43
[Co(DIM)Br2]+ (III) singlet
C                 2.652809   -1.558994   -0.678080
C                 3.114921   -0.731196   -1.821520
N                 1.503285   -1.216489   -0.200288
N                 2.414892    0.334193   -2.025945
C                 4.280151   -1.156128   -2.660363
H                 5.195503   -0.658262   -2.310836
H                 4.430621   -2.236054   -2.591793
H                 4.121434   -0.884515   -3.707348
C                 3.496683   -2.662234   -0.119365
H                 3.085047   -3.637817   -0.412475
H                 4.524800   -2.593899   -0.478747
H                 3.496327   -2.614866    0.974566
Co                 0.800805    0.436409   -0.943880
N                 0.198329    2.224350   -1.588307
N                -0.931935    0.411867    0.041232
C                -1.255857    2.366924   -1.322053
H                -1.548545    3.420281   -1.380281
H                -1.794607    1.798005   -2.084985
C                -1.496228    1.785543    0.060300
H                -2.561321    1.752117    0.311351
H                -0.961506    2.357734    0.823641
C                 2.716156    1.204831   -3.170792
H                 3.801172    1.287302   -3.282180
H                 2.321198    0.702508   -4.063466
C                 0.602666    2.641984   -2.949127
H                 0.126671    1.970784   -3.668404
H                 0.234100    3.661246   -3.115744
C                 0.973366   -1.897665    0.987863
H                 1.516546   -1.492437    1.851879
H                 1.200076   -2.965699    0.919564
C                -0.974608   -0.270593    1.353771
H                -0.328692    0.277081    2.044640
H                -2.005844   -0.231546    1.724388
C                -0.526701   -1.718342    1.193907
H                -0.786770   -2.265600    2.106172
H                -1.078812   -2.184139    0.367180
C                 2.121591    2.604832   -3.064928
H                 2.414275    3.139614   -3.974718
H                 2.567629    3.139542   -2.216305
H                 0.672736    2.862975   -0.943699
H                -1.528759   -0.136969   -0.584217
Br                 1.996185    1.567048    0.884262
Br                -0.307272   -0.760291   -2.784584
45
[Co(DIM)(NO3)] AF-triplet
Co                 0.122640    0.194838   -0.845138
O                 0.562200   -0.987132   -2.604036
O                 1.753886   -1.215199   -4.411541
O                 2.074217    0.513069   -3.116155
N                -0.205048    2.072060   -0.173367
N                -1.894087    0.264810   -0.941188
N                 0.006490   -1.729439    0.182932
N                 1.477902   -0.556286   -3.392609
N                 2.139469    0.063075   -0.017910
C                -1.505379    2.386172   -0.024089
C                -2.439383    1.363966   -0.397124
C                -2.684728   -0.918155   -1.254571
C                -2.407961   -2.085743   -0.289492
C                -0.992294   -2.662793   -0.367752
C                 1.380952   -2.260910    0.201766
C                 2.293625   -1.178350    0.769789
C                 2.610678    1.271334    0.691993
C                 2.231951    2.549300   -0.064641
C                 0.809421    3.044209    0.211482
C                -1.901565    3.739636    0.504610
C                -3.927806    1.477381   -0.174736
H                -3.761971   -0.715268   -1.258194
H                -2.414847   -1.251264   -2.266833
H                -2.614230   -1.764369    0.741759
H                -3.111682   -2.894109   -0.526498
H                -0.952905   -3.618374    0.177913
H                -0.721771   -2.860987   -1.410591
H                 1.457093   -3.178722    0.802647
H                 1.659480   -2.496170   -0.831062
H                 1.982993   -0.956294    1.797843
H                 3.337046   -1.519313    0.795978
H                 2.141577    1.274587    1.683482
H                 3.699166    1.219643    0.841243
H                 2.922371    3.348564    0.231404
H                 2.368720    2.385163   -1.142006
H                 0.724399    3.278391    1.285654
H                 0.661035    3.996317   -0.321570
H                -2.981644    3.887968    0.539152
H                -1.500606    3.896008    1.516692
H                -1.473655    4.534056   -0.123239
H                -4.476928    1.421931   -1.125386
H                -4.286852    0.645020    0.445931
H                -4.209236    2.406381    0.322860
H                -0.261268   -1.529678    1.148216
H                 2.689222   -0.025900   -0.874223
44
Fig.S12 cyclam HM4 AF-singlet
Co                 0.289248   -0.416455   -0.470291
N                -0.070508   -2.286762   -1.042726
N                 2.031723   -0.831604   -1.377966
C                 2.495037    0.109429   -2.419130
C                 2.911806    1.454672   -1.795668
C                 2.179018    1.850400   -0.500294
N                 0.728851    1.531908   -0.505308
C                 0.000741    2.183432   -1.630527
C                -1.337886    1.497273   -1.789939
N                -1.096750    0.031694   -1.907924
C                -2.411493   -0.694603   -1.816143
C                -2.350069   -2.229152   -1.799895
C                -1.407812   -2.855640   -0.761859
H                -1.380414   -3.943497   -0.892792
H                -1.694647   -2.621971    0.265271
H                -3.372230   -2.582739   -1.627105
H                -2.044830   -2.594988   -2.790573
H                -3.021918   -0.375694   -2.669048
H                -2.890748   -0.341481   -0.903973
H                -0.686765   -0.147777   -2.828984
H                -1.880111    1.871346   -2.665061
H                -1.951621    1.652403   -0.898903
H                 0.587422    2.063632   -2.542821
H                -0.118029    3.253895   -1.431325
H                 0.337900    1.868033    0.378323
H                 2.306226    2.926248   -0.332779
H                 2.597049    1.319145    0.357751
H                 3.977357    1.420205   -1.544538
H                 2.786378    2.233194   -2.554658
H                 1.675346    0.226844   -3.134778
H                 3.346701   -0.325847   -2.954506
O                 1.344298   -0.803073    1.049764
N                -1.414802    0.448349    1.785585
O                -1.266533   -0.261019    0.719688
O                -0.488201    1.207809    2.094251
H                 1.110594   -0.073913    1.649762
C                 1.175081   -3.067572   -0.873384
H                 1.458412   -3.089450    0.179318
H                 1.051085   -4.088172   -1.251868
C                 2.165309   -2.276692   -1.732193
H                 1.898931   -2.390449   -2.788725
H                 3.201623   -2.596987   -1.592695
H                -0.089905   -2.132557   -2.053988
H                 2.582855   -0.701517   -0.525631
44
Fig.S12 cyclam HM3-HM4 TS AF-triplet
Co                -0.351673    0.424307    0.014647
N                 1.824400    0.462576   -0.218875
C                 2.508539    1.541609   -0.963082
C                 1.830737    2.900913   -0.789660
C                 0.545918    3.047287   -1.606163
N                -0.603081    2.361945   -0.979075
C                -1.789734    2.335884   -1.865827
C                -2.827397    1.370082   -1.307654
N                -2.171520    0.062928   -1.137763
C                -3.013697   -0.968408   -0.499695
C                -2.379154   -2.355091   -0.629107
C                -1.032723   -2.536578    0.073829
H                -0.719556   -3.587794   -0.005870
H                -1.119118   -2.293530    1.140293
H                -3.078807   -3.091629   -0.218232
H                -2.253737   -2.589113   -1.696844
H                -4.012151   -0.983784   -0.961101
H                -3.130748   -0.691887    0.554458
H                -1.899598   -0.275616   -2.062662
H                -3.693124    1.306224   -1.981266
H                -3.177481    1.701291   -0.324659
H                -1.457817    1.978532   -2.847859
H                -2.215872    3.339472   -1.993130
H                -0.857257    2.904580   -0.150661
H                 0.693603    2.604106   -2.598041
H                 0.304936    4.110145   -1.750585
H                 1.629574    3.095272    0.273601
H                 2.534585    3.670248   -1.128720
H                 2.496366    1.268512   -2.024614
H                 3.559685    1.596296   -0.646925
N                -0.985827    1.019683    2.714672
O                 0.285809    0.000264    2.453355
O                -0.671868    1.930810    3.487717
O                -1.529890    1.266973    1.553830
H                -0.181195   -0.855848    2.395778
C                 1.371560   -1.950559   -0.046518
H                 1.369552   -1.916493    1.048481
H                 1.697366   -2.950948   -0.362098
C                 2.302164   -0.884703   -0.612751
H                 2.280714   -0.932499   -1.707682
H                 3.335071   -1.055185   -0.282688
N                 0.001339   -1.653696   -0.505265
H                -0.025857   -1.748979   -1.522126
H                 2.048480    0.586044    0.771376
48
Fig.S12 TIM HM3 AF-triplet
Co                 0.284993    0.023210    0.325038
C                 3.049864    0.998842   -0.873223
C                 2.377451    2.292231   -0.416298
C                 1.125426    2.644878   -1.214783
C                -2.474685   -1.397724   -0.146248
C                -1.764616   -2.742719   -0.338817
C                -0.522392   -2.950606    0.538671
H                -0.231457   -4.004070    0.523285
H                -0.768726   -2.679493    1.571241
H                -2.485506   -3.524482   -0.073166
H                -1.497409   -2.881257   -1.393736
H                -3.436899   -1.435526   -0.662733
H                -2.665695   -1.250978    0.924250
H                 1.357364    2.660603   -2.288697
H                 0.775124    3.650911   -0.947770
H                 2.126299    2.218392    0.650532
H                 3.098343    3.109049   -0.532927
H                 3.250207    1.039733   -1.951743
H                 4.014813    0.882231   -0.364964
N                -0.297424    0.892990    2.969637
O                 1.170610    1.124092    3.036528
O                -0.924158    1.977604    2.912912
O                -0.587512   -0.111002    2.142244
H                 1.529282    0.215184    3.072193
N                 0.046636    1.688860   -0.962215
N                -1.649588   -0.275195   -0.580285
N                 0.559332   -2.068308    0.120931
N                 2.208301   -0.166179   -0.580490
C                -1.045406    1.745022   -1.640172
C                -2.071552    0.681609   -1.327415
C                -1.293751    2.786584   -2.688723
H                -2.278864    2.703054   -3.146830
H                -1.182436    3.785314   -2.246438
H                -0.528160    2.698111   -3.471595
C                -3.447272    0.856500   -1.900935
H                -3.795986    1.876290   -1.698319
H                -3.409892    0.739804   -2.991922
H                -4.171258    0.151345   -1.493433
C                 1.600683   -2.456544   -0.523774
C                 2.577746   -1.360107   -0.878827
C                 1.934801   -3.852039   -0.959906
H                 2.222780   -3.840534   -2.017425
H                 2.802087   -4.217740   -0.394625
H                 1.105003   -4.547069   -0.829045
C                 3.862473   -1.731880   -1.552905
H                 3.650385   -2.063612   -2.578533
H                 4.561114   -0.894497   -1.591098
H                 4.329982   -2.575591   -1.033090
48
Fig.S12 TIM HM4 singlet
Co                -0.037075    0.950220   -0.354674
N                -0.413346   -0.942803   -0.501028
N                 1.298829    0.510119   -1.692114
C                 2.172176    1.537330   -2.266443
C                 2.760440    2.454534   -1.186714
C                 1.709068    3.304179   -0.412659
N                -1.602753    1.354307   -1.492643
C                -2.830765    0.538469   -1.523340
C                -2.629963   -0.972055   -1.400895
C                -1.762803   -1.419406   -0.211711
H                -1.797603   -2.504611   -0.101433
H                -2.099805   -0.957667    0.717143
H                -3.626866   -1.412474   -1.288983
H                -2.187366   -1.374039   -2.320231
H                -3.375814    0.744994   -2.449787
H                -3.450283    0.893982   -0.690055
H                 1.797323    4.362366   -0.662426
H                 1.859575    3.191589    0.660204
H                 3.321091    1.841053   -0.478656
H                 3.459343    3.129763   -1.689937
H                 1.558152    2.118370   -2.964560
H                 2.984155    1.080409   -2.834601
O                 1.329985    0.644472    0.892155
N                -1.247748    2.065705    2.058142
O                -1.345056    1.242304    1.060319
H                 1.191313    1.362033    1.532981
C                -1.672759    2.601245   -1.820338
C                -0.432454    3.383125   -1.544882
C                 0.425214   -1.597395   -1.230528
C                 1.514369   -0.754495   -1.813539
C                 0.336519   -3.033187   -1.634781
H                 1.196396   -3.573191   -1.217239
H                -0.581990   -3.514904   -1.301508
H                 0.409206   -3.107393   -2.726773
C                 2.671576   -1.364605   -2.544502
H                 3.606771   -0.891193   -2.227809
H                 2.733623   -2.436544   -2.352283
H                 2.560695   -1.207122   -3.624922
C                -2.903257    3.257929   -2.360641
H                -2.763058    4.331559   -2.492082
H                -3.183623    2.809463   -3.322563
H                -3.734697    3.085280   -1.665144
C                -0.209918    4.691819   -2.238198
H                -0.701257    4.678128   -3.215518
H                -0.655553    5.505931   -1.650468
H                 0.851876    4.900729   -2.380221
N                 0.366908    2.812015   -0.707964
O                -0.217524    2.728747    2.143858
48
Fig.S12 TIM HM3-HM4 TS quintet
Co                -0.169870   -0.211195   -0.061217
C                 2.591733    0.760059   -1.275667
C                 1.914190    2.056542   -0.833523
C                 0.658479    2.395920   -1.630805
C                -2.911101   -1.675345   -0.578161
C                -2.177159   -3.013403   -0.721164
C                -0.961366   -3.182276    0.200395
H                -0.656180   -4.231681    0.226722
H                -1.242548   -2.882207    1.216485
H                -2.895283   -3.800358   -0.463650
H                -1.872951   -3.168961   -1.763678
H                -3.854425   -1.737584   -1.126349
H                -3.142707   -1.513366    0.482609
H                 0.889579    2.411110   -2.704792
H                 0.301156    3.400219   -1.366099
H                 1.669236    1.994882    0.234395
H                 2.631700    2.874364   -0.963595
H                 2.798395    0.791314   -2.353755
H                 3.554284    0.653404   -0.760715
N                -0.459133    0.333373    2.704454
O                 1.048079    0.186313    2.182454
O                -0.609488    1.378162    3.352184
O                -1.269402    0.023166    1.711753
H                 1.151063   -0.785765    2.186419
N                -0.414304    1.433069   -1.375218
N                -2.089579   -0.546776   -1.005048
N                 0.123045   -2.300540   -0.213376
N                 1.750954   -0.404782   -0.983143
C                -1.497678    1.473703   -2.068134
C                -2.513008    0.399389   -1.765334
C                -1.742818    2.505819   -3.127378
H                -2.724747    2.415459   -3.590875
H                -1.637140    3.508760   -2.693648
H                -0.972710    2.412953   -3.905374
C                -3.880333    0.549414   -2.365768
H                -4.248326    1.564658   -2.175130
H                -3.819663    0.428567   -3.455291
H                -4.601489   -0.164674   -1.969212
C                 1.175676   -2.696383   -0.835101
C                 2.155701   -1.604674   -1.195464
C                 1.516548   -4.101773   -1.233699
H                 1.913539   -4.104653   -2.254698
H                 2.308110   -4.489425   -0.578328
H                 0.656746   -4.771292   -1.187263
C                 3.482204   -1.988137   -1.776722
H                 3.345953   -2.280753   -2.827158
H                 4.197020   -1.164135   -1.735004
H                 3.892771   -2.855501   -1.249179
44
Fig.S13 cyclam AM3 quintet
Co                 0.140668    0.788551   -0.758956
N                 2.148865    0.957826   -0.157517
C                 2.891162    2.031940   -0.848527
C                 2.211988    3.398214   -0.685017
C                 0.927302    3.607639   -1.496469
N                -0.217679    2.860388   -0.930536
C                -1.480852    3.018377   -1.685564
C                -2.476491    1.962876   -1.206489
N                -1.877764    0.617634   -1.386332
C                -2.607494   -0.460748   -0.678554
C                -1.929943   -1.826448   -0.843040
C                -0.642787   -2.033102   -0.036341
H                -0.407251   -3.104884    0.016370
H                -0.778325   -1.664990    0.986025
H                -2.647034   -2.586461   -0.511661
H                -1.734196   -2.017079   -1.908375
H                -3.639093   -0.513099   -1.052786
H                -2.644385   -0.184407    0.380514
H                -1.884486    0.396888   -2.384502
H                -3.428031    2.052544   -1.744960
H                -2.666447    2.093160   -0.135481
H                -1.253706    2.861180   -2.746694
H                -1.898705    4.026083   -1.566363
H                -0.364252    3.169397    0.036017
H                 1.070875    3.258404   -2.526355
H                 0.686625    4.679320   -1.535383
H                 2.004829    3.579481    0.378723
H                 2.929306    4.161871   -1.007426
H                 2.956119    1.769473   -1.912044
H                 3.916397    2.086177   -0.454169
N                -0.033983    1.754891    2.391424
O                 1.876755    1.361864    2.660291
O                -0.179114    2.945436    2.094974
O                -0.582831    0.828628    1.759953
H                 1.723022    0.405602    2.771141
C                 1.750567   -1.425219    0.191024
H                 1.481024   -1.222925    1.233300
H                 2.168675   -2.437439    0.126877
C                 2.761263   -0.382092   -0.283756
H                 3.005883   -0.549777   -1.339650
H                 3.687590   -0.455081    0.301551
N                 0.509548   -1.299521   -0.613004
H                 0.690275   -1.677982   -1.544698
H                 2.101198    1.186596    0.855367
44
Fig.S13 cyclam AM4 triplet
Co                 0.174768    0.823522   -0.631336
N                 1.998767    0.927515   -0.500898
C                 2.868640    2.026547   -0.894725
C                 2.241062    3.398013   -0.678303
C                 0.972478    3.597085   -1.496152
N                -0.124966    2.771539   -0.952166
C                -1.394413    2.951310   -1.700139
C                -2.393363    1.959037   -1.139472
N                -1.761891    0.616514   -1.218356
C                -2.579049   -0.430514   -0.559788
C                -1.960514   -1.812767   -0.733151
C                -0.648774   -1.998227    0.020607
H                -0.331466   -3.047319   -0.026158
H                -0.759214   -1.711549    1.068961
H                -2.674804   -2.555172   -0.361070
H                -1.805189   -2.016976   -1.802626
H                -3.585801   -0.409397   -0.995129
H                -2.648983   -0.166306    0.498677
H                -1.695681    0.368887   -2.211712
H                -3.338725    1.973858   -1.692694
H                -2.589846    2.167237   -0.083627
H                -1.197212    2.743345   -2.757699
H                -1.749773    3.983279   -1.601810
H                -0.291909    3.055805    0.024857
H                 1.131891    3.307338   -2.541107
H                 0.657824    4.648121   -1.473249
H                 2.013914    3.535971    0.387575
H                 2.971876    4.161342   -0.966434
H                 3.150148    1.908215   -1.955144
H                 3.797154    1.952811   -0.309771
N                -0.784481    1.648801    2.242384
O                 2.340616    1.138858    2.390438
O                -0.688999    2.823520    1.843458
O                -0.448889    0.729776    1.416090
H                 1.614567    0.581036    2.712639
C                 1.735252   -1.375520    0.126796
H                 1.580843   -1.171563    1.189533
H                 2.078463   -2.407337   -0.005401
C                 2.695338   -0.360415   -0.460110
H                 3.000537   -0.651310   -1.478568
H                 3.603696   -0.279852    0.150872
N                 0.433978   -1.163694   -0.553717
H                 0.545916   -1.448130   -1.532348
H                 2.111302    1.225950    1.442875
41
Fig.S13 cyclam AM5 triplet
Co                -1.096769   -0.133458    0.087958
N                 0.722112   -0.009169    0.310060
C                 1.600446    1.081916   -0.076380
C                 0.966387    2.462403    0.050939
C                -0.292023    2.621052   -0.792327
N                -1.392959    1.814895   -0.226236
C                -2.671887    2.006080   -0.952856
C                -3.661232    1.003621   -0.392296
N                -3.030389   -0.336222   -0.505656
C                -3.845730   -1.396514    0.132357
C                -3.215609   -2.771545   -0.057411
C                -1.921886   -2.962658    0.725046
H                -1.602598   -4.011353    0.680021
H                -2.063116   -2.685171    1.772459
H                -3.932670   -3.526526    0.283116
H                -3.035193   -2.952388   -1.127172
H                -4.850990   -1.375334   -0.306827
H                -3.922199   -1.149438    1.194783
H                -2.976987   -0.560669   -1.504789
H                -4.617344    1.028884   -0.926796
H                -3.838023    1.193004    0.671047
H                -2.490657    1.811647   -2.016017
H                -3.027523    3.036250   -0.837136
H                -1.534213    2.104482    0.752889
H                -0.119644    2.287520   -1.822267
H                -0.606337    3.672372   -0.818411
H                 0.725169    2.666768    1.102528
H                 1.703408    3.206109   -0.271288
H                 1.925035    0.921705   -1.119477
H                 2.507330    1.035563    0.543732
N                -1.901910    0.698097    3.011822
O                -1.698116    1.868295    2.628660
O                -1.751267   -0.225042    2.142665
C                 0.438715   -2.310977    0.951154
H                 0.210233   -2.117199    2.002627
H                 0.807025   -3.337103    0.842252
C                 1.423210   -1.284788    0.425748
H                 1.802821   -1.582969   -0.566060
H                 2.290979   -1.188550    1.091774
N                -0.823042   -2.120555    0.192245
H                -0.654017   -2.422829   -0.772252
42
Fig.S13 cyclam AM6 triplet
Co                -1.054376    0.334156    0.315127
N                 0.895280    0.493652    0.766909
C                 1.690307    1.540271    0.074145
C                 1.060211    2.920164    0.201780
C                -0.218207    3.070452   -0.612413
N                -1.331226    2.289982   -0.027382
C                -2.618438    2.477593   -0.748132
C                -3.602011    1.488236   -0.163139
N                -2.970467    0.144836   -0.271738
C                -3.763827   -0.928354    0.375773
C                -3.135571   -2.298382    0.149288
C                -1.837708   -2.513030    0.916926
H                -1.512617   -3.556051    0.826203
H                -1.965074   -2.274162    1.974957
H                -3.850335   -3.057669    0.482534
H                -2.967039   -2.455751   -0.925481
H                -4.770197   -0.898171   -0.057948
H                -3.828680   -0.689132    1.440197
H                -2.893434   -0.086165   -1.269862
H                -4.557020    1.492309   -0.697742
H                -3.773662    1.684289    0.898518
H                -2.442714    2.272941   -1.809020
H                -2.958349    3.511646   -0.631559
H                -1.465263    2.576276    0.956823
H                -0.072301    2.728998   -1.642388
H                -0.532401    4.120915   -0.634772
H                 0.861004    3.148751    1.257780
H                 1.784319    3.655190   -0.163762
H                 1.771676    1.245866   -0.976692
H                 2.692472    1.535309    0.518282
N                -1.862669    1.064465    3.187645
O                -1.852820    2.231385    2.786666
O                -1.548820    0.149449    2.335151
C                 0.532081   -1.869965    1.158014
H                 0.309108   -1.707982    2.215798
H                 0.886925   -2.895184    1.012945
C                 1.526529   -0.852805    0.650107
H                 1.744963   -1.019309   -0.409067
H                 2.460642   -0.871864    1.219721
N                -0.734667   -1.660548    0.403304
H                -0.569754   -1.921624   -0.576029
H                 0.849963    0.741375    1.761936
44
Fig.S13 cyclam AM3-AM4 TS triplet
Co                 0.047891    0.052545    0.010389
N                 1.919822    0.227888    0.495931
C                 2.756745    1.260687   -0.117333
C                 2.145380    2.654576    0.006959
C                 0.855305    2.820265   -0.787450
N                -0.239738    2.020567   -0.191991
C                -1.536805    2.240249   -0.882160
C                -2.519404    1.218271   -0.341853
N                -1.899790   -0.119544   -0.517030
C                -2.709253   -1.194831    0.102072
C                -2.063474   -2.562676   -0.094177
C                -0.775940   -2.753533    0.700950
H                -0.466337   -3.806310    0.671895
H                -0.927212   -2.468590    1.746093
H                -2.779002   -3.327687    0.227601
H                -1.867882   -2.730479   -1.163584
H                -3.714403   -1.183050   -0.339578
H                -2.796576   -0.963329    1.167851
H                -1.881062   -0.309069   -1.524330
H                -3.486990    1.275892   -0.854461
H                -2.672922    1.369332    0.732023
H                -1.373596    2.078450   -1.953692
H                -1.891040    3.266220   -0.729552
H                -0.357361    2.347601    0.772317
H                 0.991083    2.476982   -1.819486
H                 0.550622    3.875040   -0.812841
H                 1.950456    2.881127    1.064673
H                 2.869968    3.391376   -0.359011
H                 2.928948    1.034514   -1.184543
H                 3.744488    1.259729    0.372175
N                -0.524922    0.917203    3.158039
O                 1.785461    0.728845    2.961901
O                -0.814953    2.052939    2.832674
O                -0.951769   -0.128190    2.704527
H                 1.741772   -0.164998    3.342608
C                 1.586052   -2.108185    0.946670
H                 1.348476   -1.903542    1.995542
H                 1.950571   -3.138165    0.853701
C                 2.577356   -1.083582    0.427992
H                 2.854595   -1.329299   -0.611701
H                 3.498869   -1.096979    1.030168
N                 0.330643   -1.919940    0.172028
H                 0.516725   -2.247639   -0.781096
H                 1.826821    0.515970    1.827006
39
[Co(cyclam)]3+ (III) triplet
C                 2.879731   -1.476970   -0.492494
C                 3.189790   -0.815245   -1.815465
N                 1.405534   -1.367296   -0.269798
N                 2.670486    0.584854   -1.747609
Co                 0.886180    0.496157   -0.829681
N                 0.367009    2.359659   -1.389615
N                -0.898272    0.407480    0.087936
C                -1.107006    2.470046   -1.166042
H                -1.396418    3.525022   -1.172528
H                -1.602490    1.950725   -1.991803
C                -1.416809    1.807825    0.156736
H                -2.491507    1.784722    0.360200
H                -0.899832    2.309573    0.979884
C                 2.766544    1.295370   -3.047249
H                 3.819907    1.270936   -3.349148
H                 2.176792    0.728212   -3.773538
C                 0.773767    2.829847   -2.737489
H                 0.234560    2.221612   -3.469768
H                 0.441424    3.870266   -2.828563
C                 0.998105   -1.837927    1.077697
H                 1.536769   -1.229803    1.810467
H                 1.330581   -2.878313    1.168666
C                -0.994990   -0.303869    1.387077
H                -0.405673    0.262869    2.114044
H                -2.048525   -0.279661    1.688397
C                -0.505929   -1.740642    1.282556
H                -0.753437   -2.251500    2.218247
H                -1.033034   -2.262221    0.471919
C                 2.277654    2.732240   -2.943271
H                 2.524594    3.242534   -3.879419
H                 2.805354    3.254241   -2.133289
H                 0.839570    2.948271   -0.691640
H                -1.471447   -0.106414   -0.594046
H                 3.243502    1.099520   -1.066075
H                 0.933674   -1.955972   -0.968194
H                 4.264560   -0.791667   -2.018475
H                 2.673443   -1.317706   -2.638574
H                 3.374481   -0.956957    0.333268
H                 3.169733   -2.531782   -0.485339
46
Fig.S13 DIM AM3 AF-triplet
C                 2.743292   -1.369943   -0.491564
C                 3.131272   -0.616182   -1.742050
N                 1.509513   -1.269468   -0.139557
N                 2.145407   -0.119563   -2.400775
C                 4.592430   -0.510331   -2.063007
H                 5.115963   -0.070667   -1.204730
H                 5.015064   -1.510948   -2.217078
H                 4.788958    0.101017   -2.944021
C                 3.798085   -2.146380    0.232797
H                 4.267738   -2.862727   -0.452804
H                 4.587471   -1.460740    0.566603
H                 3.400185   -2.678207    1.097977
Co                 0.308791   -0.036457   -1.317535
N                 0.439750    2.093663   -1.462737
N                -1.159635    0.373161    0.148952
C                -0.891867    2.542146   -0.986645
H                -0.921314    3.632100   -0.860627
H                -1.623152    2.259627   -1.751536
C                -1.210284    1.845796    0.333805
H                -2.187993    2.168217    0.712219
H                -0.449001    2.113129    1.075127
C                 2.293817    0.697376   -3.598183
H                 3.242093    0.515911   -4.112282
H                 1.479551    0.417604   -4.275425
C                 0.775936    2.625632   -2.800588
H                 0.015829    2.255570   -3.497480
H                 0.718208    3.723214   -2.785420
C                 0.972315   -1.970173    1.034744
H                 1.456587   -1.570917    1.935302
H                 1.228131   -3.034094    0.968629
C                -1.027581   -0.388559    1.415281
H                -0.301846    0.138076    2.045489
H                -1.988616   -0.392813    1.945308
C                -0.546975   -1.822482    1.161837
H                -0.855800   -2.448905    2.006609
H                -1.038919   -2.219369    0.263191
C                 2.166671    2.192686   -3.260603
H                 2.408760    2.753795   -4.170474
H                 2.913122    2.458466   -2.499729
H                 1.142227    2.432345   -0.801899
H                -2.023176    0.081907   -0.319055
O                -0.776923   -0.438548   -3.004855
N                -1.844040   -1.186865   -2.803886
O                -2.924954   -0.319104   -2.260505
O                -1.758398   -2.316537   -2.243774
H                -3.624158   -0.968273   -2.043678
46
Fig.S13 DIM AM3-AM4 TS triplet
C                 2.830436   -1.412326   -0.410269
C                 3.251668   -0.646445   -1.617680
N                 1.677270   -1.068454    0.065889
N                 2.534552    0.401464   -1.862153
C                 4.401865   -1.110574   -2.458281
H                 5.318564   -0.572339   -2.178625
H                 4.578320   -2.179866   -2.317945
H                 4.205104   -0.915904   -3.516644
C                 3.726659   -2.461943    0.174157
H                 3.423537   -3.457314   -0.180137
H                 4.763389   -2.294703   -0.127837
H                 3.668823   -2.457653    1.266017
Co                 0.872762    0.491931   -0.802435
N                 0.239318    2.228168   -1.515905
N                -0.852120    0.365735    0.034712
C                -1.237153    2.290136   -1.343476
H                -1.590565    3.324697   -1.422523
H                -1.684671    1.694275   -2.142743
C                -1.530273    1.669666    0.010763
H                -2.613579    1.554874    0.164273
H                -1.144531    2.322069    0.811890
C                 2.828056    1.225418   -3.040197
H                 3.911610    1.318175   -3.166712
H                 2.432648    0.696314   -3.917697
C                 0.685384    2.622636   -2.872911
H                 0.247187    1.916179   -3.584142
H                 0.295884    3.624904   -3.092591
C                 1.145878   -1.714355    1.272034
H                 1.554464   -1.173725    2.137563
H                 1.492582   -2.749987    1.329721
C                -0.980318   -0.283982    1.342033
H                -0.498887    0.323941    2.126597
H                -2.048859   -0.357364    1.598536
C                -0.378503   -1.686328    1.332125
H                -0.669798   -2.205437    2.252644
H                -0.794645   -2.253235    0.490311
C                 2.207606    2.617299   -2.960796
H                 2.505875    3.155836   -3.867046
H                 2.623758    3.165863   -2.104388
H                 0.638495    2.916412   -0.868524
H                -1.473157   -0.418999   -0.839843
O                 0.299584   -0.925639   -3.315130
N                -0.878238   -0.736909   -3.555174
O                -2.042753   -1.140993   -1.591090
H                -1.529001   -1.962894   -1.516364
O                -1.398606    0.201655   -4.118451
46
Fig.S13 DIM AM4 triplet
C                 2.707370   -1.438031   -0.411551
C                 3.129526   -0.672891   -1.624862
N                 1.532721   -1.129798    0.027724
N                 2.345374    0.302099   -1.943769
C                 4.300551   -1.113261   -2.447138
H                 5.020166   -0.292374   -2.557233
H                 4.806743   -1.972734   -2.007418
H                 3.950673   -1.380880   -3.452601
C                 3.603017   -2.488890    0.160877
H                 3.593601   -3.377664   -0.485228
H                 4.632624   -2.114997    0.185758
H                 3.302567   -2.776262    1.169430
Co                 0.756311    0.466683   -0.796341
N                 0.266041    2.289821   -1.415053
N                -0.602070    0.685287    0.423727
C                -1.141349    2.523473   -1.005806
H                -1.394188    3.586954   -1.072469
H                -1.778900    1.949619   -1.682816
C                -1.268007    1.981616    0.409360
H                -2.316723    1.895818    0.720131
H                -0.767597    2.653522    1.125682
C                 2.512833    1.012317   -3.213014
H                 3.563991    1.019767   -3.513734
H                 1.953031    0.432469   -3.959855
C                 0.507701    2.574078   -2.849217
H                -0.090300    1.863285   -3.426948
H                 0.157901    3.590609   -3.067180
C                 0.915251   -1.855246    1.145105
H                 1.343111   -1.474851    2.082374
H                 1.157587   -2.918800    1.067633
C                -1.045639   -0.247187    1.437836
H                -0.661533    0.079911    2.419789
H                -2.141868   -0.206169    1.492055
C                -0.598819   -1.675365    1.146905
H                -1.013292   -2.329605    1.921440
H                -1.011769   -1.989255    0.181152
C                 1.990551    2.446724   -3.177756
H                 2.161816    2.874471   -4.171466
H                 2.574930    3.041063   -2.461954
H                 0.852184    2.936852   -0.877505
H                -2.252222   -0.327797   -1.540757
O                -0.600532   -0.383332   -2.238892
N                -0.426747   -1.314479   -3.116711
O                -3.139269   -0.386002   -1.120381
O                 0.688947   -1.842380   -3.136189
H                -3.184084    0.406122   -0.564386
43
Fig.S13 DIM AM5 AF-triplet
C                 2.685634   -1.303030   -0.482058
C                 3.096428   -0.549974   -1.716644
N                 1.430596   -1.258634   -0.194853
N                 2.119048   -0.152219   -2.450714
C                 4.558434   -0.314240   -1.954948
H                 4.740609    0.396249   -2.761877
H                 5.017195    0.069152   -1.035501
H                 5.057051   -1.263479   -2.191352
C                 3.685175   -2.049169    0.348211
H                 3.383928   -3.102533    0.420224
H                 4.694207   -1.994083   -0.060690
H                 3.686537   -1.648002    1.370669
Co                 0.189321   -0.150236   -1.514612
N                 0.574735    2.009119   -1.450192
N                -0.936549    0.382457    0.153053
C                -0.648839    2.575345   -0.846473
H                -0.540296    3.648087   -0.641084
H                -1.463223    2.436131   -1.565855
C                -0.932581    1.804007    0.433532
H                -1.896364    2.093577    0.878653
H                -0.159109    2.017844    1.189066
C                 2.306076    0.667974   -3.643506
H                 3.246114    0.435949   -4.153095
H                 1.480527    0.437055   -4.322849
C                 0.911784    2.633097   -2.746336
H                 0.112548    2.377880   -3.450405
H                 0.929015    3.726614   -2.632869
C                 0.925512   -1.971684    0.979101
H                 1.397867   -1.553416    1.879258
H                 1.228975   -3.024836    0.918768
C                -1.094559   -0.455400    1.319134
H                -0.600141   -0.000790    2.191387
H                -2.174032   -0.475033    1.547010
C                -0.594402   -1.880174    1.091292
H                -0.907919   -2.494197    1.942494
H                -1.059270   -2.293920    0.188668
C                 2.262238    2.159310   -3.278041
H                 2.492134    2.734306   -4.182209
H                 3.047385    2.370573   -2.539257
H                 1.356171    2.164922   -0.809309
O                -0.851815   -0.160990   -3.390962
N                -1.345466   -1.339830   -3.408367
O                -0.989817   -2.035570   -2.427802
44
Fig.S13 DIM AM6 singlet
C                 2.702220   -1.431323   -0.452546
C                 3.168322   -0.651447   -1.640997
N                 1.494945   -1.174146   -0.074757
N                 2.411012    0.342067   -1.959007
C                 4.392068   -1.104617   -2.366601
H                 4.403377   -0.773372   -3.405229
H                 5.283268   -0.716052   -1.854102
H                 4.447080   -2.197467   -2.337219
C                 3.579902   -2.452443    0.188945
H                 3.289859   -3.451592   -0.168245
H                 4.628697   -2.284053   -0.062507
H                 3.452785   -2.436614    1.275668
Co                 0.764560    0.435119   -0.899337
N                 0.267695    2.259156   -1.467753
N                -0.930367    0.474108    0.126557
C                -1.163142    2.498464   -1.138495
H                -1.375772    3.571519   -1.153247
H                -1.765373    1.995922   -1.900906
C                -1.391656    1.884269    0.225806
H                -2.444069    1.913934    0.523836
H                -0.783522    2.383185    0.987219
C                 2.646718    1.140278   -3.169281
H                 3.716162    1.174682   -3.385241
H                 2.141635    0.618535   -3.992708
C                 0.620201    2.667218   -2.847833
H                 0.070640    2.016578   -3.533679
H                 0.281839    3.700004   -2.988762
C                 0.911408   -1.931436    1.043995
H                 1.434631   -1.626715    1.959837
H                 1.113120   -2.995456    0.882499
C                -0.957278   -0.246644    1.421921
H                -0.260108    0.252902    2.102283
H                -1.970486   -0.160729    1.830570
C                -0.584770   -1.708071    1.207971
H                -0.902078   -2.286469    2.081402
H                -1.126797   -2.101186    0.337703
C                 2.122666    2.568161   -3.062507
H                 2.371272    3.069338   -4.003584
H                 2.645546    3.102594   -2.258235
H                 0.825405    2.838650   -0.826919
H                -1.581598   -0.013956   -0.496498
O                -0.252037   -0.232993   -2.329592
N                -0.063438   -1.316085   -3.039604
O                 0.871178   -2.036867   -2.779778
39
[Co(cyclam)]2+ (II) doublet
C                 2.872914   -1.499721   -0.504562
C                 3.209011   -0.803001   -1.806074
N                 1.405537   -1.362623   -0.294305
N                 2.675512    0.584314   -1.717226
Co                 0.886119    0.496103   -0.829792
N                 0.366772    2.354855   -1.365265
N                -0.903282    0.407956    0.057639
C                -1.100543    2.492177   -1.154720
H                -1.394255    3.547417   -1.141566
H                -1.599709    1.994504   -1.993061
C                -1.436537    1.795349    0.146760
H                -2.514916    1.784816    0.339020
H                -0.930816    2.288361    0.983861
C                 2.766003    1.281776   -3.025041
H                 3.809544    1.259043   -3.362660
H                 2.159642    0.713425   -3.738784
C                 0.763048    2.819954   -2.718829
H                 0.232365    2.194374   -3.444794
H                 0.426869    3.856564   -2.845179
C                 1.009049   -1.827865    1.059144
H                 1.539589   -1.202341    1.785262
H                 1.345239   -2.864476    1.185449
C                -0.993959   -0.289764    1.365303
H                -0.387695    0.278439    2.079246
H                -2.037548   -0.267083    1.702776
C                -0.495535   -1.726264    1.274537
H                -0.740358   -2.232714    2.214673
H                -1.025905   -2.256676    0.470623
C                 2.267591    2.718293   -2.934468
H                 2.512250    3.224563   -3.874744
H                 2.798107    3.248853   -2.130749
H                 0.823808    2.979190   -0.693154
H                -1.511291   -0.102375   -0.590975
H                 3.283441    1.094899   -1.068737
H                 0.948737   -1.986985   -0.966552
H                 4.287417   -0.792314   -1.998164
H                 2.703507   -1.296211   -2.643190
H                 3.371841   -1.001860    0.333809
H                 3.166811   -2.554913   -0.517534
39
[Co(cyclam)]+ (I) triplet
C                 2.918207   -1.551751   -0.511144
C                 3.270226   -0.832041   -1.816331
N                 1.457782   -1.482495   -0.295428
N                 2.809649    0.569869   -1.740588
Co                 0.886200    0.496306   -0.829698
N                 0.314619    2.475169   -1.363987
N                -1.037041    0.422583    0.081155
C                -1.145804    2.544338   -1.147898
H                -1.513004    3.580920   -1.121248
H                -1.628698    2.033401   -1.989602
C                -1.497485    1.824477    0.157286
H                -2.577473    1.897436    0.353316
H                -0.967557    2.301280    0.990860
C                 2.801126    1.275678   -3.037208
H                 3.814741    1.306115   -3.469293
H                 2.166362    0.699027   -3.720856
C                 0.746437    2.853798   -2.724129
H                 0.220146    2.199196   -3.429211
H                 0.451764    3.891786   -2.949330
C                 1.025487   -1.861882    1.064352
H                 1.551607   -1.207769    1.770018
H                 1.319992   -2.900037    1.289000
C                -1.029274   -0.283836    1.377445
H                -0.394838    0.292426    2.061729
H                -2.043123   -0.314430    1.808946
C                -0.491470   -1.716440    1.252622
H                -0.759241   -2.249196    2.173455
H                -1.011161   -2.229641    0.429546
C                 2.263344    2.708323   -2.912807
H                 2.530827    3.240674   -3.833956
H                 2.783283    3.221918   -2.090130
H                 0.754536    3.128118   -0.711948
H                -1.679056   -0.079999   -0.534987
H                 3.451930    1.072838   -1.125067
H                 1.018018   -2.135080   -0.947958
H                 4.350296   -0.904899   -2.011900
H                 2.740690   -1.309039   -2.650037
H                 3.400939   -1.040753    0.330616
H                 3.285390   -2.588350   -0.537630
43
[Co(cyclam)(NO3)] (I) AF-triplet
C                 2.954565   -1.526167   -0.512782
C                 3.279706   -0.808518   -1.825471
N                 1.496692   -1.442706   -0.274670
N                 2.785571    0.580793   -1.757409
Co                 1.010606    0.602425   -0.606372
N                 0.288454    2.458502   -1.347956
N                -0.979231    0.401771    0.107226
C                -1.168993    2.508847   -1.120593
H                -1.542969    3.541853   -1.087748
H                -1.660356    1.997224   -1.958012
C                -1.500897    1.784304    0.185413
H                -2.582864    1.799861    0.373632
H                -0.993675    2.276487    1.022312
C                 2.748841    1.278736   -3.055571
H                 3.758017    1.307873   -3.494827
H                 2.109753    0.700994   -3.735822
C                 0.698195    2.836108   -2.713192
H                 0.170507    2.181608   -3.419064
H                 0.386461    3.870290   -2.926854
C                 1.061606   -1.883568    1.067757
H                 1.578470   -1.252884    1.799675
H                 1.368075   -2.925356    1.241546
C                -1.019221   -0.341124    1.385745
H                -0.425504    0.228281    2.109647
H                -2.052039   -0.391814    1.759828
C                -0.458900   -1.763139    1.243508
H                -0.727760   -2.312487    2.153379
H                -0.962055   -2.269973    0.406428
C                 2.213655    2.710696   -2.918963
H                 2.467304    3.248568   -3.840340
H                 2.735825    3.212845   -2.093488
H                 0.766774    3.083680   -0.675043
H                -1.541083   -0.112290   -0.574121
H                 3.376966    1.133597   -1.112757
H                 1.027729   -2.029606   -0.967049
H                 4.360094   -0.848621   -2.022926
H                 2.764622   -1.310587   -2.654215
H                 3.450007   -1.018154    0.321658
H                 3.302889   -2.567319   -0.544857
N                 2.641788    2.517750    0.884492
O                 1.943176    3.615656    0.657230
O                 1.912018    1.372147    1.067868
O                 3.789950    2.367261    0.246916
43
[Co(cyclam)(NO3)]+ (II) doublet
C                 2.893206   -1.486482   -0.552916
C                 3.175425   -0.802702   -1.875492
N                 1.437444   -1.343637   -0.285498
N                 2.669668    0.590261   -1.759528
Co                 0.910233    0.519435   -0.795505
N                 0.318713    2.348254   -1.377075
N                -0.887537    0.376558    0.071202
C                -1.154083    2.422731   -1.189308
H                -1.496296    3.463935   -1.202582
H                -1.624439    1.884316   -2.019528
C                -1.469881    1.743833    0.127723
H                -2.547827    1.700794    0.319742
H                -0.980129    2.272820    0.951501
C                 2.737141    1.312724   -3.051406
H                 3.775871    1.303924   -3.405769
H                 2.123278    0.761206   -3.772441
C                 0.723613    2.831899   -2.718296
H                 0.209126    2.212654   -3.461645
H                 0.380040    3.867535   -2.837078
C                 1.089678   -1.789553    1.085960
H                 1.626133   -1.137771    1.782131
H                 1.448221   -2.817541    1.224187
C                -0.950498   -0.291703    1.394656
H                -0.357101    0.311704    2.088350
H                -1.992316   -0.293600    1.739465
C                -0.412254   -1.716057    1.334748
H                -0.623723   -2.200947    2.294266
H                -0.945423   -2.283797    0.558226
C                 2.233279    2.745816   -2.915106
H                 2.491033    3.289398   -3.830751
H                 2.747475    3.244106   -2.080668
H                 0.734042    2.990682   -0.692786
H                -1.470912   -0.172094   -0.568163
H                 3.307210    1.075983   -1.118567
H                 0.951067   -1.969904   -0.934394
H                 4.244458   -0.809276   -2.117511
H                 2.625004   -1.293506   -2.685748
H                 3.425230   -0.975756    0.256214
H                 3.186086   -2.542271   -0.565022
N                 2.579496    2.377647    0.851938
O                 2.078998    3.526246    0.827871
O                 1.831772    1.371780    1.103378
O                 3.792248    2.194198    0.595383
43
[Co(cyclam)(NO3)]2+ (III) triplet
C                 2.931410   -1.523897   -0.656805
C                 3.159923   -0.886719   -2.006584
N                 1.494743   -1.322626   -0.318030
N                 2.691195    0.525655   -1.917711
Co                 1.005218    0.576902   -0.807343
N                 0.378468    2.368252   -1.465466
N                -0.770498    0.499367    0.129697
C                -1.081538    2.491324   -1.192502
H                -1.372583    3.546052   -1.225574
H                -1.611791    1.945323   -1.978743
C                -1.343428    1.875564    0.161816
H                -2.411982    1.823190    0.391092
H                -0.826143    2.427024    0.950660
C                 2.655339    1.185335   -3.246470
H                 3.666155    1.127024   -3.666871
H                 1.977804    0.606952   -3.882564
C                 0.717901    2.774671   -2.849879
H                 0.125791    2.155504   -3.531282
H                 0.402659    3.818622   -2.964878
C                 1.178398   -1.749458    1.069159
H                 1.792508   -1.144225    1.740269
H                 1.478667   -2.799565    1.162996
C                -0.767031   -0.148119    1.467161
H                -0.115908    0.445110    2.115661
H                -1.790738   -0.099778    1.855773
C                -0.301890   -1.596017    1.391274
H                -0.481019   -2.058316    2.367284
H                -0.905493   -2.142256    0.653139
C                 2.203914    2.635708   -3.148550
H                 2.397999    3.115806   -4.112980
H                 2.795993    3.166094   -2.390426
H                 0.882895    2.974281   -0.800499
H                -1.349119   -0.071797   -0.498638
H                 3.344905    1.045904   -1.322274
H                 0.931069   -1.891282   -0.961550
H                 4.214145   -0.907209   -2.299040
H                 2.560906   -1.382587   -2.776369
H                 3.521503   -1.028381    0.118840
H                 3.162453   -2.593616   -0.663841
N                 2.065995    2.282665    1.491831
O                 1.592934    3.309001    0.967460
O                 2.175518    1.192458    0.784882
O                 2.455524    2.245905    2.660035
45
[Co(cyclam)(NO3)(OH)]+ (III) singlet
C                 2.973692   -1.329011   -0.481320
C                 3.281852   -0.677311   -1.812317
N                 1.497581   -1.294505   -0.314007
N                 2.655217    0.668668   -1.806755
Co                 0.903283    0.528954   -0.867599
N                 0.369262    2.373436   -1.404505
N                -0.844980    0.447266    0.094909
C                -1.061680    2.556854   -1.052207
H                -1.307013    3.622532   -0.996056
H                -1.657419    2.093342   -1.844390
C                -1.301755    1.851014    0.265044
H                -2.357955    1.876436    0.553881
H                -0.698674    2.296835    1.061588
C                 2.656749    1.271582   -3.161297
H                 3.687759    1.261019   -3.536125
H                 2.045238    0.631385   -3.801248
C                 0.637515    2.783050   -2.804078
H                 0.050542    2.128160   -3.452029
H                 0.280116    3.812587   -2.930398
C                 1.083048   -1.817705    1.010088
H                 1.593764   -1.224256    1.772863
H                 1.429293   -2.855391    1.086688
C                -0.935553   -0.316475    1.362516
H                -0.343742    0.216771    2.111121
H                -1.984305   -0.316499    1.682940
C                -0.427204   -1.742927    1.196293
H                -0.688081   -2.305841    2.099007
H                -0.934698   -2.226387    0.349358
C                 2.118468    2.696513   -3.150737
H                 2.253588    3.114862   -4.154235
H                 2.702688    3.313042   -2.456344
H                 0.929949    2.979817   -0.799828
H                -1.476921    0.001344   -0.575409
H                 3.209530    1.281814   -1.202930
H                 1.098036   -1.912979   -1.024458
H                 4.359457   -0.595079   -1.988541
H                 2.827899   -1.247806   -2.628257
H                 3.409618   -0.757084    0.343184
H                 3.338621   -2.360776   -0.438488
N                 2.456781    2.136664    1.091841
O                 2.832058    2.858221    0.143682
O                 1.659956    1.139117    0.866204
O                 2.810987    2.326332    2.258881
O                 0.116187   -0.169074   -2.402605
H                -0.401155   -0.944449   -2.126468
45
[Co(cyclam)(NO3)(OH)] (II) quartet
C                 2.966695   -1.457742   -0.499123
C                 3.303525   -0.765143   -1.823146
N                 1.495340   -1.507722   -0.317289
N                 2.736050    0.596594   -1.797746
Co                 0.716702    0.320530   -1.154358
N                 0.305509    2.412711   -1.436617
N                -1.029252    0.413461    0.098878
C                -1.134193    2.541074   -1.140459
H                -1.449811    3.592846   -1.090677
H                -1.691541    2.050115   -1.946625
C                -1.410061    1.843274    0.195639
H                -2.462983    1.961387    0.484221
H                -0.783862    2.297443    0.971643
C                 2.816134    1.336324   -3.069972
H                 3.859953    1.390330   -3.415389
H                 2.244399    0.774785   -3.818498
C                 0.734686    2.881790   -2.765354
H                 0.219419    2.274595   -3.518983
H                 0.435396    3.930211   -2.916958
C                 1.078650   -1.856880    1.056604
H                 1.608759   -1.185129    1.739094
H                 1.387954   -2.885873    1.292693
C                -0.949272   -0.275122    1.402973
H                -0.269025    0.304010    2.035850
H                -1.937520   -0.280564    1.886381
C                -0.434727   -1.714498    1.266440
H                -0.686515   -2.243444    2.193566
H                -0.973111   -2.224816    0.454136
C                 2.256876    2.760039   -2.930632
H                 2.539748    3.317513   -3.831266
H                 2.747869    3.252468   -2.078512
H                 0.809924    2.955235   -0.731853
H                -1.738478   -0.060928   -0.462878
H                 3.232291    1.135768   -1.082792
H                 1.125402   -2.219719   -0.949257
H                 4.392121   -0.751485   -1.975699
H                 2.845051   -1.305582   -2.659506
H                 3.376790   -0.868125    0.327858
H                 3.412220   -2.460910   -0.465246
N                 2.490120    2.368308    0.964490
O                 1.783426    3.411586    1.017138
O                 2.050175    1.283425    1.426207
O                 3.632297    2.411465    0.430057
O                -0.095972   -0.411113   -2.775058
H                 0.180442    0.152839   -3.514638
45
[Co(cyclam)(NO3)(OH)]- (I) AF-triplet
C                 2.972778   -1.480735   -0.511317
C                 3.287612   -0.786797   -1.847669
N                 1.514174   -1.478643   -0.271062
N                 2.821725    0.609549   -1.789551
Co                 0.869406    0.481782   -0.882964
N                 0.286265    2.491825   -1.389430
N                -1.030383    0.405071    0.122698
C                -1.166950    2.520663   -1.149367
H                -1.564928    3.546947   -1.121664
H                -1.657109    1.988153   -1.973166
C                -1.476892    1.812829    0.180945
H                -2.549095    1.896148    0.412118
H                -0.912651    2.300223    0.983871
C                 2.824034    1.349814   -3.057447
H                 3.844361    1.420343   -3.469706
H                 2.220043    0.786259   -3.779070
C                 0.731322    2.910201   -2.724630
H                 0.214441    2.287195   -3.464949
H                 0.446156    3.956705   -2.923898
C                 1.097383   -1.843595    1.092115
H                 1.614126   -1.167002    1.781170
H                 1.409478   -2.872378    1.333871
C                -0.996043   -0.298905    1.414194
H                -0.368768    0.292879    2.089478
H                -2.004168   -0.355199    1.855572
C                -0.424858   -1.721583    1.283136
H                -0.680909   -2.260489    2.203690
H                -0.936455   -2.243239    0.460033
C                 2.257118    2.772895   -2.891317
H                 2.537479    3.340485   -3.787407
H                 2.751829    3.255931   -2.037085
H                 0.748141    3.075633   -0.682526
H                -1.638898   -0.104617   -0.517673
H                 3.392616    1.115226   -1.104522
H                 1.074052   -2.116413   -0.934321
H                 4.366586   -0.857814   -2.055165
H                 2.750887   -1.289778   -2.660846
H                 3.438113   -0.913070    0.302138
H                 3.390232   -2.498386   -0.506072
N                 2.495479    2.333053    0.555869
O                 1.989454    3.524446    0.848401
O                 1.723211    1.261170    0.891046
O                 3.806055    2.148714    0.638337
O                -0.000543   -0.323917   -2.544811
H                 0.271695    0.223753   -3.295712
43
[Co(DIM)Br2] (II) doublet
C                 2.678160   -1.545209   -0.652064
C                 3.106309   -0.755980   -1.832156
N                 1.526907   -1.199258   -0.174509
N                 2.398374    0.305891   -2.042556
C                 4.240741   -1.210694   -2.704299
H                 5.148116   -0.627711   -2.493509
H                 4.464979   -2.266789   -2.537391
H                 3.989026   -1.066664   -3.760018
C                 3.559169   -2.613034   -0.071067
H                 3.223829   -3.608881   -0.392920
H                 4.594951   -2.480706   -0.392661
H                 3.523633   -2.584038    1.022351
Co                 0.801594    0.435074   -0.940519
N                 0.239040    2.252627   -1.541479
N                -0.959284    0.380958   -0.004533
C                -1.215488    2.401494   -1.298900
H                -1.511305    3.457731   -1.316381
H                -1.733271    1.865942   -2.100763
C                -1.510014    1.755966    0.045502
H                -2.585236    1.741691    0.262766
H                -0.984466    2.285654    0.846231
C                 2.666007    1.144716   -3.213395
H                 3.740589    1.167697   -3.422311
H                 2.162343    0.669862   -4.066021
C                 0.644509    2.691089   -2.891170
H                 0.125329    2.050336   -3.610685
H                 0.325411    3.731535   -3.041934
C                 1.006892   -1.849358    1.031344
H                 1.483627   -1.356433    1.889117
H                 1.293619   -2.905890    1.042418
C                -1.031441   -0.314628    1.295030
H                -0.423993    0.256704    2.003862
H                -2.074050   -0.322280    1.641314
C                -0.511118   -1.742848    1.164482
H                -0.794349   -2.299800    2.065024
H                -0.996394   -2.233781    0.310196
C                 2.156943    2.576426   -3.057026
H                 2.449399    3.121785   -3.961716
H                 2.657256    3.060800   -2.207669
H                 0.729990    2.839658   -0.859121
H                -1.516353   -0.153210   -0.679611
Br                 2.007184    1.799077    1.295168
Br                -0.604649   -0.782087   -3.148134
44
[Co(cyclam)(NO3)H]2+ (II) quartet
C                 3.010292   -1.730638   -0.672505
C                 3.190851   -0.908990   -1.956036
N                 1.620178   -1.506430   -0.218357
N                 2.842887    0.541981   -1.760810
Co                 1.568020    0.530789   -0.017247
N                 0.232127    2.442286   -1.704691
N                -0.568911    0.441928    0.064542
C                -1.202083    2.452093   -1.283674
H                -1.538034    3.486753   -1.203580
H                -1.770758    1.927366   -2.054723
C                -1.283194    1.747537    0.078044
H                -2.339756    1.605607    0.333585
H                -0.812722    2.367985    0.847269
C                 2.517009    1.163710   -3.087807
H                 3.357569    0.970912   -3.763852
H                 1.649031    0.624629   -3.486553
C                 0.749552    3.058901   -2.963805
H                 0.172381    2.642553   -3.792645
H                 0.598658    4.137804   -2.902080
C                 1.131078   -2.114261    1.037783
H                 1.700398   -1.678738    1.866756
H                 1.295370   -3.199739    1.032715
C                -0.807150   -0.353410    1.312047
H                -0.262634    0.145963    2.122091
H                -1.877696   -0.324728    1.549442
C                -0.371535   -1.822569    1.181624
H                -0.727357   -2.340524    2.078961
H                -0.896144   -2.268640    0.324322
C                 2.237400    2.683726   -3.049649
H                 2.626612    3.128230   -3.970346
H                 2.777550    3.144440   -2.212386
H                 0.802856    2.811738   -0.916728
H                -0.926743   -0.111030   -0.720122
H                 3.681828    1.014358   -1.415260
H                 0.990433   -1.789899   -0.974168
H                 4.212557   -1.002717   -2.337236
H                 2.502301   -1.303360   -2.711152
H                 3.685991   -1.392774    0.121142
H                 3.209026   -2.789072   -0.881890
N                 2.244280    2.890862    1.498759
O                 1.778739    3.464871    0.486584
O                 2.263113    1.593855    1.548845
O                 2.692809    3.517286    2.459401
H                 0.465794    1.451526   -1.797441
44
[Co(cyclam)(NO3)H]+ (I) singlet
C                 2.983830   -1.341528   -0.490263
C                 3.313243   -0.673746   -1.807672
N                 1.507664   -1.288909   -0.335613
N                 2.693148    0.676044   -1.792652
Co                 0.951141    0.555522   -0.852418
N                 0.395720    2.374159   -1.415940
N                -0.826283    0.434745    0.045894
C                -1.044788    2.545469   -1.094942
H                -1.302685    3.608459   -1.040288
H                -1.619427    2.079692   -1.902462
C                -1.309667    1.829242    0.211402
H                -2.373028    1.841827    0.475090
H                -0.730763    2.279842    1.023574
C                 2.704919    1.279059   -3.147708
H                 3.736956    1.270832   -3.520638
H                 2.096136    0.637347   -3.792397
C                 0.677236    2.777280   -2.815443
H                 0.105690    2.107654   -3.465760
H                 0.311145    3.801649   -2.960071
C                 1.085393   -1.821725    0.982925
H                 1.587261   -1.227338    1.751327
H                 1.435382   -2.858467    1.060611
C                -0.938236   -0.327599    1.313550
H                -0.356913    0.207629    2.069326
H                -1.991528   -0.328278    1.620037
C                -0.425484   -1.753445    1.161498
H                -0.688301   -2.310072    2.067790
H                -0.927528   -2.246359    0.316880
C                 2.161728    2.701018   -3.144494
H                 2.308636    3.122080   -4.145246
H                 2.733365    3.319128   -2.440822
H                 0.935672    2.996716   -0.807710
H                -1.435731   -0.022967   -0.635335
H                 3.254136    1.282394   -1.186735
H                 1.102355   -1.897202   -1.050247
H                 4.393510   -0.598474   -1.971598
H                 2.864558   -1.232452   -2.635810
H                 3.417989   -0.783356    0.344993
H                 3.340152   -2.377025   -0.457243
N                 2.497628    2.189763    1.158204
O                 2.867673    2.889697    0.186537
O                 1.713996    1.187580    0.961940
O                 2.862155    2.428685    2.318112
H                 0.353918    0.017602   -2.071018
41
[Co(cyclam)(OH)]2+ (III) singlet
C                 2.915549   -1.430807   -0.484271
C                 3.235793   -0.759538   -1.800869
N                 1.449749   -1.281900   -0.268870
N                 2.676157    0.619568   -1.750917
Co                 0.933975    0.564066   -0.794173
N                 0.378717    2.380300   -1.399684
N                -0.858539    0.445669    0.045512
C                -1.083408    2.523837   -1.157171
H                -1.362109    3.582086   -1.137133
H                -1.602991    2.032611   -1.986595
C                -1.396545    1.828660    0.147644
H                -2.472035    1.803280    0.350061
H                -0.882434    2.315225    0.980921
C                 2.710710    1.260517   -3.089701
H                 3.741415    1.212488   -3.460363
H                 2.075912    0.664478   -3.754054
C                 0.734311    2.811155   -2.775210
H                 0.177342    2.174101   -3.470483
H                 0.392754    3.845109   -2.903797
C                 1.032777   -1.791958    1.061760
H                 1.550501   -1.197461    1.820321
H                 1.371926   -2.830857    1.144951
C                -0.980083   -0.272137    1.339023
H                -0.400064    0.293643    2.072956
H                -2.035344   -0.256436    1.635458
C                -0.475100   -1.704314    1.244515
H                -0.736286   -2.221154    2.173993
H                -0.982668   -2.229624    0.423209
C                 2.228600    2.702332   -3.036753
H                 2.439984    3.169679   -4.004304
H                 2.788696    3.258891   -2.272432
H                 0.869794    2.992899   -0.742608
H                -1.429369   -0.060068   -0.642234
H                 3.261472    1.175826   -1.119972
H                 0.980062   -1.863057   -0.973744
H                 4.312388   -0.724125   -1.993854
H                 2.741580   -1.284349   -2.624831
H                 3.428133   -0.933758    0.345374
H                 3.191764   -2.489814   -0.487112
O                 1.654609    1.348911    0.686233
H                 2.296674    0.723286    1.061594
41
[Co(cyclam)(OH)]+ (II) quartet
C                 2.922347   -1.514707   -0.534953
C                 3.245213   -0.825355   -1.860139
N                 1.478235   -1.361325   -0.271569
N                 2.846627    0.599242   -1.783173
Co                 1.102281    0.748788   -0.535701
N                 0.299093    2.550774   -1.389449
N                -0.942061    0.469920    0.082513
C                -1.171464    2.529540   -1.199899
H                -1.597096    3.540919   -1.225213
H                -1.601424    1.956513   -2.029876
C                -1.510174    1.832788    0.117462
H                -2.597633    1.819458    0.274785
H                -1.045929    2.362802    0.957061
C                 2.750323    1.261909   -3.101383
H                 3.734623    1.265059   -3.591706
H                 2.072678    0.662626   -3.721332
C                 0.706708    2.826281   -2.785250
H                 0.184039    2.105777   -3.425570
H                 0.375694    3.833036   -3.078430
C                 1.040869   -1.818603    1.061830
H                 1.558494   -1.199282    1.802675
H                 1.339557   -2.865423    1.222302
C                -1.037984   -0.271202    1.356024
H                -0.473085    0.293237    2.105579
H                -2.085985   -0.321316    1.687217
C                -0.478904   -1.694187    1.231867
H                -0.755078   -2.236649    2.143701
H                -0.977445   -2.206036    0.394883
C                 2.220573    2.697864   -2.998511
H                 2.460542    3.203074   -3.941559
H                 2.757064    3.237213   -2.204444
H                 0.682114    3.293443   -0.801857
H                -1.442936   -0.063285   -0.630834
H                 3.554594    1.094533   -1.237890
H                 0.969127   -1.900919   -0.973860
H                 4.309088   -0.935227   -2.107271
H                 2.658346   -1.289792   -2.661366
H                 3.460785   -1.025033    0.285387
H                 3.225270   -2.570495   -0.566724
O                 1.929802    1.435625    1.088549
H                 2.707485    0.875675    1.248513
41
[Co(cyclam)(OH)] (I) triplet
C                 2.911201   -1.527351   -0.533299
C                 3.248978   -0.822703   -1.852953
N                 1.460858   -1.444133   -0.295472
N                 2.832101    0.589332   -1.779355
Co                 0.998225    0.647093   -0.647928
N                 0.274391    2.544327   -1.398300
N                -1.014318    0.448941    0.072903
C                -1.188060    2.530260   -1.205735
H                -1.626992    3.540126   -1.223007
H                -1.625546    1.960171   -2.035595
C                -1.530468    1.828408    0.114274
H                -2.618147    1.867419    0.289029
H                -1.033724    2.343160    0.945746
C                 2.785149    1.281504   -3.076028
H                 3.786277    1.326300   -3.539936
H                 2.143921    0.690268   -3.742483
C                 0.703402    2.837124   -2.776014
H                 0.193556    2.125090   -3.437633
H                 0.389378    3.850482   -3.081776
C                 1.029476   -1.833688    1.056057
H                 1.549450   -1.177037    1.763248
H                 1.322185   -2.873541    1.284988
C                -1.050629   -0.268097    1.357451
H                -0.450389    0.307963    2.071267
H                -2.079973   -0.322101    1.753318
C                -0.491108   -1.694723    1.236990
H                -0.763052   -2.230682    2.155139
H                -1.000699   -2.212033    0.409417
C                 2.225041    2.708484   -2.959729
H                 2.487559    3.236688   -3.885390
H                 2.737320    3.235812   -2.141290
H                 0.667736    3.262692   -0.788559
H                -1.584237   -0.076907   -0.592026
H                 3.495156    1.084326   -1.179850
H                 0.995269   -2.059443   -0.963417
H                 4.321494   -0.935960   -2.077514
H                 2.684610   -1.294554   -2.667634
H                 3.410642   -1.008560    0.294355
H                 3.279941   -2.565856   -0.555598
O                 2.096928    1.515518    1.066335
H                 2.901472    0.983142    0.968396
43
[Co(cyclam)(OH)2]+ (III) singlet
C                 2.896376   -1.453441   -0.514973
C                 3.211539   -0.769429   -1.829651
N                 1.438249   -1.306004   -0.277089
N                 2.672674    0.610431   -1.757836
Co                 0.898984    0.524422   -0.849838
N                 0.360002    2.354915   -1.422590
N                -0.874451    0.438621    0.058319
C                -1.097930    2.502845   -1.184184
H                -1.380834    3.561066   -1.170053
H                -1.623098    2.010719   -2.009664
C                -1.413064    1.818613    0.130388
H                -2.489871    1.804268    0.332102
H                -0.902581    2.325852    0.954190
C                 2.763673    1.296379   -3.065187
H                 3.811140    1.283382   -3.392346
H                 2.169450    0.717069   -3.777250
C                 0.747864    2.823952   -2.772298
H                 0.216916    2.206965   -3.503767
H                 0.410315    3.861565   -2.888251
C                 1.050163   -1.775767    1.072313
H                 1.581608   -1.159687    1.804202
H                 1.387106   -2.813660    1.187459
C                -0.964681   -0.247058    1.365983
H                -0.369482    0.332056    2.077364
H                -2.011862   -0.233384    1.694009
C                -0.454965   -1.680637    1.289421
H                -0.694710   -2.179718    2.234759
H                -0.981072   -2.222790    0.490865
C                 2.253099    2.729671   -2.989062
H                 2.492823    3.228617   -3.934478
H                 2.778666    3.272360   -2.190507
H                 0.849593    2.936936   -0.737545
H                -1.432813   -0.089276   -0.618033
H                 3.230250    1.138214   -1.080733
H                 0.949169   -1.887886   -0.962619
H                 4.288360   -0.754971   -2.031310
H                 2.701192   -1.276888   -2.653411
H                 3.421090   -0.960743    0.310462
H                 3.179688   -2.511553   -0.528619
O                 1.681814    1.357113    0.676026
H                 2.324711    0.733521    1.047607
O                 0.116463   -0.308101   -2.375991
H                -0.528762    0.314168   -2.745803
43
[Co(cyclam)(OH)2] (II) quartet
C                 2.969572   -1.523021   -0.519192
C                 3.298631   -0.826465   -1.848891
N                 1.516301   -1.465135   -0.278862
N                 2.843011    0.573581   -1.797999
Co                 0.898850    0.524204   -0.850008
N                 0.281806    2.513930   -1.420571
N                -1.044973    0.475138    0.098285
C                -1.171513    2.571787   -1.180628
H                -1.553172    3.603557   -1.168245
H                -1.666419    2.042280   -2.004211
C                -1.500801    1.875157    0.148974
H                -2.578004    1.958384    0.358261
H                -0.958125    2.369048    0.963392
C                 2.837489    1.297917   -3.079047
H                 3.857007    1.371708   -3.490547
H                 2.235458    0.714034   -3.783128
C                 0.725883    2.852123   -2.783244
H                 0.215922    2.166532   -3.468671
H                 0.429118    3.879693   -3.048049
C                 1.072649   -1.802871    1.084082
H                 1.582741   -1.117003    1.769128
H                 1.369559   -2.830323    1.349155
C                -1.038893   -0.248621    1.379737
H                -0.436612    0.335671    2.083262
H                -2.058261   -0.322208    1.791620
C                -0.454796   -1.668744    1.248227
H                -0.727865   -2.210858    2.161937
H                -0.952995   -2.188401    0.416042
C                 2.253377    2.718003   -2.947021
H                 2.526729    3.260574   -3.860375
H                 2.751329    3.237227   -2.114419
H                 0.748898    3.132174   -0.757605
H                -1.622884   -0.036958   -0.567984
H                 3.420451    1.085328   -1.131070
H                 1.049092   -2.083735   -0.941420
H                 4.375783   -0.909891   -2.058418
H                 2.755690   -1.320238   -2.663204
H                 3.464724   -0.993451    0.304208
H                 3.351214   -2.554794   -0.531518
O                 1.778216    1.346811    0.823777
H                 2.538773    0.771964    1.000977
O                 0.020767   -0.297497   -2.523975
H                -0.740927    0.276115   -2.700376
43
[Co(cyclam)(OH)2]- (I) quintet
C                 2.965699   -1.527358   -0.522427
C                 3.303203   -0.822465   -1.845137
N                 1.511893   -1.464629   -0.280732
N                 2.841469    0.576660   -1.795640
Co                 0.898659    0.524071   -0.850280
N                 0.286434    2.513455   -1.418727
N                -1.043589    0.472132    0.095874
C                -1.167381    2.576330   -1.177244
H                -1.543431    3.611149   -1.156275
H                -1.665432    2.058733   -2.006471
C                -1.505092    1.871379    0.145372
H                -2.585715    1.949008    0.343735
H                -0.976240    2.365145    0.968928
C                 2.841665    1.298839   -3.078454
H                 3.865357    1.377747   -3.481514
H                 2.252514    0.709498   -3.788511
C                 0.726552    2.857831   -2.781629
H                 0.205731    2.184725   -3.470756
H                 0.436083    3.890798   -3.036799
C                 1.072009   -1.808524    1.082395
H                 1.592847   -1.135135    1.771227
H                 1.362604   -2.841366    1.337897
C                -1.043093   -0.249560    1.379050
H                -0.453610    0.340131    2.088525
H                -2.066594   -0.328311    1.782588
C                -0.452985   -1.667864    1.259776
H                -0.715232   -2.197420    2.185982
H                -0.960660   -2.202563    0.443562
C                 2.251569    2.717132   -2.958844
H                 2.513985    3.246963   -3.884843
H                 2.759140    3.251548   -2.142381
H                 0.756482    3.128045   -0.754107
H                -1.617807   -0.041639   -0.572722
H                 3.414817    1.090285   -1.126215
H                 1.041902   -2.079712   -0.944957
H                 4.383836   -0.899975   -2.043549
H                 2.774384   -1.316369   -2.668640
H                 3.463856   -1.009667    0.306674
H                 3.341828   -2.562139   -0.543340
O                 1.781362    1.350581    0.826591
H                 2.551321    0.784791    0.999695
O                 0.017320   -0.301440   -2.526937
H                -0.754857    0.261887   -2.698354
46
[Co(cyclam)(NO3)(H2O)]2+ (III) singlet
C                 0.941772   -1.934841    0.551911
C                 1.889471   -2.152700   -0.606818
N                -0.059860   -0.924977    0.115217
N                 2.419453   -0.818910   -1.005753
Co                 0.948362    0.514273   -0.829989
N                 1.982794    1.926155   -1.780330
N                -0.497439    1.881697   -0.663503
C                 1.066844    3.064159   -2.068302
H                 1.646848    3.973815   -2.250617
H                 0.499523    2.815809   -2.971828
C                 0.140133    3.207889   -0.881430
H                -0.626210    3.970479   -1.052068
H                 0.701431    3.452179    0.025127
C                 3.160909   -0.885883   -2.293981
H                 3.936483   -1.653131   -2.187493
H                 2.463437   -1.213088   -3.070142
C                 2.770289    1.535660   -2.980376
H                 2.071060    1.200708   -3.751965
H                 3.276886    2.435276   -3.348530
C                -0.968093   -0.543547    1.226857
H                -0.346256   -0.174801    2.046066
H                -1.481701   -1.453322    1.558362
C                -1.343328    1.876281    0.556739
H                -0.708075    2.163949    1.397931
H                -2.116548    2.641696    0.423749
C                -1.976616    0.513106    0.797912
H                -2.715664    0.619984    1.598940
H                -2.512495    0.181005   -0.102089
C                 3.789568    0.449846   -2.664771
H                 4.400025    0.293849   -3.560473
H                 4.458292    0.785605   -1.863583
H                 2.660881    2.234996   -1.078044
H                -1.117469    1.698566   -1.458502
H                 3.095672   -0.521510   -0.297082
H                -0.640340   -1.352487   -0.613139
H                 2.715356   -2.819908   -0.342814
H                 1.354432   -2.567884   -1.467924
H                 1.469056   -1.517780    1.414587
H                 0.438262   -2.861221    0.845859
N                 2.692584    1.413113    1.325338
O                 2.785389    1.769921    2.496043
O                 1.490223    1.084503    0.914825
O                 3.651694    1.349154    0.538182
O                 0.033282   -0.079551   -2.475673
H                 0.289759   -0.954062   -2.826796
H                 0.102595    0.530002   -3.235522
46
[Co(cyclam)(NO3)(H2O)]+ (II) doublet
C                 0.836693   -2.022608    0.452553
C                 1.791754   -2.178318   -0.715137
N                -0.119078   -0.940037    0.104125
N                 2.391142   -0.843352   -0.968018
Co                 0.913197    0.514232   -0.814433
N                 1.939746    1.979219   -1.729062
N                -0.563301    1.862771   -0.647399
C                 0.970323    3.039259   -2.105520
H                 1.487901    3.977447   -2.337938
H                 0.432908    2.705386   -3.000026
C                 0.013147    3.200604   -0.940323
H                -0.776365    3.929512   -1.157049
H                 0.561461    3.521803   -0.048714
C                 3.229312   -0.831790   -2.188761
H                 4.021002   -1.584994   -2.082926
H                 2.596217   -1.123245   -3.034088
C                 2.814202    1.594874   -2.860135
H                 2.173164    1.201788   -3.657012
H                 3.322597    2.491527   -3.238230
C                -0.962003   -0.563717    1.262353
H                -0.290892   -0.201615    2.047323
H                -1.477521   -1.459375    1.633206
C                -1.349344    1.873317    0.608567
H                -0.665090    2.152961    1.415578
H                -2.129324    2.642306    0.533334
C                -1.976821    0.512791    0.892726
H                -2.673402    0.627018    1.730801
H                -2.565024    0.185820    0.022898
C                 3.837725    0.544933   -2.437142
H                 4.583771    0.450662   -3.233961
H                 4.362838    0.885714   -1.533014
H                 2.547234    2.384405   -1.008110
H                -1.210155    1.636037   -1.408142
H                 3.017634   -0.651674   -0.178276
H                -0.743810   -1.306047   -0.619634
H                 2.569070   -2.923097   -0.507097
H                 1.246419   -2.480554   -1.616176
H                 1.384101   -1.700369    1.344394
H                 0.308112   -2.956729    0.675536
N                 3.017903    1.393873    1.194063
O                 3.453792    2.522820    0.859863
O                 1.761355    1.202718    1.270774
O                 3.804262    0.439569    1.410641
O                -0.117578   -0.181034   -2.770846
H                 0.436948   -0.906656   -3.105361
H                 0.026451    0.535911   -3.412098
42
[Co(DIM)Br]2+ (III) triplet
C                 2.647520   -1.558035   -0.677427
C                 3.073630   -0.757165   -1.857379
N                 1.545846   -1.159995   -0.129350
N                 2.399531    0.333521   -2.043559
C                 4.206713   -1.214185   -2.711136
H                 5.151576   -0.860575   -2.272715
H                 4.238737   -2.306989   -2.738380
H                 4.124013   -0.825473   -3.727481
C                 3.476158   -2.690673   -0.165694
H                 2.995441   -3.645550   -0.419669
H                 4.477061   -2.674823   -0.599063
H                 3.552380   -2.631846    0.924744
Co                 0.885664    0.551815   -0.808677
N                 0.195680    2.276278   -1.535951
N                -0.928656    0.399410    0.012438
C                -1.281804    2.338388   -1.348357
H                -1.617534    3.376143   -1.430443
H                -1.742772    1.741903   -2.141008
C                -1.568005    1.743613    0.010695
H                -2.640387    1.642467    0.202771
H                -1.107335    2.331054    0.809969
C                 2.741228    1.234498   -3.157506
H                 3.829748    1.322324   -3.214051
H                 2.387237    0.758610   -4.080370
C                 0.615685    2.625560   -2.916058
H                 0.157902    1.902564   -3.598201
H                 0.213888    3.621484   -3.134592
C                 1.026032   -1.809062    1.080559
H                 1.510839   -1.320626    1.935214
H                 1.316241   -2.862255    1.073621
C                -1.025590   -0.296341    1.317589
H                -0.470224    0.295410    2.050386
H                -2.083810   -0.312672    1.602366
C                -0.490572   -1.716041    1.211894
H                -0.763264   -2.253691    2.125505
H                -0.973074   -2.230899    0.370916
C                 2.133300    2.625292   -3.028660
H                 2.414760    3.174870   -3.932271
H                 2.571229    3.159034   -2.175709
H                 0.613686    2.968732   -0.905318
H                -1.428117   -0.175838   -0.678663
Br                 2.039863    1.697610    1.073786
46
[Co(cyclam)(NO3)(H2O)] (I) quintet
C                 0.839558   -2.066285    0.493115
C                 1.828491   -2.217371   -0.668239
N                -0.170946   -1.042303    0.143193
N                 2.466737   -0.914823   -0.941325
Co                 0.944009    0.533744   -0.737029
N                 1.987163    2.051136   -1.753300
N                -0.639950    1.949103   -0.655100
C                 0.997734    3.096138   -2.082978
H                 1.481421    4.058755   -2.300027
H                 0.453445    2.783143   -2.983513
C                 0.017989    3.250248   -0.914362
H                -0.715888    4.038965   -1.127370
H                 0.571222    3.520069   -0.009075
C                 3.271346   -0.874118   -2.173887
H                 4.107424   -1.586519   -2.100730
H                 2.644720   -1.202893   -3.013357
C                 2.800121    1.584685   -2.889368
H                 2.122568    1.161756   -3.642193
H                 3.326675    2.433622   -3.351647
C                -1.019833   -0.603235    1.268640
H                -0.351666   -0.229870    2.051232
H                -1.578824   -1.458691    1.675678
C                -1.408634    1.889231    0.604936
H                -0.719738    2.150176    1.414754
H                -2.216402    2.635539    0.589060
C                -2.006763    0.495741    0.847946
H                -2.747815    0.593883    1.649983
H                -2.552700    0.171360   -0.050596
C                 3.827053    0.529732   -2.450181
H                 4.574040    0.436970   -3.247371
H                 4.348539    0.889866   -1.552997
H                 2.610151    2.393888   -0.997999
H                -1.274444    1.748754   -1.430223
H                 3.070147   -0.637592   -0.145012
H                -0.773688   -1.420942   -0.588955
H                 2.570202   -2.993563   -0.432211
H                 1.290188   -2.523830   -1.574608
H                 1.369147   -1.709652    1.382564
H                 0.371163   -3.031727    0.726854
N                 3.045363    1.427315    1.234287
O                 3.414791    2.550987    0.624931
O                 1.706582    1.140718    1.196241
O                 3.867007    0.385076    1.143916
O                -0.067161   -0.165111   -2.726770
H                 0.634543   -0.706050   -3.127293
H                -0.082416    0.638046   -3.275504
45
[Co(cyclam)(H2O)2]3+ (III) singlet
C                 2.906007   -1.445939   -0.513932
C                 3.235065   -0.765267   -1.824769
N                 1.442131   -1.286686   -0.274226
N                 2.669247    0.614913   -1.773319
Co                 0.900643    0.540292   -0.852591
N                 0.359235    2.367388   -1.430724
N                -0.868055    0.465631    0.068013
C                -1.104645    2.526868   -1.190998
H                -1.361763    3.590033   -1.169538
H                -1.636996    2.055659   -2.022896
C                -1.433821    1.845848    0.119624
H                -2.512762    1.797038    0.293190
H                -0.962913    2.369369    0.957354
C                 2.761287    1.299393   -3.090601
H                 3.813922    1.285237   -3.394420
H                 2.187629    0.716020   -3.817112
C                 0.743623    2.816227   -2.795812
H                 0.208595    2.190352   -3.516173
H                 0.398229    3.849732   -2.910868
C                 1.057862   -1.735057    1.091058
H                 1.592562   -1.108608    1.811132
H                 1.403656   -2.768380    1.206571
C                -0.960410   -0.218954    1.385226
H                -0.387321    0.364575    2.112056
H                -2.013185   -0.205149    1.688581
C                -0.445353   -1.648568    1.311621
H                -0.676551   -2.140539    2.261976
H                -0.973466   -2.197595    0.519866
C                 2.246756    2.729184   -3.016691
H                 2.477903    3.221208   -3.967032
H                 2.775269    3.277894   -2.224987
H                 0.846918    2.978416   -0.767788
H                -1.450327   -0.076020   -0.579012
H                 3.251622    1.156659   -1.126468
H                 0.954462   -1.898119   -0.936795
H                 4.313996   -0.716439   -1.998399
H                 2.764132   -1.289004   -2.662347
H                 3.438187   -0.974270    0.317834
H                 3.163388   -2.509049   -0.535041
O                 1.775967    1.393123    0.681772
H                 2.467275    0.861612    1.124259
H                 1.175176    1.663876    1.402936
O                 0.024882   -0.312554   -2.386632
H                 0.625960   -0.584730   -3.107052
H                -0.664047    0.221038   -2.830323
45
[Co(cyclam)(H2O)2]2+ (II) doublet
C                 2.903914   -1.434274   -0.507505
C                 3.218231   -0.763090   -1.831169
N                 1.441844   -1.305799   -0.276680
N                 2.687337    0.623062   -1.768710
Co                 0.900924    0.540644   -0.851890
N                 0.359606    2.386843   -1.428106
N                -0.885871    0.457979    0.063863
C                -1.102273    2.515889   -1.196483
H                -1.410848    3.567756   -1.200677
H                -1.613481    1.996789   -2.014955
C                -1.416306    1.844265    0.127034
H                -2.492256    1.845649    0.337084
H                -0.897410    2.358190    0.943727
C                 2.767802    1.302447   -3.082392
H                 3.810382    1.293334   -3.426010
H                 2.170789    0.719619   -3.792261
C                 0.743613    2.833505   -2.787533
H                 0.212228    2.199062   -3.505293
H                 0.406336    3.868220   -2.931812
C                 1.057246   -1.752744    1.082475
H                 1.588074   -1.118225    1.800498
H                 1.394682   -2.787412    1.226739
C                -0.967592   -0.222450    1.376940
H                -0.371590    0.359900    2.088031
H                -2.010548   -0.213833    1.719426
C                -0.448854   -1.654551    1.303589
H                -0.686947   -2.151764    2.250504
H                -0.976895   -2.200320    0.508381
C                 2.249525    2.734753   -3.009591
H                 2.487060    3.231285   -3.957003
H                 2.778296    3.280888   -2.215120
H                 0.829309    3.007803   -0.763438
H                -1.480493   -0.066233   -0.584158
H                 3.282293    1.147934   -1.121525
H                 0.972780   -1.926807   -0.941767
H                 4.294244   -0.764212   -2.040880
H                 2.699785   -1.277517   -2.647827
H                 3.414476   -0.914503    0.310946
H                 3.213011   -2.485990   -0.502639
O                 1.954696    1.590013    0.943222
H                 2.493440    0.892116    1.353593
H                 1.253145    1.760650    1.594530
O                -0.156322   -0.509665   -2.649554
H                 0.548318   -0.685972   -3.295957
H                -0.685735    0.193417   -3.063123
42
[Co(cyclam)(H2O)]3+ (III) triplet
C                 0.906150   -2.012001    0.492595
C                 1.841791   -2.192593   -0.676691
N                -0.083478   -0.964053    0.111713
N                 2.401630   -0.848768   -0.996575
Co                 0.882338    0.475167   -0.943600
N                 1.959737    1.948116   -1.783729
N                -0.521777    1.901007   -0.678214
C                 1.018023    3.045861   -2.143530
H                 1.582455    3.955138   -2.371525
H                 0.469456    2.725481   -3.034874
C                 0.089307    3.229979   -0.968662
H                -0.699901    3.958721   -1.176183
H                 0.645603    3.538447   -0.078661
C                 3.214650   -0.863767   -2.239336
H                 3.995047   -1.622152   -2.107797
H                 2.554756   -1.177458   -3.053946
C                 2.826002    1.554785   -2.924750
H                 2.170043    1.195493   -3.723432
H                 3.337632    2.460209   -3.270919
C                -0.890391   -0.517299    1.276385
H                -0.192203   -0.141565    2.030702
H                -1.396836   -1.402816    1.677751
C                -1.268035    1.900653    0.606426
H                -0.561934    2.178643    1.394768
H                -2.036416    2.679101    0.532508
C                -1.906750    0.550647    0.898969
H                -2.587899    0.678993    1.746105
H                -2.506856    0.219153    0.040617
C                 3.840770    0.492715   -2.528177
H                 4.541622    0.369765   -3.359843
H                 4.418381    0.832720   -1.657675
H                 2.564796    2.277264   -1.021437
H                -1.192275    1.688958   -1.425790
H                 3.006057   -0.553695   -0.219871
H                -0.724841   -1.360303   -0.584071
H                 2.657813   -2.885122   -0.448826
H                 1.304967   -2.540884   -1.564617
H                 1.448412   -1.646484    1.369864
H                 0.381714   -2.937346    0.749466
O                -0.106438   -0.146674   -2.680952
H                 0.241492   -0.994638   -3.017662
H                -0.011835    0.487981   -3.416803
42
[Co(cyclam)(H2O)]2+ (II) quartet
C                 0.894979   -2.068986    0.502879
C                 1.860022   -2.239911   -0.669388
N                -0.117090   -1.046710    0.146358
N                 2.488803   -0.930374   -0.959634
Co                 0.896051    0.466113   -0.961207
N                 2.023655    2.061329   -1.776181
N                -0.590582    1.970616   -0.705166
C                 1.031071    3.094706   -2.152835
H                 1.516088    4.045676   -2.406218
H                 0.500385    2.727321   -3.039446
C                 0.050018    3.274951   -0.996954
H                -0.694764    4.044470   -1.235002
H                 0.593707    3.585012   -0.097141
C                 3.242206   -0.888216   -2.233630
H                 4.041105   -1.642316   -2.217303
H                 2.541562   -1.154725   -3.033866
C                 2.851066    1.589241   -2.912535
H                 2.162759    1.199920   -3.671950
H                 3.395490    2.436685   -3.350907
C                -0.892255   -0.536889    1.300013
H                -0.174451   -0.131065    2.022539
H                -1.424583   -1.367577    1.783786
C                -1.294103    1.928758    0.596732
H                -0.563579    2.190742    1.371033
H                -2.088167    2.688311    0.611440
C                -1.894517    0.549250    0.890882
H                -2.600957    0.671576    1.719905
H                -2.477979    0.206423    0.023945
C                 3.844048    0.497210   -2.497033
H                 4.570604    0.389384   -3.310445
H                 4.405147    0.827832   -1.610728
H                 2.647535    2.453534   -1.068558
H                -1.278641    1.784075   -1.437651
H                 3.137006   -0.710386   -0.200709
H                -0.775681   -1.465843   -0.513143
H                 2.611640   -3.007474   -0.446144
H                 1.308213   -2.541252   -1.567890
H                 1.440627   -1.700820    1.379462
H                 0.425514   -3.025629    0.763719
O                -0.229654   -0.181714   -2.749385
H                 0.235600   -0.989386   -3.035819
H                -0.005115    0.483521   -3.426108
42
[Co(cyclam)(H2O)]+ (I) singlet
C                 0.914342   -2.020262    0.535012
C                 1.863265   -2.196522   -0.637533
N                -0.040271   -0.943241    0.177334
N                 2.454178   -0.870244   -0.947551
Co                 0.988713    0.497211   -0.781432
N                 1.993514    1.940293   -1.763091
N                -0.500193    1.844185   -0.639813
C                 1.015558    2.990517   -2.143170
H                 1.517857    3.931004   -2.404145
H                 0.472242    2.630727   -3.023798
C                 0.054994    3.176394   -0.981603
H                -0.740393    3.891354   -1.229545
H                 0.594787    3.546292   -0.102539
C                 3.208173   -0.900797   -2.222874
H                 3.988421   -1.673619   -2.169125
H                 2.501505   -1.181295   -3.011044
C                 2.816590    1.526079   -2.923503
H                 2.130917    1.136421   -3.682735
H                 3.330587    2.403696   -3.341127
C                -0.881208   -0.542796    1.328311
H                -0.213494   -0.154919    2.105974
H                -1.396700   -1.426342    1.731650
C                -1.290899    1.881770    0.611613
H                -0.617154    2.191781    1.418514
H                -2.084434    2.637619    0.522073
C                -1.902069    0.520522    0.932163
H                -2.604196    0.648355    1.764262
H                -2.484528    0.166679    0.068634
C                 3.833391    0.454239   -2.542081
H                 4.521783    0.322335   -3.385126
H                 4.432920    0.797526   -1.686152
H                 2.634876    2.364399   -1.086150
H                -1.148021    1.590589   -1.391738
H                 3.136843   -0.671438   -0.209846
H                -0.673705   -1.331107   -0.528080
H                 2.640358   -2.940509   -0.419310
H                 1.305028   -2.522797   -1.522150
H                 1.467282   -1.692137    1.422420
H                 0.393017   -2.956476    0.773906
O                -0.199829   -0.176178   -3.424243
H                 0.228843   -0.039634   -2.518404
H                -0.050111    0.687704   -3.844240
44
[Co(cyclam)(HNO3)]+ (I) AF-triplet
C                 2.939658   -1.528190   -0.541088
C                 3.237798   -0.841890   -1.876862
N                 1.489333   -1.420886   -0.264143
N                 2.794114    0.570256   -1.815561
Co                 1.043197    0.629203   -0.622839
N                 0.332628    2.489697   -1.377478
N                -0.931243    0.410482    0.113995
C                -1.132728    2.501627   -1.148652
H                -1.528971    3.525249   -1.140402
H                -1.602822    1.959236   -1.977700
C                -1.455250    1.795266    0.169934
H                -2.536862    1.808705    0.356930
H                -0.951420    2.301846    0.999997
C                 2.737514    1.250921   -3.124211
H                 3.734364    1.250003   -3.588680
H                 2.066388    0.673524   -3.771604
C                 0.721285    2.835021   -2.760405
H                 0.177143    2.162037   -3.433995
H                 0.406361    3.863296   -2.990277
C                 1.081727   -1.861571    1.086301
H                 1.613511   -1.233017    1.808850
H                 1.389185   -2.904392    1.250060
C                -0.981717   -0.310352    1.404864
H                -0.385834    0.265836    2.120850
H                -2.017014   -0.345192    1.772808
C                -0.433638   -1.737183    1.286012
H                -0.689405   -2.266023    2.211499
H                -0.951360   -2.259157    0.467472
C                 2.229852    2.692336   -2.994220
H                 2.469613    3.213524   -3.928461
H                 2.778568    3.202301   -2.190040
H                 0.761874    3.166419   -0.738279
H                -1.492071   -0.113163   -0.561183
H                 3.442596    1.091686   -1.216267
H                 0.994824   -1.999687   -0.945978
H                 4.306562   -0.916267   -2.115649
H                 2.672167   -1.334464   -2.676760
H                 3.467062   -1.014430    0.270426
H                 3.270829   -2.574530   -0.565470
N                 2.638698    2.417302    1.063530
O                 1.762153    3.614820    0.991692
O                 1.878270    1.349044    1.109043
O                 3.666136    2.482420    0.323378
H                 2.400375    4.331671    0.802512
42
[Co(DIM)(Br)]+ (II) quartet
C                 2.670999   -1.561499   -0.605243
C                 3.052332   -0.765178   -1.831967
N                 1.769650   -1.018896    0.132090
N                 2.505599    0.396122   -1.948816
C                 4.022457   -1.365875   -2.802290
H                 5.028129   -1.364830   -2.359751
H                 3.758069   -2.411312   -2.995679
H                 4.050626   -0.818951   -3.745770
C                 3.373304   -2.868966   -0.380207
H                 3.049836   -3.596293   -1.136168
H                 4.453277   -2.731696   -0.507239
H                 3.185621   -3.283065    0.610856
Co                 1.097081    0.883358   -0.502638
N                 0.161656    2.493609   -1.524484
N                -0.906652    0.334101   -0.024881
C                -1.306138    2.281227   -1.446511
H                -1.853967    3.224042   -1.561690
H                -1.585551    1.616757   -2.271858
C                -1.654870    1.610013   -0.119711
H                -2.737154    1.442686   -0.046773
H                -1.340701    2.238232    0.721192
C                 2.799092    1.270403   -3.093223
H                 3.884902    1.358831   -3.212392
H                 2.407549    0.795049   -4.002232
C                 0.661908    2.712968   -2.903159
H                 0.244113    1.919839   -3.533858
H                 0.292451    3.674198   -3.283348
C                 1.220510   -1.597651    1.350642
H                 1.503595   -0.921026    2.166528
H                 1.623496   -2.590903    1.565567
C                -1.054134   -0.348118    1.277125
H                -0.648492    0.322338    2.042467
H                -2.119783   -0.512726    1.490521
C                -0.314569   -1.686331    1.295336
H                -0.630976   -2.231227    2.192264
H                -0.618529   -2.287087    0.427145
C                 2.194358    2.670075   -2.952821
H                 2.528692    3.241069   -3.826404
H                 2.606333    3.171824   -2.066629
H                 0.396457    3.318562   -0.969452
H                -1.263815   -0.290940   -0.750834
Br                 1.913686    2.095113    1.509059
40
[Co(cyclam)H]3+ (II) doublet
C                 2.936923   -1.379513   -0.396122
C                 3.322754   -0.711620   -1.691882
N                 1.446622   -1.340890   -0.307468
N                 2.666872    0.629814   -1.720932
Co                 0.848517    0.450768   -0.928504
N                 0.395756    2.337574   -1.396040
N                -0.885795    0.469851    0.067109
C                -1.033385    2.590814   -1.052952
H                -1.206328    3.668361   -0.985726
H                -1.640946    2.171778   -1.860525
C                -1.311999    1.885880    0.249024
H                -2.373387    1.911389    0.511735
H                -0.717691    2.301966    1.066698
C                 2.700057    1.222236   -3.088709
H                 3.740774    1.184579   -3.429207
H                 2.095309    0.575600   -3.732033
C                 0.701797    2.745498   -2.796325
H                 0.118964    2.094180   -3.455025
H                 0.347973    3.775543   -2.916217
C                 0.962277   -1.863776    0.999314
H                 1.471877   -1.292975    1.781066
H                 1.280962   -2.909931    1.056646
C                -1.017641   -0.319313    1.321312
H                -0.433791    0.195950    2.089730
H                -2.076805   -0.291910    1.598965
C                -0.546702   -1.753854    1.145586
H                -0.836032   -2.313198    2.040869
H                -1.050516   -2.219190    0.288031
C                 2.186781    2.651208   -3.099631
H                 2.354729    3.063349   -4.099633
H                 2.756738    3.262836   -2.387464
H                 0.984100    2.891353   -0.760793
H                -1.498623    0.039502   -0.640526
H                 3.166294    1.255586   -1.077171
H                 1.062777   -1.939971   -1.051950
H                 4.405085   -0.588519   -1.785652
H                 2.942856   -1.275986   -2.548380
H                 3.324179   -0.830055    0.465864
H                 3.274594   -2.418801   -0.354712
H                 1.248521    0.730403    0.421702
40
[Co(cyclam)H]2+ (I) singlet
C                 2.898792   -1.431824   -0.452301
C                 3.246475   -0.766886   -1.765039
N                 1.423618   -1.321595   -0.288463
N                 2.665316    0.603097   -1.732042
Co                 0.899560    0.510361   -0.822552
N                 0.395021    2.359479   -1.368039
N                -0.877740    0.424160    0.038037
C                -1.059730    2.540024   -1.107988
H                -1.311388    3.604288   -1.058457
H                -1.601228    2.083843   -1.943509
C                -1.380827    1.818473    0.180263
H                -2.455314    1.817287    0.391498
H                -0.848067    2.272661    1.021197
C                 2.710439    1.238307   -3.074045
H                 3.741619    1.187071   -3.443801
H                 2.074094    0.643927   -3.738667
C                 0.740518    2.796238   -2.746599
H                 0.175276    2.162658   -3.438536
H                 0.403039    3.832157   -2.871821
C                 0.996370   -1.822302    1.041993
H                 1.498915   -1.207827    1.795336
H                 1.343690   -2.857218    1.145636
C                -1.018245   -0.314884    1.319243
H                -0.444959    0.234611    2.072238
H                -2.076362   -0.300391    1.606607
C                -0.513485   -1.745332    1.210415
H                -0.784562   -2.274763    2.130218
H                -1.011963   -2.259954    0.376768
C                 2.231725    2.681434   -3.023321
H                 2.436170    3.146902   -3.993464
H                 2.800286    3.238261   -2.264967
H                 0.901508    2.968092   -0.719699
H                -1.481441   -0.046101   -0.646238
H                 3.249951    1.167371   -1.109428
H                 0.997485   -1.938693   -0.989440
H                 4.327368   -0.720294   -1.931857
H                 2.779289   -1.302464   -2.598239
H                 3.360984   -0.900985    0.385458
H                 3.208671   -2.481855   -0.430415
H                 1.473579    1.019182    0.384095
40
[Co(cyclam)H]+ (0) quartet
C                 2.900189   -1.566846   -0.546275
C                 3.241327   -0.843499   -1.847593
N                 1.459557   -1.383838   -0.279766
N                 2.866412    0.587151   -1.738926
Co                 1.114501    0.723555   -0.460887
N                 0.310120    2.530922   -1.362521
N                -0.933404    0.463082    0.107644
C                -1.162088    2.506814   -1.188284
H                -1.590103    3.516766   -1.227488
H                -1.581686    1.925303   -2.017836
C                -1.513861    1.819644    0.130674
H                -2.603071    1.795266    0.272415
H                -1.065182    2.358006    0.973214
C                 2.775306    1.261211   -3.052817
H                 3.762392    1.265606   -3.537424
H                 2.101169    0.665511   -3.679900
C                 0.726795    2.811724   -2.753268
H                 0.216188    2.088250   -3.400151
H                 0.389832    3.816345   -3.047465
C                 1.010961   -1.869802    1.041916
H                 1.543068   -1.284459    1.800782
H                 1.289371   -2.926143    1.169766
C                -1.037136   -0.288850    1.374011
H                -0.457032    0.256139    2.127733
H                -2.084189   -0.324123    1.709005
C                -0.505138   -1.720131    1.223088
H                -0.784665   -2.273633    2.126992
H                -1.018220   -2.207066    0.380137
C                 2.242794    2.695114   -2.951782
H                 2.488741    3.201338   -3.892758
H                 2.769002    3.236696   -2.152704
H                 0.684729    3.274287   -0.772188
H                -1.414156   -0.074225   -0.616899
H                 3.589225    1.062601   -1.197783
H                 0.934467   -1.885876   -0.998369
H                 4.304351   -0.964531   -2.092610
H                 2.651318   -1.277263   -2.663581
H                 3.449008   -1.121820    0.291481
H                 3.171057   -2.629311   -0.615186
H                 1.872497    1.436600    0.905674
38
[Co(deprotonated-cyclam)]2+ (III) triplet
C                 2.914344   -1.450366   -0.456136
C                 3.233770   -0.802448   -1.786402
N                 1.443986   -1.330398   -0.261202
N                 2.672450    0.576148   -1.746696
Co                 0.905374    0.519349   -0.788785
N                 0.408269    2.377836   -1.338172
N                -0.653243    0.545974    0.212309
C                -1.049469    2.533271   -1.080606
H                -1.324260    3.592560   -1.052280
H                -1.576201    2.047019   -1.906708
C                -1.354949    1.824585    0.222809
H                -2.433072    1.673646    0.357765
H                -0.993307    2.410987    1.083136
C                 2.719165    1.230958   -3.078616
H                 3.749117    1.184671   -3.452183
H                 2.079140    0.649270   -3.750516
C                 0.754715    2.803509   -2.719573
H                 0.180792    2.170406   -3.404498
H                 0.426715    3.841756   -2.849919
C                 1.011881   -1.813946    1.072577
H                 1.494029   -1.181475    1.825615
H                 1.367133   -2.843356    1.200493
C                -1.037090   -0.328118    1.306473
H                -0.669513    0.128119    2.241475
H                -2.133460   -0.340640    1.375379
C                -0.504030   -1.750564    1.188598
H                -0.813421   -2.300512    2.083665
H                -0.954929   -2.251899    0.321496
C                 2.244739    2.675870   -3.004395
H                 2.447237    3.152640   -3.969487
H                 2.821717    3.220182   -2.243197
H                 0.904431    3.003919   -0.695870
H                 3.276797    1.124761   -1.125220
H                 1.000964   -1.942674   -0.954561
H                 4.310148   -0.773163   -1.984028
H                 2.734796   -1.337905   -2.601001
H                 3.401712   -0.912476    0.363659
H                 3.219597   -2.501668   -0.427975
38
[Co(deprotonated-cyclam)]+ (II) doublet
C                 2.890613   -1.480539   -0.489583
C                 3.200258   -0.821615   -1.821121
N                 1.430994   -1.343985   -0.255127
N                 2.672002    0.563923   -1.757854
Co                 0.879193    0.513657   -0.791973
N                 0.387850    2.377253   -1.340010
N                -0.827164    0.413896    0.020213
C                -1.075035    2.525740   -1.108664
H                -1.351216    3.585488   -1.045291
H                -1.583207    2.076935   -1.968778
C                -1.397255    1.749581    0.152278
H                -2.489389    1.722334    0.309610
H                -0.971718    2.293863    1.023281
C                 2.748233    1.256455   -3.064319
H                 3.782962    1.225172   -3.431211
H                 2.117414    0.701385   -3.767565
C                 0.774219    2.833190   -2.698067
H                 0.216885    2.221051   -3.415665
H                 0.459741    3.877756   -2.823780
C                 1.034624   -1.792335    1.099082
H                 1.524735   -1.128892    1.821083
H                 1.405710   -2.813377    1.262976
C                -1.030102   -0.310048    1.265796
H                -0.567684    0.227382    2.122787
H                -2.109552   -0.360922    1.496462
C                -0.479115   -1.734026    1.259657
H                -0.742187   -2.219160    2.207618
H                -0.947547   -2.316762    0.452767
C                 2.271904    2.700992   -2.951903
H                 2.503766    3.212530   -3.892960
H                 2.832545    3.214666   -2.157103
H                 0.857414    2.999015   -0.674750
H                 3.287050    1.080457   -1.120311
H                 0.966698   -1.971211   -0.917973
H                 4.275595   -0.826262   -2.035819
H                 2.675829   -1.339582   -2.631694
H                 3.406314   -0.954323    0.321751
H                 3.194697   -2.533856   -0.476412
38
[Co(deprotonated-cyclam)] (I) triplet
C                 2.946252   -1.553753   -0.494251
C                 3.265337   -0.843456   -1.814697
N                 1.487986   -1.566564   -0.291094
N                 2.735456    0.538158   -1.762989
Co                 0.841421    0.464339   -0.843807
N                 0.352265    2.540074   -1.362959
N                -0.823141    0.492522    0.122691
C                -1.092389    2.608999   -1.071625
H                -1.451765    3.647781   -0.987891
H                -1.610238    2.139164   -1.916964
C                -1.406456    1.814001    0.208091
H                -2.511876    1.802276    0.329740
H                -1.025634    2.391523    1.083639
C                 2.733323    1.234301   -3.068274
H                 3.745693    1.225026   -3.503371
H                 2.078038    0.670527   -3.742724
C                 0.745885    2.899699   -2.731087
H                 0.175367    2.260963   -3.417166
H                 0.490136    3.947366   -2.967385
C                 1.045733   -1.820479    1.091339
H                 1.519712   -1.063382    1.729630
H                 1.389301   -2.809336    1.441065
C                -1.083923   -0.311499    1.291057
H                -0.693395    0.167102    2.221101
H                -2.175152   -0.436874    1.481536
C                -0.483734   -1.728156    1.219278
H                -0.776257   -2.262198    2.133594
H                -0.935867   -2.273605    0.376612
C                 2.250464    2.688593   -2.960593
H                 2.517147    3.188402   -3.900200
H                 2.813107    3.197019   -2.163011
H                 0.841809    3.160655   -0.717839
H                 3.340977    1.073068   -1.137037
H                 1.086243   -2.287613   -0.889415
H                 4.348146   -0.857108   -2.007358
H                 2.765796   -1.360378   -2.642593
H                 3.393339   -0.988820    0.333202
H                 3.386966   -2.562506   -0.490820
42
[Co(deprotonated-cyclam)(NO3)]+ (III) triplet
C                 2.897006   -1.514283   -0.654973
C                 3.165725   -0.871603   -1.999489
N                 1.543713   -1.155008   -0.246673
N                 2.675460    0.528573   -1.912288
Co                 0.978154    0.494923   -0.852782
N                 0.390206    2.313355   -1.484705
N                -0.762046    0.470833    0.144712
C                -1.052457    2.478463   -1.169911
H                -1.331887    3.537947   -1.188410
H                -1.626830    1.946905   -1.936634
C                -1.288284    1.861375    0.193486
H                -2.349360    1.859419    0.464801
H                -0.724911    2.402929    0.958725
C                 2.676577    1.188857   -3.239896
H                 3.694772    1.145674   -3.645932
H                 2.019355    0.605813   -3.894493
C                 0.706827    2.748923   -2.862827
H                 0.130361    2.122794   -3.553209
H                 0.375174    3.788061   -2.983681
C                 1.161514   -1.781900    1.006704
H                 1.785509   -1.340790    1.802288
H                 1.417865   -2.849484    0.958657
C                -0.745771   -0.166068    1.482706
H                -0.053602    0.406964    2.107946
H                -1.751132   -0.098190    1.916282
C                -0.310195   -1.620035    1.368901
H                -0.475054   -2.112201    2.333577
H                -0.939701   -2.130997    0.627466
C                 2.196910    2.631991   -3.157995
H                 2.394808    3.113119   -4.121966
H                 2.772222    3.175092   -2.394844
H                 0.914043    2.912599   -0.830241
H                -1.405989   -0.072200   -0.439037
H                 3.317400    1.049234   -1.306715
H                 4.227266   -0.894334   -2.268028
H                 2.586973   -1.369590   -2.783083
H                 3.601352   -1.134457    0.103562
H                 3.014659   -2.604880   -0.696273
N                 2.017079    2.419985    1.483797
O                 1.720986    3.442689    0.814498
O                 2.155942    1.291605    0.897008
O                 2.181062    2.483022    2.714679
42
[Co(deprotonated-cyclam)(NO3)] (II) doublet
C                 2.843980   -1.547178   -0.687062
C                 3.180892   -0.884326   -2.008272
N                 1.427362   -1.337158   -0.413295
N                 2.686314    0.513840   -1.918434
Co                 0.994460    0.481637   -0.838382
N                 0.411175    2.334901   -1.453079
N                -0.743560    0.471923    0.182060
C                -1.021679    2.500602   -1.112555
H                -1.312753    3.558612   -1.117215
H                -1.609003    1.972663   -1.872910
C                -1.247851    1.866708    0.249031
H                -2.307436    1.888634    0.531959
H                -0.673277    2.392189    1.018954
C                 2.695429    1.188803   -3.235267
H                 3.715528    1.167198   -3.642833
H                 2.051013    0.607451   -3.904855
C                 0.702968    2.736666   -2.845264
H                 0.129665    2.080814   -3.511259
H                 0.360097    3.768572   -3.005246
C                 1.149553   -1.821712    0.931100
H                 1.797338   -1.317150    1.680926
H                 1.397247   -2.896988    1.002513
C                -0.716329   -0.180203    1.510225
H                -0.001998    0.374348    2.127415
H                -1.710072   -0.100115    1.973363
C                -0.299896   -1.640505    1.379652
H                -0.428685   -2.119856    2.358211
H                -0.979264   -2.146141    0.677087
C                 2.194566    2.626755   -3.149984
H                 2.386486    3.112536   -4.113557
H                 2.766243    3.175475   -2.387570
H                 0.941995    2.971165   -0.846311
H                -1.407026   -0.054734   -0.392357
H                 3.329614    1.025868   -1.308287
H                 4.254239   -0.904658   -2.237005
H                 2.636644   -1.368996   -2.826537
H                 3.484851   -1.095157    0.101956
H                 3.111280   -2.618214   -0.722456
N                 1.930743    2.486053    1.402789
O                 2.071391    3.523493    0.700654
O                 2.263731    1.355584    0.923613
O                 1.445729    2.555730    2.554196
42
[Co(deprotonated-cyclam)(NO3)] (I) triplet
C                 2.866434   -1.631689   -0.735570
C                 3.185275   -0.952858   -2.072553
N                 1.498628   -1.338266   -0.355185
N                 2.875622    0.489281   -1.967990
Co                 1.186687    0.608928   -0.577895
N                 0.379726    2.415963   -1.395103
N                -0.826297    0.484479    0.244815
C                -1.065269    2.493928   -1.107142
H                -1.428913    3.532264   -1.128485
H                -1.597199    1.935163   -1.888411
C                -1.347934    1.861641    0.257932
H                -2.424936    1.898809    0.481062
H                -0.806574    2.406500    1.038310
C                 2.722806    1.188767   -3.254068
H                 3.674224    1.194353   -3.809393
H                 1.998101    0.623100   -3.853353
C                 0.723273    2.773689   -2.781259
H                 0.152206    2.119947   -3.453998
H                 0.411919    3.809832   -2.991312
C                 1.194461   -1.838241    0.971649
H                 1.835910   -1.361299    1.749694
H                 1.408287   -2.924556    1.051811
C                -0.769529   -0.200228    1.548593
H                -0.090650    0.377421    2.185485
H                -1.761544   -0.204259    2.029999
C                -0.274423   -1.644932    1.391343
H                -0.420010   -2.146482    2.357465
H                -0.925842   -2.156227    0.665814
C                 2.223391    2.628949   -3.073652
H                 2.430278    3.171788   -4.004108
H                 2.798862    3.123128   -2.278165
H                 0.880848    3.063130   -0.758102
H                -1.402053   -0.074144   -0.385426
H                 3.619177    0.946945   -1.439817
H                 4.229669   -1.125170   -2.373114
H                 2.533910   -1.366839   -2.852007
H                 3.597912   -1.263480    0.021538
H                 3.071410   -2.716888   -0.839769
N                 2.037243    2.682126    1.398259
O                 2.031645    3.688641    0.530387
O                 2.340557    1.452451    0.855241
O                 1.134413    2.679467    2.352191
40
[Co(deprotonated-cyclam)(OH)]+ (III) triplet
C                 2.937752   -1.387171   -0.457423
C                 3.269014   -0.717815   -1.786864
N                 1.467182   -1.483673   -0.288505
N                 2.607339    0.596247   -1.810359
Co                 0.499997    0.180397   -1.295840
N                 0.321370    2.312836   -1.415675
N                -0.875478    0.459585    0.161348
C                -1.074854    2.573013   -1.020469
H                -1.282208    3.646303   -0.919663
H                -1.722413    2.161436   -1.802257
C                -1.301755    1.842807    0.298582
H                -2.357933    1.874882    0.603508
H                -0.722796    2.326773    1.102788
C                 2.804099    1.354746   -3.057158
H                 3.876507    1.427320   -3.294252
H                 2.326488    0.798041   -3.870781
C                 0.706663    2.852819   -2.735092
H                 0.170075    2.277749   -3.497740
H                 0.390018    3.902877   -2.813524
C                 1.073062   -1.795376    1.101865
H                 1.562766   -1.063821    1.755491
H                 1.444249   -2.792136    1.377522
C                -0.986585   -0.301056    1.384563
H                -0.481021    0.242573    2.201083
H                -2.054674   -0.328352    1.657816
C                -0.442814   -1.724985    1.288030
H                -0.698371   -2.238556    2.221934
H                -0.942581   -2.265761    0.472813
C                 2.220140    2.765605   -2.948906
H                 2.464307    3.305681   -3.870718
H                 2.721735    3.294428   -2.124683
H                 0.936366    2.726189   -0.710998
H                 2.989619    1.154960   -1.044615
H                 1.140499   -2.253104   -0.877733
H                 4.358652   -0.632670   -1.905670
H                 2.874361   -1.306161   -2.623053
H                 3.321403   -0.768701    0.362228
H                 3.407353   -2.376475   -0.389461
O                -0.004867   -0.427002   -3.044545
H                 0.419633    0.118112   -3.724233
42
[Co(DIM)(Br)] (I) AF-triplet
C                 2.673051   -1.572408   -0.664947
C                 3.084534   -0.772528   -1.783009
N                 1.803855   -0.980617    0.165188
N                 2.533300    0.455593   -1.863821
C                 4.062484   -1.231950   -2.833121
H                 4.931116   -0.558920   -2.874317
H                 4.431737   -2.244019   -2.663522
H                 3.601451   -1.201370   -3.830934
C                 3.156388   -2.982569   -0.423924
H                 2.311808   -3.685441   -0.406516
H                 3.858069   -3.325805   -1.185108
H                 3.653608   -3.063611    0.552667
Co                 1.219934    0.870430   -0.383519
N                 0.189731    2.437328   -1.541614
N                -0.846333    0.349207   -0.001639
C                -1.269919    2.225547   -1.474580
H                -1.828882    3.159168   -1.627259
H                -1.540642    1.533780   -2.281863
C                -1.628360    1.590422   -0.133440
H                -2.710057    1.401143   -0.073916
H                -1.338070    2.249995    0.691178
C                 2.875161    1.301706   -3.000098
H                 3.965817    1.433295   -3.076128
H                 2.560447    0.820165   -3.941030
C                 0.693592    2.661925   -2.908529
H                 0.324825    1.841533   -3.537131
H                 0.286899    3.599421   -3.317339
C                 1.238973   -1.648139    1.328226
H                 1.532364   -1.082302    2.225245
H                 1.611930   -2.671480    1.453805
C                -1.007672   -0.340794    1.291779
H                -0.584154    0.312445    2.063657
H                -2.077083   -0.485078    1.511094
C                -0.299377   -1.699239    1.290527
H                -0.634463   -2.252922    2.177075
H                -0.623768   -2.271235    0.408890
C                 2.225513    2.685980   -2.930666
H                 2.556526    3.248606   -3.812270
H                 2.588993    3.227447   -2.045774
H                 0.420036    3.257577   -0.979417
H                -1.152226   -0.291534   -0.735759
Br                 1.569312    2.517095    1.546623
40
[Co(deprotonated-cyclam)(OH)]+ (II) quartet
C                 2.956252   -1.423486   -0.472139
C                 3.255048   -0.746553   -1.807804
N                 1.495579   -1.539002   -0.276089
N                 2.588434    0.563212   -1.817359
Co                 0.451465    0.141810   -1.296889
N                 0.330600    2.340862   -1.416912
N                -0.887106    0.416246    0.116940
C                -1.070377    2.570206   -1.031434
H                -1.294584    3.640583   -0.899111
H                -1.696861    2.188172   -1.847190
C                -1.343680    1.784421    0.255468
H                -2.424931    1.866954    0.491317
H                -0.822165    2.305303    1.091386
C                 2.784492    1.335424   -3.053686
H                 3.854769    1.382253   -3.312531
H                 2.277331    0.805749   -3.867992
C                 0.737000    2.907996   -2.708104
H                 0.187581    2.375277   -3.493791
H                 0.465426    3.974444   -2.775557
C                 1.109962   -1.748033    1.133917
H                 1.570307   -0.942556    1.720003
H                 1.521815   -2.700756    1.502233
C                -1.008867   -0.303339    1.361663
H                -0.508464    0.241755    2.195873
H                -2.069186   -0.396213    1.683844
C                -0.409273   -1.714291    1.323517
H                -0.643043   -2.212516    2.273411
H                -0.885571   -2.305118    0.526377
C                 2.248069    2.764747   -2.921019
H                 2.519527    3.312481   -3.831227
H                 2.767400    3.257695   -2.084997
H                 0.932522    2.728644   -0.689438
H                 2.966411    1.114305   -1.045051
H                 1.172014   -2.348377   -0.807936
H                 4.343110   -0.660372   -1.951777
H                 2.846616   -1.337249   -2.636696
H                 3.349100   -0.794796    0.336406
H                 3.455550   -2.400293   -0.411980
O                -0.092460   -0.357045   -3.133346
H                 0.332491    0.244023   -3.762951
40
[Co(deprotonated-cyclam)(OH)]+ (I) singlet
C                 2.927090   -1.411583   -0.516458
C                 3.249032   -0.698511   -1.822217
N                 1.469763   -1.292217   -0.291116
N                 2.718187    0.683697   -1.736356
Co                 0.897073    0.581156   -0.797480
N                 0.374852    2.463530   -1.309379
N                -0.831371    0.481349    0.090301
C                -1.074949    2.605074   -1.020006
H                -1.361982    3.663876   -0.937477
H                -1.615780    2.162440   -1.864705
C                -1.372824    1.814837    0.248436
H                -2.467555    1.828382    0.433267
H                -0.923549    2.363712    1.112940
C                 2.721273    1.352634   -3.056105
H                 3.737437    1.342754   -3.480643
H                 2.067874    0.762684   -3.708019
C                 0.720709    2.919493   -2.672739
H                 0.153699    2.301480   -3.377972
H                 0.404478    3.965497   -2.809561
C                 1.053511   -1.804542    1.027678
H                 1.567178   -1.207861    1.791811
H                 1.381933   -2.850278    1.143662
C                -0.997237   -0.274091    1.310378
H                -0.497998    0.211432    2.186360
H                -2.068111   -0.340451    1.601676
C                -0.459485   -1.706091    1.215380
H                -0.719075   -2.246215    2.135850
H                -0.953972   -2.228986    0.382999
C                 2.216756    2.791754   -2.957919
H                 2.423197    3.292131   -3.911980
H                 2.786525    3.328469   -2.184507
H                 0.865975    3.084189   -0.659670
H                 3.352701    1.212974   -1.133547
H                 1.012657   -1.861876   -1.010709
H                 4.327545   -0.708466   -2.032903
H                 2.712493   -1.190352   -2.639675
H                 3.438662   -0.924007    0.321857
H                 3.247451   -2.463307   -0.552829
O                 0.305080   -1.156701   -3.273882
H                 0.573055   -0.515441   -2.585386
41
[Co(cyclam)(Br)(H)]2+ (II) doublet
C                 2.908857   -1.421280   -0.462903
C                 3.244016   -0.762946   -1.778330
N                 1.426960   -1.376113   -0.311679
N                 2.622591    0.589512   -1.751671
Co                 0.792229    0.402484   -0.987151
N                 0.371589    2.300601   -1.420964
N                -0.929720    0.423645    0.041333
C                -1.073386    2.522175   -1.142516
H                -1.276849    3.596339   -1.102041
H                -1.639137    2.074380   -1.964130
C                -1.372973    1.841042    0.169847
H                -2.438267    1.868284    0.415882
H                -0.794490    2.292361    0.980889
C                 2.773863    1.295123   -3.053876
H                 3.841892    1.285933   -3.299076
H                 2.233335    0.714396   -3.805234
C                 0.763906    2.820084   -2.759475
H                 0.210584    2.246964   -3.507146
H                 0.440045    3.865935   -2.803399
C                 1.011537   -1.808905    1.048821
H                 1.536424   -1.168933    1.764148
H                 1.354902   -2.841770    1.173856
C                -0.981744   -0.281259    1.349218
H                -0.363965    0.289703    2.048699
H                -2.023814   -0.251710    1.686230
C                -0.492779   -1.717407    1.250441
H                -0.734414   -2.218477    2.193334
H                -1.023771   -2.254150    0.452683
C                 2.264874    2.725164   -2.978957
H                 2.502722    3.221260   -3.925318
H                 2.791603    3.265432   -2.180531
H                 0.907994    2.825745   -0.720717
H                -1.587605   -0.050976   -0.585106
H                 3.117400    1.144905   -1.044298
H                 1.026322   -2.042976   -0.979222
H                 4.323734   -0.664931   -1.924412
H                 2.809791   -1.308895   -2.620384
H                 3.338708   -0.859778    0.371258
H                 3.247710   -2.460344   -0.423080
H                 1.298189    0.814402    0.327504
Br                -0.254416   -0.586606   -2.965960
41
[Co(cyclam)(Br)(H)]+ (I) singlet
C                 2.867987   -1.482772   -0.521624
C                 3.198388   -0.791022   -1.827800
N                 1.402963   -1.357538   -0.301807
N                 2.654049    0.587039   -1.739010
Co                 0.851182    0.462331   -0.892812
N                 0.365033    2.329602   -1.400520
N                -0.906904    0.401564    0.040576
C                -1.097367    2.478378   -1.193508
H                -1.379299    3.537179   -1.177544
H                -1.596574    1.982282   -2.030841
C                -1.432047    1.790440    0.113452
H                -2.509923    1.783963    0.308741
H                -0.921642    2.289281    0.943808
C                 2.794378    1.312824   -3.024658
H                 3.853850    1.302704   -3.310703
H                 2.220216    0.760414   -3.773090
C                 0.782330    2.842544   -2.727973
H                 0.262535    2.247129   -3.483084
H                 0.454776    3.886620   -2.811407
C                 1.034511   -1.788967    1.067086
H                 1.573036   -1.141184    1.766373
H                 1.379470   -2.820775    1.210290
C                -0.970654   -0.258970    1.365323
H                -0.356419    0.332715    2.051861
H                -2.009942   -0.233904    1.716470
C                -0.465923   -1.694149    1.308489
H                -0.687275   -2.172161    2.269134
H                -1.008665   -2.254808    0.534237
C                 2.291176    2.746507   -2.915195
H                 2.555763    3.273722   -3.838526
H                 2.803019    3.259524   -2.088081
H                 0.830020    2.909357   -0.698284
H                -1.514542   -0.123523   -0.594898
H                 3.217687    1.090879   -1.050558
H                 0.937890   -1.989585   -0.959827
H                 4.278229   -0.768602   -2.012842
H                 2.697036   -1.285783   -2.664668
H                 3.367276   -0.976274    0.310938
H                 3.166736   -2.536654   -0.529749
H                 1.438602    0.994185    0.339922
Br                -0.246515   -0.576100   -3.001125
42
[Co(cyclam)(Br)(OH)]+ (III) singlet
C                 2.883339   -1.472893   -0.504275
C                 3.214833   -0.790339   -1.816914
N                 1.413628   -1.366269   -0.299630
N                 2.640914    0.576603   -1.760132
Co                 0.861479    0.474228   -0.882751
N                 0.355384    2.317409   -1.426789
N                -0.902183    0.407407    0.055172
C                -1.101912    2.477758   -1.191539
H                -1.369877    3.539874   -1.172482
H                -1.624849    1.988784   -2.018158
C                -1.417518    1.799839    0.127319
H                -2.492167    1.797732    0.337881
H                -0.891516    2.299901    0.944898
C                 2.794096    1.301576   -3.042444
H                 3.858833    1.303212   -3.307635
H                 2.244382    0.743943   -3.805120
C                 0.769768    2.831485   -2.753152
H                 0.243583    2.247982   -3.512560
H                 0.448197    3.877770   -2.827968
C                 1.010323   -1.866680    1.038471
H                 1.577706   -1.315162    1.795116
H                 1.302604   -2.921313    1.107709
C                -0.935725   -0.258503    1.378020
H                -0.274900    0.306894    2.041119
H                -1.959701   -0.201565    1.766932
C                -0.485423   -1.711824    1.282000
H                -0.723247   -2.208392    2.228967
H                -1.051253   -2.228754    0.494183
C                 2.279302    2.732898   -2.941315
H                 2.542213    3.255581   -3.867466
H                 2.788774    3.251848   -2.116952
H                 0.842307    2.872642   -0.717643
H                -1.520754   -0.117777   -0.568044
H                 3.147721    1.098821   -1.039086
H                 0.963962   -1.973934   -0.989565
H                 4.296685   -0.743728   -1.983106
H                 2.744537   -1.311377   -2.655837
H                 3.367432   -0.953968    0.328722
H                 3.194096   -2.522940   -0.501538
Br                -0.206577   -0.540575   -2.907585
O                 1.648991    1.299005    0.612943
H                 1.888866    0.602473    1.242760
42
[Co(cyclam)(Br)(OH)] (II) quartet
C                 2.889928   -1.557326   -0.532775
C                 3.215674   -0.846772   -1.847949
N                 1.458246   -1.365894   -0.246467
N                 2.857871    0.585428   -1.735928
Co                 1.100613    0.729291   -0.513153
N                 0.317055    2.545582   -1.341649
N                -0.929048    0.455222    0.100616
C                -1.157628    2.501235   -1.198284
H                -1.598746    3.506097   -1.239470
H                -1.541077    1.912518   -2.038497
C                -1.530293    1.800440    0.109393
H                -2.623903    1.762915    0.220741
H                -1.117404    2.345612    0.966987
C                 2.791375    1.280513   -3.038574
H                 3.785352    1.286736   -3.510682
H                 2.110452    0.702835   -3.672542
C                 0.754097    2.847835   -2.723092
H                 0.247160    2.131681   -3.378385
H                 0.431480    3.862099   -3.001837
C                 1.006510   -1.861837    1.063066
H                 1.524211   -1.276895    1.832617
H                 1.288810   -2.918239    1.194117
C                -1.071309   -0.303324    1.354037
H                -0.533303    0.244638    2.136312
H                -2.130338   -0.359365    1.650674
C                -0.514303   -1.727747    1.225445
H                -0.799561   -2.275364    2.131500
H                -1.008738   -2.230720    0.381377
C                 2.272574    2.718963   -2.906873
H                 2.534823    3.247103   -3.831780
H                 2.797027    3.234886   -2.088934
H                 0.675392    3.281383   -0.730580
H                -1.332046   -0.082613   -0.672529
H                 3.570862    1.047482   -1.168676
H                 0.908134   -1.804683   -0.990223
H                 4.273948   -0.981029   -2.109775
H                 2.597366   -1.269783   -2.646912
H                 3.456718   -1.106679    0.292131
H                 3.162181   -2.621133   -0.595784
Br                -0.429835   -0.778701   -3.111224
O                 1.940604    1.404003    1.125577
H                 2.715424    0.833279    1.260508
42
[Co(cyclam)(Br)(OH)]- (I) triplet
C                 2.874638   -1.555943   -0.512378
C                 3.217958   -0.827141   -1.817053
N                 1.453382   -1.352584   -0.228801
N                 2.918307    0.613978   -1.698411
Co                 1.122042    0.777292   -0.484544
N                 0.311646    2.621158   -1.307971
N                -0.921563    0.476640    0.117962
C                -1.159616    2.511955   -1.186374
H                -1.657584    3.491661   -1.251639
H                -1.504397    1.893835   -2.023936
C                -1.552476    1.798995    0.112648
H                -2.654216    1.749481    0.181666
H                -1.187453    2.357168    0.985130
C                 2.820764    1.296797   -2.998591
H                 3.799989    1.320670   -3.509134
H                 2.136051    0.705585   -3.618307
C                 0.747695    2.827215   -2.703116
H                 0.268805    2.043995   -3.302742
H                 0.397677    3.803756   -3.081595
C                 0.966642   -1.893069    1.040406
H                 1.471239   -1.354630    1.853887
H                 1.220406   -2.964348    1.150535
C                -1.115974   -0.320567    1.330790
H                -0.613801    0.192696    2.162005
H                -2.187446   -0.398465    1.594966
C                -0.557541   -1.743431    1.171531
H                -0.874969   -2.323350    2.047359
H                -1.029584   -2.206468    0.292472
C                 2.271405    2.726819   -2.880618
H                 2.529558    3.252686   -3.809535
H                 2.781684    3.259726   -2.064637
H                 0.618156    3.427680   -0.763357
H                -1.254066   -0.054973   -0.694285
H                 3.667149    1.054033   -1.161014
H                 0.893234   -1.723824   -1.002085
H                 4.266850   -1.017114   -2.095540
H                 2.573874   -1.224961   -2.610538
H                 3.451445   -1.131170    0.321170
H                 3.150925   -2.622041   -0.602744
Br                -0.736403   -1.121044   -3.038000
O                 2.344726    1.547708    1.246469
H                 3.097194    0.983265    1.010473
40
[Co(cyclam)(Br)] (I) triplet
C                 2.902094   -1.553136   -0.520913
C                 3.264441   -0.842740   -1.830671
N                 1.435701   -1.553622   -0.337128
N                 2.744949    0.531658   -1.782630
Co                 0.824024    0.422242   -0.860455
N                 0.287700    2.413803   -1.409234
N                -1.103360    0.389730    0.047965
C                -1.156086    2.538020   -1.161084
H                -1.489993    3.587095   -1.103393
H                -1.682673    2.063658   -1.999844
C                -1.496706    1.810939    0.145355
H                -2.565088    1.932972    0.382321
H                -0.905476    2.249508    0.957174
C                 2.804584    1.272122   -3.048225
H                 3.838933    1.325615   -3.432143
H                 2.209954    0.719113   -3.787577
C                 0.739683    2.854964   -2.733957
H                 0.217341    2.247184   -3.484808
H                 0.468070    3.909640   -2.918455
C                 1.012401   -1.868561    1.040837
H                 1.525382   -1.155945    1.696297
H                 1.325723   -2.888628    1.322974
C                -1.038863   -0.296443    1.352668
H                -0.360385    0.290493    1.981765
H                -2.031787   -0.314930    1.834342
C                -0.506426   -1.732838    1.232488
H                -0.767116   -2.257621    2.160791
H                -1.031518   -2.256103    0.418590
C                 2.259677    2.701706   -2.902943
H                 2.547694    3.256919   -3.804487
H                 2.762994    3.189915   -2.055326
H                 0.792745    2.939912   -0.692005
H                -1.797865   -0.092216   -0.524886
H                 3.255971    1.053199   -1.066366
H                 1.039328   -2.262306   -0.956241
H                 4.354954   -0.880512   -1.987945
H                 2.785568   -1.353186   -2.676831
H                 3.327211   -0.987359    0.315855
H                 3.324736   -2.569872   -0.509333
Br                 2.248707    1.826973    1.447475
40
[Co(cyclam)(Br)]+ (II) quartet
C                 2.926970   -1.538886   -0.485695
C                 3.279865   -0.837853   -1.797569
N                 1.468287   -1.414670   -0.271130
N                 2.832511    0.574693   -1.735199
Co                 1.034006    0.639349   -0.603989
N                 0.320546    2.514682   -1.345166
N                -0.962422    0.446293    0.089951
C                -1.145287    2.553569   -1.126148
H                -1.522691    3.583622   -1.107423
H                -1.616278    2.030325   -1.966565
C                -1.484133    1.828540    0.175951
H                -2.567817    1.840598    0.351997
H                -0.983891    2.312941    1.021238
C                 2.756369    1.236747   -3.056572
H                 3.748654    1.236160   -3.529213
H                 2.085966    0.637474   -3.684100
C                 0.721959    2.819931   -2.736667
H                 0.183246    2.123922   -3.390606
H                 0.406023    3.839317   -2.999722
C                 0.997627   -1.890448    1.048197
H                 1.507391   -1.289538    1.808132
H                 1.283597   -2.942736    1.187802
C                -1.059525   -0.322128    1.350935
H                -0.477701    0.219395    2.103780
H                -2.106903   -0.359781    1.682705
C                -0.523413   -1.750577    1.191661
H                -0.822386   -2.314215    2.083146
H                -1.015330   -2.230529    0.332394
C                 2.232753    2.675457   -2.961053
H                 2.467663    3.170292   -3.910614
H                 2.779891    3.218846   -2.177285
H                 0.758298    3.200815   -0.727657
H                -1.506767   -0.049958   -0.619252
H                 3.495960    1.095033   -1.157622
H                 0.998217   -1.970931   -0.988690
H                 4.355541   -0.909489   -2.001086
H                 2.740606   -1.317114   -2.622889
H                 3.422842   -1.042361    0.355192
H                 3.244157   -2.589629   -0.513500
Br                 2.112823    1.634207    1.482350
40
[Co(cyclam)(Br)]2+ (III) triplet
C                 2.915698   -1.464052   -0.441088
C                 3.269854   -0.786793   -1.743279
N                 1.443334   -1.313579   -0.268623
N                 2.724200    0.603339   -1.698468
Co                 0.979650    0.588303   -0.689462
N                 0.380471    2.405370   -1.338591
N                -0.859698    0.451792    0.082845
C                -1.086434    2.541645   -1.088553
H                -1.358788    3.600588   -1.059531
H                -1.604520    2.058120   -1.922355
C                -1.403585    1.833514    0.206723
H                -2.481049    1.789371    0.393844
H                -0.905145    2.306662    1.056506
C                 2.703287    1.217522   -3.053180
H                 3.725006    1.171766   -3.447436
H                 2.058268    0.595090   -3.681319
C                 0.719539    2.768953   -2.741382
H                 0.150095    2.100589   -3.394686
H                 0.373698    3.796154   -2.904392
C                 0.970614   -1.873740    1.023879
H                 1.485241   -1.330707    1.820525
H                 1.280598   -2.924496    1.054626
C                -1.037794   -0.336996    1.329022
H                -0.499142    0.184008    2.124425
H                -2.108197   -0.332749    1.564838
C                -0.540719   -1.766690    1.170162
H                -0.832158   -2.325438    2.065391
H                -1.034152   -2.241058    0.310847
C                 2.209340    2.656272   -3.027865
H                 2.390737    3.088490   -4.017302
H                 2.785478    3.247425   -2.303088
H                 0.870939    3.056994   -0.718100
H                -1.385548   -0.025960   -0.659998
H                 3.341584    1.168290   -1.106537
H                 0.983159   -1.841101   -1.021006
H                 4.349776   -0.752414   -1.913315
H                 2.787758   -1.299015   -2.581169
H                 3.396324   -0.975458    0.410248
H                 3.179637   -2.526188   -0.448726
Br                 2.029869    1.547539    1.405586
41
[Co(DIM)]3+ (III) triplet
C                 2.759035   -1.460929   -0.541100
C                 3.220366   -0.645314   -1.704013
N                 1.583514   -1.157801   -0.088493
N                 2.507470    0.406784   -1.945578
C                 4.411953   -1.071713   -2.489055
H                 5.319253   -0.702915   -1.988489
H                 4.467072   -2.164126   -2.514077
H                 4.384153   -0.682545   -3.507697
C                 3.611485   -2.529120    0.049987
H                 3.174882   -3.511718   -0.179973
H                 4.629879   -2.490113   -0.337609
H                 3.625737   -2.422218    1.140657
Co                 0.841503    0.501783   -0.849617
N                 0.257854    2.323523   -1.448090
N                -0.888783    0.498981    0.143840
C                -1.200373    2.474693   -1.178325
H                -1.471270    3.533146   -1.231153
H                -1.739672    1.916825   -1.949233
C                -1.433876    1.885611    0.192805
H                -2.494288    1.846962    0.458125
H                -0.880201    2.433041    0.960849
C                 2.801856    1.294959   -3.081009
H                 3.886038    1.400089   -3.169628
H                 2.425889    0.796062   -3.982678
C                 0.665828    2.694147   -2.824510
H                 0.182511    1.997183   -3.515902
H                 0.278923    3.703037   -3.010542
C                 1.038307   -1.860257    1.082062
H                 1.589968   -1.498208    1.959215
H                 1.245008   -2.928599    0.968876
C                -0.873264   -0.199417    1.452958
H                -0.198196    0.348473    2.117166
H                -1.891327   -0.141342    1.855095
C                -0.458145   -1.654816    1.282169
H                -0.729706   -2.197042    2.192980
H                -1.019169   -2.104580    0.452748
C                 2.182383    2.682817   -2.956342
H                 2.449570    3.224098   -3.869087
H                 2.628383    3.224460   -2.112327
H                 0.764878    2.930602   -0.790102
H                -1.482913   -0.046563   -0.495715
41
[Co(cyclam)(Br)2] (II) doublet
C                 2.868495   -1.495517   -0.501909
C                 3.203107   -0.800013   -1.809242
N                 1.407452   -1.359954   -0.285992
N                 2.676314    0.583757   -1.725224
Co                 0.886111    0.496101   -0.829794
N                 0.364799    2.352167   -1.373591
N                -0.904090    0.408475    0.065642
C                -1.096225    2.487796   -1.157587
H                -1.397654    3.542612   -1.144095
H                -1.592425    1.982504   -1.992623
C                -1.430809    1.792267    0.149740
H                -2.510533    1.793003    0.344467
H                -0.915015    2.282329    0.981972
C                 2.778550    1.288463   -3.020966
H                 3.825461    1.276766   -3.354486
H                 2.172274    0.725816   -3.737860
C                 0.766270    2.828395   -2.714741
H                 0.243107    2.202212   -3.444306
H                 0.437262    3.869390   -2.839234
C                 1.005912   -1.836234    1.055117
H                 1.529036   -1.210080    1.784736
H                 1.334914   -2.877234    1.179586
C                -1.006368   -0.296307    1.361337
H                -0.400103    0.266288    2.078282
H                -2.053287   -0.284616    1.694831
C                -0.502523   -1.733287    1.262279
H                -0.753507   -2.247617    2.197199
H                -1.028475   -2.259586    0.452383
C                 2.274693    2.725443   -2.921981
H                 2.525618    3.239707   -3.856953
H                 2.800690    3.251809   -2.112157
H                 0.841441    2.928951   -0.673098
H                -1.469009   -0.101620   -0.620778
H                 3.241209    1.093923   -1.038838
H                 0.930879   -1.936741   -0.986530
H                 4.282839   -0.800702   -2.003922
H                 2.687379   -1.290134   -2.641481
H                 3.364623   -0.990174    0.333138
H                 3.169978   -2.550319   -0.515357
Br                 2.165358    1.708855    1.459700
Br                -0.393174   -0.716709   -3.119227
41
[Co(cyclam)(Br)2]+ (III) singlet
C                 2.879155   -1.495079   -0.499832
C                 3.203270   -0.810501   -1.814695
N                 1.416318   -1.348046   -0.266726
N                 2.662903    0.574538   -1.743469
Co                 0.886112    0.496101   -0.829790
N                 0.355926    2.340252   -1.392856
N                -0.890678    0.417687    0.083889
C                -1.106898    2.487331   -1.159693
H                -1.379809    3.547461   -1.139527
H                -1.623915    1.998905   -1.989951
C                -1.431000    1.802740    0.155167
H                -2.509822    1.776178    0.340198
H                -0.936035    2.307919    0.988818
C                 2.780468    1.290664   -3.039046
H                 3.838480    1.287024   -3.327203
H                 2.213013    0.728464   -3.783932
C                 0.763672    2.832164   -2.733493
H                 0.227115    2.244763   -3.481764
H                 0.446760    3.878684   -2.815423
C                 1.008523   -1.839988    1.073882
H                 1.545048   -1.252600    1.822187
H                 1.325437   -2.886508    1.155804
C                -1.008274   -0.298496    1.379429
H                -0.440825    0.263666    2.124351
H                -2.066290   -0.294857    1.667568
C                -0.498840   -1.731550    1.275908
H                -0.751433   -2.247340    2.208635
H                -1.023096   -2.256745    0.464704
C                 2.271027    2.723719   -2.935575
H                 2.523580    3.239466   -3.868337
H                 2.795314    3.248956   -2.124419
H                 0.826084    2.941052   -0.710277
H                -1.475787   -0.093850   -0.582291
H                 3.247999    1.086128   -1.077319
H                 0.946211   -1.948848   -0.949338
H                 4.282094   -0.783912   -1.999705
H                 2.708337   -1.315716   -2.648345
H                 3.396129   -1.006626    0.330436
H                 3.152101   -2.555201   -0.519977
Br                 1.959935    1.501227    1.170855
Br                -0.187733   -0.509044   -2.830409
43
[Co(TIM)]+ (I) triplet
C                 2.764716   -1.468070   -0.550684
C                 3.211094   -0.668892   -1.674576
N                 1.610450   -1.075723   -0.036801
N                 2.440061    0.374780   -1.931278
C                 4.425713   -1.005644   -2.491664
H                 5.256904   -0.323834   -2.260913
H                 4.761453   -2.028295   -2.310813
H                 4.205442   -0.900341   -3.560023
C                 3.552708   -2.621434    0.001454
H                 3.100898   -3.581987   -0.285028
H                 4.584923   -2.608718   -0.353053
H                 3.565731   -2.581623    1.096527
Co                 0.882841    0.516257   -0.818388
N                 0.155393    2.108291   -1.599868
N                -0.674787    0.657259    0.293951
C                -0.999258    2.500346   -1.086344
C                -1.446021    1.700855    0.037008
C                 2.770168    1.285891   -3.026623
H                 3.853930    1.324432   -3.174952
H                 2.322759    0.904953   -3.957750
C                 0.740244    2.827309   -2.731613
H                 0.321092    2.426283   -3.667478
H                 0.476564    3.888591   -2.682727
C                 1.025679   -1.794456    1.095179
H                 1.444318   -1.392598    2.030906
H                 1.289953   -2.855612    1.046960
C                -1.005172   -0.254000    1.389075
H                -0.558649    0.127170    2.320541
H                -2.089018   -0.293118    1.536668
C                -0.494039   -1.667782    1.129597
H                -0.863026   -2.308793    1.939104
H                -0.915975   -2.044472    0.188464
C                 2.259875    2.699887   -2.766650
H                 2.628882    3.340874   -3.576166
H                 2.682396    3.076143   -1.825606
C                -1.786918    3.653829   -1.638688
H                -1.800975    3.613061   -2.733736
H                -2.818809    3.642325   -1.283234
H                -1.334011    4.614271   -1.353577
C                -2.661221    2.036854    0.853543
H                -3.491517    1.353799    0.623260
H                -2.441025    1.932685    1.922045
H                -2.998226    3.058927    0.671827
43
[Co(TIM)]2+ (II) doublet
C                 2.756474   -1.472806   -0.526290
C                 3.197890   -0.672092   -1.712465
N                 1.623710   -1.101816   -0.028839
N                 2.440537    0.339668   -1.978364
C                 4.420626   -1.069204   -2.476158
H                 5.301599   -0.575304   -2.041663
H                 4.576219   -2.149104   -2.407856
H                 4.343987   -0.782225   -3.527113
C                 3.614441   -2.583100   -0.012182
H                 3.420462   -3.499500   -0.587293
H                 4.670108   -2.327454   -0.145651
H                 3.424483   -2.781996    1.044118
Co                 0.882638    0.516002   -0.818742
N                 0.141560    2.133829   -1.608645
N                -0.675124    0.692421    0.340983
C                -0.991106    2.504920   -1.111060
C                -1.432442    1.704237    0.075169
C                 2.746631    1.261628   -3.077837
H                 3.823818    1.285325   -3.259416
H                 2.252421    0.881852   -3.982114
C                 0.742398    2.835048   -2.750139
H                 0.306654    2.420374   -3.668920
H                 0.493210    3.898183   -2.704244
C                 1.022860   -1.803134    1.112592
H                 1.458710   -1.388651    2.031410
H                 1.271947   -2.866286    1.066524
C                -0.981193   -0.229532    1.440474
H                -0.486864    0.150189    2.344710
H                -2.058363   -0.253144    1.622159
C                -0.493751   -1.644308    1.139460
H                -0.874675   -2.294975    1.933987
H                -0.923894   -1.994213    0.192825
C                 2.259031    2.676364   -2.776893
H                 2.639943    3.327044   -3.571416
H                 2.689075    3.026343   -1.830241
C                -1.849113    3.615258   -1.624994
H                -1.658741    3.814835   -2.681083
H                -2.904766    3.359169   -1.492175
H                -1.655761    4.531363   -1.049210
C                -2.655066    2.101387    0.839029
H                -3.536007    1.606937    0.405095
H                -2.577984    1.814952    1.890106
H                -2.811045    3.181194    0.770239
43
[Co(TIM)]3+ (III) triplet
C                 2.788716   -1.451360   -0.494435
C                 3.261077   -0.620378   -1.641651
N                 1.677671   -1.050373    0.037772
N                 2.564605    0.450428   -1.848179
C                 4.434412   -1.055182   -2.443365
H                 5.347612   -0.913009   -1.848334
H                 4.343172   -2.129097   -2.645657
H                 4.519836   -0.511734   -3.383727
C                 3.554733   -2.635775   -0.017343
H                 3.641504   -2.606825    1.073931
H                 3.004977   -3.549664   -0.285158
H                 4.547418   -2.674732   -0.466380
Co                 0.936745    0.574418   -0.739897
N                 0.111539    2.104051   -1.643609
N                -0.720580    0.672460    0.317305
C                -1.057183    2.433298   -1.195702
C                -1.500669    1.656061    0.000443
C                 2.890485    1.412769   -2.909618
H                 3.976984    1.524449   -2.946492
H                 2.545496    0.989643   -3.860730
C                 0.739527    2.792573   -2.775899
H                 0.407937    2.294521   -3.695617
H                 0.389695    3.827611   -2.791317
C                 1.061731   -1.757468    1.166444
H                 1.481803   -1.332791    2.086822
H                 1.335998   -2.813602    1.111281
C                -0.979798   -0.235199    1.440558
H                -0.497549    0.189811    2.329321
H                -2.056510   -0.289176    1.611044
C                -0.457038   -1.640727    1.168787
H                -0.823079   -2.279641    1.978286
H                -0.870141   -2.023441    0.228514
C                 2.260082    2.778417   -2.673265
H                 2.642805    3.444274   -3.452677
H                 2.576907    3.182363   -1.704584
C                -1.902704    3.501271   -1.797105
H                -1.881327    3.426948   -2.888779
H                -2.932031    3.438430   -1.442431
H                -1.489579    4.481490   -1.517149
C                -2.739205    2.057604    0.719545
H                -3.612245    1.745067    0.129051
H                -2.800095    1.630843    1.720058
H                -2.768200    3.151054    0.787817
43
[Co(TIM)] (0) AF-doublet
C                 2.774364   -1.477280   -0.579895
C                 3.227950   -0.677808   -1.646578
N                 1.600071   -1.060518   -0.037455
N                 2.425618    0.384149   -1.921362
C                 4.471078   -0.949694   -2.452046
H                 5.235605   -0.174312   -2.294558
H                 4.917022   -1.914469   -2.203019
H                 4.245019   -0.953949   -3.526974
C                 3.504131   -2.678477   -0.038822
H                 2.951842   -3.610891   -0.228773
H                 4.498933   -2.784079   -0.475713
H                 3.624602   -2.601046    1.050266
Co                 0.885372    0.515913   -0.817571
N                 0.171427    2.103735   -1.592503
N                -0.669405    0.640981    0.278562
C                -1.006504    2.508631   -1.059742
C                -1.460614    1.707789    0.011515
C                 2.761346    1.277260   -3.024363
H                 3.846229    1.324643   -3.171893
H                 2.328303    0.897552   -3.966693
C                 0.732596    2.818870   -2.732732
H                 0.308415    2.427207   -3.674041
H                 0.474833    3.883235   -2.688169
C                 1.034852   -1.780607    1.097898
H                 1.453548   -1.390462    2.042464
H                 1.294618   -2.844389    1.052961
C                -1.001459   -0.248107    1.385637
H                -0.569791    0.137389    2.326053
H                -2.086443   -0.297737    1.532234
C                -0.485316   -1.666035    1.161333
H                -0.837647   -2.290601    1.992670
H                -0.918508   -2.067100    0.234195
C                 2.251808    2.697722   -2.798645
H                 2.605723    3.320856   -3.630382
H                 2.687969    3.096810   -1.872039
C                -1.749325    3.697375   -1.609964
H                -1.857441    3.613565   -2.699650
H                -2.749777    3.788832   -1.182943
H                -1.211623    4.637728   -1.417828
C                -2.694942    1.993459    0.825332
H                -3.470435    1.228956    0.668880
H                -2.460305    1.988666    1.898195
H                -3.128200    2.965916    0.584034
47
[Co(TIM)(NO3)] (I) AF-singlet
C                 2.634723   -1.487833   -0.459757
C                 3.077676   -0.721945   -1.608770
N                 1.524282   -1.033511    0.090914
N                 2.353160    0.356298   -1.844006
C                 4.221387   -1.140831   -2.487951
H                 5.068968   -0.447814   -2.392502
H                 4.569564   -2.146669   -2.248099
H                 3.906279   -1.128209   -3.538113
C                 3.372273   -2.692034    0.052918
H                 2.885798   -3.617355   -0.288482
H                 4.408858   -2.703126   -0.289683
H                 3.373417   -2.704697    1.147929
Co                 0.754861    0.486119   -0.790932
N                 0.095842    2.124541   -1.536737
N                -0.713850    0.747727    0.410953
C                -1.027135    2.571807   -0.990609
C                -1.457070    1.817363    0.162084
C                 2.633458    1.179779   -3.015667
H                 3.708273    1.192866   -3.225383
H                 2.131699    0.723724   -3.883423
C                 0.627896    2.751455   -2.742788
H                 0.166183    2.276268   -3.623366
H                 0.369004    3.814917   -2.770106
C                 0.907119   -1.763748    1.199108
H                 1.338025   -1.411917    2.149151
H                 1.125413   -2.833284    1.115200
C                -1.061777   -0.149962    1.511738
H                -0.591387    0.207391    2.441236
H                -2.144950   -0.150730    1.674024
C                -0.607238   -1.579434    1.233005
H                -1.000614   -2.220155    2.031435
H                -1.033339   -1.923760    0.283624
C                 2.144204    2.613766   -2.843755
H                 2.473429    3.185553   -3.719763
H                 2.614984    3.061462   -1.958442
C                -1.790748    3.742778   -1.543733
H                -1.909383    3.639419   -2.628915
H                -2.784621    3.822414   -1.099881
H                -1.255831    4.686461   -1.364484
C                -2.622672    2.215141    1.024696
H                -3.499956    1.583289    0.824102
H                -2.370192    2.093714    2.084240
H                -2.907612    3.256349    0.860837
N                 0.254564   -1.812138   -2.677953
O                -0.383597   -0.767952   -2.291027
O                 0.169130   -2.866844   -2.012575
O                 0.953424   -1.753939   -3.712680
45
[Co(TIM)(Br)2]+ (III) singlet
C                 2.753556   -1.469682   -0.526481
C                 3.200631   -0.662494   -1.689852
N                 1.625714   -1.092849   -0.027868
N                 2.464097    0.368221   -1.929193
C                 4.402623   -1.062555   -2.488266
H                 5.292370   -0.538512   -2.111878
H                 4.578543   -2.137309   -2.398810
H                 4.273010   -0.807968   -3.543145
C                 3.599776   -2.594322   -0.016683
H                 3.363796   -3.517586   -0.564079
H                 4.656775   -2.368355   -0.184261
H                 3.438393   -2.766403    1.049234
Co                 0.882643    0.516011   -0.818732
N                 0.139618    2.124947   -1.609502
N                -0.698786    0.663780    0.291768
C                -0.988091    2.501930   -1.110664
C                -1.435152    1.694671    0.052661
C                 2.767428    1.278649   -3.035045
H                 3.848110    1.311459   -3.196831
H                 2.295920    0.868330   -3.938286
C                 0.736752    2.807446   -2.759934
H                 0.315866    2.353001   -3.666866
H                 0.460336    3.864601   -2.743965
C                 1.028575   -1.775389    1.122526
H                 1.449346   -1.320899    2.029488
H                 1.305151   -2.832507    1.106560
C                -1.002281   -0.246803    1.397464
H                -0.531066    0.163486    2.300871
H                -2.083004   -0.279726    1.558972
C                -0.490452   -1.657503    1.135927
H                -0.858403   -2.293010    1.948534
H                -0.902873   -2.036326    0.195081
C                 2.255772    2.689413   -2.773484
H                 2.623700    3.324864   -3.586144
H                 2.668330    3.068212   -1.832688
C                -1.834270    3.626740   -1.620182
H                -1.673358    3.798705   -2.686188
H                -2.891247    3.401055   -1.452108
H                -1.597803    4.549990   -1.072973
C                -2.637052    2.094770    0.851188
H                -3.526881    1.570915    0.474728
H                -2.507458    1.839999    1.906023
H                -2.812826    3.169562    0.761908
Br                -0.336951   -0.789728   -2.479674
Br                 2.102277    1.821812    0.842195
45
[Co(TIM)(Br)2] (II) doublet
C                 2.764220   -1.468111   -0.525020
C                 3.205711   -0.666741   -1.692122
N                 1.637081   -1.087126   -0.023429
N                 2.461784    0.360128   -1.935115
C                 4.411700   -1.073816   -2.488480
H                 5.314579   -0.590393   -2.089180
H                 4.559253   -2.155839   -2.429541
H                 4.306184   -0.789546   -3.538580
C                 3.612877   -2.596081   -0.014265
H                 3.371477   -3.527731   -0.545284
H                 4.670769   -2.379632   -0.190786
H                 3.461443   -2.757938    1.055474
Co                 0.882726    0.516100   -0.818607
N                 0.128322    2.119280   -1.613836
N                -0.696337    0.672056    0.297891
C                -0.998857    2.500216   -1.112285
C                -1.440318    1.698866    0.054845
C                 2.757564    1.268507   -3.040989
H                 3.835662    1.307134   -3.225590
H                 2.268717    0.867606   -3.939786
C                 0.723217    2.802441   -2.760966
H                 0.313470    2.342438   -3.670790
H                 0.448963    3.861835   -2.758917
C                 1.042196   -1.770319    1.123684
H                 1.452008   -1.310392    2.033517
H                 1.316409   -2.829726    1.121556
C                -0.992051   -0.236272    1.403815
H                -0.503072    0.164628    2.302540
H                -2.070131   -0.274829    1.588537
C                -0.479834   -1.646660    1.121038
H                -0.867453   -2.304618    1.907446
H                -0.871113   -1.989473    0.155944
C                 2.245253    2.678863   -2.758240
H                 2.632881    3.336841   -3.544626
H                 2.636462    3.021698   -1.793126
C                -1.847618    3.628084   -1.623100
H                -1.696134    3.789986   -2.692823
H                -2.905496    3.411486   -1.446663
H                -1.606395    4.559753   -1.092036
C                -2.646353    2.105880    0.851162
H                -3.549206    1.622476    0.451780
H                -2.540890    1.821541    1.901249
H                -2.793911    3.187905    0.792280
Br                -0.501527   -0.961514   -2.762420
Br                 2.266926    1.993651    1.125188
41
[Co(DIM)]2+ (II) doublet
C                 2.746199   -1.455030   -0.529073
C                 3.197063   -0.642793   -1.698722
N                 1.585869   -1.126913   -0.061598
N                 2.486163    0.413632   -1.922425
C                 4.370826   -1.079170   -2.517924
H                 5.287439   -0.607449   -2.135913
H                 4.499259   -2.162997   -2.458507
H                 4.246377   -0.789792   -3.564294
C                 3.610826   -2.534572    0.041179
H                 3.234476   -3.519287   -0.270086
H                 4.643408   -2.434793   -0.298274
H                 3.585527   -2.499146    1.135033
Co                 0.851268    0.520921   -0.826084
N                 0.287152    2.319159   -1.439671
N                -0.882362    0.474590    0.129098
C                -1.171929    2.466244   -1.190504
H                -1.468251    3.519528   -1.235027
H                -1.700437    1.910653   -1.972416
C                -1.438592    1.853563    0.171622
H                -2.506284    1.832532    0.413854
H                -0.903228    2.404348    0.952166
C                 2.801091    1.284113   -3.064802
H                 3.886014    1.362974   -3.179376
H                 2.403633    0.797263   -3.965580
C                 0.691351    2.722355   -2.807761
H                 0.212657    2.035185   -3.513620
H                 0.318294    3.735857   -2.998728
C                 1.054611   -1.828577    1.115693
H                 1.578120   -1.431359    1.996175
H                 1.290796   -2.894608    1.044110
C                -0.907987   -0.209773    1.444429
H                -0.251785    0.346262    2.122570
H                -1.930572   -0.172797    1.838739
C                -0.450171   -1.656708    1.295438
H                -0.727892   -2.205238    2.201852
H                -0.985551   -2.123048    0.457002
C                 2.209501    2.684477   -2.940162
H                 2.494507    3.231886   -3.844992
H                 2.660818    3.209725   -2.087311
H                 0.759085    2.963033   -0.795385
H                -1.494776   -0.066312   -0.491537
44
[Co(TIM)(Br)]2+ (III) triplet
C                 2.801633   -1.392708   -0.471855
C                 3.251188   -0.602882   -1.651142
N                 1.618771   -1.088032   -0.043992
N                 2.442875    0.349856   -1.987403
C                 4.512399   -0.986518   -2.347401
H                 5.369859   -0.667831   -1.738352
H                 4.557479   -2.078903   -2.423113
H                 4.593208   -0.555452   -3.344549
C                 3.647816   -2.468881    0.118040
H                 3.311081   -3.441979   -0.268965
H                 4.696697   -2.333541   -0.151251
H                 3.544504   -2.483105    1.206690
Co                 0.789955    0.417884   -0.947082
N                 0.094802    2.092507   -1.648098
N                -0.705958    0.628594    0.277725
C                -0.976301    2.523899   -1.064751
C                -1.397664    1.709533    0.106748
C                 2.680552    1.229044   -3.135618
H                 3.749956    1.277053   -3.345585
H                 2.169256    0.784024   -3.998373
C                 0.650578    2.760341   -2.827399
H                 0.194276    2.296908   -3.711607
H                 0.374588    3.817210   -2.806623
C                 0.995002   -1.843967    1.050438
H                 1.394574   -1.456754    1.996565
H                 1.284332   -2.894346    0.957362
C                -1.045926   -0.339173    1.332949
H                -0.623185    0.029945    2.275730
H                -2.133293   -0.382029    1.430845
C                -0.522449   -1.735220    1.027300
H                -0.907931   -2.401508    1.805366
H                -0.910886   -2.081530    0.064139
C                 2.168256    2.643119   -2.887560
H                 2.506572    3.259786   -3.726247
H                 2.614986    3.050977   -1.973121
C                -1.765896    3.704816   -1.522848
H                -1.865994    3.690241   -2.612518
H                -2.756919    3.717146   -1.067076
H                -1.238122    4.627622   -1.243619
C                -2.540595    2.147054    0.956227
H                -3.482889    1.907559    0.442402
H                -2.531715    1.666956    1.935063
H                -2.503036    3.233979    1.083039
Br                -0.429500   -0.901497   -2.661736
44
[Co(TIM)(Br)]+ (II) quartet
C                 2.751159   -1.394042   -0.465445
C                 3.233523   -0.602686   -1.666885
N                 1.493641   -1.313613   -0.207718
N                 2.342627    0.136341   -2.226083
C                 4.669268   -0.762225   -2.065818
H                 5.317200   -0.427010   -1.246262
H                 4.882530   -1.826295   -2.226446
H                 4.924234   -0.211091   -2.971136
C                 3.752640   -2.181225    0.321090
H                 4.201791   -2.951510   -0.318705
H                 4.566585   -1.521127    0.645666
H                 3.304728   -2.655627    1.195353
Co                 0.432799    0.023842   -1.398933
N                -0.076928    1.993706   -1.862403
N                -0.919989    0.484604    0.121737
C                -0.944997    2.535980   -1.084503
C                -1.360978    1.692365    0.106647
C                 2.555332    1.014509   -3.370166
H                 3.607833    1.079883   -3.657742
H                 1.994150    0.579971   -4.207517
C                 0.501383    2.608971   -3.052253
H                 0.057361    2.101153   -3.918355
H                 0.268701    3.674869   -3.122694
C                 0.875692   -1.988265    0.940215
H                 1.290232   -1.566078    1.865310
H                 1.136893   -3.052599    0.920372
C                -1.190536   -0.443703    1.225436
H                -0.736109   -0.046763    2.143051
H                -2.272027   -0.501715    1.394730
C                -0.649295   -1.845825    0.932226
H                -1.040969   -2.514178    1.707536
H                -1.042054   -2.192900   -0.032165
C                 2.028915    2.435638   -3.101734
H                 2.385107    3.060315   -3.929114
H                 2.477753    2.829138   -2.181225
C                -1.576402    3.887656   -1.228214
H                -1.299752    4.388493   -2.156158
H                -2.667468    3.780940   -1.194760
H                -1.290529    4.520598   -0.378501
C                -2.223096    2.318611    1.158573
H                -3.195356    2.587905    0.725799
H                -2.380857    1.651756    2.007480
H                -1.760401    3.249178    1.509525
Br                -0.747395   -1.207749   -3.191068
44
[Co(TIM)(Br)] (I) singlet
C                 2.788311   -1.407685   -0.489730
C                 3.244901   -0.613309   -1.599185
N                 1.597339   -1.044790   -0.040025
N                 2.434574    0.391119   -1.891382
C                 4.494526   -0.921101   -2.380483
H                 5.253534   -0.137436   -2.247249
H                 4.932584   -1.874586   -2.080241
H                 4.270889   -0.974265   -3.453178
C                 3.586256   -2.528144    0.120921
H                 3.196336   -3.510788   -0.182044
H                 4.638053   -2.475804   -0.167955
H                 3.532941   -2.482868    1.214911
Co                 0.756489    0.378439   -0.984353
N                 0.174189    2.097063   -1.572782
N                -0.652587    0.641240    0.268594
C                -0.944563    2.536024   -1.018354
C                -1.388924    1.725819    0.084351
C                 2.709076    1.219783   -3.061394
H                 3.782002    1.250327   -3.275943
H                 2.204899    0.760718   -3.925144
C                 0.687182    2.757513   -2.769656
H                 0.221803    2.279824   -3.645108
H                 0.410264    3.816570   -2.779010
C                 0.978073   -1.833966    1.027713
H                 1.362707   -1.492356    2.000828
H                 1.250919   -2.890639    0.926388
C                -1.055238   -0.314934    1.302876
H                -0.671497    0.022461    2.277838
H                -2.147904   -0.351207    1.381908
C                -0.540000   -1.716435    1.004681
H                -0.946006   -2.397028    1.763092
H                -0.907873   -2.030929    0.020939
C                 2.202888    2.646929   -2.886960
H                 2.514931    3.225056   -3.765740
H                 2.675834    3.100867   -2.005793
C                -1.700899    3.735551   -1.524124
H                -1.862700    3.655822   -2.606181
H                -2.676646    3.828734   -1.043936
H                -1.142012    4.665590   -1.348735
C                -2.559764    2.078177    0.961967
H                -3.441847    1.467742    0.719708
H                -2.317909    1.892454    2.014894
H                -2.835990    3.129791    0.859858
Br                -0.432202   -0.875148   -2.748038
45
Fig.10 DIM D3-D4 TS AF-triplet
C                 2.944288   -1.393798   -0.431978
C                 3.359068   -0.673663   -1.603765
N                 1.652464   -1.249708   -0.087593
N                 2.374394   -0.056383   -2.277551
C                 4.796640   -0.576928   -2.050444
H                 5.114424    0.473611   -2.098214
H                 5.479923   -1.098718   -1.379666
H                 4.926493   -0.993220   -3.059242
C                 3.851179   -2.277696    0.382862
H                 3.482616   -3.313616    0.374610
H                 4.879974   -2.289246    0.020603
H                 3.858886   -1.959032    1.434825
Co                 0.638147   -0.024041   -1.296149
N                 0.402601    2.098164   -1.513684
N                -1.061109    0.242219   -0.004556
C                -1.003192    2.404957   -1.174450
H                -1.166704    3.486524   -1.071582
H                -1.632260    2.039004   -1.991521
C                -1.345841    1.690051    0.128905
H                -2.391817    1.872202    0.408067
H                -0.705902    2.079924    0.929100
C                 2.633921    0.815221   -3.417679
H                 3.673013    0.761516   -3.760060
H                 2.000882    0.483398   -4.253423
C                 0.811700    2.571753   -2.853385
H                 0.180299    2.057322   -3.587195
H                 0.618917    3.651402   -2.939640
C                 1.119030   -1.965832    1.063221
H                 1.547908   -1.558886    1.994072
H                 1.401652   -3.028514    1.031859
C                -0.953797   -0.449467    1.300120
H                -0.276525    0.138893    1.931070
H                -1.935810   -0.465176    1.794186
C                -0.408713   -1.873365    1.146982
H                -0.726908   -2.461842    2.016213
H                -0.858562   -2.339374    0.258697
C                 2.290877    2.288483   -3.129691
H                 2.582926    2.874275   -4.010560
H                 2.894512    2.647829   -2.283923
H                 1.000459    2.556682   -0.824134
H                -1.834921   -0.176959   -0.528833
O                -1.163694   -1.167376   -3.091762
N                -2.051096   -0.264197   -3.139997
O                -2.971569   -0.245636   -2.278733
O                -2.003433    0.617658   -4.032418
43
Fig.S10 cyclam MM1-MM2 TS triplet
C                 2.937122   -1.537458   -0.545071
C                 3.266476   -0.815114   -1.855706
N                 1.477684   -1.501758   -0.313288
N                 2.786037    0.575543   -1.769124
Co                 0.882653    0.487824   -0.829285
N                 0.264809    2.438692   -1.390655
N                -1.030353    0.395449    0.115952
C                -1.188519    2.493849   -1.151893
H                -1.570983    3.526348   -1.132932
H                -1.688208    1.961798   -1.971490
C                -1.494041    1.796773    0.179632
H                -2.566585    1.870405    0.414090
H                -0.932555    2.291767    0.980661
C                 2.792482    1.311406   -3.045049
H                 3.815014    1.374851   -3.454591
H                 2.185661    0.744153   -3.762267
C                 0.701323    2.848498   -2.735035
H                 0.198723    2.201774   -3.465421
H                 0.395907    3.887431   -2.946556
C                 1.080846   -1.860357    1.062386
H                 1.620058   -1.189664    1.740836
H                 1.389102   -2.892022    1.299103
C                -0.974233   -0.290857    1.419692
H                -0.320302    0.298709    2.072138
H                -1.972291   -0.322929    1.887051
C                -0.431546   -1.721969    1.291521
H                -0.669494   -2.248310    2.224318
H                -0.972151   -2.245122    0.488176
C                 2.226649    2.732354   -2.890745
H                 2.512279    3.300379   -3.784878
H                 2.712210    3.220022   -2.032783
H                 0.713128    3.066348   -0.715961
H                -1.684553   -0.121066   -0.474869
H                 3.391479    1.080688   -1.115090
H                 1.043428   -2.175259   -0.946684
H                 4.347900   -0.872887   -2.055597
H                 2.742229   -1.302429   -2.687666
H                 3.412555   -1.004961    0.286914
H                 3.330288   -2.564875   -0.565237
N                 2.586225    2.444225    0.849273
O                 1.992248    3.560492    0.783482
O                 1.977916    1.428138    1.303167
O                 3.777778    2.336245    0.435842
43
Fig.9 cyclam C2-C3 TS quartet
C                 2.935083   -1.552275   -0.545620
C                 3.254350   -0.844420   -1.862620
N                 1.472102   -1.502598   -0.308953
N                 2.760405    0.549665   -1.780975
Co                 0.876806    0.481889   -0.836528
N                 0.270552    2.460834   -1.380192
N                -1.005828    0.394068    0.098557
C                -1.192616    2.494713   -1.160665
H                -1.576926    3.522758   -1.148183
H                -1.667615    1.957193   -1.989914
C                -1.502354    1.792795    0.162716
H                -2.577270    1.820902    0.377905
H                -0.967441    2.291785    0.978207
C                 2.763153    1.290960   -3.062674
H                 3.784733    1.321509   -3.466078
H                 2.137656    0.732298   -3.768913
C                 0.710862    2.856746   -2.733943
H                 0.196038    2.206632   -3.451474
H                 0.407487    3.893259   -2.939095
C                 1.078019   -1.864474    1.071212
H                 1.619092   -1.194269    1.748015
H                 1.391864   -2.894673    1.290666
C                -0.963481   -0.293900    1.411479
H                -0.314894    0.298485    2.065608
H                -1.970910   -0.306210    1.848904
C                -0.432873   -1.727777    1.295580
H                -0.672177   -2.240295    2.234489
H                -0.974264   -2.257387    0.497808
C                 2.231488    2.722015   -2.898642
H                 2.516275    3.281076   -3.797338
H                 2.736485    3.202088   -2.047837
H                 0.701731    3.099295   -0.707271
H                -1.634608   -0.135340   -0.510468
H                 3.356313    1.062127   -1.121692
H                 1.027325   -2.165875   -0.945903
H                 4.332457   -0.872265   -2.064452
H                 2.732631   -1.335780   -2.691948
H                 3.417165   -1.020637    0.281960
H                 3.306034   -2.584667   -0.561341
N                 2.631482    2.526488    0.908537
O                 1.987602    3.590061    1.062418
O                 2.097710    1.413440    1.230534
O                 3.784751    2.536883    0.414483
47
Fig.12 TIM T3-T4 TS AF-singlet
Co                -0.167445    0.680580    0.237192
O                -1.027167    0.738060   -3.427040
O                 0.837368    1.353093   -2.467537
O                -0.683222    2.840978   -2.966625
N                -0.414847    2.583562    0.385345
N                -1.962584    0.757509   -0.431267
N                 0.047094   -1.218212    0.141536
N                -0.295455    1.645239   -2.953408
N                 1.618903    0.597805    0.922722
C                -1.547046    3.025454   -0.110521
C                -2.407234    1.974637   -0.646602
C                -2.736038   -0.392800   -0.896322
C                -2.375567   -1.663149   -0.134755
C                -0.950265   -2.151964   -0.374491
C                 2.414866    1.751847    1.334024
C                 2.010491    3.018729    0.584933
C                 0.597993    3.508959    0.896566
C                -1.953408    4.470458   -0.132869
C                -3.649459    2.256849   -1.437650
H                -3.806608   -0.191483   -0.779463
H                -2.539287   -0.534919   -1.967791
H                -2.535972   -1.508179    0.940592
H                -3.061176   -2.453852   -0.462190
H                -0.833385   -3.132323    0.099518
H                -0.796905   -2.291649   -1.456739
H                 2.290795    1.920819    2.415697
H                 3.478946    1.565988    1.153977
H                 2.708167    3.815323    0.870259
H                 2.107289    2.855868   -0.495699
H                 0.477752    3.601445    1.986334
H                 0.467096    4.502501    0.459090
H                -3.040362    4.570328   -0.180206
H                -1.600687    4.989849    0.762831
H                -1.524940    4.976123   -1.009951
H                -3.615069    1.685031   -2.372678
H                -4.550272    1.945293   -0.891265
H                -3.739455    3.316140   -1.682996
C                 1.258610   -1.656742    0.485811
C                 2.139155   -0.628615    0.967076
C                 1.650655   -3.102206    0.358321
H                 1.140843   -3.719949    1.111953
H                 1.357756   -3.488964   -0.625324
H                 2.726705   -3.243834    0.471820
C                 3.520744   -0.894828    1.497070
H                 4.289877   -0.557400    0.787246
H                 3.682264   -0.345077    2.431941
H                 3.681791   -1.955897    1.695380
42
[Co(DIM)(O)]+ quintet
Co                -0.021019    0.017627    0.066602
N                 0.299795   -2.065266   -0.188530
C                 1.439880   -2.422859   -0.657990
C                 2.388628   -1.281176   -0.958200
N                 1.990127   -0.101995   -0.622658
C                 2.843609    1.053577   -0.909127
C                 2.183186    2.386987   -0.569570
C                 0.915008    2.663822   -1.380572
N                -0.262034    2.015406   -0.763379
C                -1.470849    2.051959   -1.617972
C                -2.485811    1.047269   -1.088690
N                -1.825944   -0.274749   -1.034718
C                -2.685457   -1.347597   -0.489500
C                -2.039204   -2.721349   -0.658777
C                -0.783128   -2.964392    0.191242
H                -0.499400   -4.017446    0.125344
H                -1.018492   -2.737802    1.238283
H                -2.774945   -3.478999   -0.366446
H                -1.801189   -2.886017   -1.718296
H                -3.656726   -1.336472   -1.003433
H                -2.856073   -1.128025    0.570027
H                -1.571838   -0.534719   -1.991329
H                -3.376138    1.020369   -1.730006
H                -2.794598    1.305865   -0.069953
H                -1.169042    1.762164   -2.630942
H                -1.900675    3.060223   -1.660061
H                -0.472978    2.523348    0.097302
H                 1.022067    2.262097   -2.394883
H                 0.736837    3.744071   -1.465696
H                 1.955146    2.439599    0.503259
H                 2.917819    3.171101   -0.784798
H                 3.107961    1.043102   -1.975578
H                 3.781262    0.943949   -0.348350
C                 3.709484   -1.527373   -1.620673
H                 3.721996   -1.017695   -2.594306
H                 3.918554   -2.585438   -1.773451
H                 4.512584   -1.081716   -1.020091
C                 1.912538   -3.817751   -0.933471
H                 1.185507   -4.577398   -0.647431
H                 2.851973   -3.999002   -0.396823
H                 2.129498   -3.920156   -2.004521
O                -0.375099    0.278448    1.689616
45
Fig.S10 DIM MM2-MM3 TS quintet
Co                 0.491724    0.193137   -0.965871
O                 1.270657   -0.058889   -2.613386
O                -0.048666   -1.842712   -3.852407
O                -0.650171    0.218655   -4.279425
N                -0.006162    2.054613   -0.101742
N                -1.659339    0.331906   -1.172267
N                 0.007347   -1.650289    0.108051
N                 0.245504   -0.621821   -3.995904
N                 2.282947    0.007880    0.315455
C                -1.258614    2.358173   -0.046762
C                -2.210695    1.302574   -0.533578
C                -2.410079   -0.810814   -1.680211
C                -2.309119   -2.006172   -0.719127
C                -0.904207   -2.588696   -0.574002
C                 1.320259   -2.246457    0.429721
C                 2.162274   -1.202714    1.155229
C                 2.684276    1.218697    1.063746
C                 2.424999    2.486530    0.242325
C                 0.995872    3.016497    0.360771
C                -1.761190    3.669615    0.478735
C                -3.671417    1.461807   -0.214712
H                -3.463558   -0.568705   -1.854305
H                -1.960491   -1.085513   -2.638021
H                -2.691289   -1.712958    0.268802
H                -2.964511   -2.795460   -1.105624
H                -0.958350   -3.530930   -0.008026
H                -0.480193   -2.805508   -1.559479
H                 1.209576   -3.144945    1.052954
H                 1.794366   -2.536369   -0.515046
H                 1.649711   -0.913906    2.080455
H                 3.143787   -1.614920    1.423602
H                 2.092799    1.249231    1.986557
H                 3.742730    1.153589    1.351235
H                 3.093317    3.282180    0.591464
H                 2.668340    2.295098   -0.811708
H                 0.785067    3.270791    1.409154
H                 0.896596    3.945708   -0.216794
H                -1.537140    3.747996    1.551938
H                -1.232050    4.492312   -0.018142
H                -2.834468    3.794766    0.330469
H                -4.223869    0.528887   -0.335630
H                -3.786011    1.805754    0.819406
H                -4.120095    2.227167   -0.862278
H                -0.433648   -1.377496    0.989363
H                 2.993872   -0.168865   -0.395588
41
[Co(DIM)]+ (I) AF-triplet
C                 2.802917   -1.464273   -0.516048
C                 3.208832   -0.693464   -1.658879
N                 1.856528   -0.899393    0.253337
N                 2.527126    0.447561   -1.865025
C                 4.328149   -1.084882   -2.587390
H                 5.153096   -0.360293   -2.521762
H                 4.736088   -2.073671   -2.375857
H                 3.983928   -1.071975   -3.630434
C                 3.367469   -2.824389   -0.190828
H                 2.587165   -3.595888   -0.255924
H                 4.177524   -3.114707   -0.860298
H                 3.752772   -2.849571    0.837184
Co                 1.124840    0.790955   -0.495903
N                 0.265248    2.535584   -1.384499
N                -0.893111    0.441849    0.105362
C                -1.210211    2.424361   -1.269425
H                -1.695341    3.404177   -1.358069
H                -1.557536    1.792825   -2.095089
C                -1.563924    1.758375    0.058364
H                -2.652542    1.663535    0.166136
H                -1.183207    2.355368    0.895264
C                 2.878937    1.319589   -2.979803
H                 3.968893    1.429873   -3.068045
H                 2.533525    0.872186   -3.926085
C                 0.737788    2.759956   -2.772104
H                 0.305903    1.968565   -3.395707
H                 0.358437    3.722914   -3.140911
C                 1.267554   -1.587143    1.398768
H                 1.572902   -1.064306    2.318143
H                 1.615193   -2.621670    1.487743
C                -0.962873   -0.243550    1.413142
H                -0.476890    0.403995    2.153179
H                -2.013747   -0.367532    1.711822
C                -0.271473   -1.609920    1.362068
H                -0.606821   -2.187239    2.232658
H                -0.609656   -2.150364    0.466288
C                 2.268042    2.720518   -2.850867
H                 2.584899    3.295555   -3.729178
H                 2.685254    3.227812   -1.968843
H                 0.561651    3.339854   -0.828076
H                -1.340817   -0.163240   -0.585222
45
Fig.S11 DIM BM2-BM3 TS AF-triplet
C                 2.825830   -1.235685   -0.356316
C                 3.262982   -0.508671   -1.558566
N                 1.550454   -1.129464   -0.064283
N                 2.300755   -0.122388   -2.348212
C                 4.726556   -0.230443   -1.794757
H                 4.861901    0.746533   -2.268266
H                 5.284162   -0.236013   -0.854349
H                 5.170601   -0.988791   -2.455032
C                 3.781477   -2.053657    0.465381
H                 3.395150   -3.075098    0.579568
H                 4.773423   -2.110227    0.013137
H                 3.877221   -1.637706    1.478953
Co                 0.374578   -0.126262   -1.435210
N                 0.581655    2.071543   -1.503653
N                -1.070491    0.448724    0.140522
C                -0.740951    2.568194   -1.075737
H                -0.749506    3.663771   -0.979159
H                -1.464898    2.282960   -1.846760
C                -1.098572    1.924441    0.258447
H                -2.072296    2.286737    0.613693
H                -0.341516    2.210445    0.997996
C                 2.550359    0.700914   -3.521244
H                 3.539006    0.511332   -3.955971
H                 1.794082    0.440113   -4.271389
C                 1.002356    2.630767   -2.801359
H                 0.283717    2.290003   -3.554608
H                 0.956627    3.730395   -2.766476
C                 1.023457   -1.870050    1.080739
H                 1.543088   -1.538402    1.992462
H                 1.247327   -2.941061    0.968087
C                -0.911073   -0.231302    1.446011
H                -0.139812    0.309698    2.007166
H                -1.844913   -0.164697    2.021797
C                -0.483877   -1.690852    1.276641
H                -0.759155   -2.246657    2.181122
H                -1.032106   -2.135571    0.437506
C                 2.415040    2.196924   -3.190058
H                 2.711853    2.768754   -4.077776
H                 3.115901    2.451717   -2.382772
H                 1.267044    2.360079   -0.803284
H                -1.956363    0.143819   -0.263359
O                -0.854496    0.019675   -3.143344
N                -1.313774   -1.215341   -3.035274
O                -2.443845   -1.546687   -3.504100
O                -0.731201   -1.896206   -2.065260
40
[Co(cyclam)(O)]+ quintet
Co                -0.006029   -0.074664   -0.095761
N                 0.280636   -2.120206   -0.667615
N                 2.154477   -0.060815   -0.332318
C                 2.796933    1.029145   -1.099115
C                 2.206995    2.402637   -0.776716
C                 0.850469    2.662866   -1.432983
N                -0.261627    1.972520   -0.741791
C                -1.544828    2.096038   -1.477574
C                -2.541606    1.076543   -0.940787
N                -1.921791   -0.259340   -1.047322
C                -2.735868   -1.351873   -0.472862
C                -2.128064   -2.722423   -0.777440
C                -0.772224   -3.008018   -0.128608
H                -0.497527   -4.057544   -0.305954
H                -0.818092   -2.844036    0.953180
H                -2.833690   -3.487176   -0.433714
H                -2.033803   -2.838307   -1.867400
H                -3.755766   -1.307078   -0.880628
H                -2.792042   -1.185101    0.608069
H                -1.773913   -0.462768   -2.038944
H                -3.484562    1.127956   -1.500851
H                -2.752886    1.260731    0.118277
H                -1.340103    1.879865   -2.532331
H                -1.945872    3.114343   -1.406063
H                -0.381987    2.426285    0.165929
H                 0.869491    2.299346   -2.466700
H                 0.644328    3.741707   -1.461810
H                 2.136335    2.540996    0.311506
H                 2.906319    3.159465   -1.150708
H                 2.651973    0.810789   -2.163350
H                 3.877713    1.024612   -0.900997
O                -0.254320   -0.035557    1.570146
H                 0.252933   -2.182582   -1.688396
H                 2.431442    0.049578    0.645015
C                 1.647553   -2.463343   -0.225388
H                 1.653283   -2.457135    0.870091
H                 1.942473   -3.462658   -0.571699
C                 2.597561   -1.405840   -0.774527
H                 2.559845   -1.420450   -1.869775
H                 3.629999   -1.606072   -0.462739
43
Fig.S10 cyclam MM2-MM3 TS quintet
Co                 0.302611   -0.249599   -0.899131
O                 0.423693   -1.119443   -2.551700
O                 3.000457   -1.139945   -2.652283
O                 2.054699    0.727135   -3.285562
N                -0.030084   -1.937584    0.436399
N                 2.039900   -0.535476   -3.215163
N                 2.284976   -0.334264    0.118424
C                -2.719708   -1.281220   -1.102498
C                -2.440289   -2.339404   -0.033808
C                -1.026468   -2.916015   -0.036715
C                 1.308917   -2.536276    0.603749
C                 2.278610   -1.459104    1.074554
C                 2.833448    0.917680    0.685533
C                 2.399471    2.122152   -0.154282
C                 0.985567    2.622581    0.169832
H                -3.795544   -1.045162   -1.090401
H                -2.476238   -1.693518   -2.087707
H                -2.669085   -1.948258    0.966263
H                -3.139191   -3.165229   -0.212790
H                -0.998411   -3.814547    0.598964
H                -0.736199   -3.212367   -1.051319
H                 1.289854   -3.370406    1.319909
H                 1.617439   -2.925887   -0.373167
H                 1.933207   -1.072089    2.041201
H                 3.281581   -1.883534    1.220356
H                 2.455545    1.017475    1.711121
H                 3.929293    0.861939    0.747319
H                 3.094836    2.953992    0.010938
H                 2.462330    1.844546   -1.213018
H                 0.999476    3.224957    1.089582
H                 0.630629    3.264723   -0.643165
H                -0.338822   -1.579023    1.342831
H                 2.843017   -0.593919   -0.701674
N                -1.931881   -0.041804   -0.950797
H                -2.122182    0.535918   -1.769922
C                -1.395759    1.974657    0.297105
H                -1.529352    2.580128   -0.607039
H                -1.638958    2.597558    1.168513
C                -2.299698    0.751395    0.236524
H                -2.137031    0.133718    1.126133
H                -3.357434    1.052063    0.215863
H                 0.171582    1.099421    1.242979
N                 0.008479    1.518420    0.324581
44
[Co(TIM)(O)]+ quintet
Co                 0.130606    0.064388    0.252624
N                 0.304902   -2.025697   -0.107964
C                 1.382235   -2.420417   -0.686596
C                 2.337758   -1.313124   -1.078470
N                 1.997761   -0.126181   -0.718786
C                 2.836381    1.022554   -1.062259
C                 2.228555    2.331994   -0.567061
C                 0.934598    2.723350   -1.276177
N                -0.155339    1.791196   -0.964397
N                -1.902933   -0.066492   -0.328903
C                -2.696266   -1.184539    0.168321
C                -2.113047   -2.531807   -0.277332
C                -0.765918   -2.899022    0.358178
H                -0.558593   -3.954734    0.170602
H                -0.839127   -2.752842    1.443229
H                -2.828452   -3.304764    0.025571
H                -2.034040   -2.563300   -1.370728
H                -3.743307   -1.124089   -0.136906
H                -2.658116   -1.130907    1.263343
H                 1.093796    2.741410   -2.361942
H                 0.636363    3.733252   -0.970491
H                 2.053148    2.271162    0.514141
H                 2.959427    3.129438   -0.741310
H                 2.971985    1.054729   -2.152483
H                 3.831048    0.878275   -0.620325
C                 3.595505   -1.594496   -1.841160
H                 3.567094   -1.051169   -2.795436
H                 3.746203   -2.655244   -2.038697
H                 4.455349   -1.204910   -1.280210
C                 1.786131   -3.828080   -1.001028
H                 1.069047   -4.570140   -0.651705
H                 2.762171   -4.032121   -0.543122
H                 1.912616   -3.935958   -2.085679
O                 0.247047    0.316958    1.907531
C                -2.331412    0.845135   -1.126245
C                -1.315792    1.904435   -1.503478
C                -3.703181    0.970386   -1.715560
H                -3.621101    1.087345   -2.802282
H                -4.341558    0.114475   -1.498785
H                -4.181373    1.880163   -1.330185
C                -1.725307    2.973812   -2.467868
H                -2.660834    3.437064   -2.133795
H                -0.959895    3.743148   -2.577218
H                -1.923113    2.522100   -3.449117
47
Fig.S10 TIM MM2-MM3 TS quintet
Co                -1.777640    0.953165   -1.069819
O                -1.763274    1.427039   -2.852339
O                -4.091376    1.388919   -3.768213
O                -3.418416    3.314324   -2.954434
N                -2.262570    2.775361   -0.075782
N                -3.893543    0.829746   -0.709446
N                -1.740388   -1.111929   -0.498011
N                -3.167788    2.222508   -3.540834
N                -0.246995    0.803308    0.458689
C                -3.515078    3.057140   -0.033362
C                -4.437390    1.982127   -0.527255
C                -4.693586   -0.317916   -1.129557
C                -4.140876   -1.640775   -0.594335
C                -2.733163   -1.996736   -1.095714
C                 0.541810    1.962272    0.884524
C                 0.162075    3.215452    0.099183
C                -1.249134    3.728307    0.380358
C                -4.099438    4.344674    0.468506
C                -5.888286    2.285106   -0.785233
H                -5.734888   -0.214474   -0.803154
H                -4.688190   -0.337767   -2.225962
H                -4.143689   -1.639702    0.503207
H                -4.820776   -2.434501   -0.926109
H                -2.522261   -3.052356   -0.901074
H                -2.691745   -1.837756   -2.179450
H                 0.385902    2.129713    1.958875
H                 1.608931    1.749033    0.741466
H                 0.869877    4.009000    0.365406
H                 0.271496    3.019314   -0.975500
H                -1.373876    3.903531    1.458164
H                -1.396375    4.691773   -0.123881
H                -4.995769    4.149859    1.067651
H                -3.381149    4.908962    1.066725
H                -4.405636    4.961665   -0.387821
H                -6.159153    1.902471   -1.775080
H                -6.528436    1.787660   -0.044397
H                -6.089547    3.357112   -0.754599
C                -0.989448   -1.443632    0.489927
C                -0.075616   -0.353089    0.991936
C                -0.950325   -2.769401    1.193536
H                -0.932475   -2.606994    2.277116
H                -1.805252   -3.400247    0.947233
H                -0.026133   -3.302181    0.932082
C                 0.912670   -0.675318    2.072913
H                 1.359107   -1.660447    1.902954
H                 1.703262    0.075449    2.134705
H                 0.393782   -0.714907    3.041027
45
Fig.S11 DIM BM3 AF-triplet
Co                -0.011354    0.022913    0.357055
N                 1.839924   -0.374671   -0.657871
C                 3.004702    0.507988   -0.607041
C                 2.711497    1.836405    0.089976
C                 1.591199    2.632802   -0.581011
N                 0.251273    2.161372   -0.161395
C                -0.823356    2.619541   -1.069267
C                -2.074052    1.778499   -0.859850
N                -1.721416    0.361238   -1.052311
C                -2.874622   -0.536249   -0.867868
C                -2.533354   -1.985122   -1.209044
C                -1.506751   -2.624523   -0.262408
N                -0.208712   -1.968194   -0.387136
C                 0.695516   -2.364899   -1.211577
C                 1.936557   -1.518682   -1.241125
C                 3.190841   -2.005068   -1.906516
H                 3.454367   -1.336442   -2.737537
H                 3.094979   -3.023597   -2.285086
H                 4.022691   -1.966691   -1.191066
C                 0.611798   -3.547733   -2.133297
H                -0.406497   -3.927861   -2.228018
H                 1.262360   -4.354986   -1.770863
H                 0.976256   -3.262378   -3.127048
H                -1.439203   -3.700198   -0.454317
H                -1.838811   -2.481780    0.771366
H                -3.454931   -2.576281   -1.154634
H                -2.158733   -2.047086   -2.240186
H                -3.716572   -0.204615   -1.495491
H                -3.187191   -0.460264    0.179550
H                -1.383537    0.245226   -2.009273
H                -2.865235    2.098479   -1.553783
H                -2.445302    1.890117    0.164383
H                -0.469675    2.476054   -2.097101
H                -1.044244    3.686517   -0.932408
H                 0.065427    2.551589    0.764281
H                 1.660311    2.510344   -1.668563
H                 1.694818    3.704900   -0.363628
H                 2.460422    1.665352    1.142996
H                 3.633792    2.428721    0.060206
H                 3.348752    0.702395   -1.633378
H                 3.826080   -0.011229   -0.093155
O                 0.884852    0.025835    2.242647
N                -0.311614    0.270667    2.870161
O                -1.315686    0.290173    1.934186
O                -0.333649    1.164227    3.794486
45
Fig.S11 DIM BM4 quintet
Co                -1.106309    0.302046    0.744018
N                -1.544566   -1.734682    0.100633
C                -0.835995   -2.198761   -0.865720
C                 0.325350   -1.338608   -1.291964
N                 0.335214   -0.146729   -0.809115
C                 1.387960    0.803958   -1.173196
C                 1.591538    1.854574   -0.079303
C                 0.493081    2.915958    0.048489
N                -0.890884    2.373120    0.076790
C                -1.597385    2.564772   -1.207093
C                -2.953198    1.884189   -1.148026
N                -2.750983    0.446762   -0.916631
C                -4.026788   -0.265845   -0.708024
C                -3.864619   -1.784485   -0.643683
C                -2.865814   -2.269671    0.422495
H                -2.867721   -3.364335    0.468890
H                -3.148017   -1.881630    1.404515
H                -4.845790   -2.222926   -0.427114
H                -3.541395   -2.162950   -1.621978
H                -4.729330   -0.023239   -1.520822
H                -4.452574    0.107963    0.226124
H                -2.285061    0.052458   -1.734903
H                -3.518786    2.073203   -2.072097
H                -3.533157    2.277930   -0.305442
H                -0.990380    2.115762   -2.000771
H                -1.710642    3.634041   -1.432234
H                -1.420256    2.845540    0.811345
H                 0.576180    3.632171   -0.780176
H                 0.655549    3.471392    0.977749
H                 1.712571    1.334595    0.876085
H                 2.530930    2.380299   -0.290353
H                 1.101570    1.280023   -2.121840
H                 2.336235    0.282300   -1.346750
C                 1.348823   -1.850593   -2.267286
H                 1.410774   -1.177180   -3.130844
H                 1.126616   -2.858837   -2.616419
H                 2.337228   -1.856166   -1.788923
C                -1.108500   -3.454013   -1.643325
H                -2.025297   -3.950704   -1.325916
H                -0.268049   -4.149336   -1.522037
H                -1.180880   -3.219605   -2.712615
O                -0.161600    0.104060    2.148370
N                -3.149508    1.738204    2.670667
O                -2.934337    0.732927    1.912247
O                -2.273732    2.627914    2.682494
45
Fig.S11 DIM BM3-BM4 TS quintet
Co                 0.056226    0.046690    0.428151
N                 1.878803   -0.354538   -0.687588
C                 3.048551    0.521071   -0.680716
C                 2.772371    1.867344   -0.013004
C                 1.627395    2.639670   -0.671324
N                 0.301961    2.189835   -0.189720
C                -0.800552    2.638621   -1.064215
C                -2.037701    1.792931   -0.805417
N                -1.674271    0.376070   -0.982844
C                -2.836136   -0.519507   -0.842170
C                -2.492761   -1.970630   -1.170842
C                -1.477440   -2.605131   -0.208573
N                -0.176363   -1.955998   -0.340596
C                 0.708074   -2.347719   -1.187658
C                 1.956481   -1.509846   -1.247432
C                 3.197342   -2.022236   -1.920689
H                 3.453633   -1.375707   -2.771166
H                 3.089119   -3.048772   -2.273386
H                 4.039817   -1.973212   -1.218456
C                 0.597771   -3.524672   -2.114701
H                -0.426851   -3.889210   -2.201223
H                 1.239042   -4.342998   -1.760350
H                 0.958508   -3.241119   -3.110211
H                -1.413951   -3.683592   -0.386737
H                -1.812496   -2.446093    0.821212
H                -3.416876   -2.558740   -1.125271
H                -2.104990   -2.039903   -2.196624
H                -3.650213   -0.183663   -1.503534
H                -3.190972   -0.442304    0.190273
H                -1.308834    0.261929   -1.930233
H                -2.849083    2.092413   -1.485547
H                -2.386416    1.918759    0.225631
H                -0.483742    2.485854   -2.102941
H                -1.022133    3.706381   -0.932282
H                 0.157442    2.600547    0.733548
H                 1.658698    2.477692   -1.755648
H                 1.741517    3.719328   -0.498858
H                 2.553505    1.721741    1.050819
H                 3.690532    2.462360   -0.086876
H                 3.372949    0.687964   -1.718368
H                 3.878397    0.011666   -0.170358
O                 0.921781    0.243235    2.116092
N                -0.734577    0.050075    2.974664
O                -1.579708    0.083257    1.994136
O                -0.929925    0.792960    3.949071
43
Fig.S11 cyclam BM3 AF-triplet
N                -0.136105    1.672488    0.055305
C                 0.839532    2.665495   -0.431375
C                 0.525002    4.083341    0.049537
C                -0.618759    4.746760   -0.719702
N                -1.945589    4.253671   -0.303849
C                -3.020675    4.712002   -1.210360
C                -4.306036    3.943523   -0.925791
N                -4.004189    2.508376   -1.026758
C                -5.135748    1.623088   -0.694696
C                -4.844124    0.175500   -1.097596
C                -3.658748   -0.486669   -0.390665
N                -2.396080    0.210214   -0.699920
H                -3.600919   -1.542121   -0.699344
H                -3.792632   -0.458729    0.696913
H                -5.740313   -0.422779   -0.896552
H                -4.669876    0.140424   -2.183690
H                -6.051244    1.960236   -1.205515
H                -5.304647    1.696316    0.385750
H                -3.716271    2.311970   -1.986728
H                -5.094669    4.248560   -1.629295
H                -4.656860    4.139144    0.092444
H                -2.697893    4.498644   -2.236727
H                -3.188583    5.794794   -1.126826
H                -2.138372    4.648267    0.618541
H                -0.504238    4.529221   -1.788684
H                -0.571306    5.839719   -0.600834
H                 0.307059    4.080101    1.127177
H                 1.424547    4.694429   -0.093578
H                 0.813868    2.646703   -1.527838
H                 1.855777    2.377061   -0.122790
O                -2.118903    1.164473    2.168407
N                -2.964282    2.029343    2.812550
O                -3.416550    2.964547    1.919427
O                -3.807381    1.536328    3.652125
C                 0.018562    0.361135   -0.609438
H                 0.061041    0.543899   -1.690241
H                 0.952233   -0.137925   -0.314300
C                -1.184818   -0.523413   -0.303868
H                -1.253837   -0.726303    0.769532
H                -1.094945   -1.483101   -0.833696
Co                -2.305615    2.149812    0.334671
H                 0.043961    1.532396    1.050828
H                -2.355914    0.364495   -1.708616
43
Fig.S11 cyclam BM4 AF-triplet
Co                -0.715896   -0.381664    0.005581
N                -1.047267   -2.228493   -1.193430
N                 1.376210   -0.932120   -0.662991
C                 2.326500    0.059510   -1.194082
C                 2.150341    1.429534   -0.537136
C                 0.959850    2.212681   -1.092494
N                -0.342871    1.731646   -0.587473
C                -1.466831    2.294870   -1.365558
C                -2.766949    1.585530   -1.008456
N                -2.533565    0.138844   -1.141363
C                -3.679811   -0.706288   -0.752276
C                -3.520646   -2.132416   -1.285589
C                -2.294202   -2.897782   -0.782408
H                -2.327745   -3.926570   -1.173833
H                -2.294870   -2.952078    0.312261
H                -4.417260   -2.702036   -1.015536
H                -3.481908   -2.092504   -2.384823
H                -4.617192   -0.282540   -1.144304
H                -3.740074   -0.703607    0.341419
H                -2.324616   -0.046950   -2.123973
H                -3.577683    1.928412   -1.667589
H                -3.051571    1.786986    0.026595
H                -1.248325    2.122254   -2.426720
H                -1.561781    3.379242   -1.213778
H                -0.423012    2.061573    0.378829
H                 0.952252    2.114568   -2.184940
H                 1.071297    3.282908   -0.862681
H                 2.060786    1.318173    0.552451
H                 3.055866    2.018291   -0.728458
H                 2.148196    0.150966   -2.272706
H                 3.359145   -0.297989   -1.061574
O                -0.335875   -1.408997    1.564430
N                -1.622205    1.523480    2.586788
O                -2.118087    0.641170    1.826528
O                -0.403329    1.785288    2.407157
C                 0.167306   -3.036891   -1.020697
H                 0.243439   -3.303907    0.039585
H                 0.132309   -3.964437   -1.611254
C                 1.358148   -2.184303   -1.443181
H                 1.246094   -1.913821   -2.500591
H                 2.296386   -2.747021   -1.335606
H                -1.124744   -1.988092   -2.183005
H                 1.685120   -1.166653    0.281435
45
[Co(DIM)(NO3)]+ quartet
C                 2.776702   -1.313178   -0.433168
C                 3.206576   -0.528139   -1.647261
N                 1.511840   -1.311294   -0.185216
N                 2.236050   -0.084950   -2.361780
C                 4.674224   -0.332408   -1.887643
H                 5.143035    0.045398   -0.970765
H                 5.149489   -1.294529   -2.118883
H                 4.873645    0.369278   -2.698303
C                 3.769724   -2.043969    0.417608
H                 3.478106   -3.099630    0.493329
H                 4.785585   -1.980074    0.027647
H                 3.749282   -1.634753    1.437087
Co                 0.298314   -0.140174   -1.422175
N                 0.485864    2.008703   -1.471404
N                -1.087721    0.327906    0.166878
C                -0.772624    2.526496   -0.888679
H                -0.709070    3.607729   -0.709651
H                -1.572549    2.338038   -1.610565
C                -1.042188    1.789432    0.417647
H                -1.970957    2.146108    0.879929
H                -0.217325    1.977117    1.114160
C                 2.400241    0.714920   -3.567638
H                 3.377896    0.566245   -4.036340
H                 1.628189    0.379523   -4.269036
C                 0.779557    2.571095   -2.806287
H                 0.027962    2.177361   -3.500400
H                 0.677473    3.665468   -2.777472
C                 0.984786   -2.055517    0.960625
H                 1.474464   -1.695905    1.876311
H                 1.255481   -3.113987    0.849055
C                -0.993340   -0.488716    1.402111
H                -0.267985   -0.004967    2.066038
H                -1.962686   -0.494444    1.916098
C                -0.531519   -1.918025    1.101497
H                -0.840312   -2.568629    1.927660
H                -1.029611   -2.285399    0.193465
C                 2.187688    2.208151   -3.273491
H                 2.391679    2.758050   -4.199212
H                 2.920032    2.537429   -2.523616
H                 1.251455    2.267831   -0.845239
H                -1.980589    0.117953   -0.283615
O                -0.358998   -1.012558   -3.187021
N                -1.531198   -0.616910   -3.570911
O                -2.118359    0.260600   -2.900903
O                -2.021023   -1.117495   -4.591584
43
Fig.S11 cyclam BM2-BM3 TS triplet
N                -0.097896    1.653362    0.029568
C                 0.845792    2.656966   -0.503254
C                 0.553106    4.069454    0.011560
C                -0.596389    4.769460   -0.717316
N                -1.922281    4.263137   -0.308328
C                -3.016549    4.728839   -1.190905
C                -4.289903    3.946101   -0.885433
N                -3.990000    2.508866   -1.023822
C                -5.090153    1.614388   -0.606113
C                -4.818852    0.169051   -1.031614
C                -3.622348   -0.506258   -0.355756
N                -2.358030    0.165207   -0.712728
H                -3.590107   -1.566184   -0.651410
H                -3.726616   -0.455915    0.733215
H                -5.713409   -0.423577   -0.807698
H                -4.677746    0.140400   -2.122708
H                -6.040866    1.950159   -1.047289
H                -5.175355    1.681494    0.485118
H                -3.774346    2.318851   -2.004015
H                -5.103234    4.260486   -1.554263
H                -4.602755    4.116717    0.150091
H                -2.709626    4.534220   -2.225364
H                -3.189733    5.808013   -1.083288
H                -2.115171    4.622301    0.630370
H                -0.496538    4.596044   -1.795367
H                -0.544349    5.855065   -0.550502
H                 0.356630    4.043697    1.092984
H                 1.455866    4.674381   -0.135401
H                 0.758314    2.643704   -1.596372
H                 1.876656    2.368407   -0.251043
O                -2.274863    1.392355    2.007225
N                -3.275005    2.040073    2.739159
O                -3.475466    3.299591    2.368643
O                -4.313486    1.295589    3.003959
C                 0.057006    0.329982   -0.616356
H                 0.091668    0.496326   -1.699816
H                 0.993735   -0.158548   -0.316568
C                -1.144466   -0.549523   -0.286079
H                -1.216910   -0.712512    0.794406
H                -1.048404   -1.527374   -0.779693
Co                -2.217489    2.153417    0.192447
H                 0.112032    1.536351    1.022801
H                -2.327011    0.262878   -1.729116
43
Fig.S11 cyclam BM3-BM4 TS triplet
Co                 1.807395    1.019242    0.216394
N                 1.570696   -0.934605   -0.764628
N                 3.767045    0.559620   -0.634739
C                 4.090055    1.380399   -1.825131
C                 4.513729    2.810235   -1.462175
C                 3.781699    3.435064   -0.266957
N                 2.342042    3.132592   -0.246200
C                 1.578565    3.615931   -1.409801
C                 0.219054    2.935512   -1.387016
N                 0.426852    1.472281   -1.358870
C                -0.862705    0.747799   -1.224266
C                -0.751160   -0.761583   -1.452582
C                 0.232734   -1.496875   -0.537985
H                 0.213956   -2.573121   -0.765488
H                -0.027788   -1.361525    0.517749
H                -1.751012   -1.190913   -1.323032
H                -0.452252   -0.946433   -2.495115
H                -1.583315    1.160481   -1.944458
H                -1.231021    0.954210   -0.216318
H                 0.864365    1.203677   -2.243637
H                -0.384724    3.229616   -2.255286
H                -0.325486    3.205035   -0.475767
H                 2.114033    3.331191   -2.320216
H                 1.469360    4.708870   -1.403511
H                 1.940185    3.557898    0.589561
H                 3.956845    4.520741   -0.270782
H                 4.187751    3.035410    0.667917
H                 5.583158    2.822149   -1.220645
H                 4.380990    3.430519   -2.355621
H                 3.195990    1.384473   -2.458144
H                 4.897928    0.913268   -2.403393
O                 2.617858    0.658125    1.803545
N                 1.307275    0.827925    2.702301
O                 0.488835    1.388396    1.407743
O                 1.488623    1.775393    3.500804
C                 2.745393   -1.688563   -0.321962
H                 2.748978   -1.721767    0.770624
H                 2.756086   -2.715898   -0.713646
C                 3.938852   -0.905289   -0.871538
H                 3.980253   -1.067682   -1.954346
H                 4.881634   -1.254745   -0.439713
H                 1.675393   -0.782206   -1.769359
H                 4.380662    0.827913    0.133312
47
Fig.S11 TIM BM3 AF-triplet
Co                -5.640005    0.053290   -0.013462
N                -3.827376   -0.340478   -1.149226
C                -2.692739    0.579623   -1.171786
C                -2.980303    1.847598   -0.369833
C                -4.109816    2.691933   -0.951365
N                -5.403957    2.008609   -0.875344
N                -7.538214    0.491182   -1.067641
C                -8.649002   -0.448622   -0.961661
C                -8.273786   -1.843278   -1.474118
C                -7.176369   -2.551638   -0.667112
N                -5.889241   -1.898333   -0.867544
C                -4.979154   -2.337801   -1.661550
C                -3.748880   -1.473612   -1.750737
C                -2.527160   -1.924087   -2.498267
H                -2.327139   -1.232580   -3.328158
H                -2.622813   -2.935920   -2.893189
H                -1.655207   -1.882538   -1.832394
C                -5.033852   -3.581646   -2.500576
H                -6.020898   -4.044937   -2.504560
H                -4.297427   -4.310135   -2.136377
H                -4.756489   -3.333909   -3.532235
H                -7.152449   -3.614112   -0.926725
H                -7.411855   -2.467274    0.399808
H                -9.177717   -2.461210   -1.417402
H                -7.973471   -1.789911   -2.528309
H                -9.535722   -0.109385   -1.505868
H                -8.910077   -0.523029    0.102079
H                -3.883596    2.935769   -1.998850
H                -4.183030    3.646361   -0.412156
H                -3.214344    1.580080    0.666601
H                -2.070550    2.459195   -0.363979
H                -2.459554    0.836207   -2.215997
H                -1.804966    0.075309   -0.765493
O                -4.599924   -0.177806    1.774105
N                -5.749713   -0.176253    2.518459
O                -6.819295    0.012193    1.683987
O                -5.744229    0.417553    3.654438
C                -6.416690    2.511996   -1.493228
C                -7.686810    1.712712   -1.438885
C                -6.353405    3.802144   -2.258557
H                -7.313777    4.078738   -2.694448
H                -6.007123    4.611046   -1.602058
H                -5.614355    3.709064   -3.065996
C                -8.972290    2.403306   -1.804972
H                -8.988562    3.404861   -1.360344
H                -9.036830    2.531152   -2.893809
H                -9.850972    1.856078   -1.461215
47
Fig.S11 TIM BM4 quintet
Co                -1.458409   -1.477345   -0.062448
N                -2.124130   -3.381850   -0.809139
C                -1.327139   -3.979811   -1.624891
C                -0.013656   -3.291182   -1.895650
N                 0.095257   -2.110663   -1.405857
C                 1.279791   -1.289001   -1.641751
C                 1.157219    0.063841   -0.939936
C                 0.020883    0.932683   -1.476840
N                -1.302022    0.311184   -1.295376
N                -3.552319   -1.177556   -1.998517
C                -4.755784   -1.975442   -1.793911
C                -4.431955   -3.468382   -1.739695
C                -3.489990   -3.870200   -0.587652
H                -3.493772   -4.959372   -0.474063
H                -3.845840   -3.430783    0.345479
H                -5.372286   -4.015749   -1.601434
H                -3.996087   -3.793186   -2.692335
H                -5.463400   -1.786507   -2.614168
H                -5.256046   -1.675506   -0.863872
H                 0.186139    1.126312   -2.545026
H                 0.024743    1.905860   -0.967972
H                 1.026716   -0.097359    0.135335
H                 2.094272    0.612628   -1.087733
H                 1.405389   -1.150420   -2.725417
H                 2.171341   -1.820342   -1.281897
C                 1.052646   -3.931479   -2.734711
H                 1.127949   -3.400078   -3.693787
H                 0.858300   -4.986468   -2.930581
H                 2.023112   -3.830188   -2.233843
C                -1.605379   -5.253599   -2.367195
H                -2.622535   -5.616239   -2.224547
H                -0.899334   -6.027491   -2.038301
H                -1.429950   -5.095533   -3.438512
O                -0.620801   -1.588006    1.404850
N                -3.688663   -0.089840    1.532594
O                -3.381708   -1.141570    0.865328
O                -2.837856    0.814314    1.559245
C                -2.307978    0.816832   -1.917719
C                -3.610175    0.088351   -1.815285
C                -2.239272    2.062020   -2.755049
H                -3.228152    2.357163   -3.113436
H                -1.793990    2.886038   -2.183419
H                -1.589365    1.880064   -3.621997
C                -4.852132    0.871274   -1.487439
H                -5.624088    0.702804   -2.249292
H                -5.253713    0.510601   -0.531326
H                -4.651876    1.942399   -1.404428
47
Fig.S11 TIM BM2-BM3 TS triplet
Co                -0.993649    0.862533   -0.070263
N                 0.839891    0.429950   -1.115991
C                 1.972284    1.353037   -1.161100
C                 1.691798    2.648397   -0.401724
C                 0.550805    3.473195   -0.989570
N                -0.743663    2.798361   -0.872417
N                -2.882398    1.307859   -1.011404
C                -3.992121    0.363496   -0.926374
C                -3.616459   -1.021060   -1.467890
C                -2.527518   -1.756533   -0.672996
N                -1.233818   -1.112836   -0.856311
C                -0.308902   -1.570860   -1.623894
C                 0.922258   -0.710951   -1.706093
C                 2.147478   -1.165997   -2.445420
H                 2.338776   -0.492659   -3.292363
H                 2.060542   -2.187439   -2.816866
H                 3.021200   -1.100912   -1.784068
C                -0.350145   -2.828292   -2.444433
H                -1.335060   -3.295765   -2.452138
H                 0.384509   -3.549070   -2.061968
H                -0.063447   -2.596033   -3.477209
H                -2.516309   -2.813432   -0.955159
H                -2.764451   -1.691397    0.394381
H                -4.522824   -1.637535   -1.431934
H                -3.309812   -0.943304   -2.518881
H                -4.875519    0.710264   -1.471499
H                -4.268152    0.261505    0.131084
H                 0.762680    3.680296   -2.048808
H                 0.498415    4.447555   -0.484097
H                 1.483342    2.425351    0.649318
H                 2.601473    3.259489   -0.439753
H                 2.206463    1.578007   -2.212377
H                 2.860513    0.861716   -0.739981
O                 0.031306    0.921292    1.788800
N                -1.073080    0.640747    2.475957
O                -2.117839    0.473984    1.670409
O                -1.218131    1.024902    3.678650
C                -1.779181    3.327270   -1.458043
C                -3.031078    2.536379   -1.402953
C                -1.717708    4.641264   -2.183863
H                -2.684251    4.940180   -2.591387
H                -1.351592    5.430567   -1.513358
H                -0.998447    4.571522   -3.011797
C                -4.327177    3.208294   -1.776263
H                -4.352285    4.221720   -1.360748
H                -4.413928    3.302397   -2.867317
H                -5.197433    2.665589   -1.403800
47
Fig.S11 TIM BM3-BM4 TS AF-quintet
Co                 4.333305    1.170699    0.000556
N                 6.205398    0.822929   -1.082210
C                 7.333554    1.748649   -0.969453
C                 6.951779    2.994888   -0.171008
C                 5.872109    3.835792   -0.848047
N                 4.597613    3.122004   -0.904558
N                 2.477410    1.599196   -1.113065
C                 1.382727    0.639076   -1.042756
C                 1.784392   -0.731419   -1.601003
C                 2.865125   -1.458958   -0.790330
N                 4.147594   -0.773021   -0.900261
C                 5.075325   -1.151692   -1.704473
C                 6.314671   -0.296031   -1.699138
C                 7.544768   -0.794568   -2.400419
H                 7.449503   -0.615742   -3.480623
H                 7.657160   -1.874369   -2.256842
H                 8.443384   -0.285662   -2.044140
C                 5.034512   -2.338282   -2.625665
H                 4.012231   -2.648423   -2.850499
H                 5.568443   -3.183633   -2.170353
H                 5.545653   -2.097693   -3.563431
H                 2.927376   -2.504794   -1.106369
H                 2.583171   -1.441816    0.268755
H                 0.885892   -1.359593   -1.592220
H                 2.112387   -0.632615   -2.643502
H                 0.484898    0.976462   -1.568179
H                 1.129925    0.521915    0.019778
H                 6.192391    4.105743   -1.864818
H                 5.727294    4.778303   -0.301378
H                 6.620696    2.701064    0.832720
H                 7.849387    3.614429   -0.059990
H                 7.668902    2.037424   -1.975178
H                 8.174877    1.239396   -0.481822
O                 5.720164    0.473618    1.769348
N                 4.999789    1.121816    2.619656
O                 3.553520    1.775811    1.610270
O                 5.547684    1.979104    3.332853
C                 3.605974    3.623775   -1.550142
C                 2.349275    2.794327   -1.569705
C                 3.677422    4.951108   -2.251263
H                 3.916438    5.738794   -1.524061
H                 4.497072    4.934333   -2.981839
H                 2.752647    5.211161   -2.766532
C                 1.099301    3.444043   -2.097037
H                 0.975285    4.425509   -1.623991
H                 1.195162    3.617566   -3.176727
H                 0.201274    2.854065   -1.913332
46
Fig.S12 DIM HM3 AF-triplet
Co                -0.107236    0.270494    0.684737
N                 0.228879   -1.832644    0.731038
C                 1.339809   -2.227538    0.219904
C                 2.316818   -1.122395   -0.117007
N                 1.890537    0.079234    0.055273
C                 2.731602    1.252785   -0.211022
C                 2.073854    2.561253    0.237211
C                 0.798924    2.932914   -0.529946
N                -0.401049    2.265269    0.034131
C                -1.571700    2.269128   -0.880675
C                -2.570459    1.201336   -0.443569
N                -1.889031   -0.115966   -0.425575
C                -2.743360   -1.196086    0.111389
C                -2.041447   -2.552550    0.079509
C                -0.881778   -2.708249    1.078906
H                -0.589730   -3.760363    1.133211
H                -1.229480   -2.397558    2.070652
H                -2.784090   -3.319757    0.326917
H                -1.678375   -2.761539   -0.935944
H                -3.676238   -1.250969   -0.467337
H                -2.998358   -0.926218    1.141915
H                -1.642195   -0.356397   -1.388068
H                -3.437926    1.190103   -1.116073
H                -2.918763    1.402602    0.574850
H                -1.206492    2.031030   -1.886006
H                -2.050677    3.255244   -0.912405
H                -0.671768    2.754068    0.892113
H                 0.892257    2.615743   -1.575084
H                 0.651118    4.020432   -0.523906
H                 1.857385    2.524035    1.312854
H                 2.814268    3.354440    0.081726
H                 2.939701    1.297887   -1.288121
H                 3.692457    1.134911    0.303270
C                 3.674231   -1.500323   -0.623337
H                 4.272935   -0.628394   -0.889871
H                 3.569781   -2.146958   -1.502990
H                 4.203358   -2.084837    0.140460
C                 1.759780   -3.634609   -0.086684
H                 1.024160   -4.376535    0.224344
H                 2.715641   -3.849942    0.405552
H                 1.926875   -3.733650   -1.166995
N                -0.870661    1.364944    3.200439
O                 0.499444    1.860106    3.429705
O                -1.632717    2.298463    2.829264
O                -0.860478    0.187180    2.584554
H                 0.996214    1.040710    3.624298
46
Fig.S12 DIM HM4 singlet
Co                -1.249607    0.283406    0.290579
N                -1.618904   -1.621734    0.043424
C                -0.812203   -2.221248   -0.764917
C                 0.289762   -1.356617   -1.280240
N                 0.141405   -0.103445   -1.009916
C                 1.115557    0.899517   -1.453798
C                 1.551145    1.791351   -0.290861
C                 0.481180    2.752277    0.243109
N                -0.918711    2.242343    0.155176
C                -1.640266    2.747149   -1.045283
C                -2.974280    2.038786   -1.113485
N                -2.722061    0.573090   -1.071789
C                -4.009665   -0.157837   -0.865706
C                -3.872226   -1.675481   -0.779247
C                -2.946359   -2.148140    0.354584
H                -2.946845   -3.237114    0.428332
H                -3.261814   -1.730741    1.310518
H                -4.873371   -2.086559   -0.607547
H                -3.499246   -2.080612   -1.728606
H                -4.676179    0.102586   -1.696708
H                -4.443499    0.228743    0.057941
H                -2.335308    0.285330   -1.974373
H                -3.531837    2.308619   -2.016570
H                -3.576281    2.286302   -0.234045
H                -1.045502    2.528387   -1.933620
H                -1.768657    3.832521   -0.972209
H                -1.405128    2.589633    0.983929
H                 0.518039    3.701189   -0.303833
H                 0.680171    2.963394    1.296257
H                 1.903315    1.143650    0.514546
H                 2.402007    2.387952   -0.636921
H                 0.652673    1.484224   -2.255788
H                 1.997556    0.412412   -1.872190
C                 1.419770   -1.925647   -2.086349
H                 1.450424   -1.460647   -3.078437
H                 1.325784   -3.005042   -2.203061
H                 2.371456   -1.708319   -1.585749
C                -0.937591   -3.616574   -1.287879
H                -1.854310   -4.112422   -0.972866
H                -0.075290   -4.204950   -0.948087
H                -0.900698   -3.593702   -2.383941
O                 0.041737   -0.011765    1.628310
N                -2.762395    1.251166    2.662337
O                -2.650354    0.461595    1.640414
O                -1.894680    2.111035    2.813105
H                -0.504305   -0.256557    2.393644
46
Fig.S12 DIM HM3-HM4 TS AF-triplet
Co                -0.088438    0.310439    0.978874
N                 0.262219   -1.784695    0.924633
C                 1.282904   -2.155341    0.235374
C                 2.265948   -1.059005   -0.078641
N                 1.854488    0.138940    0.153174
C                 2.738478    1.276940   -0.101870
C                 2.082432    2.618825    0.222285
C                 0.819428    2.892237   -0.596248
N                -0.375690    2.223439   -0.021893
C                -1.494650    2.124105   -0.990362
C                -2.494312    1.078191   -0.520157
N                -1.776336   -0.197618   -0.322223
C                -2.664797   -1.275517    0.155182
C                -1.947703   -2.621622    0.222761
C                -0.832402   -2.684682    1.276804
H                -0.486042   -3.715670    1.395750
H                -1.229241   -2.343271    2.238509
H                -2.688132   -3.389806    0.473356
H                -1.527741   -2.871530   -0.761212
H                -3.535672   -1.359464   -0.511371
H                -3.026000   -0.987671    1.148270
H                -1.391991   -0.486917   -1.224329
H                -3.304703    0.970782   -1.254015
H                -2.929339    1.363893    0.442723
H                -1.071273    1.805554   -1.949601
H                -1.984125    3.094865   -1.136955
H                -0.695803    2.793966    0.765199
H                 0.955703    2.508271   -1.613782
H                 0.633247    3.971410   -0.671061
H                 1.852322    2.680487    1.291941
H                 2.819325    3.399154   -0.000414
H                 3.039428    1.259532   -1.158932
H                 3.655386    1.155597    0.490907
C                 3.625786   -1.368246   -0.626799
H                 4.389497   -0.896507    0.004786
H                 3.726350   -0.930412   -1.629465
H                 3.820549   -2.439617   -0.683383
C                 1.557184   -3.533672   -0.288657
H                 0.683024   -4.182913   -0.224663
H                 2.385286   -3.989613    0.270263
H                 1.873675   -3.466764   -1.336207
N                -0.983759    1.531930    3.255618
O                 0.655343    1.370893    3.081600
O                -1.304038    2.722905    3.161770
O                -1.526860    0.610184    2.510202
H                 0.797060    0.518853    3.539867
44
Fig.S12 cyclam HM3 singlet
Co                 0.139403    0.838901   -0.613460
N                 1.998768    0.990857   -0.219231
C                 2.824451    2.038732   -0.813014
C                 2.217065    3.430942   -0.698996
C                 0.946057    3.569090   -1.524012
N                -0.154946    2.781994   -0.923418
C                -1.434953    2.967117   -1.655547
C                -2.428852    1.964063   -1.106433
N                -1.792931    0.629589   -1.220013
C                -2.609288   -0.444842   -0.611702
C                -1.965150   -1.810295   -0.821289
C                -0.667803   -2.000952   -0.045316
H                -0.331083   -3.042025   -0.119961
H                -0.806936   -1.755477    1.010558
H                -2.673384   -2.578710   -0.493327
H                -1.782395   -1.970962   -1.893877
H                -3.608060   -0.422517   -1.065150
H                -2.704394   -0.218275    0.453867
H                -1.705758    0.415887   -2.219506
H                -3.377097    1.990676   -1.654524
H                -2.621123    2.147912   -0.044756
H                -1.245639    2.772373   -2.716940
H                -1.788185    3.997494   -1.541176
H                -0.282717    3.122540    0.035584
H                 1.104678    3.203816   -2.545199
H                 0.623198    4.616583   -1.578605
H                 2.000590    3.664473    0.352201
H                 2.945447    4.165310   -1.061227
H                 3.035994    1.832945   -1.880294
H                 3.798575    2.033241   -0.296234
N                -0.567068    1.570903    2.114414
O                 2.415993    1.087862    2.476427
O                -0.302588    2.741250    1.885059
O                -0.436653    0.697545    1.165662
H                 1.809215    0.402057    2.796798
C                 1.704344   -1.360072    0.152753
H                 1.516357   -1.199633    1.218049
H                 2.054593   -2.385124   -0.010013
C                 2.657169   -0.310107   -0.374255
H                 2.903389   -0.528998   -1.430328
H                 3.599492   -0.328009    0.194193
N                 0.420179   -1.133766   -0.557732
H                 0.566005   -1.377875   -1.544148
H                 2.198844    1.123033    1.492327
