2.069112    -0.099453     2.624164
 C    -4.101043    -1.627045     1.459766
 H    -2.909495    -1.555089    -0.335361
 C    -3.180191    -0.466374     3.375473
 H    -1.266096     0.484030     3.059710
 C    -4.195305    -1.235752     2.795462
 H    -5.054007    -1.534862     3.390267
 H    -2.005182     0.642690    -1.167763
 H    -5.541668     2.129918     2.298555
 C    -4.619336     2.345291     1.765137
 C    -2.241466     2.896032     0.414617
 C    -4.430145     1.812898     0.489960
 C    -3.639000     3.134916     2.364180
 C    -2.446576     3.415150     1.682082
 C    -3.225463     2.089695    -0.197336
 H    -3.799409     3.528484     3.363744
 H    -1.675971     4.024853     2.139471
 H    -1.310879     3.090808    -0.108222
 C    -5.516244     0.985043    -0.147640
 H    -5.866238     0.238662     0.576063
 H    -6.386681     1.634624    -0.335531
 C    -2.932339     1.448179    -1.477271
 H    -2.331179     2.047732    -2.168159
 C    -5.151793     0.297532    -1.439629
 C    -3.940568     0.592013    -2.104579
 C    -6.040230    -0.611309    -2.020314
 H    -6.974803    -0.836892    -1.512026
 C    -5.746845    -1.226990    -3.235479
 H    -6.446376    -1.938035    -3.664904
 C    -3.660076    -0.026561    -3.340804
 H    -2.720026     0.198586    -3.836789
 C    -4.550456    -0.927716    -3.902535
 H    -4.318299    -1.404804    -4.849567
 H    -3.255253    -0.161128     4.414877
 H    -4.877452    -2.239237     1.010155
  118
Cu(III)-OOC-C6H4(OMe)-DHA-TS 
Cu    -2.125577    -0.373541    -0.171749
 N    -3.929441    -0.883991     0.290946
 O    -5.021521     2.454761     0.234219
 O    -3.081707    -4.290008     0.475154
 O    -0.384371    -0.010375    -0.982219
 N    -2.952002     1.431098    -0.122934
 N    -1.862739    -2.349385     0.021302
 O     0.551078     0.094666     1.032486
 C    -4.842224     0.081206     0.365788
 C    -4.184731    -2.177482     0.468427
 C    -2.362522     2.911412     2.314701
 H    -2.856507     1.944991     2.191840
 C    -4.281929     1.469825     0.143739
 C    -2.249271     2.653854    -0.228799
 C    -2.969497    -3.068568     0.323668
 C    -1.954065     3.399083     0.933987
 C    -6.164110    -0.248349     0.651230
 H    -6.904135     0.540918     0.715144
 C    -1.287229     4.621446     0.795412
 H    -1.068432     5.211755     1.681450
 C    -6.475384    -1.599476     0.847193
 H    -7.498447    -1.887132     1.071916
 C    -1.180618     4.337218    -1.594916
 H    -0.888502     4.713806    -2.570953
 C    -5.484073    -2.584390     0.757953
 H    -5.687800    -3.638826     0.903914
 C    -1.833740     3.105074    -1.500423
 C    -0.610186    -2.985130    -0.124842
 C     0.166026    -3.298163     1.015540
 C    -0.914247     5.099935    -0.458455
 H    -0.408817     6.057599    -0.549590
 C    -0.112571    -3.224141    -1.429374
 C    -0.359578    -3.048806     2.419370
 H    -1.205063    -2.359676     2.330271
 C    -3.375478     3.868373     2.963328
 H    -2.936407     4.858272     3.137396
 H    -4.246926     3.984719     2.312954
 H    -3.709749     3.475817     3.931464
 C    -1.135638     2.667992     3.209077
 H    -0.495413     1.899118     2.764882
 H    -0.544073     3.582424     3.342959
 H    -1.445247     2.323314     4.203222
 C    -2.166839     2.290977    -2.738264
 H    -2.259110     1.248665    -2.421066
 C     1.419970    -3.887270     0.826028
 H     2.020282    -4.152102     1.691666
 C    -0.882122    -4.361039     3.033561
 H    -1.324276    -4.175279     4.020536
 H    -1.639218    -4.811886     2.386884
 H    -0.062202    -5.079090     3.161008
 C     1.915646    -4.130314    -0.451702
 H     2.899528    -4.573336    -0.579394
 C     0.636043    -0.078930    -0.240524
 C    -0.980857    -2.911274    -2.635774
 H    -1.601066    -2.049322    -2.369485
 C     1.153420    -3.792519    -1.569744
 H     1.554149    -3.974404    -2.561442
 C    -1.071688     2.342491    -3.811266
 H    -0.095273     2.087294    -3.384465
 H    -1.293856     1.627400    -4.611587
 H    -0.992125     3.333462    -4.274357
 C     0.679513    -2.379575     3.331604
 H     1.043525    -1.450164     2.887280
 H     0.229489    -2.143788     4.303789
 H     1.540607    -3.030943     3.522868
 C    -0.185290    -2.532632    -3.890840
 H     0.366924    -3.387751    -4.298892
 H    -0.868372    -2.185626    -4.674680
 H     0.531991    -1.733656    -3.680481
 C    -1.927535    -4.093812    -2.922200
 H    -2.494970    -4.376469    -2.031430
 H    -2.631511    -3.840112    -3.724726
 H    -1.350845    -4.970847    -3.241335
 C    -3.533371     2.723424    -3.301258
 H    -3.489951     3.758076    -3.663255
 H    -3.831302     2.081244    -4.139475
 H    -4.306320     2.673897    -2.528124
 C     1.946170    -0.384023    -0.847987
 C     2.945018    -1.016062    -0.089490
 C     2.189376    -0.088396    -2.192347
 C     4.162094    -1.337590    -0.665872
 H     2.744445    -1.282531     0.939984
 C     3.416608    -0.384031    -2.774162
 H     1.410778     0.391533    -2.774092
 C     4.412219    -1.008795    -2.006083
 H     1.580728     0.885249     1.487714
 H     5.462235     2.422685    -1.585352
 C     4.460597     2.595535    -1.199160
 C     1.886384     3.040333    -0.222132
 C     4.132796     2.126996     0.073062
 C     3.521679     3.270422    -1.978070
 C     2.229727     3.497321    -1.483805
 C     2.828208     2.350117     0.571479
 H     3.792546     3.616420    -2.971514
 H     1.490292     4.017659    -2.081491
 H     0.881001     3.193750     0.156037
 C     5.175617     1.428152     0.907010
 H     5.674463     0.668111     0.292720
 H     5.963987     2.155121     1.161834
 C     2.405858     1.771979     1.846296
 H     1.685328     2.374440     2.408642
 C     4.684286     0.796087     2.185024
 C     3.376148     1.036293     2.660658
 C     5.544370    -0.004724     2.941113
 H     6.552528    -0.189226     2.577558
 C     5.129553    -0.565625     4.147295
 H     5.810051    -1.193617     4.714658
 C     2.971448     0.474885     3.889579
 H     1.958864     0.656336     4.239097
 C     3.835445    -0.318989     4.627040
 H     3.508168    -0.753976     5.566236
 H     3.591723    -0.124458    -3.810811
 H     4.936124    -1.844985    -0.099872
 O     5.649969    -1.327591    -2.469444
 C     5.951464    -1.044053    -3.827852
 H     5.891713     0.032317    -4.034596
 H     6.974889    -1.387492    -3.984886
 H     5.277657    -1.580321    -4.507536
