63
[Zn(Me-bpa)2]2+ cis-fac
Zn     0.000089    -0.000113    -0.207583
 N    -1.267987    -1.240751    -1.613729
 N    -1.790804     1.262711    -0.379982
 N     1.791823    -1.262248    -0.381102
 N    -1.356334    -1.092589     1.239769
 N     1.268763     1.242204    -1.612417
 N     1.355237     1.090724     1.240189
 C    -0.567744    -1.801859    -2.783198
 C    -1.708346    -2.375153    -0.776332
 C    -2.403935    -0.412382    -2.057725
 H    -2.499618    -2.938488    -1.281273
 H    -0.845157    -3.033773    -0.649057
 C    -2.173640    -1.931738     0.585558
 H    -3.288227    -1.030209    -2.246154
 C    -2.767056     0.718820    -1.115444
 H    -2.119902     0.049117    -3.006684
 H    -1.231273    -2.468990    -3.346223
 H    -0.239005    -1.000100    -3.438542
 H     0.299987    -2.366829    -2.445128
 C     0.569013     1.804366    -2.781710
 C     1.708520     2.375911    -0.773812
 C     2.405138     0.414637    -2.056832
 H     1.232670     2.472342    -3.343588
 H     0.240933     1.003229    -3.438145
 H    -0.299106     2.368698    -2.443557
 H     3.289268     1.032936    -2.244493
 C     2.768291    -0.717273    -1.115458
 H     2.121516    -0.046158    -3.006260
 H     2.500119     2.939738    -1.277690
 H     0.845231     3.034397    -0.646515
 C     2.172784     1.931157     0.587963
 C    -2.054682     2.320462     0.397570
 C    -3.315540     2.895498     0.468002
 C    -4.340336     2.329200    -0.288364
 C    -4.065631     1.224699    -1.087328
 H    -1.225858     2.704459     0.980911
 H    -3.488044     3.752906     1.104360
 H    -5.341386     2.740199    -0.251973
 H    -4.838385     0.756621    -1.683848
 C    -1.726535    -0.643515     2.444344
 C    -2.907114    -1.036163     3.064921
 C    -3.746377    -1.919497     2.393479
 C    -3.377119    -2.368641     1.128400
 H    -1.067162     0.069584     2.921274
 H    -3.159386    -0.645414     4.041381
 H    -4.679563    -2.241338     2.838468
 H    -4.010877    -3.037716     0.560666
 C     1.724437     0.640101     2.444506
 C     2.904194     1.032438     3.066812
 C     3.743669     1.917181     2.397465
 C     3.375468     2.367926     1.132651
 H     1.064893    -0.073968     2.919730
 H     3.155693     0.640394     4.042955
 H     4.676236     2.238864     2.843863
 H     4.009435     3.038152     0.566507
 C     2.055629    -2.320785     0.395405
 C     3.316647    -2.895464     0.465941
 C     4.341691    -2.327939    -0.289162
 C     4.067047    -1.222673    -1.087093
 H     1.226613    -2.705692     0.977876
 H     3.489080    -3.753534     1.101430
 H     5.342878    -2.738590    -0.252599
 H     4.839985    -0.753679    -1.682653
63
[Zn(Me-bpa)2]2+ trans-fac
Zn    -0.089755     0.000005    -0.000133
 N     0.137809     1.682465     1.551637
 N    -1.759380     1.418832    -0.480242
 N     1.618855    -1.373963     0.693550
 N     1.618872     1.373884    -0.693511
 N    -1.759337    -1.418910     0.480553
 N     0.137784    -1.682494    -1.551637
 C    -0.446947     1.340839     2.856849
 C     1.576553     1.931026     1.680556
 C    -0.524896     2.880502     1.010887
 H     0.154658     3.381510     0.317932
 C    -1.780487     2.541538     0.248304
 H    -0.750855     3.587626     1.815288
 H     1.765271     2.866217     2.221185
 H     2.017842     1.123872     2.266528
 C     2.231888     2.002039     0.320120
 H    -0.192558     2.099419     3.606489
 H    -1.531186     1.296836     2.760863
 H    -0.081253     0.369201     3.185934
 C    -0.446964    -1.340960    -2.856879
 C     1.576524    -1.931118    -1.680533
 C    -0.524956    -2.880484    -1.010793
 H    -0.192609    -2.099624    -3.606443
 H    -1.531197    -1.296902    -2.760889
 H    -0.081239    -0.369369    -3.186063
 H     1.765192    -2.866351    -2.221105
 H     2.017849    -1.124021    -2.266556
 C     2.231876    -2.002085    -0.320096
 H     0.154597    -3.381438    -0.317799
 C    -1.780553    -2.541471    -0.248232
 H    -0.750911    -3.587656    -1.815149
 C    -2.826711    -1.112009     1.230250
 C    -3.956652    -1.915562     1.293352
 C    -3.985131    -3.077803     0.525507
 C    -2.882967    -3.393532    -0.260514
 H    -2.772655    -0.186879     1.788663
 H    -4.791986    -1.627730     1.917121
 H    -4.854393    -3.723165     0.534244
 H    -2.866475    -4.282436    -0.878126
 C     2.134050    -1.492813     1.925415
 C     3.301867    -2.193927     2.192903
 C     3.961379    -2.809306     1.131496
 C     3.408878    -2.725683    -0.140761
 H     1.586615    -1.013699     2.725624
 H     3.674591    -2.256797     3.206188
 H     4.876770    -3.363470     1.296909
 H     3.865783    -3.221431    -0.987877
 C    -2.826758     1.111907    -1.229939
 C    -3.956585     1.915594    -1.293271
 C    -3.984943     3.078008    -0.525677
 C    -2.882790     3.393749     0.260344
 H    -2.772798     0.186648    -1.788146
 H    -4.791926     1.627742    -1.917020
 H    -4.854115     3.723489    -0.534604
 H    -2.866219     4.282778     0.877773
 C     2.134039     1.492761    -1.925390
 C     3.301810     2.193941    -2.192902
 C     3.961310     2.809362    -1.131513
 C     3.408844     2.725702     0.140755
 H     1.586634     1.013607    -2.725592
 H     3.674510     2.256827    -3.206194
 H     4.876667     3.363578    -1.296946
 H     3.865737     3.221471     0.987866
63
[Zn(Me-bpa)2]2+ mer
Zn    -0.046115    -0.000006     0.000000
 N     0.146269    -0.926130     2.091012
 N    -1.656638    -1.601711     0.154338
 N     1.560314     1.190580     1.119253
 N    -1.656542     1.601765    -0.154411
 N     1.560318    -1.190658    -1.119194
 N     0.146422     0.926129    -2.090998
 C     1.559335    -0.837995     2.459404
 C    -0.672442    -0.129555     3.022225
 C    -0.334978    -2.307702     2.077525
 H    -0.455080    -0.417494     4.057648
 H    -0.467894     0.933250     2.893791
 H    -1.727201    -0.311965     2.823430
 H    -0.578158    -2.651468     3.088990
 C    -1.553564    -2.442090     1.191673
 H     0.454308    -2.957102     1.697284
 H     1.712910    -1.076394     3.518080
 H     2.118089    -1.563995     1.864891
 C     2.086929     0.547399     2.171103
 C     1.559501     0.837938    -2.459312
 C    -0.672270     0.129600    -3.022267
 C    -0.334749     2.307727    -2.077514
 H     1.713144     1.076352    -3.517975
 H     2.118251     1.563901    -1.864749
 C     2.087012    -0.547488    -2.171012
 H    -0.577863     2.651526    -3.088984
 C    -1.553367     2.442167    -1.191717
 H     0.454556     2.957079    -1.697221
 H    -0.454851     0.417554    -4.057673
 H    -0.467762    -0.933215    -2.893848
 H    -1.727033     0.312038    -2.823518
 C    -2.721582    -1.699209    -0.653401
 C    -3.718270    -2.648030    -0.474176
 C    -3.608334    -3.528099     0.600179
 C    -2.514256    -3.418201     1.449860
 H    -2.777098    -0.986376    -1.464183
 H    -4.557855    -2.686042    -1.154840
 H    -4.368684    -4.277671     0.779348
 H    -2.399664    -4.068108     2.308158
 C     1.997586     2.425370     0.840521
 C     2.986205     3.063625     1.577512
 C     3.542279     2.389343     2.660924
 C     3.078700     1.114625     2.966832
 H     1.537825     2.922840    -0.000451
 H     3.299996     4.062678     1.307185
 H     4.312757     2.852827     3.264212
 H     3.466081     0.561884     3.813213
 C    -2.513985     3.418348    -1.449917
 C    -3.608091     3.528295    -0.600280
 C    -3.718130     2.648205     0.474048
 C    -2.721513     1.699315     0.653288
 H    -2.399313     4.068273    -2.308191
 H    -4.368384     4.277923    -0.779458
 H    -4.557740     2.686255     1.154679
 H    -2.777110     0.986465     1.464048
 C     3.078775    -1.114757    -2.966719
 C     3.542258    -2.389512    -2.660828
 C     2.986095    -3.063789    -1.577459
 C     1.997492    -2.425490    -0.840486
 H     3.466216    -0.562022    -3.813077
 H     4.312722    -2.853033    -3.264107
 H     3.299803    -4.062874    -1.307156
 H     1.537657    -2.922963     0.000442
65
[Zn(Me-terpy)2]2+ mer
Zn     0.000684     0.264567    -0.009177
 N    -2.117796    -0.023097    -0.357183
 N    -0.173878    -1.316274    -1.595265
 N     0.170002    -1.301103     1.599326
 N    -1.061052     1.739223     1.284390
 N     1.066048     1.733924    -1.296741
 N     2.118259    -0.021080     0.355240
 C    -3.000613     0.695511     0.337573
 C    -2.521147    -0.971587    -1.206745
 C    -1.423212    -1.687418    -1.921885
 C    -2.402432     1.716233     1.247347
 C     2.518592    -0.959733     1.216900
 C     3.003072     0.686663    -0.347932
 C     1.418219    -1.662328     1.941194
 C     2.407492     1.701299    -1.266258
 C     0.441944     2.609772    -2.085254
 C     1.131442     3.507293    -2.893879
 C     2.521623     3.479993    -2.867486
 C     3.173825     2.566469    -2.043689
 H    -0.641347     2.587015    -2.063267
 H     0.589513     4.202872    -3.519859
 H     3.097480     4.162331    -3.479428
 H     4.253334     2.538047    -2.011505
 C    -0.866623    -1.881572     2.205871
 C    -0.715141    -2.854882     3.188010
 C     0.574255    -3.231028     3.545883
 C     1.659202    -2.628398     2.915855
 H    -1.851448    -1.556172     1.894666
 H    -1.585690    -3.297234     3.652421
 H     0.739113    -3.982774     4.306929
 H     2.666658    -2.907036     3.188726
 C     0.860975    -1.908687    -2.193308
 C     0.706248    -2.906605    -3.149875
 C    -0.584323    -3.293430    -3.491872
 C    -1.667296    -2.676813    -2.871896
 H     1.846541    -1.572613    -1.896022
 H     1.575173    -3.358767    -3.607812
 H    -0.751671    -4.064192    -4.233101
 H    -2.675519    -2.963632    -3.132974
 C    -0.434701     2.617048     2.068805
 C    -1.121759     3.526403     2.866308
 C    -2.511931     3.509712     2.832159
 C    -3.166531     2.593881     2.012919
 H     0.648497     2.586107     2.053064
 H    -0.577949     4.223018     3.489498
 H    -3.085920     4.201929     3.434686
 H    -4.246036     2.573465     1.975478
 C     3.869052    -1.239383     1.397392
 C     4.372109     0.464951    -0.218032
 C     4.817992    -0.518013     0.666499
 H     4.199226    -2.005377     2.085565
 H     5.090957     1.032875    -0.791847
 C     6.281582    -0.803742     0.838218
 H     6.884743    -0.170831     0.187967
 H     6.580636    -0.629867     1.874460
 H     6.491828    -1.850194     0.606409
 C    -4.370319     0.477256     0.208817
 C    -3.872299    -1.249550    -1.384041
 C    -4.819222    -0.514725    -0.664071
 H    -5.087627     1.054460     0.775263
 H    -4.204537    -2.023066    -2.062728
 C    -6.283846    -0.794755    -0.836064
 H    -6.884044    -0.167443    -0.177705
 H    -6.583828    -0.606860    -1.869707
 H    -6.497031    -1.843246    -0.617011
47
[Zn(Me-deta)2]2+ cis-fac
Zn    -0.002945    -0.067252    -0.320659
 N    -1.921181     0.450160     0.807748
 N    -0.655653    -2.071595     0.335353
 N     0.662842     2.026918    -0.555983
 N    -1.479182     0.113107    -1.999651
 N     1.926649    -0.073351     0.919702
 N     1.468539    -0.939744    -1.771806
 C    -1.732354     1.281279     2.005980
 C    -2.699636     1.224078    -0.176419
 C    -2.580554    -0.818075     1.190442
 H    -3.702625     1.436914     0.216060
 H    -2.182415     2.176926    -0.314072
 C    -2.817430     0.520583    -1.521057
 H    -3.670498    -0.715397     1.133382
 C    -2.127678    -2.029295     0.376041
 H    -2.323207    -1.013605     2.233258
 H    -2.696126     1.521177     2.473333
 H    -1.115383     0.749274     2.727655
 H    -1.237520     2.213717     1.735561
 H    -2.547683    -2.924065     0.841963
 H    -2.485467    -1.995330    -0.650220
 H    -3.304449     1.197038    -2.226086
 H    -3.446522    -0.363353    -1.435482
 H    -0.346114    -2.810664    -0.289433
 H    -0.295477    -2.309664     1.255888
 H    -1.548493    -0.721366    -2.575192
 H    -1.093725     0.835900    -2.601551
 C     1.736131    -0.330241     2.354691
 C     2.701266    -1.188037     0.343989
 C     2.586657     1.238235     0.740377
 H     2.700021    -0.369832     2.878552
 H     1.132302     0.463390     2.790670
 H     1.225916    -1.282700     2.496503
 H     3.676517     1.121554     0.730955
 C     2.134368     2.000148    -0.504352
 H     2.329104     1.849750     1.607263
 H     3.707501    -1.216971     0.782640
 H     2.187191    -2.112073     0.620962
 C     2.809372    -1.113441    -1.172858
 H     3.291787    -2.024667    -1.531966
 H     3.439055    -0.277232    -1.471326
 H     2.557211     3.006614    -0.455159
 H     2.489193     1.538086    -1.422489
 H     1.079072    -1.846853    -2.014016
 H     1.537776    -0.425610    -2.645144
 H     0.350859     2.444719    -1.428212
 H     0.305607     2.622008     0.186931
47
[Zn(Me-deta)2]2+ trans-fac
Zn    -0.009632    -0.009556     0.000580
 N    -0.004251    -0.001560     2.220359
 N     2.192458    -0.001063     0.322165
 N    -2.256537    -0.071431    -0.281612
 N    -0.074005    -2.234560     0.421527
 N    -0.001203     2.169046    -0.453701
 N    -0.136044    -0.137292    -2.211933
 C    -0.770003     1.125115     2.777574
 C    -0.660657    -1.260947     2.621631
 C     1.405883     0.090309     2.659405
 H     1.526609    -0.365523     3.649381
 C     2.417243    -0.516838     1.685457
 H     1.639637     1.152732     2.753094
 H    -0.554202    -1.414138     3.703075
 H    -1.725022    -1.146252     2.404648
 C    -0.133786    -2.485199     1.879702
 H    -0.784409     1.089381     3.873913
 H    -0.319469     2.065208     2.460984
 H    -1.796036     1.084874     2.409866
 H     3.417182    -0.269217     2.050609
 H     2.347416    -1.599991     1.643334
 H    -0.790212    -3.327237     2.107400
 H     0.858899    -2.751888     2.234155
 H     0.711925    -2.731954     0.014499
 H    -0.904902    -2.610453    -0.025555
 H     2.715955    -0.557248    -0.346828
 H     2.552688     0.946956     0.248641
 C     0.948042    -0.948993    -2.788261
 C    -1.423131    -0.800898    -2.496531
 C    -0.058514     1.242750    -2.740291
 H     0.845844    -1.028630    -3.877599
 H     1.909504    -0.492005    -2.556451
 H     0.921134    -1.950566    -2.357332
 H    -1.640602    -0.757548    -3.571309
 H    -1.304821    -1.851689    -2.222758
 C    -2.595559    -0.215428    -1.715836
 H    -0.572391     1.309610    -3.706662
 C    -0.596563     2.318168    -1.794754
 H     0.998307     1.457198    -2.911474
 H    -3.455531    -0.873875    -1.852463
 H    -2.874581     0.757430    -2.113161
 H    -0.362649     3.291259    -2.233970
 H    -1.675748     2.264555    -1.683655
 H    -2.721462     0.743591     0.106129
 H    -2.611930    -0.869307     0.236710
 H     0.952672     2.521190    -0.459055
 H    -0.511212     2.738580     0.214481
47
[Zn(Me-deta)2]2+ mer
Zn    -0.000248     0.000362     0.000004
 N    -0.010978     0.022621     2.205615
 N     2.202384    -0.105791     0.420016
 N    -2.187341     0.494917     0.393442
 N    -0.634243    -2.117864    -0.387852
 N     0.273801     2.218573    -0.432653
 N     0.012433    -0.024650    -2.205568
 C    -1.155865     0.859372     2.599488
 C    -0.118570    -1.323555     2.785858
 C     1.271474     0.642531     2.578907
 H    -0.033009    -1.277082     3.878865
 H    -1.074564    -1.772708     2.524563
 H     0.667750    -1.966838     2.394106
 H     1.418993     0.605927     3.665637
 C     2.442970    -0.041216     1.877523
 H     1.233130     1.691477     2.276847
 H    -1.324350     0.804547     3.682124
 H    -0.913097     1.893838     2.344223
 C    -2.422130     0.450429     1.852698
 H     3.356175     0.511254     2.106402
 H     2.574452    -1.056482     2.247514
 H    -3.234601     1.116974     2.149233
 H    -2.718240    -0.563596     2.117814
 H     2.664730    -0.917484     0.023306
 H     2.614973     0.702883    -0.036526
 H    -2.400799     1.424146     0.042661
 H    -2.832282    -0.132559    -0.077528
 C    -0.385794     1.326797    -2.631077
 C     1.324331    -0.386220    -2.761121
 C    -0.997012    -1.031696    -2.573265
 H    -0.262831     1.446180    -3.714646
 H    -1.445085     1.450194    -2.392555
 C     0.414436     2.396594    -1.893839
 H    -0.997281    -1.203898    -3.656976
 C    -0.756015    -2.350928    -1.842923
 H    -1.976172    -0.637779    -2.292065
 H     1.266708    -0.472325    -3.853554
 H     2.064836     0.368504    -2.504253
 H     1.660802    -1.335076    -2.346341
 H     0.063565     3.379733    -2.214231
 H     1.472525     2.330095    -2.143322
 H    -1.579911    -3.030044    -2.069968
 H     0.161067    -2.822580    -2.191419
 H     1.074943     2.624545     0.041527
 H    -0.534467     2.738185    -0.102831
 H    -1.540645    -2.226297     0.058571
 H    -0.030432    -2.818010     0.030713
32
[Zn(Me-bpa)]2+ fac
Zn     0.127480    -0.111251     0.022139
 N     0.078164    -0.048870     2.260777
 N     2.244390     0.006661     0.439932
 N     0.217953    -2.226350     0.457374
 C    -0.942878     0.882454     2.780258
 C    -0.228090    -1.419882     2.709567
 C     1.416801     0.390940     2.695963
 H     0.163586    -1.595587     3.715110
 H    -1.315352    -1.515269     2.755410
 C     0.267288    -2.494383     1.768562
 H     1.637292     0.025043     3.702406
 C     2.526626    -0.005271     1.748999
 H     1.407503     1.482631     2.734295
 H    -0.942962     0.890914     3.875619
 H    -0.731178     1.885547     2.413619
 H    -1.923787     0.572416     2.423701
 C     3.211948    -0.249532    -0.450976
 C     4.517505    -0.522598    -0.068090
 C     4.816064    -0.546661     1.292399
 C     3.807601    -0.287624     2.214886
 H     2.922649    -0.236535    -1.493916
 H     5.271744    -0.719910    -0.817414
 H     5.820193    -0.769299     1.630561
 H     4.001091    -0.300346     3.279716
 C     0.560734    -3.172148    -0.427750
 C     0.962889    -4.441365    -0.036534
 C     1.026214    -4.724022     1.326082
 C     0.676837    -3.737487     2.242485
 H     0.511706    -2.894794    -1.472861
 H     1.227344    -5.179388    -0.781308
 H     1.348429    -5.698570     1.670512
 H     0.716436    -3.919304     3.308711
38
[Zn(Me-bpa)(MeCN)]2+ fac
Zn    -0.103066    -0.081226    -0.273450
 N     1.628847    -1.381357    -0.351151
 N    -1.307715    -1.119917     1.150088
 N     1.103619     1.054043    -1.700476
 N     1.066446     1.115834     1.132391
 C     0.314331     1.584267    -2.830745
 C     1.716093     2.174317    -0.957492
 C     2.119394     0.110108    -2.209423
 H     0.955273     2.135260    -3.527070
 H    -0.159164     0.755650    -3.354947
 H    -0.456556     2.250148    -2.446318
 H     2.984576     0.650512    -2.603612
 C     2.566789    -0.906428    -1.182725
 H     1.664702    -0.443648    -3.033893
 H     2.638799     2.499466    -1.445661
 H     1.011296     3.008168    -0.986109
 C     1.978430     1.866096     0.499659
 C     1.200716     0.878802     2.442739
 C     2.255262     1.391768     3.186212
 C     3.211965     2.163777     2.531461
 C     3.074736     2.403136     1.167350
 H     0.441601     0.256979     2.900987
 H     2.325719     1.179530     4.244271
 H     4.056520     2.569648     3.073977
 H     3.799788     2.994240     0.622856
 C     1.946460    -2.341436     0.525303
 C     3.223151    -2.882181     0.602395
 C     4.204139    -2.387752    -0.253928
 C     3.873803    -1.382580    -1.157771
 H     1.153099    -2.678192     1.181105
 H     3.438832    -3.660914     1.321069
 H     5.213998    -2.775886    -0.214975
 H     4.608935    -0.969733    -1.836496
 C    -1.949687    -1.700454     1.909036
 C    -2.752513    -2.434888     2.871014
 H    -2.292871    -3.407417     3.047470
 H    -2.796502    -1.870337     3.802331
 H    -3.757178    -2.566478     2.469336
44
[Zn(Me-bpa)(MeCN)2]2+ fac
Zn    -0.137712    -0.013976    -0.245057
 N    -1.793838     1.407634    -0.326795
 N     1.571915    -1.348271    -0.333632
 N    -1.235837    -1.194223     1.190108
 N     1.090422     1.097260    -1.689729
 N     1.078239     1.145268     1.141277
 C     0.343122     1.623588    -2.849523
 C     1.690836     2.223939    -0.946492
 C     2.115413     0.150013    -2.174120
 H     1.020217     2.123671    -3.550358
 H    -0.156071     0.799006    -3.356709
 H    -0.404452     2.335341    -2.505237
 H     2.996583     0.686970    -2.536607
 C     2.525963    -0.887472    -1.153560
 H     1.683343    -0.389853    -3.020058
 H     2.598751     2.575780    -1.444597
 H     0.965041     3.040778    -0.955553
 C     1.980023     1.903567     0.501882
 C     1.238034     0.891778     2.445624
 C     2.306219     1.395406     3.176295
 C     3.250987     2.175481     2.514220
 C     3.088219     2.432355     1.155967
 H     0.488518     0.262325     2.909498
 H     2.396667     1.168837     4.229845
 H     4.106228     2.573389     3.045798
 H     3.803790     3.029305     0.605382
 C     1.859532    -2.329808     0.529466
 C     3.119599    -2.908090     0.602821
 C     4.117843    -2.428501    -0.242237
 C     3.819561    -1.400416    -1.130781
 H     1.053763    -2.653236     1.176689
 H     3.309928    -3.703965     1.309777
 H     5.115908    -2.846481    -0.206686
 H     4.568540    -0.998202    -1.800772
 C    -1.881281    -1.779652     1.942839
 C    -2.691112    -2.518677     2.896364
 H    -2.141395    -3.401735     3.222124
 H    -2.905563    -1.878825     3.752375
 H    -3.622223    -2.818424     2.415423
 C    -2.604482     2.221275    -0.239531
 C    -3.622674     3.253142    -0.136500
 H    -4.455382     3.001241    -0.792963
 H    -3.969170     3.311256     0.895255
 H    -3.191288     4.208488    -0.435602
50
[Zn(Me-bpa)(MeCN)3]2+ fac
Zn    -0.145947    -0.025824    -0.279302
 N    -1.195994    -1.158272    -1.834617
 N    -1.766821     1.429317    -0.295204
 N     1.603635    -1.338780    -0.351438
 N    -1.192783    -1.189501     1.215916
 N     1.114739     1.104000    -1.701988
 N     1.069226     1.127872     1.136096
 C     0.388076     1.675057    -2.853429
 C     1.736770     2.204194    -0.937948
 C     2.120685     0.146419    -2.204821
 H     1.077021     2.207763    -3.518174
 H    -0.096086     0.873081    -3.408416
 H    -0.370134     2.368585    -2.494239
 H     2.994977     0.673887    -2.598026
 C     2.550203    -0.878657    -1.180718
 H     1.660397    -0.400587    -3.031482
 H     2.661823     2.534316    -1.419540
 H     1.036380     3.042958    -0.952092
 C     1.993502     1.872551     0.514086
 C     1.197243     0.881782     2.445113
 C     2.254500     1.376992     3.197351
 C     3.224345     2.140311     2.552204
 C     3.094573     2.390564     1.189384
 H     0.429050     0.266442     2.896891
 H     2.316919     1.157307     4.254440
 H     4.072129     2.531381     3.100659
 H     3.828572     2.976598     0.651297
 C     1.907126    -2.307995     0.519459
 C     3.173280    -2.874084     0.592639
 C     4.162681    -2.393947    -0.262100
 C     3.848997    -1.378608    -1.160285
 H     1.108679    -2.632157     1.175592
 H     3.374933    -3.659969     1.307692
 H     5.165369    -2.800759    -0.226287
 H     4.590604    -0.975748    -1.838074
 C    -1.850247    -1.797712     1.939895
 C    -2.677020    -2.567026     2.854551
 H    -2.125009    -3.449551     3.177901
 H    -2.924984    -1.948877     3.717294
 H    -3.589566    -2.869232     2.340665
 C    -1.767358    -1.827858    -2.577527
 C    -2.491528    -2.670102    -3.516003
 H    -3.374982    -2.136256    -3.866164
 H    -1.842998    -2.905382    -4.359734
 H    -2.790805    -3.589120    -3.012086
 C    -2.603468     2.219377    -0.245680
 C    -3.658364     3.218199    -0.189958
 H    -4.547341     2.826379    -0.683914
 H    -3.882674     3.443285     0.852545
 H    -3.320386     4.121131    -0.698684
33
[ZnBr(Me-bpa)]+ fac
Zn     1.058980    -0.416302     0.936478
 N     2.228204    -1.893915    -0.025696
Br    -1.308582    -0.956228     1.113275
 N     1.525617     0.615285    -0.932336
 N     1.596813     1.487201     1.695064
 C     0.654050     0.266936    -2.067026
 C     1.501938     2.061694    -0.680817
 C     2.898319     0.134148    -1.175494
 H     0.995315     0.764952    -2.980943
 H     0.670967    -0.812605    -2.220373
 H    -0.367439     0.570530    -1.843066
 H     3.561113     0.593136    -0.435669
 C     2.967241    -1.368588    -1.015966
 H     3.243497     0.425464    -2.172287
 H     2.171881     2.594817    -1.362618
 H     0.485534     2.413836    -0.873434
 C     1.839779     2.409924     0.753543
 C     1.806934     1.780672     2.987516
 C     2.267907     3.021756     3.396726
 C     2.530355     3.984648     2.423312
 C     2.318400     3.674810     1.085286
 H     1.596664     0.992955     3.699211
 H     2.421734     3.222613     4.447978
 H     2.899654     4.962601     2.704838
 H     2.514217     4.395398     0.301765
 C     2.253737    -3.213537     0.198349
 C     3.030098    -4.074302    -0.565033
 C     3.798424    -3.537509    -1.595107
 C     3.764942    -2.165456    -1.828225
 H     1.634944    -3.580043     1.007367
 H     3.024581    -5.135208    -0.356380
 H     4.410492    -4.180164    -2.214998
 H     4.339935    -1.713996    -2.626133
34
[ZnBr2(Me-bpa)] fac
Zn     0.267137     0.247310     0.454588
Br    -1.807459     1.252078    -0.447355
 N     1.223061    -1.399477    -0.600770
Br    -0.522845    -1.221108     2.393538
 N     1.667493     1.257248    -1.076026
 N     1.439572     1.647667     1.647776
 C     1.138855     1.388443    -2.439404
 C     2.004766     2.573405    -0.534885
 C     2.823007     0.352878    -1.072779
 H     1.899466     1.806879    -3.110123
 H     0.835368     0.408793    -2.810414
 H     0.262996     2.033208    -2.425634
 H     3.331780     0.435171    -0.107794
 C     2.351023    -1.072374    -1.247630
 H     3.538979     0.615755    -1.859472
 H     2.910374     2.983472    -0.996546
 H     1.176080     3.246002    -0.773242
 C     2.164487     2.546288     0.967470
 C     1.512025     1.622728     2.985890
 C     2.308026     2.502775     3.705169
 C     3.067713     3.435394     3.002879
 C     2.998336     3.454767     1.614365
 H     0.912687     0.865667     3.474901
 H     2.335417     2.447098     4.785012
 H     3.709190     4.131832     3.528281
 H     3.578702     4.158157     1.031098
 C     0.746517    -2.645621    -0.694750
 C     1.376382    -3.624907    -1.452291
 C     2.549449    -3.291456    -2.124944
 C     3.045836    -1.995180    -2.022137
 H    -0.160963    -2.851160    -0.141501
 H     0.953882    -4.618638    -1.511608
 H     3.065800    -4.027827    -2.727975
 H     3.948616    -1.693073    -2.537275
32
[Zn(Me-bpa)]2+ mer
Zn     0.003444     0.003479     0.025103
 N    -0.000118    -0.015440     2.243418
 N     2.109329    -0.022063     0.470667
 N    -2.097674     0.169073     0.467120
 C    -1.184943     0.739363     2.656412
 C    -0.087896    -1.418330     2.683005
 C     1.259989     0.590465     2.677639
 H    -0.110884    -1.475707     3.776574
 H    -0.992823    -1.873202     2.278877
 H     0.775683    -1.970526     2.310778
 H     1.505209     0.313096     3.707574
 C     2.400951     0.199374     1.759924
 H     1.154518     1.676787     2.638005
 H    -1.453224     0.531786     3.696953
 H    -0.962891     1.805339     2.567170
 C    -2.363171     0.434409     1.754137
 C     3.091310    -0.304310    -0.397304
 C     4.420682    -0.376902    -0.009870
 C     4.732197    -0.156322     1.330385
 C     3.709956     0.132130     2.227793
 H     2.793120    -0.474009    -1.423512
 H     5.185366    -0.605143    -0.739480
 H     5.757847    -0.213125     1.672191
 H     3.912549     0.303785     3.277148
 C    -3.104330    -0.042075    -0.392082
 C    -4.433254     0.003701     0.002313
 C    -4.717941     0.270046     1.339983
 C    -3.670002     0.485186     2.228804
 H    -2.827430    -0.252158    -1.416779
 H    -5.218395    -0.170599    -0.720388
 H    -5.742861     0.304651     1.686889
 H    -3.851337     0.689062     3.276258
38
[Zn(Me-bpa)(MeCN)]2+ mer
Zn    -0.041878     0.053899    -0.087387
 N     0.085061    -0.575751     2.016871
 N    -1.513167    -1.488606    -0.020324
 N     1.484959     1.370416     0.695432
 N     0.130002     0.651117    -2.142244
 C     1.465009    -0.328524     2.442556
 C    -0.859810     0.225043     2.812421
 C    -0.295599    -1.991023     2.029570
 H    -0.834822    -0.088758     3.861335
 H    -0.592823     1.279846     2.745325
 H    -1.869318     0.096799     2.420866
 H    -0.552391    -2.330123     3.037796
 C    -1.462539    -2.234786     1.093489
 H     0.552341    -2.582347     1.676892
 H     1.556822    -0.330754     3.533205
 H     2.099249    -1.125283     2.046303
 C     1.965800     0.990461     1.887392
 C    -2.492274    -1.687572    -0.912448
 C    -3.473446    -2.651115    -0.728417
 C    -3.431032    -3.426702     0.427984
 C    -2.413687    -3.215594     1.353516
 H    -2.480871    -1.052838    -1.789460
 H    -4.250125    -2.781058    -1.469301
 H    -4.185014    -4.181951     0.609593
 H    -2.352798    -3.792864     2.266951
 C     1.929661     2.498912     0.127715
 C     2.885300     3.303935     0.730991
 C     3.386729     2.917612     1.972164
 C     2.918075     1.747969     2.561521
 H     1.503067     2.755075    -0.834008
 H     3.219930     4.207911     0.240854
 H     4.129411     3.522616     2.476737
 H     3.279274     1.419366     3.527403
 C     0.179809     0.905509    -3.264074
 C     0.244636     1.227420    -4.678899
 H    -0.284219     2.163983    -4.855733
 H     1.289060     1.329093    -4.973705
 H    -0.224136     0.424008    -5.247176
44
[Zn(Me-bpa)(MeCN)2]2+ mer
Zn    -0.085886     0.101566    -0.094102
 N     0.127809    -0.610877     1.992759
 N    -1.597628    -1.447502     0.042302
 N     1.491716     1.359743     0.676130
 N    -1.620210     1.662091     0.081911
 N     0.201312     0.702770    -2.181852
 C     1.538641    -0.404592     2.340663
 C    -0.746519     0.159673     2.893254
 C    -0.260696    -2.025815     1.984250
 H    -0.631805    -0.192629     3.924246
 H    -0.486553     1.217276     2.842151
 H    -1.785657     0.041967     2.585692
 H    -0.445972    -2.397874     2.996614
 C    -1.490895    -2.228655     1.125152
 H     0.558283    -2.605847     1.552757
 H     1.703805    -0.483910     3.419738
 H     2.132361    -1.176952     1.845589
 C     2.006521     0.946119     1.842361
 C    -2.639066    -1.593452    -0.785780
 C    -3.628475    -2.541791    -0.567202
 C    -3.525775    -3.357221     0.558005
 C    -2.445464    -3.196817     1.420226
 H    -2.672145    -0.925896    -1.638349
 H    -4.455848    -2.631225    -1.257609
 H    -4.282608    -4.103061     0.765447
 H    -2.338290    -3.803223     2.310458
 C     1.880612     2.531073     0.157508
 C     2.815577     3.344262     0.782929
 C     3.355582     2.919282     1.994716
 C     2.942864     1.705591     2.535704
 H     1.422370     2.817498    -0.781362
 H     3.103809     4.284246     0.332570
 H     4.082663     3.529278     2.515766
 H     3.331354     1.348309     3.480515
 C     0.311019     0.954968    -3.300057
 C     0.449921     1.277170    -4.710377
 C    -2.444646     2.465716     0.119335
 C    -3.485089     3.480009     0.171331
 H    -3.103783     4.355251     0.697208
 H    -3.768136     3.753718    -0.844951
 H    -4.349253     3.077840     0.699971
 H    -0.212989     2.107224    -4.954040
 H     1.483971     1.556632    -4.911943
 H     0.181351     0.402326    -5.302508
50
[Zn(Me-bpa)(MeCN)3]2+ mer
Zn    -0.022352     0.027028    -0.122031
 N     0.101255    -0.571708     2.021726
 N    -1.555853    -1.515546     0.057783
 N     1.505260     1.355215     0.685530
 N    -1.560712     1.599908     0.015688
 N     1.504734    -1.537855    -0.608693
 N     0.368655     0.755334    -2.187480
 C     1.492022    -0.340336     2.428215
 C    -0.813389     0.235942     2.845621
 C    -0.283052    -1.986474     2.076494
 H    -0.746411    -0.069008     3.895806
 H    -0.552100     1.290702     2.759553
 H    -1.837139     0.101346     2.496227
 H    -0.514461    -2.300380     3.099373
 C    -1.472707    -2.247913     1.176814
 H     0.555295    -2.589330     1.720623
 H     1.600685    -0.354222     3.517415
 H     2.112985    -1.139120     2.016060
 C     1.989453     0.979872     1.877682
 C    -2.564443    -1.722885    -0.797298
 C    -3.538750    -2.686222    -0.574560
 C    -3.458025    -3.451968     0.586839
 C    -2.413931    -3.227777     1.478328
 H    -2.583582    -1.092896    -1.678318
 H    -4.338500    -2.824331    -1.289114
 H    -4.203511    -4.207922     0.799131
 H    -2.324113    -3.793505     2.396822
 C     1.928859     2.499015     0.133592
 C     2.868484     3.317882     0.744360
 C     3.378457     2.929786     1.981298
 C     2.928897     1.747427     2.559696
 H     1.495504     2.760110    -0.824002
 H     3.183150     4.233968     0.263331
 H     4.109150     3.544317     2.491973
 H     3.291654     1.418741     3.525019
 C     2.264360    -2.272369    -1.068725
 C     3.225152    -3.197952    -1.647285
 H     3.165685    -3.139666    -2.734130
 H     4.227887    -2.925404    -1.318513
 H     2.990976    -4.210675    -1.319624
 C     0.417629     1.063245    -3.296554
 C     0.480436     1.456967    -4.694802
 H     1.276909     0.900997    -5.188818
 H    -0.475124     1.234549    -5.169991
 H     0.682387     2.526254    -4.756379
 C    -2.389589     2.397624     0.074907
 C    -3.435065     3.404971     0.159550
 H    -3.049415     4.275333     0.690383
 H    -3.739738     3.691274    -0.846873
 H    -4.286668     2.990610     0.699187
33
[ZnBr(Me-bpa)]+ mer
Zn     0.549818    -0.500503    -0.169998
 N    -0.107087    -0.321305     1.913232
 N    -0.799953    -2.130276    -0.091760
 N     2.116051     0.719008     0.609286
Br    -0.556301     0.989184    -1.815779
 C     1.093211     0.001384     2.699890
 C    -1.104855     0.758536     2.010622
 C    -0.694994    -1.618050     2.287274
 H    -1.438936     0.871993     3.047483
 H    -0.662806     1.694883     1.668441
 H    -1.960248     0.523435     1.376653
 H    -1.404033    -1.509123     3.112565
 C    -1.372497    -2.288841     1.110790
 H     0.107561    -2.278798     2.620887
 H     0.830145     0.463807     3.655909
 H     1.627823    -0.927251     2.909269
 C     2.040069     0.901580     1.935031
 C    -1.319723    -2.746961    -1.162181
 C    -2.436099    -3.565046    -1.074590
 C    -3.038446    -3.731818     0.170654
 C    -2.501618    -3.084483     1.278576
 H    -0.827465    -2.566490    -2.109173
 H    -2.827215    -4.043661    -1.961783
 H    -3.920798    -4.350592     0.275197
 H    -2.947363    -3.182706     2.259941
 C     2.984871     1.440082    -0.112645
 C     3.832599     2.372212     0.467046
 C     3.758605     2.568482     1.844550
 C     2.847026     1.827451     2.588971
 H     2.990602     1.261699    -1.180290
 H     4.522646     2.932521    -0.148688
 H     4.397751     3.294621     2.330853
 H     2.754257     1.958259     3.659482
34
[ZnBr2(Me-bpa)] mer
Zn    -0.299610     0.427784    -0.134882
 N     0.167567    -0.581332     1.785348
 N    -1.839321    -1.156043     0.070366
 N     1.236166     1.706367     0.822775
Br    -1.821876     2.252110    -0.830894
Br     1.158957    -0.706035    -1.788133
 C     1.592574    -0.360737     2.044071
 C    -0.653061     0.005777     2.857201
 C    -0.155340    -1.997902     1.598585
 H    -0.452076    -0.494702     3.811159
 H    -0.425624     1.067727     2.953703
 H    -1.710414    -0.099525     2.612251
 H    -0.169582    -2.538150     2.551361
 C    -1.487709    -2.146937     0.897077
 H     0.615280    -2.441964     0.963345
 H     1.857091    -0.611929     3.076849
 H     2.167774    -1.009553     1.378337
 C     1.967214     1.075669     1.748235
 C    -2.986827    -1.242624    -0.610738
 C    -3.835731    -2.336311    -0.500929
 C    -3.475408    -3.370029     0.361497
 C    -2.286237    -3.272797     1.076757
 H    -3.221007    -0.403663    -1.254430
 H    -4.754750    -2.369232    -1.070188
 H    -4.115095    -4.235746     0.480179
 H    -1.975480    -4.048995     1.764603
 C     1.539367     2.965546     0.489037
 C     2.600621     3.652042     1.064075
 C     3.363688     3.000483     2.031196
 C     3.039749     1.694956     2.384641
 H     0.903066     3.424576    -0.257617
 H     2.814475     4.669645     0.766220
 H     4.194164     3.505125     2.508602
 H     3.600671     1.159352     3.140096
33
[Zn(Me-terpy)]2+ mer
 C     0.054417     0.549990    -0.083313
 C     0.086462     0.881287     1.276255
 C     1.308829     1.181556     1.865256
 N     2.436207     1.143995     1.155838
 C     2.435244     0.859510    -0.143253
 C     1.250214     0.546405    -0.804713
Zn     4.281126     1.652791     2.107573
 N     4.784669     1.356538    -0.006897
 C     3.774533     0.946748    -0.796066
 C     3.978210     0.647541    -2.139341
 C     5.259184     0.777939    -2.669829
 C     6.297135     1.203579    -1.849527
 C     6.012227     1.480731    -0.516935
 C     1.488015     1.601599     3.286120
 N     2.740256     1.941335     3.642895
 C     2.983936     2.347798     4.891261
 C     1.984557     2.439545     5.853571
 C     0.689121     2.088151     5.492704
 C     0.433331     1.663723     4.191440
 C    -1.250923     0.223673    -0.748690
 H     6.785787     1.811316     0.163681
 H     7.305611     1.318640    -2.222583
 H     5.438339     0.548786    -3.712245
 H     3.161296     0.319048    -2.764960
 H     4.009050     2.605790     5.122577
 H     2.224827     2.774869     6.853208
 H    -0.117693     2.142167     6.212006
 H    -0.568543     1.388620     3.896011
 H    -0.835605     0.909145     1.840637
 H     1.236636     0.313115    -1.860107
 H    -1.114343     0.051770    -1.815757
 H    -1.688539    -0.671467    -0.300546
 H    -1.960595     1.042215    -0.610009
39
[Zn(Me-terpy)(MeCN)]2+ mer
Zn    -0.288266     0.001841    -0.009409
 N     1.818703    -0.008411    -0.017573
 N     0.271652     1.672832     1.307100
 N     0.247079    -1.678045    -1.326183
 N    -2.414019     0.003905    -0.008459
 C     2.458603    -0.923710    -0.741813
 C     2.473217     0.902213     0.704290
 C     1.597247     1.855042     1.451080
 C     1.569936    -1.870226    -1.481642
 C    -0.579796     2.480881     1.941238
 C    -0.151170     3.520940     2.759069
 C     1.216162     3.717394     2.910533
 C     2.106091     2.875698     2.248049
 H    -1.633696     2.286401     1.787687
 H    -0.874458     4.152538     3.256113
 H     1.592394     4.516413     3.536255
 H     3.171519     3.019342     2.355125
 C    -0.615799    -2.478942    -1.953341
 C    -0.202059    -3.521833    -2.775576
 C     1.162265    -3.728601    -2.938788
 C     2.064376    -2.894111    -2.283291
 H    -1.666872    -2.276683    -1.790580
 H    -0.934442    -4.147402    -3.266909
 H     1.526930    -4.529969    -3.568311
 H     3.127687    -3.045752    -2.399704
 C     3.862364     0.923045     0.727960
 C     3.850465    -0.957524    -0.775816
 C     4.567319    -0.020760    -0.028093
 H     4.406838     1.650092     1.315035
 H     4.383223    -1.690418    -1.365541
 C     6.068224    -0.013320    -0.030216
 H     6.463860    -0.830915    -0.631659
 H     6.438477     0.931940    -0.433708
 H     6.448065    -0.107272     0.989346
 C    -3.564385     0.016915     0.025735
 C    -5.015558     0.034405     0.074281
 H    -5.405539     0.049668    -0.943289
 H    -5.363929    -0.858992     0.592784
 H    -5.341274     0.926088     0.610251
45
[Zn(Me-terpy)(MeCN)2]2+ mer
Zn    -0.335520    -0.153109    -0.061159
 N     1.798776    -0.066761    -0.074212
 N     0.181252     1.566225     1.225575
 N     0.321942    -1.734941    -1.465454
 N    -0.353145    -1.528586     1.650255
 N    -2.475078     0.110553     0.102454
 C     2.487286    -0.961951    -0.779871
 C     2.414393     0.855413     0.666947
 C     1.499124     1.785445     1.392794
 C     1.648895    -1.925069    -1.551671
 C    -0.697172     2.358385     1.843632
 C    -0.309097     3.413490     2.662545
 C     1.049795     3.645395     2.837090
 C     1.969474     2.821154     2.194991
 H    -1.744024     2.140787     1.676194
 H    -1.057026     4.030045     3.141755
 H     1.395969     4.457493     3.463343
 H     3.028954     2.991102     2.320069
 C    -0.508980    -2.552447    -2.114148
 C    -0.053945    -3.610835    -2.893265
 C     1.317970    -3.815542    -2.986342
 C     2.185433    -2.963334    -2.307784
 H    -1.566940    -2.349936    -2.001683
 H    -0.759759    -4.251549    -3.403773
 H     1.714498    -4.630507    -3.578235
 H     3.253477    -3.115107    -2.366572
 C     3.802286     0.908878     0.732421
 C     3.879733    -0.967409    -0.769163
 C     4.553201    -0.018477     0.001888
 H     4.311137     1.649302     1.334271
 H     4.443914    -1.688122    -1.344717
 C     6.053064     0.013408     0.054971
 H     6.484290    -0.745010    -0.597877
 H     6.422148     0.994750    -0.250678
 H     6.397216    -0.164792     1.076421
 C    -3.611731     0.252702     0.217962
 C    -5.043625     0.441752     0.374398
 C    -0.301124    -2.172237     2.604357
 C    -0.237146    -2.982802     3.809508
 H     0.805451    -3.207482     4.033816
 H    -0.681745    -2.428193     4.635840
 H    -0.788237    -3.908945     3.646883
 H    -5.552598     0.069082    -0.514390
 H    -5.381570    -0.107232     1.253377
 H    -5.248720     1.505071     0.500314
51
[Zn(Me-terpy)(MeCN)3]2+ mer
Zn    -0.324589    -0.047917    -0.022977
 N     1.816070     0.003318    -0.026795
 N     0.229374     1.648358     1.287973
 N     0.308992    -1.689236    -1.358177
 N    -0.469071     1.296162    -1.788897
 N    -0.343279    -1.455328     1.686986
 N    -2.474451     0.203527     0.236033
 C     2.490023    -0.903065    -0.732616
 C     2.448275     0.923230     0.703765
 C     1.549405     1.863878     1.435761
 C     1.635048    -1.866171    -1.487362
 C    -0.637798     2.448845     1.910749
 C    -0.235657     3.508736     2.716498
 C     1.126522     3.736453     2.871769
 C     2.034714     2.904513     2.223400
 H    -1.687621     2.232500     1.758831
 H    -0.974893     4.131152     3.201709
 H     1.483519     4.551237     3.488483
 H     3.096462     3.071390     2.333196
 C    -0.532266    -2.503909    -1.996308
 C    -0.091538    -3.547053    -2.804062
 C     1.278741    -3.738757    -2.939847
 C     2.158091    -2.889095    -2.273938
 H    -1.588484    -2.310753    -1.852688
 H    -0.806410    -4.185530    -3.304702
 H     1.664703    -4.540583    -3.556135
 H     3.225316    -3.028830    -2.368857
 C     3.837061     0.965434     0.755091
 C     3.883121    -0.919068    -0.737193
 C     4.572509     0.028026     0.022100
 H     4.357768     1.703744     1.349475
 H     4.436247    -1.648196    -1.312864
 C     6.073145     0.045727     0.065673
 H     6.494057    -0.706694    -0.600600
 H     6.449783     1.028213    -0.226501
 H     6.421134    -0.151560     1.082434
 C    -0.446681     1.946907    -2.739470
 C    -0.419063     2.766382    -3.940537
 H     0.061552     2.207156    -4.743124
 H    -1.440447     3.017591    -4.225727
 H     0.142535     3.678530    -3.739056
 C    -3.621240     0.292655     0.291247
 C    -5.067769     0.412367     0.363900
 H    -5.426787    -0.121434     1.243775
 H    -5.334893     1.466790     0.435446
 H    -5.506494    -0.019125    -0.535686
 C    -0.328495    -2.238639     2.531530
 C    -0.311136    -3.228072     3.597395
 H    -1.336465    -3.482046     3.865697
 H     0.210656    -4.119124     3.248372
 H     0.205036    -2.813113     4.462922
34
[ZnBr(Me-terpy)]+ mer
Zn    -0.286742    -0.261053     0.328343
 N     1.802586    -0.112855     0.128753
 N     0.261870     1.465957     1.570596
 N     0.239291    -1.889403    -1.022891
Br    -2.719421    -0.054197     0.014027
 C     2.432080    -0.963694    -0.679815
 C     2.449160     0.864972     0.762970
 C     1.582058     1.725677     1.623281
 C     1.549533    -1.987566    -1.314190
 C    -0.585005     2.191037     2.302885
 C    -0.156215     3.215653     3.140197
 C     1.205295     3.485423     3.205510
 C     2.090218     2.734028     2.435691
 H    -1.634473     1.939398     2.212868
 H    -0.875195     3.777014     3.720725
 H     1.581578     4.270936     3.848064
 H     3.151250     2.931507     2.480944
 C    -0.624289    -2.754829    -1.556402
 C    -0.221318    -3.778935    -2.406688
 C     1.130265    -3.887994    -2.711149
 C     2.032214    -2.980332    -2.160316
 H    -1.665146    -2.614674    -1.292680
 H    -0.952715    -4.462187    -2.815718
 H     1.485067    -4.668871    -3.371259
 H     3.085412    -3.051714    -2.391219
 C     3.819801     1.032472     0.596264
 C     3.802418    -0.859515    -0.893527
 C     4.510817     0.159385    -0.250424
 H     4.357342     1.827123     1.095134
 H     4.323238    -1.543918    -1.548859
 C     5.981953     0.336535    -0.487808
 H     6.440926    -0.596972    -0.813147
 H     6.138558     1.082813    -1.272012
 H     6.481370     0.690920     0.414397
35
[ZnBr2(Me-terpy)] mer
Zn    -0.193228    -0.615012     0.792143
 N     1.792899    -0.114757     0.128637
 N     0.400770     1.214893     1.917656
 N     0.372237    -2.159502    -0.714694
Br    -0.550410    -2.118413     2.714428
Br    -2.165263     0.306845    -0.367385
 C     2.394457    -0.878963    -0.784043
 C     2.414014     0.948559     0.648247
 C     1.620204     1.707945     1.658173
 C     1.581900    -2.029000    -1.277997
 C    -0.383591     1.827289     2.804095
 C     0.011464     2.975386     3.482449
 C     1.275854     3.492104     3.218851
 C     2.096787     2.852263     2.294925
 H    -1.356297     1.380992     2.971047
 H    -0.655837     3.443589     4.193181
 H     1.623617     4.383681     3.724945
 H     3.081422     3.242561     2.081946
 C    -0.425686    -3.158734    -1.089326
 C    -0.054691    -4.087493    -2.056027
 C     1.197184    -3.955905    -2.647809
 C     2.031710    -2.912584    -2.257240
 H    -1.389406    -3.212392    -0.597625
 H    -0.730945    -4.884935    -2.332093
 H     1.525004    -4.654963    -3.406502
 H     3.005592    -2.797370    -2.710865
 C     3.702302     1.292724     0.255790
 C     3.686903    -0.598581    -1.221718
 C     4.357733     0.505507    -0.695946
 H     4.205429     2.154216     0.673037
 H     4.176060    -1.221242    -1.957514
 C     5.750994     0.850798    -1.135246
 H     6.118091     0.138084    -1.873207
 H     5.772054     1.852239    -1.571159
 H     6.428990     0.851179    -0.278687
24
[Zn(Me-deta)]2+ fac
Zn    -0.005807    -0.051474    -0.040313
 N     0.021729    -0.046046     2.197847
 N     2.134010     0.105843     0.276222
 N    -0.869057    -2.000970     0.269531
 C    -0.541302     1.205695     2.733101
 C    -0.836074    -1.183156     2.581404
 C     1.434514    -0.197756     2.618582
 H    -0.662418    -1.462708     3.626144
 H    -1.872078    -0.850722     2.486077
 C    -0.634088    -2.391229     1.677326
 H     1.505443    -0.876414     3.473933
 C     2.358003    -0.687645     1.502882
 H     1.787710     0.782327     2.942882
 H    -0.560678     1.194033     3.829198
 H     0.064559     2.046477     2.396985
 H    -1.557583     1.332861     2.361153
 H     3.390011    -0.605533     1.849624
 H     2.166126    -1.730806     1.255170
 H    -1.322842    -3.180598     1.982560
 H     0.379519    -2.778892     1.759389
 H     2.689555    -0.264976    -0.489066
 H     2.434879     1.067355     0.416727
 H    -0.489520    -2.699853    -0.362567
 H    -1.868473    -1.959845     0.084220
30
[Zn(Me-deta)(MeCN)]2+ fac
Zn     0.098191    -0.199600    -0.792790
 N    -0.676118    -2.170067    -0.127375
 N     0.590992     1.860251    -1.045923
 N     1.481651    -0.034211     0.923904
 N     1.802114    -1.177502    -1.699727
 C     0.873502    -0.303093     2.238230
 C     2.515438    -1.057879     0.658291
 C     2.011830     1.349963     0.896915
 H     1.613838    -0.196575     3.039835
 H     0.057293     0.397930     2.410207
 H     0.477339    -1.317574     2.255195
 H     3.042055     1.370156     1.267641
 C     1.944021     2.017214    -0.476851
 H     1.399273     1.939865     1.580797
 H     3.380144    -0.901035     1.313711
 H     2.074959    -2.026307     0.904758
 C     2.972853    -1.087729    -0.795213
 H     3.636464    -1.943113    -0.931386
 H     3.537383    -0.193818    -1.048210
 H     2.199664     3.071636    -0.355240
 H     2.649994     1.585403    -1.181285
 H     1.552458    -2.153329    -1.840755
 H     2.041336    -0.814392    -2.617984
 H     0.578637     2.161482    -2.016250
 H    -0.067403     2.457609    -0.550659
 C    -1.016727    -3.223194     0.191677
 C    -1.438450    -4.552240     0.602504
 H    -2.504709    -4.534652     0.827576
 H    -1.242415    -5.255335    -0.206746
 H    -0.878426    -4.844884     1.490708
36
[Zn(Me-deta)(MeCN)2]2+ fac
Zn    -0.022734    -0.062097    -0.522625
 N    -0.807219    -2.008703     0.129667
 N     0.437396     2.016168    -0.539624
 N    -1.508809    -0.070282    -2.186183
 N     1.703086    -0.118198     0.892575
 N     1.444562    -1.027306    -1.804740
 C     1.327354    -0.496987     2.264978
 C     2.618595    -1.138486     0.345174
 C     2.283614     1.246250     0.887980
 H     2.200375    -0.488299     2.928339
 H     0.585115     0.204807     2.644939
 H     0.896180    -1.497464     2.260619
 H     3.374054     1.195983     0.971806
 C     1.897916     2.081955    -0.333258
 H     1.906282     1.762448     1.772456
 H     3.598656    -1.071408     0.832034
 H     2.187728    -2.113886     0.582086
 C     2.778828    -1.030187    -1.164671
 H     3.385040    -1.867588    -1.514586
 H     3.297011    -0.113214    -1.438110
 H     2.230673     3.107995    -0.164251
 H     2.372763     1.723087    -1.243886
 H     1.126724    -1.984262    -1.940635
 H     1.498399    -0.616091    -2.732425
 H     0.180691     2.471507    -1.411114
 H    -0.044843     2.517470     0.203387
 C    -1.177104    -3.063511     0.407510
 C    -1.635042    -4.395899     0.765936
 H    -2.707317    -4.365475     0.958830
 H    -1.426211    -5.078927    -0.057236
 H    -1.107543    -4.724054     1.661710
 C    -2.262920    -0.128270    -3.055220
 C    -3.216109    -0.206061    -4.150798
 H    -3.874711    -1.059366    -3.989531
 H    -3.802043     0.712247    -4.181663
 H    -2.674522    -0.330369    -5.088442
42
[Zn(Me-deta)(MeCN)3]2+ fac
Zn    -0.001221    -0.059472    -0.415969
 N    -1.860074     0.696906     0.795174
 N    -0.723042    -2.042220     0.245169
 N     0.570030     2.001841    -0.608830
 N    -1.482869    -0.077801    -2.069961
 N     1.791830    -0.089361     0.917224
 N     1.433872    -1.055785    -1.743524
 C     1.457546    -0.374731     2.321652
 C     2.642099    -1.174532     0.390942
 C     2.423557     1.247611     0.810139
 H     2.356618    -0.372091     2.949586
 H     0.763006     0.380028     2.690394
 H     0.981904    -1.352659     2.389063
 H     3.513302     1.158694     0.871008
 C     2.035873     2.020209    -0.451243
 H     2.089766     1.831846     1.669561
 H     3.635231    -1.138789     0.854699
 H     2.168960    -2.117529     0.674055
 C     2.776204    -1.128043    -1.125584
 H     3.318738    -2.015312    -1.456532
 H     3.351148    -0.258696    -1.437951
 H     2.420556     3.038104    -0.358719
 H     2.465279     1.581752    -1.349232
 H     1.073463    -1.994627    -1.895180
 H     1.490129    -0.626200    -2.662604
 H     0.303197     2.424723    -1.493450
 H     0.130409     2.557018     0.122228
 C    -1.085295    -3.109321     0.484469
 C    -1.533570    -4.458307     0.791644
 H    -2.440892    -4.407486     1.392980
 H    -1.737134    -4.988010    -0.138997
 H    -0.750585    -4.975873     1.345826
 C    -2.288890    -0.041383    -2.892334
 C    -3.310539     0.007635    -3.926742
 H    -3.544603     1.048887    -4.147918
 H    -2.937077    -0.485633    -4.823855
 H    -4.204572    -0.503207    -3.569211
 C    -2.764104     0.926019     1.473065
 C    -3.907742     1.208200     2.328356
 H    -4.294780     0.270601     2.727007
 H    -3.593212     1.853837     3.148021
 H    -4.681095     1.705711     1.743480
25
[ZnBr(Me-deta)]+ fac
Zn     0.671787    -0.837837    -0.660099
Br    -0.861418    -2.505006     0.273421
 N     0.003199     1.161168    -0.611439
 N     2.068231    -0.104463     0.873400
 N     2.428061    -1.566132    -1.596132
 C     1.727600    -0.559826     2.233882
 C     3.380331    -0.659322     0.474850
 C     2.003733     1.379596     0.801864
 H     2.449462    -0.177634     2.964722
 H     0.731495    -0.204174     2.495147
 H     1.726878    -1.648521     2.262836
 H     3.009810     1.805859     0.837918
 C     1.273909     1.900614    -0.436473
 H     1.463510     1.728590     1.683343
 H     4.196289    -0.067080     0.901651
 H     3.442011    -1.668082     0.888749
 C     3.537218    -0.755079    -1.037128
 H     4.504938    -1.204593    -1.265383
 H     3.500026     0.229488    -1.501586
 H     1.101355     2.971474    -0.315207
 H     1.863623     1.748623    -1.340270
 H     2.575109    -2.549551    -1.377489
 H     2.413787    -1.495425    -2.609926
 H    -0.473654     1.473404    -1.452928
 H    -0.626925     1.345122     0.166961
26
[ZnBr2(Me-deta)] fac
Zn     0.200790    -0.453641    -0.858942
Br    -1.081603    -2.300523     0.143035
 N    -0.008484     1.527845    -0.060496
Br    -1.004444     0.271301    -3.069103
 N     1.959650    -0.278503     0.714745
 N     1.887454    -1.153997    -2.008937
 C     1.618065    -0.860736     2.018837
 C     3.079478    -1.010998     0.108694
 C     2.231210     1.170771     0.859714
 H     2.447053    -0.749073     2.730395
 H     0.736760    -0.358766     2.419499
 H     1.383039    -1.916320     1.897141
 H     3.288844     1.382158     0.678923
 C     1.377435     2.032654    -0.070128
 H     2.013165     1.458091     1.890606
 H     4.029343    -0.753751     0.593786
 H     2.897543    -2.077566     0.264720
 C     3.162827    -0.749017    -1.387232
 H     4.009285    -1.296959    -1.806597
 H     3.314895     0.312765    -1.585139
 H     1.439711     3.075253     0.248988
 H     1.738895     1.968359    -1.099199
 H     1.844061    -2.168250    -2.082629
 H     1.805873    -0.791521    -2.953849
 H    -0.598259     2.080318    -0.676429
 H    -0.404558     1.591794     0.874674
24
[Zn(Me-deta)]2+ mer
 C     0.006035    -0.012131    -0.008230
 N     0.001708    -0.003507     1.460504
 C     1.374194    -0.000482     1.998531
 C     1.998021     1.389062     1.876448
 N     1.150933     2.395141     2.566175
Zn    -0.852826     1.736869     2.475499
 N    -2.599001     0.553974     2.566076
 C    -2.320957    -0.731489     1.876333
 C    -0.840028    -1.087634     1.998437
 H    -0.640302    -2.034199     1.484165
 H    -0.594102    -1.211785     3.055472
 H     2.001031    -0.737353     1.484287
 H     1.321964    -0.270996     3.055559
 H     0.460597    -0.937884    -0.380903
 H    -1.011581     0.062939    -0.386977
 H     0.568966     0.838971    -0.386866
 H    -2.918945    -1.535398     2.306371
 H    -2.608185    -0.619544     0.832721
 H     2.999763     1.370589     2.306522
 H     2.085132     1.684787     0.832838
 H    -3.401502     1.015000     2.147396
 H    -2.843168     0.383430     3.538288
 H     1.435152     2.484038     3.538396
 H     1.276914     3.312031     2.147503
30
[Zn(Me-deta)(MeCN)]2+ mer
Zn     0.098191    -0.199600    -0.792790
 N    -0.676118    -2.170067    -0.127375
 N     0.590992     1.860251    -1.045923
 N     1.481651    -0.034211     0.923904
 N     1.802114    -1.177502    -1.699727
 C     0.873502    -0.303093     2.238230
 C     2.515438    -1.057879     0.658291
 C     2.011830     1.349963     0.896915
 H     1.613838    -0.196575     3.039835
 H     0.057293     0.397930     2.410207
 H     0.477339    -1.317574     2.255195
 H     3.042055     1.370156     1.267641
 C     1.944021     2.017214    -0.476851
 H     1.399273     1.939865     1.580797
 H     3.380144    -0.901035     1.313711
 H     2.074959    -2.026307     0.904758
 C     2.972853    -1.087729    -0.795213
 H     3.636464    -1.943113    -0.931386
 H     3.537383    -0.193818    -1.048210
 H     2.199664     3.071636    -0.355240
 H     2.649994     1.585403    -1.181285
 H     1.552458    -2.153329    -1.840755
 H     2.041336    -0.814392    -2.617984
 H     0.578637     2.161482    -2.016250
 H    -0.067403     2.457609    -0.550659
 C    -1.016727    -3.223194     0.191677
 C    -1.438450    -4.552240     0.602504
 H    -2.504709    -4.534652     0.827576
 H    -1.242415    -5.255335    -0.206746
 H    -0.878426    -4.844884     1.490708
36
[Zn(Me-deta)(MeCN)2]2+ mer
Zn    -0.022734    -0.062097    -0.522625
 N    -0.807219    -2.008703     0.129667
 N     0.437396     2.016168    -0.539624
 N    -1.508809    -0.070282    -2.186183
 N     1.703086    -0.118198     0.892575
 N     1.444562    -1.027306    -1.804740
 C     1.327354    -0.496987     2.264978
 C     2.618595    -1.138486     0.345174
 C     2.283614     1.246250     0.887980
 H     2.200375    -0.488299     2.928339
 H     0.585115     0.204807     2.644939
 H     0.896180    -1.497464     2.260619
 H     3.374054     1.195983     0.971806
 C     1.897916     2.081955    -0.333258
 H     1.906282     1.762448     1.772456
 H     3.598656    -1.071408     0.832034
 H     2.187728    -2.113886     0.582086
 C     2.778828    -1.030187    -1.164671
 H     3.385040    -1.867588    -1.514586
 H     3.297011    -0.113214    -1.438110
 H     2.230673     3.107995    -0.164251
 H     2.372763     1.723087    -1.243886
 H     1.126724    -1.984262    -1.940635
 H     1.498399    -0.616091    -2.732425
 H     0.180691     2.471507    -1.411114
 H    -0.044843     2.517470     0.203387
 C    -1.177104    -3.063511     0.407510
 C    -1.635042    -4.395899     0.765936
 H    -2.707317    -4.365475     0.958830
 H    -1.426211    -5.078927    -0.057236
 H    -1.107543    -4.724054     1.661710
 C    -2.262920    -0.128270    -3.055220
 C    -3.216109    -0.206061    -4.150798
 H    -3.874711    -1.059366    -3.989531
 H    -3.802043     0.712247    -4.181663
 H    -2.674522    -0.330369    -5.088442
42
[Zn(Me-deta)(MeCN)3]2+ mer
Zn    -0.001221    -0.059472    -0.415969
 N    -1.860074     0.696906     0.795174
 N    -0.723042    -2.042220     0.245169
 N     0.570030     2.001841    -0.608830
 N    -1.482869    -0.077801    -2.069961
 N     1.791830    -0.089361     0.917224
 N     1.433872    -1.055785    -1.743524
 C     1.457546    -0.374731     2.321652
 C     2.642099    -1.174532     0.390942
 C     2.423557     1.247611     0.810139
 H     2.356618    -0.372091     2.949586
 H     0.763006     0.380028     2.690394
 H     0.981904    -1.352659     2.389063
 H     3.513302     1.158694     0.871008
 C     2.035873     2.020209    -0.451243
 H     2.089766     1.831846     1.669561
 H     3.635231    -1.138789     0.854699
 H     2.168960    -2.117529     0.674055
 C     2.776204    -1.128043    -1.125584
 H     3.318738    -2.015312    -1.456532
 H     3.351148    -0.258696    -1.437951
 H     2.420556     3.038104    -0.358719
 H     2.465279     1.581752    -1.349232
 H     1.073463    -1.994627    -1.895180
 H     1.490129    -0.626200    -2.662604
 H     0.303197     2.424723    -1.493450
 H     0.130409     2.557018     0.122228
 C    -1.085295    -3.109321     0.484469
 C    -1.533570    -4.458307     0.791644
 H    -2.440892    -4.407486     1.392980
 H    -1.737134    -4.988010    -0.138997
 H    -0.750585    -4.975873     1.345826
 C    -2.288890    -0.041383    -2.892334
 C    -3.310539     0.007635    -3.926742
 H    -3.544603     1.048887    -4.147918
 H    -2.937077    -0.485633    -4.823855
 H    -4.204572    -0.503207    -3.569211
 C    -2.764104     0.926019     1.473065
 C    -3.907742     1.208200     2.328356
 H    -4.294780     0.270601     2.727007
 H    -3.593212     1.853837     3.148021
 H    -4.681095     1.705711     1.743480
25
[ZnBr(Me-deta)]+ mer
Zn     0.671787    -0.837837    -0.660099
Br    -0.861418    -2.505006     0.273421
 N     0.003199     1.161168    -0.611439
 N     2.068231    -0.104463     0.873400
 N     2.428061    -1.566132    -1.596132
 C     1.727600    -0.559826     2.233882
 C     3.380331    -0.659322     0.474850
 C     2.003733     1.379596     0.801864
 H     2.449462    -0.177634     2.964722
 H     0.731495    -0.204174     2.495147
 H     1.726878    -1.648521     2.262836
 H     3.009810     1.805859     0.837918
 C     1.273909     1.900614    -0.436473
 H     1.463510     1.728590     1.683343
 H     4.196289    -0.067080     0.901651
 H     3.442011    -1.668082     0.888749
 C     3.537218    -0.755079    -1.037128
 H     4.504938    -1.204593    -1.265383
 H     3.500026     0.229488    -1.501586
 H     1.101355     2.971474    -0.315207
 H     1.863623     1.748623    -1.340270
 H     2.575109    -2.549551    -1.377489
 H     2.413787    -1.495425    -2.609926
 H    -0.473654     1.473404    -1.452928
 H    -0.626925     1.345122     0.166961
26
[ZnBr2(Me-deta)] mer
Zn     0.200790    -0.453641    -0.858942
Br    -1.081603    -2.300523     0.143035
 N    -0.008484     1.527845    -0.060496
Br    -1.004444     0.271301    -3.069103
 N     1.959650    -0.278503     0.714745
 N     1.887454    -1.153997    -2.008937
 C     1.618065    -0.860736     2.018837
 C     3.079478    -1.010998     0.108694
 C     2.231210     1.170771     0.859714
 H     2.447053    -0.749073     2.730395
 H     0.736760    -0.358766     2.419499
 H     1.383039    -1.916320     1.897141
 H     3.288844     1.382158     0.678923
 C     1.377435     2.032654    -0.070128
 H     2.013165     1.458091     1.890606
 H     4.029343    -0.753751     0.593786
 H     2.897543    -2.077566     0.264720
 C     3.162827    -0.749017    -1.387232
 H     4.009285    -1.296959    -1.806597
 H     3.314895     0.312765    -1.585139
 H     1.439711     3.075253     0.248988
 H     1.738895     1.968359    -1.099199
 H     1.844061    -2.168250    -2.082629
 H     1.805873    -0.791521    -2.953849
 H    -0.598259     2.080318    -0.676429
 H    -0.404558     1.591794     0.874674
7
[Zn(MeCN)]2+
Zn     0.001335    -0.001059     0.352520
 N     0.000963    -0.001045     2.475349
 C    -0.000314    -0.000427     3.626002
 C    -0.000654     0.000462     5.077681
 H    -1.031181     0.001015     5.432286
 H     0.514645    -0.892235     5.432647
 H     0.515206     0.893288     5.431514
13
[Zn(MeCN)2]2+
Zn     0.008388    -0.014014    -0.009652
 N     1.471320     0.443669     1.382236
 N    -1.456475    -0.471027    -1.399913
 C     2.315871     0.790981     2.081734
 C     3.381461     1.231735     2.961725
 C    -2.317767    -0.799243    -2.088132
 C    -3.406600    -1.213274    -2.952426
 H     4.162632     1.699164     2.361719
 H     2.978335     1.952845     3.672859
 H     3.785738     0.369835     3.492480
 H    -3.507259    -0.497040    -3.767836
 H    -3.185109    -2.203563    -3.350968
 H    -4.326821    -1.245421    -2.368774
19
[Zn(MeCN)3]2+
Zn     0.155440     0.064920    -0.080845
 N     0.127911     0.046624     2.048991
 N     0.134982     0.041948    -2.210231
 N     1.885805     1.334815    -0.080412
 C     0.137786     0.088809     3.198824
 C     0.151691     0.147418     4.649628
 H    -0.338569    -0.741589     5.046307
 H     1.184790     0.187463     4.994264
 H    -0.382396     1.041186     4.972760
 C     0.197979     0.031680    -3.359150
 C     0.281900     0.019963    -4.808634
 H     1.330995     0.028692    -5.103946
 H    -0.202637    -0.881034    -5.184957
 H    -0.221806     0.903502    -5.200838
 C     2.745818     2.100426    -0.087866
 C     3.828850     3.068401    -0.098222
 H     4.087291     3.302238    -1.130893
 H     3.500991     3.972066     0.415961
 H     4.692232     2.643830     0.413852
25
[Zn(MeCN)4]2+
Zn     0.083428    -0.057584    -0.093308
 N     1.108408    -1.901754    -0.532326
 N     1.448388     0.426331     1.449312
 N    -1.580394    -0.409108    -1.368526
 N     1.182228     0.880034    -1.684212
 C     1.789960    -2.803876    -0.750587
 C     2.656402    -3.936840    -1.026812
 C     2.253569     0.754225     2.203334
 C     3.273030     1.169990     3.149803
 C     1.680291     1.394129    -2.586129
 C     2.307549     2.040608    -3.725681
 H     1.915602     3.053313    -3.819439
 H     3.385435     2.073354    -3.568267
 H     2.081056     1.471060    -4.627042
 C    -2.465313    -0.682290    -2.051698
 C    -3.579977    -1.027019    -2.915866
 H     2.498257    -4.265254    -2.053991
 H     3.693843    -3.630291    -0.891770
 H     2.416555    -4.746186    -0.337402
 H     2.794822     1.672202     3.990589
 H     3.814441     0.291328     3.500323
 H     3.959545     1.854577     2.651158
 H    -4.318168    -0.225452    -2.882327
 H    -3.214520    -1.153211    -3.934914
 H    -4.026717    -1.957095    -2.564433
31
[Zn(MeCN)5]2+
 N    -1.031206    -0.694477     1.406251
Zn     0.373041    -0.684537    -0.218216
 N     1.460669    -2.535205    -0.583125
 N     1.986684    -0.142001     1.124650
 N    -1.131914    -1.222971    -1.649088
 N     0.731265     1.166897    -1.323725
 C     2.055440    -3.509913    -0.730153
 C     2.807259    -4.740055    -0.911926
 C     2.865749     0.115987     1.821908
 C     3.976106     0.439656     2.701592
 C     0.867011     2.136762    -1.929131
 C     1.035341     3.360964    -2.694271
 C    -1.976493    -1.490234    -2.384085
 C    -3.043309    -1.825807    -3.311327
 C    -1.789199    -0.705849     2.272420
 C    -2.745710    -0.722861     3.365463
 H     3.189041    -4.777834    -1.932018
 H     3.636420    -4.758111    -0.204555
 H     2.148521    -5.589572    -0.731833
 H    -2.900762    -1.266175    -4.235711
 H    -3.013066    -2.895743    -3.517291
 H    -4.000601    -1.562143    -2.861589
 H    -2.246080    -0.405691     4.280804
 H    -3.563850    -0.041093     3.133681
 H    -3.129720    -1.735989     3.484509
 H     4.909705     0.156367     2.215578
 H     3.972782     1.511196     2.900995
 H     3.862592    -0.110977     3.635279
 H     0.106074     3.929556    -2.662992
 H     1.843402     3.947164    -2.256983
 H     1.278286     3.105975    -3.725721
37
[Zn(MeCN)6]2+
 N    -0.655726    -0.701261    -1.893708
Zn    -0.038937    -0.030639     0.065155
 N     1.586121     1.081338    -0.830077
 N     1.255082    -1.750526     0.265739
 N    -1.321103     1.703128    -0.127469
 N    -1.663798    -1.142776     0.959549
 N     0.572703     0.647874     2.024260
 C     2.450596     1.673865    -1.306758
 C     3.542913     2.422153    -1.906606
 H     3.665297     2.105635    -2.942443
 H     3.309660     3.486289    -1.870711
 H     4.458861     2.223398    -1.350157
 C     1.952025    -2.656600     0.403925
 C     2.833964    -3.798855     0.581171
 H     3.859464    -3.494653     0.370188
 H     2.756700    -4.151112     1.609608
 H     2.534600    -4.591555    -0.104725
 C     0.902664     1.007247     3.067219
 C     1.325703     1.458459     4.382861
 H     0.757294     0.923791     5.144261
 H     2.389894     1.253870     4.503976
 H     1.143434     2.529888     4.469363
 C    -1.962933     2.652630    -0.239399
 C    -2.769646     3.853649    -0.382147
 H    -3.311548     4.033171     0.546258
 H    -2.115016     4.698201    -0.598000
 H    -3.475033     3.714768    -1.201375
 C    -0.986335    -1.053205    -2.938812
 C    -1.404865    -1.498494    -4.257602
 H    -0.717779    -1.099432    -5.003489
 H    -1.391331    -2.587854    -4.286986
 H    -2.413892    -1.135624    -4.452424
 C    -2.522098    -1.742068     1.438861
 C    -3.607073    -2.498587     2.041542
 H    -4.532668    -1.930420     1.949766
 H    -3.705480    -3.453100     1.524757
 H    -3.380704    -2.669442     3.093892
2
[ZnBr]+
Br     0.002450     0.023080    -0.143888
Zn    -0.001110    -0.003886     2.464606
3
[ZnBr2]
Br     0.015609     0.149198    -0.148726
Zn     0.001887     0.024325     2.280374
Br    -0.233230    -2.226666     3.171652
9
[ZnBr2(MeCN)]
 N     0.168036    -0.048757    -0.093952
Zn     0.342433    -0.285487     1.963260
Br     2.641438     0.166900     2.597116
Br    -0.612673    -2.437934     2.563760
 C     0.074068    -0.014211    -1.240723
 C    -0.044949     0.024727    -2.686142
 H    -0.415611     1.005190    -2.985536
 H     0.935647    -0.152720    -3.128057
 H    -0.742884    -0.749712    -3.004600
15
[ZnBr2(MeCN)2]
Zn     1.149957    -0.517659    -0.776086
Br     1.958995    -2.750272    -1.165782
Br     1.500013     0.651974     1.298986
 N    -0.897669    -0.457832    -1.246046
 N     1.778311     0.728323    -2.346945
 C     2.176391     1.429180    -3.168910
 C     2.676466     2.315342    -4.204332
 C    -2.029461    -0.482449    -1.455133
 C    -3.456690    -0.515296    -1.720076
 H    -3.823678     0.505895    -1.822106
 H    -3.634713    -1.068337    -2.642380
 H    -3.959826    -1.008851    -0.888669
 H     1.858249     2.573142    -4.876797
 H     3.071938     3.218030    -3.738642
 H     3.465839     1.807126    -4.757962
21
[ZnBr2(MeCN)3]
 N    -1.118770    -0.614322     1.562854
Zn     0.588634    -0.991223     0.275363
 N     1.578222    -2.680109    -0.658780
Br     2.274948    -0.838927     2.131014
 N    -1.195147    -1.873659    -1.058329
Br     0.807250     0.929277    -1.237720
 C     2.196428    -3.511860    -1.160450
 C     2.976294    -4.561354    -1.796863
 C    -2.001372    -2.008969    -1.871613
 C    -3.018100    -2.170025    -2.901556
 C    -1.989451    -0.376894     2.277744
 C    -3.091750    -0.080071     3.178630
 H     3.652559    -5.001079    -1.064047
 H     2.302100    -5.325236    -2.183797
 H     3.551554    -4.129512    -2.615824
 H    -2.825322    -0.396724     4.186910
 H    -3.282448     0.993069     3.168089
 H    -3.980593    -0.615399     2.845054
 H    -3.989528    -2.317758    -2.430346
 H    -3.044686    -1.273744    -3.521478
 H    -2.774569    -3.034473    -3.518916
27
[ZnBr2(MeCN)4]
Br    -1.372028    -1.077670     1.969846
Zn     0.014888    -0.197662     0.036813
Br     1.392228    -2.201564    -0.682560
 N     1.599768     0.703138     1.310426
 N    -1.568087    -0.471336    -1.495005
 N    -0.995801     1.868559     0.328563
 N     1.033508     1.049503    -1.634212
 C     2.430626     1.024150     2.040406
 C     3.482172     1.431573     2.961173
 C     1.612706     1.541515    -2.500620
 C     2.345690     2.159775    -3.597446
 H     1.874745     3.107026    -3.859346
 H     3.375883     2.335975    -3.288440
 H     2.331806     1.493299    -4.459707
 C    -2.405754    -0.766667    -2.227950
 C    -3.466122    -1.139418    -3.153341
 C    -1.567994     2.811787     0.661917
 C    -2.293017     3.999778     1.092037
 H    -2.807239     4.439540     0.237831
 H    -3.021036     3.719153     1.853274
 H    -1.589385     4.721184     1.506900
 H     3.074515     2.138438     3.683568
 H     3.863548     0.553404     3.482073
 H     4.288149     1.903917     2.399897
 H    -4.003226    -0.243936    -3.465417
 H    -3.029296    -1.628120    -4.023978
 H    -4.152385    -1.823776    -2.654568
