3
Nitrite
N                 0.000000   -0.008826    0.073063
O                 0.000000   -0.577024    1.209159
O                 0.000000   -0.800607   -0.918902
3
Water
O                -0.807732   -0.634621    0.000000
H                 0.161347   -0.578240    0.000000
H                -1.078087    0.297713    0.000000
2
Hydroxide
H                 0.006958    0.000000    0.000000
O                -0.966958    0.000000    0.000000
2
NO-
N                -1.396402   -0.477761   -0.018243
O                -1.396394    0.162104    1.090036
41
[Co-DIM]3+ (III) singlet
C                 2.746340   -1.456329   -0.525086
C                 3.208650   -0.637218   -1.683801
N                 1.570841   -1.152220   -0.073016
N                 2.500968    0.420822   -1.917621
C                 4.390731   -1.050195   -2.490619
H                 5.277316   -0.504721   -2.135010
H                 4.578026   -2.120824   -2.383740
H                 4.238976   -0.805178   -3.545145
C                 3.604657   -2.530626    0.044335
H                 3.288847   -3.500346   -0.368090
H                 4.652389   -2.368638   -0.216383
H                 3.494836   -2.571728    1.131453
Co                 0.842028    0.506026   -0.830668
N                 0.278720    2.303856   -1.449710
N                -0.874436    0.501866    0.149068
C                -1.176492    2.476905   -1.172448
H                -1.433220    3.538566   -1.225021
H                -1.727038    1.925819   -1.940507
C                -1.412461    1.890931    0.199675
H                -2.472390    1.859964    0.466851
H                -0.853698    2.435129    0.966664
C                 2.816632    1.294577   -3.059162
H                 3.902828    1.398190   -3.127616
H                 2.463434    0.777600   -3.960395
C                 0.671069    2.667221   -2.834278
H                 0.197147    1.952016   -3.513598
H                 0.264084    3.665680   -3.030389
C                 1.015208   -1.873598    1.084281
H                 1.566641   -1.531688    1.969267
H                 1.212991   -2.940789    0.950663
C                -0.874102   -0.196405    1.459628
H                -0.189813    0.340063    2.123938
H                -1.890669   -0.121941    1.861342
C                -0.478269   -1.655750    1.284064
H                -0.756344   -2.200147    2.191656
H                -1.043727   -2.094509    0.451716
C                 2.185753    2.677780   -2.971139
H                 2.444623    3.199910   -3.897332
H                 2.624468    3.246152   -2.140913
H                 0.792101    2.919580   -0.804314
H                -1.475131   -0.037867   -0.489414
41
[Co-DIM]3+ (III) triplet
C                 2.759743   -1.460164   -0.540429
C                 3.221447   -0.644179   -1.702937
N                 1.583418   -1.158223   -0.089108
N                 2.507658    0.407132   -1.945302
C                 4.414379   -1.069085   -2.486780
H                 5.320575   -0.697151   -1.986513
H                 4.472248   -2.161357   -2.510274
H                 4.385992   -0.681431   -3.506007
C                 3.612631   -2.527380    0.051790
H                 3.177770   -3.510509   -0.179228
H                 4.631631   -2.486861   -0.334036
H                 3.624783   -2.420868    1.142515
Co                 0.841175    0.501308   -0.850209
N                 0.257027    2.322940   -1.448432
N                -0.889382    0.497872    0.142769
C                -1.201388    2.473430   -1.179326
H                -1.472765    3.531751   -1.232280
H                -1.740113    1.915294   -1.950446
C                -1.435140    1.884216    0.191717
H                -2.495636    1.845025    0.456632
H                -0.882009    2.431856    0.960000
C                 2.802370    1.295796   -3.080245
H                 3.886552    1.401444   -3.168224
H                 2.427113    0.797049   -3.982298
C                 0.665608    2.694030   -2.824551
H                 0.182980    1.997015   -3.516370
H                 0.278401    3.702804   -3.010583
C                 1.037714   -1.861351    1.080836
H                 1.588857   -1.499673    1.958473
H                 1.244723   -2.929588    0.967148
C                -0.874366   -0.201068    1.451606
H                -0.199748    0.346639    2.116419
H                -1.892652   -0.143405    1.853231
C                -0.458877   -1.656305    1.280280
H                -0.730815   -2.199058    2.190664
H                -1.019399   -2.105722    0.450327
C                 2.182245    2.683362   -2.955474
H                 2.449793    3.225093   -3.867845
H                 2.627491    3.224855   -2.110963
H                 0.763425    2.930135   -0.790078
H                -1.482943   -0.047730   -0.497282
41
[Co-DIM]3+ (III) quintet
C                 2.538616   -1.223199   -0.454033
C                 3.032438   -0.495668   -1.685413
N                 1.959656   -0.491404    0.437286
N                 2.844784    0.775586   -1.686838
C                 3.677810   -1.288084   -2.776089
H                 4.057229   -0.651013   -3.575653
H                 4.506973   -1.872195   -2.358800
H                 2.956500   -2.004196   -3.190198
C                 2.759913   -2.699291   -0.382400
H                 2.325744   -3.168130   -1.273799
H                 3.837684   -2.905269   -0.406597
H                 2.322725   -3.152637    0.506877
Co                 1.827069    1.520913   -0.044724
N                 0.446177    2.517241   -1.331813
N                -1.095085    0.006654    0.083471
C                -0.924419    1.948219   -1.443434
H                -1.612319    2.723287   -1.796474
H                -0.902679    1.151824   -2.194141
C                -1.448564    1.390542   -0.123647
H                -2.553182    1.423281   -0.128988
H                -1.121304    1.962577    0.751777
C                 3.203688    1.642739   -2.813874
H                 4.291805    1.779336   -2.815747
H                 2.921440    1.162440   -3.757269
C                 0.974783    2.856780   -2.691857
H                 0.678782    2.051539   -3.372032
H                 0.491461    3.779495   -3.030808
C                 1.432765   -1.048592    1.686723
H                 1.384565   -0.229274    2.409296
H                 2.114043   -1.808414    2.081085
C                -1.089523   -0.639404    1.363956
H                -1.071737    0.129778    2.140255
H                -2.050143   -1.181589    1.436583
C                 0.039692   -1.668937    1.518416
H                -0.187454   -2.237228    2.425479
H                 0.028953   -2.365908    0.672635
C                 2.497075    2.994512   -2.699135
H                 2.794311    3.600830   -3.561387
H                 2.829469    3.523715   -1.794642
H                 0.346494    3.406939   -0.834511
H                -0.893721   -0.569858   -0.740350
41
[Co-DIM]2+ (II) quartet
Co                -0.045421    0.038331   -0.005015
N                 0.301993   -1.993205    0.215741
N                 2.038312   -0.014010   -0.095958
N                -0.299346    2.117646    0.142193
N                -2.126608    0.000492   -0.207618
C                 1.547536   -2.310007    0.284176
C                 2.533956   -1.198840   -0.026237
C                 2.822732    1.181603   -0.420579
C                 2.157996    2.485262    0.044652
C                 0.791445    2.826912   -0.569093
C                -1.671422    2.396769   -0.348798
C                -2.612086    1.334594    0.223672
C                -2.706537   -1.156044    0.518550
C                -2.145600   -2.479371   -0.024267
C                -0.784687   -2.930904    0.522779
C                 2.092880   -3.656597    0.642057
C                 3.970164   -1.570013   -0.224462
H                 2.946237    1.206884   -1.511552
H                 3.820236    1.119711    0.025688
H                 2.069751    2.485602    1.139849
H                 2.854671    3.289707   -0.216227
H                 0.750061    2.524905   -1.622131
H                 0.621688    3.910251   -0.517899
H                -1.651603    2.327630   -1.442076
H                -1.999909    3.403847   -0.066354
H                -3.644117    1.508009   -0.102753
H                -2.580945    1.359140    1.318562
H                -3.799241   -1.144768    0.415392
H                -2.463141   -1.034943    1.580573
H                -2.853918   -3.275683    0.230021
H                -2.105530   -2.428991   -1.121039
H                -0.554008   -3.921258    0.117340
H                -0.843440   -3.023748    1.615424
H                 1.326143   -4.311941    1.057660
H                 2.905134   -3.542139    1.369030
H                 2.524745   -4.127465   -0.251201
H                 4.551662   -0.751028   -0.649947
H                 4.034780   -2.441294   -0.886555
H                 4.409895   -1.864051    0.737940
H                -2.355764   -0.110644   -1.198093
H                -0.256737    2.388202    1.127178
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
41
[Co-DIM]+ (I) singlet
C                 2.762518   -1.486973   -0.584520
C                 3.245513   -0.649981   -1.623661
N                 1.552416   -1.142911   -0.090563
N                 2.508750    0.462198   -1.850220
C                 4.459503   -0.960332   -2.458442
H                 5.242631   -0.198797   -2.330016
H                 4.888450   -1.934238   -2.216391
H                 4.198988   -0.965757   -3.525687
C                 3.531350   -2.648403   -0.012282
H                 3.012554   -3.601900   -0.189050
H                 4.536563   -2.724783   -0.430324
H                 3.629106   -2.541293    1.076589
Co                 0.864161    0.501979   -0.836733
N                 0.292640    2.323249   -1.450725
N                -0.883846    0.475351    0.138306
C                -1.160564    2.471302   -1.185409
H                -1.463886    3.523777   -1.227380
H                -1.699187    1.915254   -1.960863
C                -1.421649    1.858779    0.179729
H                -2.488361    1.859236    0.431924
H                -0.872787    2.406485    0.953723
C                 2.794183    1.269323   -3.032634
H                 3.876669    1.372683   -3.175471
H                 2.405527    0.763694   -3.933564
C                 0.678711    2.711934   -2.825655
H                 0.197591    2.011121   -3.517414
H                 0.298264    3.720738   -3.034264
C                 1.046666   -1.831520    1.093067
H                 1.573520   -1.468930    1.992075
H                 1.248463   -2.907845    1.027181
C                -0.903378   -0.199762    1.455766
H                -0.233166    0.353783    2.123150
H                -1.919991   -0.151932    1.867960
C                -0.454816   -1.650348    1.310210
H                -0.725736   -2.190553    2.224825
H                -1.011988   -2.113659    0.482896
C                 2.195888    2.674080   -2.974963
H                 2.464873    3.188980   -3.904678
H                 2.648251    3.239935   -2.147540
H                 0.770474    2.974568   -0.820796
H                -1.512353   -0.060594   -0.468968
41
[Co-DIM]+ (I) triplet
C                 2.758889   -1.491476   -0.591834
C                 3.244028   -0.653664   -1.627248
N                 1.539865   -1.154622   -0.110182
N                 2.512733    0.463816   -1.845288
C                 4.449330   -0.970396   -2.472152
H                 5.239695   -0.215684   -2.348068
H                 4.871835   -1.948756   -2.236429
H                 4.179763   -0.970348   -3.537221
C                 3.528899   -2.649637   -0.014984
H                 3.009505   -3.604378   -0.183706
H                 4.532524   -2.728100   -0.436720
H                 3.631595   -2.536160    1.072867
Co                 0.873519    0.508743   -0.824898
N                 0.290099    2.323324   -1.450483
N                -0.883210    0.472501    0.138619
C                -1.165698    2.461514   -1.194843
H                -1.476378    3.511633   -1.242386
H                -1.695605    1.898676   -1.971329
C                -1.429836    1.852586    0.171421
H                -2.497659    1.847460    0.418672
H                -0.888282    2.407266    0.945726
C                 2.804727    1.278199   -3.021834
H                 3.888385    1.384763   -3.153789
H                 2.426624    0.776867   -3.929307
C                 0.684048    2.713726   -2.822585
H                 0.210241    2.011336   -3.517787
H                 0.301478    3.721248   -3.033438
C                 1.048235   -1.824444    1.090794
H                 1.582969   -1.445065    1.978393
H                 1.254415   -2.900608    1.039717
C                -0.902871   -0.196103    1.459174
H                -0.233765    0.361388    2.124529
H                -1.919638   -0.148143    1.871025
C                -0.451542   -1.646424    1.320593
H                -0.712291   -2.179820    2.242161
H                -1.015019   -2.117997    0.502270
C                 2.202478    2.680906   -2.960901
H                 2.477273    3.201700   -3.885590
H                 2.646920    3.243469   -2.126933
H                 0.758988    2.978983   -0.817928
H                -1.504751   -0.070342   -0.468908
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
41
[Co-DIM]+ (I) quintet
C                 2.799402   -1.515926   -0.586519
C                 3.269485   -0.695619   -1.657488
N                 1.592291   -1.190623   -0.068717
N                 2.523686    0.394709   -1.944459
C                 4.508309   -1.000469   -2.460045
H                 5.283287   -0.235240   -2.304481
H                 4.938412   -1.974344   -2.219947
H                 4.273161   -0.992944   -3.533127
C                 3.578840   -2.672436   -0.015911
H                 3.065174   -3.628254   -0.197377
H                 4.588600   -2.745120   -0.423517
H                 3.664142   -2.566489    1.074310
Co                 0.838910    0.491099   -0.849599
N                 0.252707    2.455503   -1.423543
N                -1.034197    0.475601    0.137899
C                -1.204217    2.535975   -1.172203
H                -1.562113    3.573144   -1.189304
H                -1.709611    1.981154   -1.971096
C                -1.499707    1.881821    0.179641
H                -2.568382    1.946067    0.419347
H                -0.935728    2.393485    0.967909
C                 2.828565    1.254542   -3.077959
H                 3.912584    1.387415   -3.199763
H                 2.465937    0.791320   -4.011959
C                 0.672106    2.717127   -2.819762
H                 0.193804    1.960365   -3.453822
H                 0.309448    3.704128   -3.139896
C                 1.065196   -1.869045    1.106318
H                 1.591702   -1.522008    2.012210
H                 1.233352   -2.953846    1.049024
C                -0.901690   -0.182790    1.459180
H                -0.172015    0.393731    2.041004
H                -1.862698   -0.146262    1.990892
C                -0.441739   -1.640720    1.305042
H                -0.731557   -2.183027    2.213057
H                -0.995452   -2.096823    0.471422
C                 2.201201    2.653258   -2.957093
H                 2.480341    3.208667   -3.860620
H                 2.651390    3.183963   -2.105484
H                 0.716435    3.139418   -0.823215
H                -1.706842   -0.062567   -0.411160
44
[Co-DIM(H2O)]3+ (III) singlet
C                 3.049075   -1.392487   -0.139145
C                 3.573337   -0.474950   -1.195619
N                 1.852353   -1.122549    0.263787
N                 2.884697    0.605661   -1.366247
C                 4.795089   -0.826757   -1.975389
H                 5.656298   -0.278450   -1.566638
H                 5.001365   -1.897104   -1.912642
H                 4.675025   -0.535147   -3.022880
C                 3.896707   -2.498932    0.391228
H                 3.674497   -3.424531   -0.159280
H                 4.955451   -2.266269    0.253803
H                 3.693467   -2.669786    1.451062
Co                 1.198154    0.621931   -0.364116
N                 0.625886    2.444116   -0.913439
N                -0.595633    0.486807    0.435071
C                -0.850188    2.549714   -0.754355
H                -1.145087    3.602904   -0.749903
H                -1.315491    2.042713   -1.605277
C                -1.185021    1.850089    0.543536
H                -2.263438    1.771402    0.708339
H                -0.716954    2.346459    1.398163
C                 3.285999    1.576180   -2.399107
H                 4.373972    1.684387   -2.371076
H                 3.012161    1.140987   -3.368945
C                 1.115440    2.906825   -2.234370
H                 0.717463    2.229643   -2.996844
H                 0.705523    3.909025   -2.403091
C                 1.238103   -1.891732    1.357913
H                 1.691315   -1.533305    2.292049
H                 1.497231   -2.946218    1.233738
C                -0.757414   -0.326862    1.664753
H                -0.202135    0.164410    2.469889
H                -1.822766   -0.321180    1.920189
C                -0.276553   -1.750037    1.426981
H                -0.615573   -2.371827    2.261447
H                -0.738025   -2.146080    0.513080
C                 2.636920    2.943693   -2.241476
H                 2.969239    3.550631   -3.089290
H                 2.995344    3.432732   -1.326420
H                 1.053824    3.041393   -0.197837
H                -1.101758   -0.002474   -0.316286
O                 2.007763    1.462146    1.211681
H                 1.925191    0.926149    2.028430
H                 2.972637    1.557589    1.067740
44
[Co-DIM(H2O)]3+ (III) triplet
C                 3.112681   -1.378888   -0.140622
C                 3.593885   -0.493240   -1.241895
N                 1.954932   -1.058062    0.336704
N                 2.920336    0.602252   -1.389856
C                 4.765993   -0.878344   -2.078099
H                 5.669235   -0.393218   -1.680421
H                 4.915694   -1.960068   -2.054200
H                 4.627020   -0.547361   -3.110822
C                 3.957803   -2.513856    0.331999
H                 3.684760   -3.420589   -0.227062
H                 5.012615   -2.302894    0.139620
H                 3.812163   -2.701205    1.397547
Co                 1.250844    0.654735   -0.327236
N                 0.623607    2.468247   -0.898785
N                -0.635404    0.448037    0.361876
C                -0.858163    2.554305   -0.768780
H                -1.158545    3.605596   -0.732718
H                -1.296012    2.077282   -1.650213
C                -1.227084    1.808654    0.492283
H                -2.310071    1.727609    0.625555
H                -0.781555    2.274207    1.376089
C                 3.271406    1.568898   -2.440075
H                 4.360652    1.660805   -2.477149
H                 2.930347    1.148747   -3.394967
C                 1.135667    2.959026   -2.200217
H                 0.707051    2.330779   -2.986775
H                 0.764411    3.983075   -2.324590
C                 1.335122   -1.760713    1.465127
H                 1.668329   -1.248028    2.376893
H                 1.692059   -2.792285    1.488303
C                -0.832189   -0.397563    1.562965
H                -0.419119    0.137298    2.423290
H                -1.913615   -0.502946    1.708552
C                -0.190711   -1.767181    1.396689
H                -0.540448   -2.401433    2.217310
H                -0.524832   -2.227803    0.458600
C                 2.658276    2.947904   -2.225845
H                 2.990770    3.572118   -3.060912
H                 3.046658    3.398564   -1.303638
H                 1.040602    3.044054   -0.156935
H                -1.089932   -0.023527   -0.430980
O                 1.994278    1.531977    1.482157
H                 1.512893    1.212680    2.268937
H                 2.911081    1.223259    1.615506
44
[Co-DIM(H2O)]3+ (III) quintet
C                 3.006452   -1.474857   -0.156744
C                 3.454220   -0.573227   -1.292067
N                 2.081838   -0.993663    0.594152
N                 2.981539    0.625441   -1.282565
C                 4.419188   -1.045726   -2.326468
H                 5.363858   -0.495816   -2.205321
H                 4.616551   -2.114811   -2.260927
H                 4.033079   -0.802526   -3.323758
C                 3.693388   -2.792089   -0.005523
H                 3.445094   -3.424438   -0.868123
H                 4.778269   -2.631254   -0.025742
H                 3.424665   -3.312386    0.912777
Co                 1.602230    1.030782    0.172005
N                 0.628691    2.623996   -0.884149
N                -0.466763    0.375253    0.337592
C                -0.821155    2.345874   -1.032568
H                -1.382815    3.275007   -1.172704
H                -0.949725    1.715016   -1.917687
C                -1.281571    1.607022    0.204162
H                -2.337431    1.320248    0.133031
H                -1.130813    2.202268    1.109315
C                 3.397713    1.604978   -2.294824
H                 4.492924    1.657355   -2.287792
H                 3.091704    1.230311   -3.280023
C                 1.278815    3.022873   -2.160367
H                 0.935284    2.328772   -2.933884
H                 0.926764    4.027799   -2.419818
C                 1.501027   -1.641405    1.762466
H                 1.758081   -1.020301    2.629902
H                 1.905961   -2.642025    1.919773
C                -0.708453   -0.364564    1.594407
H                -0.383097    0.276299    2.419715
H                -1.796030   -0.500716    1.673465
C                -0.020679   -1.720638    1.629782
H                -0.398275   -2.259190    2.504793
H                -0.289559   -2.301008    0.738346
C                 2.803107    2.989226   -2.056799
H                 3.218302    3.650662   -2.823974
H                 3.123139    3.380935   -1.081698
H                 0.743011    3.391499   -0.214864
H                -0.598863   -0.234175   -0.477106
O                 1.697170    1.922309    1.981848
H                 1.935375    1.281134    2.680752
H                 2.371280    2.630662    2.010418
44
[Co-DIM(H2O)]2+ (II) doublet
C                 3.064102   -1.382407   -0.145291
C                 3.571984   -0.487202   -1.223983
N                 1.871938   -1.097059    0.265492
N                 2.869199    0.584481   -1.402761
C                 4.787287   -0.855043   -2.018271
H                 5.668132   -0.325974   -1.627934
H                 4.978158   -1.929192   -1.959610
H                 4.659623   -0.569506   -3.066721
C                 3.923908   -2.478405    0.405573
H                 3.660140   -3.436402   -0.064257
H                 4.979369   -2.280042    0.204850
H                 3.777625   -2.577891    1.484757
Co                 1.196239    0.622906   -0.381757
N                 0.630208    2.449546   -0.926325
N                -0.637341    0.454190    0.375690
C                -0.845110    2.556755   -0.784556
H                -1.158302    3.606157   -0.756560
H                -1.300057    2.071239   -1.654628
C                -1.215848    1.818678    0.488736
H                -2.300507    1.770856    0.634953
H                -0.757586    2.299563    1.358859
C                 3.253319    1.541842   -2.449398
H                 4.343847    1.622888   -2.492995
H                 2.911578    1.132204   -3.410050
C                 1.131245    2.966495   -2.219600
H                 0.707065    2.345693   -3.016390
H                 0.773325    3.995084   -2.352323
C                 1.275472   -1.845422    1.379345
H                 1.691676   -1.427378    2.307337
H                 1.571357   -2.896938    1.323120
C                -0.789442   -0.340480    1.616648
H                -0.251468    0.181244    2.415227
H                -1.852626   -0.376179    1.884634
C                -0.247431   -1.751461    1.419815
H                -0.584176   -2.371066    2.258062
H                -0.675569   -2.182074    0.504529
C                 2.655643    2.930857   -2.245993
H                 3.005723    3.553545   -3.076331
H                 3.044145    3.375294   -1.319601
H                 1.042302    3.033632   -0.192559
H                -1.172607   -0.034766   -0.349621
O                 2.058023    1.547561    1.470946
H                 1.814289    0.953400    2.202371
H                 3.014643    1.401686    1.359779
44
[Co-DIM(H2O)]2+ (II) quartet
C                 3.071950   -1.395057   -0.132472
C                 3.528793   -0.504888   -1.268325
N                 2.181664   -0.877638    0.635447
N                 2.971569    0.653807   -1.342209
C                 4.582401   -1.021196   -2.198596
H                 5.532791   -1.106786   -1.654043
H                 4.318325   -2.028541   -2.538922
H                 4.724360   -0.373298   -3.064158
C                 3.697231   -2.754589   -0.028688
H                 3.418848   -3.353916   -0.904824
H                 4.788826   -2.653573   -0.043079
H                 3.404898   -3.291181    0.873748
Co                 1.520242    1.086192    0.087352
N                 0.575284    2.699931   -0.925164
N                -0.497375    0.404549    0.351022
C                -0.882454    2.412821   -0.979480
H                -1.466002    3.334084   -1.088845
H                -1.061657    1.784233   -1.858706
C                -1.298015    1.649122    0.273155
H                -2.373073    1.429037    0.251368
H                -1.080960    2.237946    1.172133
C                 3.347163    1.618593   -2.386767
H                 4.436909    1.732825   -2.398198
H                 3.048825    1.209576   -3.360596
C                 1.168547    2.991013   -2.255974
H                 0.822540    2.213118   -2.945994
H                 0.794334    3.955235   -2.622157
C                 1.564887   -1.549428    1.772112
H                 1.754278   -0.922391    2.652422
H                 1.989193   -2.538198    1.962896
C                -0.730390   -0.365642    1.589735
H                -0.416589    0.262424    2.431930
H                -1.804549   -0.570325    1.701028
C                 0.043977   -1.682274    1.590653
H                -0.323358   -2.287792    2.426998
H                -0.169098   -2.237904    0.667412
C                 2.700164    2.992013   -2.193228
H                 3.084590    3.633877   -2.993766
H                 3.028513    3.433075   -1.241939
H                 0.712613    3.526526   -0.340813
H                -0.757940   -0.185886   -0.441810
O                 2.154170    1.753426    2.009251
H                 1.333071    1.778382    2.535514
H                 2.703994    1.079604    2.447785
44
[Co-DIM(H2O)]+ (I) triplet
Co                 0.003150    0.032415    0.008746
N                 0.257468   -1.885057    0.072274
N                 1.937881    0.058399   -0.000424
N                -0.230119    2.024419    0.060509
N                -2.001895   -0.019395   -0.190303
C                 1.557929   -2.235493    0.218935
C                 2.486087   -1.177628    0.050701
C                 2.768361    1.190508   -0.396686
C                 2.180257    2.543262    0.005872
C                 0.811118    2.843914   -0.595889
C                -1.602892    2.354472   -0.394243
C                -2.531058    1.310409    0.201697
C                -2.706155   -1.132931    0.481743
C                -2.168681   -2.477175    0.003431
C                -0.770803   -2.818973    0.517701
C                 1.946919   -3.646403    0.575620
C                 3.969359   -1.378178   -0.121830
H                 2.914245    1.187408   -1.491383
H                 3.766781    1.111649    0.050792
H                 2.109079    2.608025    1.101306
H                 2.879399    3.321894   -0.321188
H                 0.794343    2.608257   -1.666421
H                 0.565131    3.907571   -0.473704
H                -1.615426    2.292598   -1.488259
H                -1.886177    3.370491   -0.094355
H                -3.565159    1.441835   -0.138354
H                -2.508340    1.364089    1.295577
H                -3.783084   -1.055069    0.280184
H                -2.553353   -1.016803    1.560869
H                -2.852877   -3.261367    0.348590
H                -2.178371   -2.497344   -1.095869
H                -0.531880   -3.839584    0.194235
H                -0.803664   -2.840361    1.622476
H                 1.457659   -3.953400    1.510470
H                 3.024146   -3.753933    0.715602
H                 1.626777   -4.361738   -0.195967
H                 4.306768   -0.930253   -1.066749
H                 4.243464   -2.434530   -0.139582
H                 4.540605   -0.887854    0.679796
H                -2.177549   -0.125403   -1.193753
H                -0.188095    2.234359    1.061570
O                -0.023595    0.013983    2.380409
H                 0.852173   -0.412781    2.366966
H                -0.637436   -0.728983    2.511851
44
[Co-DIM(H2O)]+ (I) AF-singlet
C                 3.062239   -1.413884   -0.232462
C                 3.610506   -0.493356   -1.162674
N                 1.791012   -1.149588    0.153629
N                 2.852956    0.600849   -1.391073
C                 4.903664   -0.712646   -1.905086
H                 5.659174    0.038692   -1.632837
H                 5.325046   -1.702054   -1.718775
H                 4.741404   -0.617382   -2.987253
C                 3.817342   -2.589231    0.330918
H                 3.322323   -3.540303    0.085736
H                 4.844132   -2.635508   -0.035959
H                 3.858209   -2.530412    1.427420
Co                 1.200245    0.606895   -0.387415
N                 0.614819    2.446030   -0.938573
N                -0.650160    0.446630    0.388068
C                -0.859242    2.535843   -0.803691
H                -1.193637    3.580226   -0.791114
H                -1.305542    2.032153   -1.668539
C                -1.229349    1.809520    0.478308
H                -2.314985    1.769596    0.627026
H                -0.772106    2.306870    1.340574
C                 3.257177    1.551461   -2.421602
H                 4.347848    1.669354   -2.435760
H                 2.970608    1.169403   -3.416372
C                 1.116144    2.961798   -2.229677
H                 0.706325    2.328658   -3.025235
H                 0.746551    3.985529   -2.378735
C                 1.260894   -1.849817    1.318993
H                 1.726293   -1.446631    2.237230
H                 1.518353   -2.915309    1.281445
C                -0.771574   -0.315092    1.649750
H                -0.191070    0.213308    2.414658
H                -1.823230   -0.327185    1.966858
C                -0.256332   -1.738096    1.463456
H                -0.552963   -2.327894    2.338887
H                -0.749048   -2.184801    0.587736
C                 2.641659    2.939769   -2.245160
H                 2.991091    3.565403   -3.074860
H                 3.011342    3.396374   -1.315642
H                 1.014798    3.041533   -0.207975
H                -1.199078   -0.060980   -0.311381
O                 2.131867    1.541267    1.489862
H                 1.927930    0.857080    2.151104
H                 3.039854    1.326836    1.209398
44
[Co-DIM(H2O)]+ (I) AF-triplet
C                 3.089902   -1.398103   -0.165847
C                 3.544946   -0.565896   -1.241503
N                 2.309163   -0.785266    0.737860
N                 3.014125    0.670477   -1.285868
C                 4.558247   -0.996397   -2.268868
H                 5.419024   -0.312564   -2.263363
H                 4.936062   -2.006006   -2.100043
H                 4.133099   -0.950669   -3.282036
C                 3.416934   -2.866807   -0.056262
H                 2.493803   -3.457172    0.018226
H                 3.976874   -3.235868   -0.916792
H                 4.002533   -3.080355    0.849533
Co                 1.668969    1.035403    0.164499
N                 0.684056    2.668362   -0.887889
N                -0.399108    0.391469    0.343506
C                -0.775271    2.415692   -0.943508
H                -1.346129    3.349310   -1.027657
H                -0.970548    1.816123   -1.840147
C                -1.212828    1.620366    0.282165
H                -2.287298    1.395112    0.223837
H                -1.027300    2.188146    1.200043
C                 3.421004    1.589426   -2.340030
H                 4.516260    1.697005   -2.367717
H                 3.126274    1.192575   -3.325604
C                 1.267396    2.989854   -2.210990
H                 0.912655    2.230351   -2.917887
H                 0.895505    3.964548   -2.557493
C                 1.637205   -1.517881    1.802533
H                 1.710549   -0.921654    2.723846
H                 2.108417   -2.486654    2.006448
C                -0.705513   -0.468916    1.501403
H                -0.518092    0.114802    2.410504
H                -1.773572   -0.734203    1.496279
C                 0.142133   -1.743011    1.509805
H                -0.261793   -2.405546    2.286044
H                 0.033311   -2.261668    0.546605
C                 2.799072    2.979043   -2.170578
H                 3.175325    3.612431   -2.983093
H                 3.139516    3.428680   -1.226382
H                 0.839622    3.473205   -0.278463
H                -0.596562   -0.152525   -0.498517
O                 1.446302    2.076316    2.153827
H                 1.229297    1.331522    2.743450
H                 2.369926    2.287849    2.379335
44
[Co-DIM(H2O)]+ (I) quintet
C                 3.130223   -1.451936   -0.210661
C                 3.656391   -0.554434   -1.191135
N                 1.959189   -1.089258    0.354414
N                 2.997244    0.617526   -1.347094
C                 4.857591   -0.859337   -2.048865
H                 5.683670   -0.164023   -1.836899
H                 5.227804   -1.877806   -1.919205
H                 4.605973   -0.727153   -3.110439
C                 3.823175   -2.724746    0.208760
H                 3.228835   -3.611107   -0.058230
H                 4.813519   -2.833662   -0.236622
H                 3.944349   -2.747221    1.300530
Co                 1.329732    0.744385   -0.216014
N                 0.597298    2.614796   -0.909890
N                -0.704023    0.454503    0.389876
C                -0.881168    2.559028   -0.836745
H                -1.326579    3.561898   -0.857843
H                -1.232445    2.007980   -1.717055
C                -1.296766    1.808404    0.432070
H                -2.391215    1.771913    0.515133
H                -0.899231    2.317802    1.316263
C                 3.348952    1.545550   -2.409401
H                 4.436946    1.704699   -2.456751
H                 3.056450    1.135788   -3.392401
C                 1.143444    2.935977   -2.248470
H                 0.756098    2.184340   -2.947348
H                 0.778092    3.919529   -2.576702
C                 1.356926   -1.825322    1.453102
H                 1.739570   -1.437428    2.415294
H                 1.613540   -2.892890    1.423359
C                -0.779615   -0.316458    1.648573
H                -0.234252    0.244903    2.415235
H                -1.826572   -0.401692    1.974849
C                -0.179224   -1.719577    1.476196
H                -0.531677   -2.334633    2.313593
H                -0.587689   -2.165691    0.557582
C                 2.680969    2.919987   -2.241855
H                 3.029095    3.551130   -3.068433
H                 3.033796    3.389195   -1.311580
H                 0.925657    3.325648   -0.254086
H                -1.191092   -0.079089   -0.332104
O                 1.784080    1.667070    1.807891
H                 2.039306    0.878152    2.319687
H                 2.627125    2.124167    1.636628
43
[Co-DIM(OH)]2+ (III) singlet
Co                -0.002715    0.061856    0.141094
N                 0.264450   -1.886031    0.249695
N                 1.958223    0.052302   -0.055752
N                -0.224787    2.021155    0.098074
N                -1.959100   -0.006050   -0.131048
C                 1.507030   -2.233668    0.268893
C                 2.469078   -1.133145   -0.053883
C                 2.812851    1.211697   -0.348074
C                 2.189023    2.539082    0.062302
C                 0.835235    2.805053   -0.581349
C                -1.585040    2.345817   -0.410172
C                -2.526471    1.328141    0.194904
C                -2.690659   -1.116310    0.520827
C                -2.160417   -2.459914    0.042946
C                -0.798893   -2.832700    0.617770
C                 2.038371   -3.585863    0.615313
C                 3.906222   -1.423206   -0.340509
H                 3.007568    1.209573   -1.428876
H                 3.772463    1.084059    0.162830
H                 2.091370    2.593441    1.154169
H                 2.884295    3.327236   -0.243984
H                 0.831050    2.525806   -1.640311
H                 0.572534    3.866063   -0.499175
H                -1.563456    2.252073   -1.500692
H                -1.851172    3.372654   -0.141571
H                -3.541818    1.414212   -0.204170
H                -2.553750    1.416044    1.284470
H                -3.753224   -1.014402    0.271591
H                -2.566137   -0.998098    1.600963
H                -2.861553   -3.240315    0.356168
H                -2.124076   -2.473661   -1.054515
H                -0.530133   -3.834098    0.274288
H                -0.850711   -2.844112    1.714421
H                 1.323330   -4.173653    1.191742
H                 2.961163   -3.473238    1.194393
H                 2.293247   -4.128633   -0.305543
H                 4.235899   -0.848261   -1.212372
H                 4.072691   -2.486509   -0.519102
H                 4.519013   -1.107167    0.515931
H                -2.046727   -0.136640   -1.146896
H                -0.198196    2.262706    1.093069
O                -0.100554    0.177151    1.969113
H                 0.147597   -0.695185    2.322282
43
[Co-DIM(OH)]2+ (III) triplet
Co                 0.057410    0.163804    0.559950
N                 0.360739   -1.753086    0.740266
N                 1.986799    0.099421    0.001235
N                -0.255624    2.088902    0.192241
N                -1.797399   -0.139908   -0.264333
C                 1.484472   -2.184157    0.273575
C                 2.438508   -1.102902   -0.139499
C                 2.824584    1.279535   -0.248851
C                 2.195866    2.550872    0.311407
C                 0.869706    2.894366   -0.354239
C                -1.483396    2.227311   -0.645135
C                -2.479085    1.182212   -0.196278
C                -2.619674   -1.210559    0.353061
C                -1.926887   -2.565241    0.314107
C                -0.697234   -2.637642    1.224216
C                 1.857521   -3.631100    0.177887
C                 3.789989   -1.471696   -0.646028
H                 2.967514    1.379709   -1.331788
H                 3.803854    1.120884    0.212330
H                 2.065608    2.466555    1.397709
H                 2.898826    3.369221    0.125150
H                 0.923411    2.698775   -1.429802
H                 0.617645    3.949900   -0.204762
H                -1.191560    2.052297   -1.684957
H                -1.882908    3.241829   -0.549980
H                -3.374850    1.181669   -0.825969
H                -2.770871    1.343977    0.845453
H                -3.575894   -1.257162   -0.181507
H                -2.811256   -0.909465    1.387332
H                -2.638468   -3.319951    0.665044
H                -1.644775   -2.822181   -0.714712
H                -0.336196   -3.664438    1.299668
H                -0.968654   -2.292868    2.228718
H                 1.993366   -4.041904    1.186684
H                 2.780920   -3.768887   -0.384464
H                 1.053911   -4.193494   -0.309095
H                 4.395335   -0.601201   -0.896737
H                 3.667259   -2.093985   -1.542674
H                 4.309353   -2.085218    0.101083
H                -1.650777   -0.376450   -1.250931
H                -0.465897    2.443120    1.130110
O                -0.318783    0.473602    2.329299
H                -0.249296   -0.349204    2.844468
43
[Co-DIM(OH)]2+ (III) quintet
Co                 0.027286    0.174338    1.040899
N                 0.339138   -1.907483    0.879006
N                 1.980855    0.042137    0.313293
N                -0.241809    2.122698    0.141283
N                -1.730585   -0.199834   -0.111607
C                 1.379101   -2.257331    0.212496
C                 2.349525   -1.132688   -0.070004
C                 2.854470    1.197611    0.083700
C                 2.186898    2.518614    0.448537
C                 0.952339    2.809096   -0.404879
C                -1.397247    2.104416   -0.783955
C                -2.413473    1.106739   -0.258602
C                -2.605108   -1.243714    0.477850
C                -1.971080   -2.628627    0.402836
C                -0.735640   -2.802474    1.293892
C                 1.698875   -3.623823   -0.301097
C                 3.652117   -1.388521   -0.754751
H                 3.145135    1.213650   -0.974830
H                 3.770086    1.054492    0.671156
H                 1.915441    2.530208    1.513451
H                 2.925610    3.310862    0.288340
H                 1.104122    2.448339   -1.427940
H                 0.749308    3.885780   -0.449922
H                -1.032643    1.784033   -1.765348
H                -1.835697    3.104159   -0.878691
H                -3.268462    1.017382   -0.938358
H                -2.776614    1.401741    0.731564
H                -3.561325   -1.245653   -0.060585
H                -2.796111   -0.958821    1.518153
H                -2.716986   -3.359510    0.733064
H                -1.709229   -2.863284   -0.637066
H                -0.411909   -3.845797    1.292946
H                -0.992314   -2.522080    2.321353
H                 0.878346   -4.327032   -0.157965
H                 2.600601   -4.007240    0.193426
H                 1.924568   -3.552095   -1.372381
H                 3.637200   -0.899360   -1.739524
H                 3.852619   -2.451010   -0.888500
H                 4.466750   -0.929376   -0.182218
H                -1.424884   -0.513627   -1.037500
H                -0.523700    2.629107    0.984705
O                -0.327825    0.616359    2.732898
H                 0.285365    1.322882    3.020128
43
[Co-DIM(OH)]+ (II) quartet
Co                 0.077769    0.344073    1.072099
N                 0.423534   -1.802351    1.033637
N                 1.971992    0.119427    0.172623
N                -0.269196    2.254533    0.073154
N                -1.702102   -0.184103   -0.078612
C                 1.412568   -2.180059    0.305530
C                 2.375581   -1.082759   -0.059961
C                 2.842216    1.254043   -0.140533
C                 2.196600    2.597676    0.198536
C                 0.907630    2.875747   -0.581763
C                -1.442630    2.122994   -0.822505
C                -2.413796    1.100454   -0.245810
C                -2.548724   -1.236572    0.515599
C                -1.853425   -2.596485    0.511751
C                -0.645047   -2.697755    1.455703
C                 1.674203   -3.563130   -0.219699
C                 3.712879   -1.395017   -0.661007
H                 3.093329    1.225047   -1.210148
H                 3.786350    1.145411    0.410383
H                 1.993969    2.656398    1.276931
H                 2.929893    3.377820   -0.036176
H                 0.990413    2.448888   -1.587909
H                 0.746619    3.956083   -0.692306
H                -1.079986    1.762970   -1.792133
H                -1.941790    3.087224   -0.981091
H                -3.288042    0.992120   -0.902472
H                -2.762096    1.416808    0.744472
H                -3.495118   -1.311341   -0.040287
H                -2.782686   -0.931755    1.542290
H                -2.582770   -3.352153    0.825244
H                -1.535259   -2.846092   -0.509952
H                -0.313207   -3.738985    1.521537
H                -0.954026   -2.377587    2.457718
H                 0.802481   -4.212155   -0.122923
H                 2.519353   -4.018118    0.313863
H                 1.954559   -3.504405   -1.277928
H                 4.500667   -0.898962   -0.079825
H                 3.763949   -0.987192   -1.680065
H                 3.915119   -2.466072   -0.694698
H                -1.409189   -0.503488   -1.004324
H                -0.539604    2.857116    0.852385
O                -0.311683    0.455927    2.948242
H                -0.518183   -0.428959    3.289686
43
[Co-DIM(OH)]+ (II) doublet
Co                 0.073313   -0.000676    0.021909
N                -0.763731   -0.182771    1.782819
N                -0.117003    1.883818    0.432841
N                 1.472163    0.245035   -1.409529
N                 0.270510   -1.947822   -0.363708
C                -0.994681    0.946919    2.381704
C                -0.731160    2.141585    1.546390
C                 0.117046    2.948534   -0.546862
C                 1.355411    2.710654   -1.410236
C                 1.306517    1.444626   -2.258338
C                 1.537384   -1.011904   -2.194465
C                 1.476976   -2.159202   -1.202375
C                 0.178350   -2.903563    0.759934
C                -1.091859   -2.652296    1.565694
C                -1.013490   -1.444590    2.494574
C                -1.483286    1.093151    3.791628
C                -1.204569    3.505767    1.956777
H                 2.369886    0.343132   -0.926297
H                -0.545327   -2.099968   -0.963023
H                 0.211781    3.915820   -0.045399
H                -0.772724    2.992816   -1.191417
H                 2.253021    2.690653   -0.776802
H                 1.450205    3.573093   -2.079422
H                 2.101089    1.465581   -3.015823
H                 0.341236    1.351404   -2.766174
H                 2.446749   -1.048422   -2.805603
H                 0.663381   -1.033295   -2.852349
H                 2.350499   -2.139578   -0.541351
H                 1.437545   -3.131776   -1.706893
H                 1.069005   -2.773658    1.385438
H                 0.183691   -3.926416    0.361703
H                -1.289705   -3.528085    2.193549
H                -1.942287   -2.544451    0.879154
H                -0.199267   -1.592381    3.217337
H                -1.946948   -1.368538    3.061432
H                -1.067571    1.999064    4.242911
H                -1.200437    0.232434    4.401879
H                -2.578609    1.184013    3.807303
H                -1.750662    3.976744    1.131805
H                -0.349317    4.151115    2.198582
H                -1.860189    3.455609    2.827672
O                -1.522337    0.037638   -1.269336
H                -1.504326    0.935176   -1.635688
43
[Co-DIM(OH)] (I) AF-singlet
Co                 0.057761    0.061796    0.268386
N                 0.299424   -1.843106    0.250642
N                 1.960391    0.055992   -0.061369
N                -0.209384    2.055472    0.071897
N                -1.949038   -0.044527   -0.160282
C                 1.593110   -2.234557    0.183878
C                 2.509785   -1.183641   -0.060361
C                 2.828193    1.202394   -0.312473
C                 2.206384    2.535092    0.104786
C                 0.868228    2.839418   -0.563053
C                -1.537116    2.306535   -0.537357
C                -2.513251    1.304798    0.058318
C                -2.680954   -1.103933    0.560290
C                -2.116752   -2.477218    0.206904
C                -0.714484   -2.759356    0.755208
C                 1.991028   -3.675764    0.378369
C                 3.975537   -1.381152   -0.350348
H                 3.079758    1.257455   -1.385176
H                 3.782270    1.094923    0.222138
H                 2.071872    2.559431    1.195734
H                 2.917499    3.329458   -0.151848
H                 0.896760    2.569499   -1.625628
H                 0.634518    3.910992   -0.489716
H                -1.443941    2.145602   -1.617713
H                -1.864559    3.340084   -0.365261
H                -3.511966    1.401944   -0.386884
H                -2.592400    1.457759    1.139137
H                -3.750737   -1.056760    0.309324
H                -2.567623   -0.903968    1.630590
H                -2.793880   -3.240101    0.610705
H                -2.113234   -2.591240   -0.887017
H                -0.465835   -3.799430    0.514751
H                -0.755593   -2.691387    1.857703
H                 1.663259   -4.041835    1.361304
H                 3.071916   -3.816481    0.318534
H                 1.521315   -4.327805   -0.372696
H                 4.259734   -0.842785   -1.265031
H                 4.231593   -2.433069   -0.492098
H                 4.609255   -0.983197    0.456063
H                -2.036613   -0.248621   -1.157998
H                -0.266902    2.355085    1.048207
O                -0.316571    0.262244    2.311411
H                -0.625646   -0.630776    2.527283
43
[Co-DIM(OH)] (I) triplet
Co                 0.019314    0.016202    0.209855
N                 0.265653   -1.901303    0.201698
N                 1.963421    0.024063    0.109640
N                -0.238985    2.008750    0.062270
N                -1.980929   -0.071371   -0.189693
C                 1.565086   -2.279584    0.173631
C                 2.489575   -1.219108   -0.004063
C                 2.793890    1.172888   -0.224560
C                 2.170292    2.502213    0.204118
C                 0.850418    2.832061   -0.491851
C                -1.564819    2.289372   -0.532312
C                -2.544885    1.277064    0.045362
C                -2.712351   -1.148419    0.507349
C                -2.152416   -2.514651    0.116275
C                -0.756899   -2.827493    0.666304
C                 1.965500   -3.720661    0.362898
C                 3.946450   -1.411954   -0.338056
H                 2.984740    1.214919   -1.312426
H                 3.778603    1.087127    0.256089
H                 2.008240    2.500442    1.292212
H                 2.889135    3.299782   -0.018904
H                 0.919962    2.624116   -1.566709
H                 0.606785    3.896901   -0.367508
H                -1.481826    2.161262   -1.618123
H                -1.885582    3.318946   -0.326476
H                -3.541144    1.380307   -0.403390
H                -2.629714    1.414496    1.127987
H                -3.782018   -1.092848    0.258114
H                -2.601972   -0.977794    1.583601
H                -2.839518   -3.283935    0.489665
H                -2.142157   -2.592995   -0.980882
H                -0.513043   -3.859647    0.386595
H                -0.809492   -2.803330    1.769619
H                 1.608398   -4.095341    1.332721
H                 3.048838   -3.854473    0.337277
H                 1.522069   -4.369885   -0.406440
H                 4.203200   -0.863861   -1.255587
H                 4.201569   -2.461721   -0.496754
H                 4.600397   -1.016700    0.453669
H                -2.062959   -0.259593   -1.192320
H                -0.305373    2.206272    1.064820
O                -0.230849    0.308625    2.338192
H                 0.578507    0.826120    2.475348
43
[Co-DIM(OH)] (I) AF-triplet
Co                -0.625998   -0.016955   -0.368556
N                -0.973327   -0.162945    1.621398
N                -0.683169    1.969852    0.152721
N                 1.326996    0.314592   -1.280930
N                 0.209699   -2.112276   -0.452710
C                -0.983213    1.017788    2.276246
C                -0.740308    2.181540    1.476877
C                -0.262330    3.011245   -0.772355
C                 1.176611    2.800931   -1.277720
C                 1.386181    1.532800   -2.109753
C                 1.669004   -0.916992   -2.013748
C                 1.557491   -2.091275   -1.046622
C                 0.118522   -2.898300    0.788965
C                -1.208599   -2.641468    1.509681
C                -1.211699   -1.382865    2.381583
C                -1.256423    1.061402    3.758402
C                -0.519101    3.556024    2.064491
H                 2.004484    0.424244   -0.524477
H                -0.436297   -2.513089   -1.132116
H                -0.339181    4.018628   -0.344463
H                -0.927674    2.983916   -1.647445
H                 1.866870    2.790452   -0.421447
H                 1.446707    3.661040   -1.904305
H                 2.357163    1.588159   -2.626555
H                 0.605168    1.449940   -2.875922
H                 2.680598   -0.868925   -2.443489
H                 0.951035   -1.025762   -2.834725
H                 2.277920   -1.946522   -0.231848
H                 1.808595   -3.034440   -1.553168
H                 0.951061   -2.594901    1.436505
H                 0.242734   -3.972502    0.579984
H                -1.426542   -3.495321    2.163567
H                -2.017770   -2.587065    0.767628
H                -0.441934   -1.504370    3.162500
H                -2.175583   -1.333186    2.913237
H                -1.292417    2.076362    4.157223
H                -0.494741    0.499314    4.318917
H                -2.219935    0.582357    3.984407
H                -1.282683    4.268064    1.719275
H                 0.452154    3.956935    1.743304
H                -0.528050    3.554323    3.155496
O                -1.777253   -0.540145   -1.881830
H                -2.528488    0.074384   -1.906277
43
[Co-DIM(OH)] (I) quintet
Co                -0.761488   -0.088866   -0.404942
N                -0.991879   -0.175435    1.629950
N                -0.854336    1.959291    0.127263
N                 1.245523    0.392359   -1.208039
N                 0.137155   -2.117485   -0.480269
C                -0.859858    1.008458    2.275395
C                -0.703619    2.160206    1.452091
C                -0.468654    2.988809   -0.819371
C                 1.005730    2.870433   -1.248935
C                 1.322241    1.603141   -2.044178
C                 1.659503   -0.828545   -1.922869
C                 1.525742   -2.020265   -0.980594
C                 0.003911   -2.930641    0.749471
C                -1.300692   -2.629008    1.494638
C                -1.221773   -1.389706    2.392871
C                -0.911462    1.047057    3.782076
C                -0.361632    3.527645    1.999695
H                 1.873848    0.522508   -0.413233
H                -0.430157   -2.553459   -1.208504
H                -0.640987    4.004563   -0.435665
H                -1.088092    2.877817   -1.720321
H                 1.648462    2.912300   -0.357478
H                 1.259520    3.734425   -1.877468
H                 2.324879    1.686525   -2.493443
H                 0.600922    1.483864   -2.862069
H                 2.692869   -0.754713   -2.293175
H                 0.994528   -0.947240   -2.786637
H                 2.177808   -1.858324   -0.114145
H                 1.849283   -2.944159   -1.479028
H                 0.852636   -2.687793    1.400103
H                 0.073933   -4.000326    0.505280
H                -1.549748   -3.489909    2.127705
H                -2.117337   -2.512781    0.766910
H                -0.417903   -1.556025    3.131294
H                -2.156181   -1.321890    2.976070
H                -0.871426    2.059750    4.187304
H                -0.086421    0.468112    4.223616
H                -1.839793    0.580891    4.143105
H                 0.552786    3.911971    1.526509
H                -0.194117    3.520744    3.078335
H                -1.154956    4.259240    1.784844
O                -1.888105   -0.060048   -2.017818
H                -2.194389   -0.978501   -2.104397
47
[Co-DIM(NO2)2]+ (III) singlet (N-bound)
Co                -0.041067   -0.001469   -0.044006
O                -2.175850   -1.029670   -1.586414
O                -2.229715    1.110369   -1.440437
O                 2.722097    0.102457    0.562013
O                 1.513471   -0.142486    2.317218
N                -1.120366   -0.183652    1.573361
N                -0.279126    1.911777    0.309833
N                 1.099895    0.207227   -1.637970
N                 0.116428   -1.935196   -0.398409
N                -1.684212    0.036523   -1.165305
N                 1.598853   -0.020604    1.090613
C                -1.413194    0.946298    2.121982
C                -1.037628    2.149689    1.325029
C                 0.096919    3.004631   -0.603904
C                 1.207494    2.648427   -1.584373
C                 0.919127    1.428033   -2.452292
C                 1.095874   -1.064406   -2.403883
C                 1.219294   -2.166602   -1.365457
C                 0.114060   -2.843562    0.769134
C                -1.210226   -2.698042    1.511188
C                -1.334656   -1.422344    2.334200
C                -2.030391    1.069749    3.477207
C                -1.568415    3.487155    1.727239
H                 2.027230    0.276233   -1.197738
H                -0.760530   -2.103483   -0.909651
H                 0.412431    3.867060   -0.010097
H                -0.809199    3.279034   -1.155364
H                 2.150808    2.492022   -1.045385
H                 1.342298    3.519641   -2.233562
H                 1.625118    1.382562   -3.289791
H                -0.098865    1.441234   -2.850815
H                 1.927022   -1.073133   -3.116074
H                 0.150121   -1.140974   -2.947824
H                 2.169676   -2.094025   -0.829294
H                 1.124514   -3.163673   -1.806610
H                 0.969095   -2.603610    1.407630
H                 0.229169   -3.869173    0.399619
H                -1.317223   -3.535162    2.208573
H                -2.035116   -2.763775    0.790280
H                -0.587522   -1.423261    3.137737
H                -2.325100   -1.386330    2.799042
H                -2.099375    2.109575    3.797470
H                -1.426517    0.506443    4.199770
H                -3.034971    0.626661    3.474530
H                -1.485888    4.223837    0.928101
H                -1.020058    3.848064    2.608283
H                -2.620147    3.384625    2.017321
47
[Co-DIM(NO2)2]+ (III) triplet (N-bound)
Co                -0.039103   -0.008177   -0.036005
O                -2.072018   -1.002500   -1.739471
O                -2.337555    1.068586   -1.229939
O                 2.719580    0.099436    0.607333
O                 1.459253   -0.119470    2.334464
N                -1.110708   -0.203319    1.535663
N                -0.257315    1.860843    0.302267
N                 1.104597    0.214750   -1.634325
N                 0.150058   -1.943856   -0.393657
N                -1.686353    0.021938   -1.147232
N                 1.586960   -0.016688    1.109594
C                -1.457283    1.025086    2.133507
C                -1.023849    2.136664    1.453879
C                 0.039897    2.954600   -0.601526
C                 1.114946    2.658473   -1.641110
C                 0.866016    1.408004   -2.474737
C                 1.154728   -1.066965   -2.383010
C                 1.281530   -2.155699   -1.332121
C                 0.136986   -2.851265    0.773751
C                -1.200442   -2.710966    1.490369
C                -1.363168   -1.419429    2.282938
C                -2.235869    1.028656    3.408770
C                -1.297552    3.555311    1.833877
H                 2.028084    0.329389   -1.197067
H                -0.707248   -2.127182   -0.931287
H                 0.335309    3.834867   -0.019919
H                -0.907058    3.211396   -1.102742
H                 2.091624    2.571055   -1.147367
H                 1.159598    3.526305   -2.306515
H                 1.561430    1.373783   -3.321318
H                -0.156722    1.369850   -2.860048
H                 2.002426   -1.059780   -3.075166
H                 0.224284   -1.172973   -2.947169
H                 2.216092   -2.056116   -0.773678
H                 1.221233   -3.158286   -1.766760
H                 0.979513   -2.602160    1.425098
H                 0.265359   -3.877190    0.410156
H                -1.312010   -3.535400    2.201532
H                -2.010480   -2.798886    0.754708
H                -0.667825   -1.413265    3.137278
H                -2.374976   -1.379594    2.703475
H                -2.361091    2.034933    3.806956
H                -1.721657    0.418232    4.161378
H                -3.228437    0.585493    3.252900
H                -1.775540    4.080500    0.997454
H                -0.358861    4.080756    2.054596
H                -1.950743    3.624950    2.702944
47
[Co-DIM(NO2)2] (II) doublet (N-bound)
Co                -0.048591    0.006863   -0.016559
O                -2.073224   -0.952656   -1.746373
O                -2.327090    1.123314   -1.289756
O                 2.709433    0.003318    0.618630
O                 1.483007   -0.129327    2.368032
N                -1.205746   -0.199940    1.519493
N                -0.180691    1.896143    0.376653
N                 1.130449    0.224379   -1.621341
N                 0.109624   -1.951438   -0.406725
N                -1.673159    0.080352   -1.160126
N                 1.569419   -0.058453    1.135411
C                -1.450992    0.983007    2.116584
C                -1.017527    2.129819    1.406754
C                 0.057406    2.966207   -0.587994
C                 1.173969    2.670479   -1.586386
C                 0.935722    1.432127   -2.445679
C                 1.145028   -1.047753   -2.380557
C                 1.234418   -2.162351   -1.348111
C                 0.087607   -2.874661    0.743722
C                -1.229045   -2.707436    1.496825
C                -1.326963   -1.420418    2.311907
C                -2.096500    1.033802    3.475009
C                -1.480229    3.528655    1.713602
H                 2.047732    0.304990   -1.167552
H                -0.753277   -2.103865   -0.941667
H                 0.318805    3.886523   -0.051649
H                -0.869441    3.169440   -1.145184
H                 2.131484    2.557640   -1.058921
H                 1.263896    3.541045   -2.245751
H                 1.644889    1.404758   -3.283138
H                -0.080648    1.419102   -2.852370
H                 1.991307   -1.068112   -3.076325
H                 0.212344   -1.120586   -2.947170
H                 2.169884   -2.093089   -0.785676
H                 1.165049   -3.153007   -1.811142
H                 0.945839   -2.654445    1.386969
H                 0.188146   -3.902620    0.372143
H                -1.342232   -3.546249    2.192779
H                -2.058331   -2.762960    0.778011
H                -0.545118   -1.433591    3.086018
H                -2.293259   -1.420811    2.830844
H                -2.185697    2.054667    3.849669
H                -1.495278    0.462186    4.195145
H                -3.096463    0.578016    3.462649
H                -1.976854    3.958696    0.833052
H                -0.634968    4.187885    1.955789
H                -2.188494    3.555051    2.543183
47
[Co-DIM(NO2)2] (II) doublet (N-bound)
Co                -0.051799    0.003348   -0.030612
O                -2.283265   -1.066166   -1.877216
O                -2.468767    1.063054   -1.742426
O                 2.958775    0.027234    0.661804
O                 1.845423   -0.290423    2.463595
N                -1.082331   -0.165247    1.622069
N                -0.350121    1.911310    0.304434
N                 1.181916    0.219482   -1.587515
N                 0.045642   -1.949996   -0.445775
N                -1.851243    0.026397   -1.413031
N                 1.837406   -0.119552    1.224635
C                -1.386488    0.964979    2.173559
C                -1.093999    2.155878    1.334314
C                -0.023278    2.987768   -0.637918
C                 1.183423    2.674724   -1.520269
C                 1.024127    1.437608   -2.402251
C                 1.164940   -1.036100   -2.372168
C                 1.185373   -2.175857   -1.364561
C                 0.009991   -2.879183    0.698229
C                -1.265311   -2.657779    1.509296
C                -1.251778   -1.406097    2.383519
C                -1.943878    1.101209    3.559023
C                -1.667234    3.495379    1.690196
H                 2.093949    0.270738   -1.114080
H                -0.817475   -2.082375   -0.989815
H                 0.167031    3.917073   -0.091464
H                -0.907994    3.140554   -1.269052
H                 2.081577    2.559727   -0.898276
H                 1.341781    3.547434   -2.163592
H                 1.781123    1.441958   -3.198138
H                 0.032595    1.412389   -2.866824
H                 2.018605   -1.083052   -3.059236
H                 0.237573   -1.060029   -2.953643
H                 2.106479   -2.142320   -0.773767
H                 1.109484   -3.154707   -1.853344
H                 0.900135   -2.700193    1.311101
H                 0.045963   -3.912394    0.327386
H                -1.409438   -3.513672    2.178038
H                -2.125038   -2.627822    0.826248
H                -0.413361   -1.459944    3.090573
H                -2.178245   -1.361713    2.966273
H                -1.924883    2.138795    3.897520
H                -1.358494    0.489204    4.254932
H                -2.980213    0.738223    3.593029
H                -1.846316    4.096843    0.795466
H                -0.975361    4.045158    2.343827
H                -2.611362    3.372848    2.228628
47
[Co-DIM(NO2)2] (II) quartet (N-bound)
Co                -0.189398   -0.026376   -0.124565
O                -2.259437   -1.084882   -2.058723
O                -2.313054    1.057216   -2.098248
O                 2.752110   -0.188259    0.815598
O                 1.514845    0.141767    2.531696
N                -1.285949   -0.152424    1.619244
N                -0.481742    1.981127    0.279096
N                 1.246041    0.201858   -1.649486
N                 0.022416   -2.077005   -0.520666
N                -1.809012    0.011445   -1.634278
N                 1.597599   -0.059271    1.301574
C                -1.406768    0.986311    2.210751
C                -1.150421    2.202840    1.356062
C                -0.132251    3.012969   -0.697670
C                 1.134907    2.669924   -1.502123
C                 1.078060    1.441272   -2.428463
C                 1.235375   -1.071179   -2.399408
C                 1.213051   -2.225123   -1.385794
C                -0.011116   -2.912114    0.694595
C                -1.301330   -2.657101    1.494379
C                -1.335265   -1.401852    2.377895
C                -1.699163    1.129141    3.673127
C                -1.666969    3.534787    1.813654
H                 2.124923    0.250690   -1.126424
H                -0.811953   -2.271865   -1.081676
H                 0.020409    3.979630   -0.205437
H                -0.983290    3.108248   -1.382666
H                 1.982941    2.554864   -0.812627
H                 1.346803    3.547846   -2.123549
H                 1.868353    1.523749   -3.188811
H                 0.114206    1.390956   -2.945439
H                 2.107312   -1.161391   -3.061193
H                 0.328787   -1.094110   -3.013655
H                 2.097115   -2.165689   -0.743352
H                 1.218892   -3.192629   -1.904660
H                 0.871149   -2.666863    1.296970
H                 0.048630   -3.976773    0.426429
H                -1.452371   -3.510808    2.165226
H                -2.152711   -2.641927    0.799814
H                -0.473655   -1.402307    3.059861
H                -2.240266   -1.425181    2.998593
H                -1.795006    2.171413    3.980978
H                -0.877121    0.663783    4.234275
H                -2.617285    0.588072    3.934908
H                -1.739205    4.242881    0.985415
H                -0.998917    3.952552    2.579433
H                -2.654629    3.414480    2.272063
47
[Co-DIM(NO2)2]- (I) AF-singlet (N-bound)
Co                -0.060460    0.011979   -0.012809
O                -2.293051   -1.114508   -1.940964
O                -2.515077    1.011584   -1.850933
O                 3.019198    0.028567    0.661196
O                 1.942083   -0.363727    2.467857
N                -1.158203   -0.178085    1.585759
N                -0.275631    1.912687    0.350767
N                 1.187600    0.235298   -1.582450
N                 0.042731   -1.957107   -0.440683
N                -1.868835   -0.005449   -1.502277
N                 1.905892   -0.176327    1.228444
C                -1.443634    1.009619    2.167032
C                -1.059939    2.155951    1.425471
C                -0.041081    2.973322   -0.616570
C                 1.146731    2.695873   -1.542264
C                 1.006972    1.442262   -2.405813
C                 1.178292   -1.024470   -2.356184
C                 1.191145   -2.166659   -1.348271
C                 0.011962   -2.883264    0.703072
C                -1.261856   -2.669182    1.520390
C                -1.269727   -1.396733    2.371570
C                -2.084167    1.067515    3.531705
C                -1.513061    3.557732    1.751232
H                 2.098730    0.300753   -1.112908
H                -0.814104   -2.096392   -0.990030
H                 0.145682    3.931076   -0.111957
H                -0.939211    3.116966   -1.242427
H                 2.068605    2.615428   -0.948122
H                 1.261480    3.561742   -2.205903
H                 1.753564    1.454390   -3.213722
H                 0.011040    1.395964   -2.860320
H                 2.034210   -1.080878   -3.041808
H                 0.254152   -1.053611   -2.943120
H                 2.106405   -2.125894   -0.748305
H                 1.137211   -3.144410   -1.845169
H                 0.900289   -2.693137    1.316149
H                 0.060019   -3.920936    0.341014
H                -1.386713   -3.523558    2.196956
H                -2.123719   -2.664798    0.837499
H                -0.434041   -1.458157    3.090584
H                -2.194148   -1.397095    2.965492
H                -2.185104    2.090585    3.899624
H                -1.480058    0.510435    4.261891
H                -3.081830    0.603571    3.533616
H                -2.032340    4.002330    0.890368
H                -0.662937    4.218356    1.978029
H                -2.199427    3.585086    2.600012
47
[Co-DIM(NO2)2]- (I) triplet (N-bound)
Co                -0.067603    0.011429   -0.015550
O                -2.288635   -1.098811   -1.941463
O                -2.528243    1.023323   -1.814075
O                 2.998095    0.032563    0.679409
O                 1.901924   -0.284541    2.489542
N                -1.175101   -0.178372    1.570844
N                -0.264493    1.907465    0.357755
N                 1.190139    0.232890   -1.584748
N                 0.039866   -1.962391   -0.445799
N                -1.855904    0.009310   -1.508799
N                 1.882807   -0.181159    1.239871
C                -1.443083    1.008365    2.165337
C                -1.060144    2.153288    1.424826
C                -0.037085    2.966232   -0.615080
C                 1.151275    2.692677   -1.540956
C                 1.013950    1.440540   -2.407022
C                 1.180379   -1.026741   -2.357705
C                 1.191457   -2.168870   -1.349392
C                 0.006704   -2.888509    0.697105
C                -1.266590   -2.671636    1.514324
C                -1.271977   -1.396796    2.361345
C                -2.060651    1.064684    3.540274
C                -1.522410    3.553623    1.742703
H                 2.098099    0.295980   -1.109101
H                -0.815489   -2.099238   -0.997726
H                 0.145710    3.925237   -0.111711
H                -0.937004    3.104050   -1.238972
H                 2.073057    2.612800   -0.946612
H                 1.264627    3.559964   -2.202995
H                 1.762548    1.453764   -3.213144
H                 0.019203    1.395968   -2.864700
H                 2.036682   -1.084802   -3.042836
H                 0.256552   -1.055190   -2.945258
H                 2.104386   -2.125476   -0.745903
H                 1.142251   -3.146784   -1.846620
H                 0.894957   -2.699243    1.310958
H                 0.054059   -3.926655    0.336126
H                -1.390989   -3.523832    2.193732
H                -2.129226   -2.668924    0.832411
H                -0.429509   -1.451396    3.072420
H                -2.191014   -1.397813    2.963311
H                -2.159357    2.088432    3.907328
H                -1.440570    0.512325    4.260774
H                -3.055853    0.595959    3.561368
H                -2.046192    3.989288    0.879941
H                -0.677507    4.222425    1.965203
H                -2.208456    3.579288    2.591977
47
[Co-DIM(NO2)2]- (I) AF-triplet (N-bound)
Co                 0.214390    0.048266    0.174163
O                -2.343053   -0.939080   -1.656968
O                -2.488487    1.184134   -1.460674
O                 3.257375   -0.254701    0.471376
O                 2.252450   -0.847985    2.266896
N                -0.949013   -0.130832    1.779702
N                -0.128943    2.012489    0.507239
N                 1.310227    0.237515   -1.651361
N                 0.065338   -1.999079   -0.437039
N                -1.815594    0.143935   -1.266551
N                 2.171473   -0.415943    1.091473
C                -1.456395    1.034645    2.203054
C                -1.107594    2.185253    1.410449
C                 0.118198    3.047134   -0.487506
C                 1.262212    2.702884   -1.453962
C                 1.033900    1.488772   -2.371970
C                 1.101506   -1.011600   -2.410292
C                 1.121499   -2.205092   -1.439975
C                 0.020342   -2.923963    0.703756
C                -1.189819   -2.609995    1.603067
C                -1.096003   -1.373647    2.521125
C                -2.306819    1.117922    3.447978
C                -1.844445    3.496906    1.498514
H                 2.274097    0.250932   -1.309675
H                -0.842304   -2.011266   -0.912996
H                 0.355909    4.008603   -0.005045
H                -0.794231    3.216900   -1.081273
H                 2.192876    2.547294   -0.888762
H                 1.419390    3.583053   -2.090121
H                 1.672902    1.572867   -3.265478
H                -0.009135    1.459782   -2.707929
H                 1.857872   -1.145587   -3.197075
H                 0.116756   -0.951379   -2.886835
H                 2.085510   -2.245182   -0.920600
H                 0.991440   -3.144984   -1.997360
H                 0.955101   -2.821876    1.266675
H                -0.051043   -3.967829    0.356990
H                -1.355568   -3.478613    2.253257
H                -2.078929   -2.512166    0.963579
H                -0.229360   -1.503716    3.189651
H                -1.991446   -1.368422    3.157787
H                -2.517556    2.148632    3.740613
H                -1.794815    0.631909    4.289456
H                -3.266694    0.595476    3.319295
H                -2.332718    3.708489    0.535532
H                -1.157754    4.333766    1.690863
H                -2.617405    3.500073    2.269672
47
[Co-DIM(NO2)2]- (I) quintet (N-bound)
Co                 0.065842    0.027578    0.053512
O                -2.277822   -1.023962   -1.804243
O                -2.480395    1.097601   -1.628446
O                 3.117767   -0.032603    0.598192
O                 2.098354   -0.709608    2.354584
N                -1.046333   -0.147213    1.728887
N                -0.226758    1.995092    0.424989
N                 1.284731    0.217071   -1.675683
N                 0.081766   -2.036371   -0.466309
N                -1.823601    0.067121   -1.356473
N                 2.026355   -0.288353    1.176708
C                -1.463250    1.045454    2.207395
C                -1.088706    2.196603    1.449088
C                 0.013173    3.029675   -0.565209
C                 1.168348    2.689825   -1.525917
C                 0.995671    1.451260   -2.426063
C                 1.172894   -1.053819   -2.416149
C                 1.198325   -2.216851   -1.410268
C                 0.039953   -2.916760    0.712007
C                -1.219765   -2.632147    1.552727
C                -1.207581   -1.387139    2.464176
C                -2.252167    1.115629    3.493539
C                -1.640355    3.578236    1.703359
H                 2.223200    0.280324   -1.272862
H                -0.797968   -2.125399   -0.983800
H                 0.252122    3.995949   -0.092435
H                -0.897608    3.197837   -1.165509
H                 2.098285    2.573542   -0.950027
H                 1.306382    3.559667   -2.180481
H                 1.662371    1.536132   -3.298421
H                -0.033943    1.388794   -2.795925
H                 1.975008   -1.171312   -3.158559
H                 0.212351   -1.049975   -2.943276
H                 2.133751   -2.192061   -0.839913
H                 1.142409   -3.178732   -1.940396
H                 0.945464   -2.740855    1.302965
H                 0.038504   -3.974204    0.403449
H                -1.388807   -3.500714    2.201972
H                -2.081021   -2.569111    0.871733
H                -0.385152   -1.503333    3.192071
H                -2.141752   -1.402565    3.045658
H                -2.415547    2.139464    3.835782
H                -1.722265    0.578677    4.292889
H                -3.234095    0.629553    3.390444
H                -2.128916    3.961366    0.795598
H                -0.838175    4.290889    1.947082
H                -2.375402    3.604443    2.510275
44
[Co-DIM(NO2)]2+ (III) singlet (N-bound)
Co                -0.187014   -0.026196   -0.112520
O                -1.685470   -0.513934   -2.282710
O                -2.721228    0.620599   -0.758061
N                -1.127848   -0.199620    1.592656
N                -0.394794    1.881870    0.246676
N                 1.131965    0.230336   -1.540245
N                 0.043177   -1.968655   -0.476231
N                -1.730574    0.036757   -1.183057
C                -1.290861    0.930661    2.195532
C                -0.996983    2.136022    1.358015
C                -0.190960    2.929968   -0.760357
C                 1.025039    2.692836   -1.648962
C                 0.980016    1.397472   -2.445344
C                 1.372742   -1.048865   -2.262125
C                 1.328406   -2.136088   -1.210383
C                -0.075310   -2.878914    0.689072
C                -1.418476   -2.673899    1.377161
C                -1.437770   -1.459645    2.293006
C                -1.758053    1.099640    3.601726
C                -1.453277    3.497264    1.773192
H                 1.968951    0.405421   -0.967419
H                -0.706832   -2.219558   -1.126892
H                -0.093629    3.900261   -0.268328
H                -1.103940    2.946444   -1.371636
H                 1.941254    2.718642   -1.044722
H                 1.073012    3.529055   -2.353854
H                 1.803175    1.370502   -3.167969
H                 0.036199    1.279010   -2.984472
H                 2.339441   -1.007539   -2.772325
H                 0.574894   -1.172056   -2.996715
H                 2.141405   -2.012025   -0.487834
H                 1.380106   -3.138298   -1.646349
H                 0.757852   -2.666575    1.366968
H                 0.024845   -3.905736    0.320397
H                -1.635775   -3.548095    1.998963
H                -2.213981   -2.599583    0.624314
H                -0.695605   -1.588280    3.090694
H                -2.421962   -1.360726    2.759943
H                -1.209841    1.922411    4.072770
H                -1.626298    0.189527    4.187856
H                -2.823117    1.372144    3.597606
H                -2.074705    3.926347    0.978072
H                -0.587340    4.157976    1.909342
H                -2.026813    3.465471    2.699458
44
[Co-DIM(NO2)]2+ (III) triplet (N-bound)
Co                 0.009810   -0.012120    0.009162
O                -2.114460   -0.770846   -1.922907
O                -2.676319    1.045135   -0.903661
N                -0.940993   -0.186254    1.703868
N                -0.217691    1.896577    0.361792
N                 1.216797    0.198203   -1.565019
N                 0.067417   -1.947255   -0.460175
N                -1.867348    0.132773   -1.100123
C                -1.325403    0.946305    2.201181
C                -1.041357    2.122751    1.337207
C                 0.060690    2.965636   -0.605579
C                 1.236817    2.669184   -1.525100
C                 1.050188    1.425420   -2.381690
C                 1.203664   -1.053801   -2.371848
C                 1.213552   -2.192157   -1.377808
C                -0.002093   -2.903195    0.668720
C                -1.255494   -2.659224    1.496481
C                -1.164886   -1.450668    2.422118
C                -2.001190    1.118806    3.519265
C                -1.701642    3.438254    1.566209
H                 2.136669    0.257418   -1.109117
H                -0.795418   -2.034558   -1.016514
H                 0.251144    3.891482   -0.054085
H                -0.855129    3.102631   -1.196357
H                 2.164124    2.582005   -0.944064
H                 1.345940    3.531329   -2.190373
H                 1.804926    1.393556   -3.175853
H                 0.056793    1.389778   -2.838980
H                 2.071335   -1.070583   -3.037678
H                 0.283810   -1.054381   -2.962037
H                 2.129736   -2.189153   -0.779947
H                 1.094330   -3.166920   -1.860656
H                 0.909066   -2.789654    1.264663
H                -0.019136   -3.912197    0.240609
H                -1.425853   -3.531977    2.134411
H                -2.122684   -2.561142    0.831106
H                -0.328231   -1.576072    3.121008
H                -2.089959   -1.375511    2.997783
H                -1.780259    2.108359    3.928006
H                -1.683071    0.353718    4.230203
H                -3.089538    1.041771    3.381303
H                -2.130454    3.792193    0.621213
H                -0.956667    4.178389    1.889289
H                -2.487513    3.368344    2.318886
44
[Co-DIM(NO2)]+ (II) doublet (N-bound)
Co                -0.116833   -0.012022   -0.074320
O                -2.184855   -1.032359   -1.953255
O                -2.595918    1.012379   -1.457357
N                -1.025831   -0.182930    1.654183
N                -0.333916    1.887772    0.306369
N                 1.215810    0.223482   -1.536633
N                 0.071164   -1.957754   -0.452918
N                -1.860426    0.012440   -1.326328
C                -1.312925    0.948893    2.214150
C                -1.030999    2.139097    1.366792
C                -0.079382    2.954696   -0.666245
C                 1.136364    2.690062   -1.550183
C                 1.043703    1.421342   -2.390423
C                 1.280551   -1.039564   -2.315858
C                 1.265322   -2.172569   -1.305737
C                -0.022716   -2.902352    0.678133
C                -1.313561   -2.659139    1.454087
C                -1.270404   -1.442328    2.373103
C                -1.879505    1.118672    3.590051
C                -1.579290    3.490120    1.713848
H                 2.119713    0.325192   -1.063932
H                -0.754203   -2.103517   -1.049879
H                 0.052899    3.910329   -0.150019
H                -0.979923    3.027282   -1.289743
H                 2.047053    2.653617   -0.936594
H                 1.234608    3.546951   -2.225610
H                 1.822147    1.421581   -3.163811
H                 0.066626    1.342118   -2.878387
H                 2.174055   -1.061070   -2.949416
H                 0.388446   -1.081345   -2.948234
H                 2.153674   -2.129746   -0.665856
H                 1.225271   -3.153560   -1.793124
H                 0.854824   -2.758759    1.318952
H                -0.000312   -3.927607    0.287042
H                -1.515543   -3.530359    2.086618
H                -2.148524   -2.566209    0.746808
H                -0.464019   -1.567772    3.108416
H                -2.214269   -1.374653    2.922342
H                -1.499050    2.040487    4.040566
H                -1.624098    0.275884    4.235647
H                -2.974478    1.200286    3.537711
H                -2.085673    3.917785    0.840880
H                -0.764650    4.172793    1.990657
H                -2.286905    3.434709    2.542416
44
[Co-DIM(NO2)]+ (II) quartet (N-bound)
Co                -0.571268   -0.106286   -0.308647
O                -2.408302   -1.221504   -2.221080
O                -2.243847    0.878467   -2.646512
N                -1.234974   -0.172916    1.664813
N                -0.728013    1.944683    0.169501
N                 1.146227    0.251075   -1.529290
N                 0.015432   -2.125373   -0.532377
N                -1.924237   -0.097134   -1.938208
C                -1.320957    0.970041    2.249872
C                -1.099826    2.190190    1.375991
C                -0.425239    2.956370   -0.839216
C                 0.937300    2.718395   -1.515406
C                 1.062316    1.457354   -2.375703
C                 1.362079   -1.018804   -2.258919
C                 1.314246   -2.162315   -1.244736
C                -0.023550   -2.895144    0.731735
C                -1.350304   -2.664152    1.471901
C                -1.389929   -1.439442    2.391755
C                -1.617329    1.173959    3.703037
C                -1.326306    3.532729    2.005286
H                 1.937614    0.375863   -0.893095
H                -0.705713   -2.497252   -1.155021
H                -0.434083    3.969383   -0.429130
H                -1.210596    2.878208   -1.598980
H                 1.730304    2.719669   -0.754604
H                 1.113825    3.584159   -2.164042
H                 1.959757    1.532583   -3.005820
H                 0.191634    1.346661   -3.028824
H                 2.321650   -1.016362   -2.791619
H                 0.555713   -1.123392   -2.993213
H                 2.103807   -2.020053   -0.498077
H                 1.474036   -3.128290   -1.738655
H                 0.821156   -2.564276    1.347395
H                 0.112162   -3.963970    0.519990
H                -1.549728   -3.535338    2.105864
H                -2.167242   -2.606642    0.739255
H                -0.587095   -1.513956    3.136877
H                -2.340962   -1.428115    2.936404
H                -0.931845    1.915912    4.126743
H                -1.541511    0.243697    4.268098
H                -2.634253    1.575201    3.812349
H                -1.336650    4.345470    1.278911
H                -0.540361    3.726253    2.747130
H                -2.281114    3.526741    2.543180
44
[Co-DIM(NO2)] (I) AF-singlet (N-bound)
Co                -0.223138    0.005822   -0.108055
O                -2.182657   -1.160546   -2.022729
O                -2.488840    0.948797   -1.823016
N                -1.039106   -0.178566    1.630572
N                -0.297793    1.879434    0.323280
N                 1.173930    0.240870   -1.555383
N                 0.053675   -1.963297   -0.440998
N                -1.824059   -0.064071   -1.505576
C                -1.348747    1.002412    2.210681
C                -1.001458    2.144669    1.447217
C                -0.089963    2.946372   -0.650114
C                 1.093576    2.699570   -1.587541
C                 0.997872    1.425034   -2.420691
C                 1.263055   -1.031806   -2.307815
C                 1.260380   -2.150232   -1.278106
C                -0.006630   -2.877728    0.713701
C                -1.310030   -2.658642    1.477261
C                -1.317124   -1.412218    2.360621
C                -1.968703    1.054378    3.582728
C                -1.388192    3.553153    1.817142
H                 2.067306    0.359824   -1.071377
H                -0.758093   -2.165332   -1.037543
H                 0.082788    3.904229   -0.145480
H                -0.999835    3.064285   -1.260303
H                 2.027450    2.673379   -1.007040
H                 1.160986    3.554500   -2.271086
H                 1.768605    1.424534   -3.204109
H                 0.016440    1.343098   -2.899436
H                 2.159603   -1.058692   -2.939201
H                 0.376065   -1.103132   -2.945302
H                 2.141001   -2.070001   -0.630002
H                 1.263541   -3.139155   -1.753784
H                 0.860577   -2.678816    1.355040
H                 0.061415   -3.915867    0.359247
H                -1.492844   -3.524746    2.124161
H                -2.137350   -2.609642    0.755141
H                -0.570055   -1.547851    3.160405
H                -2.295173   -1.356531    2.857024
H                -2.003406    2.069807    3.981894
H                -1.392203    0.438081    4.285900
H                -2.992901    0.653121    3.580681
H                -1.947306    4.027059    0.998847
H                -0.503039    4.180447    1.998439
H                -2.015598    3.586345    2.709616
44
[Co-DIM(NO2)] (I) triplet (N-bound)
Co                -0.163205    0.004763   -0.074775
O                -2.223595   -1.144586   -1.993005
O                -2.467901    0.979594   -1.896051
N                -1.164225   -0.183042    1.581995
N                -0.299117    1.891788    0.328713
N                 1.204554    0.234816   -1.550327
N                 0.053313   -1.961044   -0.434185
N                -1.835517   -0.035655   -1.525081
C                -1.396542    1.003038    2.190963
C                -1.028637    2.147461    1.438789
C                -0.077956    2.954452   -0.643684
C                 1.117952    2.698542   -1.563914
C                 1.022531    1.427510   -2.404035
C                 1.253908   -1.034589   -2.313253
C                 1.241275   -2.164532   -1.295211
C                -0.006660   -2.886365    0.712747
C                -1.299568   -2.672050    1.496293
C                -1.310723   -1.408988    2.356898
C                -1.961359    1.056767    3.586780
C                -1.432054    3.553807    1.800390
H                 2.111538    0.338388   -1.087175
H                -0.776333   -2.131669   -1.016796
H                 0.091621    3.913616   -0.139186
H                -0.976971    3.077612   -1.269529
H                 2.043302    2.662802   -0.970300
H                 1.203264    3.554245   -2.244584
H                 1.788192    1.433714   -3.192339
H                 0.038549    1.347197   -2.877476
H                 2.138926   -1.077451   -2.959818
H                 0.355320   -1.080411   -2.936642
H                 2.134110   -2.113134   -0.660996
H                 1.213834   -3.147185   -1.782737
H                 0.867750   -2.699597    1.348260
H                 0.051997   -3.921465    0.347797
H                -1.449893   -3.530888    2.161221
H                -2.142820   -2.651484    0.791389
H                -0.499957   -1.491461    3.102936
H                -2.250869   -1.392509    2.924530
H                -2.008970    2.075704    3.975741
H                -1.339025    0.466052    4.273541
H                -2.971994    0.624635    3.631249
H                -1.982692    4.019140    0.971133
H                -0.556339    4.191227    1.992531
H                -2.074992    3.583583    2.682115
44
[Co-DIM(NO2)] (I) AF-triplet (N-bound)
Co                -0.768293   -0.046715   -0.329843
O                -2.041905   -1.334058   -2.641636
O                -2.238579    0.798878   -2.777694
N                -1.249912   -0.173111    1.613237
N                -0.758388    1.906507    0.159175
N                 1.068331    0.271534   -1.491712
N                -0.054820   -2.084138   -0.500816
N                -1.824030   -0.199137   -2.143245
C                -1.310849    1.011062    2.251211
C                -1.070072    2.167290    1.437843
C                -0.439954    2.957179   -0.799625
C                 0.922601    2.741533   -1.482814
C                 1.049969    1.476228   -2.336712
C                 1.336621   -0.988690   -2.202173
C                 1.256416   -2.123480   -1.182649
C                -0.108663   -2.892658    0.732571
C                -1.417483   -2.654446    1.494088
C                -1.423240   -1.402775    2.376864
C                -1.595037    1.060326    3.729259
C                -1.168055    3.581293    1.956282
H                 1.805461    0.396313   -0.795908
H                -0.757561   -2.440016   -1.153668
H                -0.433855    3.953751   -0.343776
H                -1.212227    2.960557   -1.581886
H                 1.714445    2.737586   -0.719410
H                 1.105662    3.605523   -2.134409
H                 1.970510    1.532537   -2.938715
H                 0.201602    1.390620   -3.023684
H                 2.321834   -0.984568   -2.690601
H                 0.568849   -1.113236   -2.972720
H                 2.029527   -1.975541   -0.418919
H                 1.435309   -3.093958   -1.664855
H                 0.744439   -2.601840    1.358095
H                 0.005983   -3.959695    0.491089
H                -1.603137   -3.517051    2.145592
H                -2.248519   -2.608497    0.775409
H                -0.620632   -1.502035    3.126185
H                -2.368029   -1.378793    2.941227
H                -1.549468    2.068925    4.142089
H                -0.871941    0.439242    4.276365
H                -2.589296    0.644716    3.949716
H                -1.861271    4.168416    1.339066
H                -0.194895    4.090396    1.910433
H                -1.523428    3.626377    2.986585
44
[Co-DIM(NO2)] (I) quintet (N-bound)
Co                -0.604320   -0.048415   -0.274466
O                -2.156860   -1.306942   -2.486182
O                -2.315040    0.829946   -2.609871
N                -1.338706   -0.179518    1.607847
N                -0.737766    1.936927    0.159653
N                 1.132262    0.255880   -1.528350
N                -0.009555   -2.095442   -0.505034
N                -1.876340   -0.177342   -2.009756
C                -1.388788    1.021126    2.233823
C                -1.098538    2.174939    1.437187
C                -0.374989    2.986872   -0.777447
C                 0.965211    2.725717   -1.493882
C                 1.042385    1.465654   -2.366145
C                 1.330826   -1.013964   -2.252614
C                 1.277674   -2.151418   -1.230175
C                -0.047762   -2.873082    0.750157
C                -1.376205   -2.665193    1.493716
C                -1.449509   -1.410330    2.374386
C                -1.708187    1.072616    3.705364
C                -1.185063    3.586426    1.965980
H                 1.926653    0.377448   -0.897103
H                -0.742276   -2.443286   -1.128146
H                -0.303687    3.970230   -0.297207
H                -1.154958    3.062235   -1.551145
H                 1.774569    2.689517   -0.749649
H                 1.161782    3.590572   -2.140460
H                 1.917130    1.530720   -3.030980
H                 0.147817    1.374093   -2.991212
H                 2.285658   -1.030892   -2.796177
H                 0.516406   -1.118172   -2.977381
H                 2.078550   -2.013844   -0.493821
H                 1.426472   -3.122304   -1.720848
H                 0.790307   -2.536831    1.373336
H                 0.103716   -3.941169    0.536031
H                -1.541887   -3.531326    2.145861
H                -2.196522   -2.653740    0.761291
H                -0.646431   -1.473522    3.129074
H                -2.396693   -1.441435    2.936493
H                -1.688608    2.081854    4.118744
H                -0.989007    0.463911    4.272075
H                -2.700285    0.640377    3.902676
H                -1.821728    4.200320    1.314491
H                -0.195607    4.066430    1.980456
H                -1.598078    3.636706    2.974324
47
[Co-DIM(NO2)(H2O))]2+ (III) Singlet (N-bound)
Co                -0.082486   -0.007099   -0.056188
O                -2.346049   -1.010497   -1.305138
O                -2.034719    1.082709   -1.687343
N                -1.129959   -0.186319    1.583716
N                -0.334717    1.909802    0.295338
N                 1.119658    0.194116   -1.607998
N                 0.075273   -1.950228   -0.412991
N                -1.680637    0.027927   -1.157416
C                -1.436219    0.943229    2.125730
C                -1.091281    2.147248    1.311755
C                 0.082353    3.000491   -0.601463
C                 1.261805    2.636691   -1.495485
C                 1.024512    1.438121   -2.406677
C                 1.081847   -1.060361   -2.404369
C                 1.168680   -2.186641   -1.391172
C                 0.107292   -2.851042    0.762325
C                -1.189343   -2.705277    1.549262
C                -1.289060   -1.422693    2.363963
C                -2.030798    1.070484    3.490553
C                -1.625692    3.483393    1.710347
H                 2.042390    0.219346   -1.161975
H                -0.808957   -2.142189   -0.897726
H                 0.355200    3.867735    0.006037
H                -0.785176    3.267058   -1.214116
H                 2.153493    2.451420   -0.880691
H                 1.470321    3.514231   -2.115850
H                 1.795397    1.392483   -3.184429
H                 0.042475    1.470473   -2.882825
H                 1.915142   -1.077325   -3.113464
H                 0.136106   -1.090034   -2.953276
H                 2.122548   -2.152261   -0.854337
H                 1.048986   -3.171264   -1.852838
H                 0.984295   -2.608488    1.370667
H                 0.212557   -3.877933    0.393716
H                -1.261742   -3.534990    2.259720
H                -2.041452   -2.784205    0.863393
H                -0.503627   -1.408364    3.132025
H                -2.254799   -1.393689    2.878123
H                -2.105086    2.112225    3.803286
H                -1.413502    0.517466    4.209101
H                -3.031826    0.618960    3.502923
H                -1.580038    4.204341    0.893496
H                -1.051999    3.867992    2.564948
H                -2.665221    3.371930    2.037751
O                 1.526424    0.021264    1.159028
H                 2.001701    0.872386    1.080857
H                 2.199001   -0.662410    0.972580
47
[Co-DIM(NO2)(H2O)]2+ (III) triplet (N-bound)
Co                 0.070042    0.030693    0.029744
O                -2.174053   -0.929801   -1.770674
O                -2.559631    1.100945   -1.173055
N                -0.962666   -0.140677    1.687004
N                -0.247689    1.939754    0.337787
N                 1.214746    0.235623   -1.588840
N                 0.104406   -1.913001   -0.434322
N                -1.829105    0.101915   -1.149515
C                -1.354325    0.990307    2.177796
C                -1.079706    2.163231    1.305565
C                 0.037500    3.010523   -0.624211
C                 1.207979    2.706389   -1.549267
C                 1.008939    1.459960   -2.400775
C                 1.158620   -1.019066   -2.391017
C                 1.205435   -2.162224   -1.400806
C                 0.070961   -2.860188    0.700398
C                -1.178318   -2.631729    1.541477
C                -1.124545   -1.396440    2.435308
C                -2.014305    1.169613    3.504794
C                -1.752068    3.475180    1.524015
H                 2.156078    0.298179   -1.183513
H                -0.785389   -1.991368   -0.954561
H                 0.237502    3.932611   -0.068920
H                -0.877312    3.158804   -1.212697
H                 2.138486    2.616597   -0.973808
H                 1.317013    3.566485   -2.217228
H                 1.738008    1.435841   -3.218889
H                 0.001807    1.416559   -2.825867
H                 1.993874   -1.040853   -3.097230
H                 0.213155   -1.017016   -2.939571
H                 2.148692   -2.171450   -0.846714
H                 1.059618   -3.133337   -1.884359
H                 0.987235   -2.724594    1.283367
H                 0.063848   -3.874562    0.284204
H                -1.311972   -3.492557    2.204010
H                -2.056184   -2.579650    0.885099
H                -0.274763   -1.469570    3.128296
H                -2.042714   -1.346563    3.025006
H                -1.797650    2.165554    3.900052
H                -1.675204    0.416492    4.219032
H                -3.103516    1.078389    3.386340
H                -2.195881    3.809825    0.578526
H                -1.012222    4.228933    1.826535
H                -2.529031    3.407692    2.286216
O                 1.842229   -0.194142    1.294205
H                 1.605000   -0.618128    2.139320
H                 2.510146   -0.788968    0.904616
47
[Co-DIM(NO2)(H2O)]+ (II) doublet (N-bound)
Co                -0.078033   -0.002283   -0.032835
O                -2.270031   -1.053148   -1.857111
O                -2.462537    1.073194   -1.679872
N                -1.082103   -0.166848    1.640665
N                -0.338852    1.905945    0.321351
N                 1.201014    0.209696   -1.556980
N                 0.044746   -1.952723   -0.428176
N                -1.838542    0.032726   -1.379159
C                -1.392779    0.964254    2.185231
C                -1.093276    2.152858    1.342728
C                -0.004350    2.982686   -0.618197
C                 1.208772    2.667155   -1.489792
C                 1.051762    1.432380   -2.373558
C                 1.179757   -1.044148   -2.349786
C                 1.181016   -2.189335   -1.350230
C                 0.016573   -2.874673    0.723071
C                -1.261682   -2.660815    1.530402
C                -1.259788   -1.407886    2.401952
C                -1.968973    1.108664    3.561613
C                -1.672835    3.491955    1.686456
H                 2.122505    0.262591   -1.114018
H                -0.818850   -2.094093   -0.969467
H                 0.183009    3.910599   -0.068474
H                -0.883783    3.137399   -1.256076
H                 2.102574    2.550282   -0.860604
H                 1.376297    3.538999   -2.131690
H                 1.812174    1.431555   -3.165157
H                 0.061678    1.405621   -2.840009
H                 2.036435   -1.092071   -3.031805
H                 0.254750   -1.051688   -2.934444
H                 2.104821   -2.183164   -0.760746
H                 1.087654   -3.162908   -1.845656
H                 0.906867   -2.684415    1.333188
H                 0.061840   -3.909053    0.357409
H                -1.402085   -3.516109    2.200370
H                -2.119546   -2.637714    0.844916
H                -0.434366   -1.465882    3.125660
H                -2.193573   -1.362429    2.972560
H                -1.914540    2.142233    3.909035
H                -1.425851    0.466943    4.264100
H                -3.020857    0.791060    3.568716
H                -1.858221    4.081773    0.785156
H                -0.980181    4.052752    2.329797
H                -2.613357    3.370230    2.230984
O                 1.851584   -0.126583    1.371099
H                 2.286106    0.707941    1.122645
H                 2.410130   -0.813311    0.967618
47
[Co-DIM(NO2)(H2O)]+ (II) quartet (N-bound)
Co                 0.068305   -0.015888    0.050275
O                -2.178556   -0.845017   -1.864267
O                -2.489981    1.195064   -1.290157
N                -1.034457   -0.155767    1.792657
N                -0.234031    1.985938    0.472835
N                 1.322402    0.200239   -1.629580
N                 0.061782   -2.045683   -0.485268
N                -1.783222    0.167650   -1.229312
C                -1.413009    0.978095    2.268635
C                -1.128790    2.167808    1.382311
C                 0.046290    3.015976   -0.526862
C                 1.236076    2.673492   -1.434426
C                 1.073056    1.458364   -2.364399
C                 1.186619   -1.049939   -2.411577
C                 1.172812   -2.238195   -1.440142
C                 0.029709   -2.936059    0.689398
C                -1.209068   -2.643190    1.555104
C                -1.144533   -1.431418    2.501612
C                -2.086402    1.207894    3.588342
C                -1.896711    3.443947    1.540479
H                 2.273619    0.238152   -1.256823
H                -0.818697   -2.135260   -1.001255
H                 0.240692    3.973395   -0.026165
H                -0.860738    3.143999   -1.132571
H                 2.139521    2.536446   -0.823093
H                 1.409496    3.554457   -2.063104
H                 1.768567    1.545257   -3.210714
H                 0.054785    1.414829   -2.766015
H                 1.995244   -1.158407   -3.145485
H                 0.231816   -1.000551   -2.944565
H                 2.108707   -2.268775   -0.869745
H                 1.077145   -3.182720   -1.991773
H                 0.951198   -2.776405    1.261612
H                 0.007615   -3.987904    0.370034
H                -1.384795   -3.516811    2.193249
H                -2.084753   -2.546151    0.898547
H                -0.259146   -1.522388    3.145832
H                -2.029356   -1.446770    3.146643
H                -1.668718    2.099971    4.068586
H                -1.972775    0.353282    4.257809
H                -3.157209    1.395631    3.429621
H                -2.468254    3.617119    0.617955
H                -1.209264    4.291281    1.658301
H                -2.584773    3.415491    2.386483
O                 1.920564   -0.304637    1.300300
H                 2.397302    0.531317    1.145592
H                 2.476988   -0.976948    0.867965
46
[Co-DIM(NO2)(OH)]+ (III) singlet (N-bound)
Co                -0.043278   -0.003352   -0.057761
O                -2.147467   -1.004806   -1.701203
O                -2.281170    1.115287   -1.425589
N                -1.077435   -0.162586    1.589697
N                -0.280000    1.916418    0.289027
N                 1.135986    0.207954   -1.619895
N                 0.089066   -1.942979   -0.431224
N                -1.692509    0.048011   -1.200331
C                -1.368219    0.969916    2.135281
C                -1.022213    2.164822    1.313322
C                 0.078043    3.000438   -0.638836
C                 1.213395    2.656231   -1.595985
C                 0.969949    1.418395   -2.451129
C                 1.165700   -1.061550   -2.385325
C                 1.231126   -2.168348   -1.348167
C                 0.068885   -2.851425    0.730787
C                -1.231686   -2.664931    1.503983
C                -1.271166   -1.401577    2.353682
C                -1.960986    1.106656    3.502230
C                -1.557593    3.505804    1.704644
H                 2.033060    0.290993   -1.131919
H                -0.770609   -2.108194   -0.970467
H                 0.359665    3.886252   -0.062410
H                -0.826331    3.237217   -1.211014
H                 2.152561    2.531005   -1.041127
H                 1.339071    3.520536   -2.256536
H                 1.697284    1.375206   -3.270752
H                -0.038060    1.411732   -2.876204
H                 2.026167   -1.075882   -3.062145
H                 0.243357   -1.128054   -2.969867
H                 2.154097   -2.099095   -0.765328
H                 1.162788   -3.162580   -1.801986
H                 0.941022   -2.629633    1.351500
H                 0.147708   -3.881706    0.362465
H                -1.362867   -3.511115    2.186491
H                -2.076611   -2.673520    0.803088
H                -0.472983   -1.436004    3.107887
H                -2.226496   -1.348147    2.885554
H                -1.984399    2.147132    3.828172
H                -1.375262    0.516640    4.217002
H                -2.984163    0.707410    3.507341
H                -1.555875    4.207207    0.869365
H                -0.953183    3.922005    2.522467
H                -2.581519    3.394358    2.076904
O                 1.538707   -0.096306    0.959203
H                 1.371110    0.438010    1.752784
46
[Co-DIM(NO2)(HO)]+ (III) triplet (N-bound)
Co                 0.062425   -0.012125    0.020351
O                -2.097364   -0.999508   -1.771988
O                -2.341283    1.094982   -1.375243
N                -1.187896   -0.207309    1.684708
N                -0.257497    1.877315    0.381112
N                 1.242388    0.225903   -1.725577
N                 0.154110   -1.925389   -0.433273
N                -1.697456    0.048465   -1.214843
C                -1.410747    0.934923    2.229469
C                -1.056313    2.112633    1.369994
C                 0.048325    2.951662   -0.580194
C                 1.179393    2.658732   -1.568042
C                 0.983288    1.453152   -2.493209
C                 1.204308   -1.061994   -2.444604
C                 1.278237   -2.152420   -1.376577
C                 0.096493   -2.842216    0.727756
C                -1.233946   -2.686258    1.474451
C                -1.345352   -1.472928    2.400907
C                -1.947737    1.166335    3.606952
C                -1.639045    3.461865    1.645621
H                 2.165793    0.314566   -1.296815
H                -0.717814   -2.042897   -0.970959
H                 0.305101    3.856648   -0.018972
H                -0.880231    3.152019   -1.128147
H                 2.128054    2.541372   -1.027088
H                 1.273319    3.558250   -2.186123
H                 1.673732    1.519494   -3.344683
H                -0.039810    1.411579   -2.881891
H                 2.030880   -1.151853   -3.159498
H                 0.255836   -1.123480   -2.987051
H                 2.213389   -2.081726   -0.812919
H                 1.196711   -3.153333   -1.814271
H                 0.952784   -2.630484    1.373508
H                 0.187527   -3.868015    0.349867
H                -1.376323   -3.575609    2.097685
H                -2.053069   -2.667972    0.743305
H                -0.561678   -1.518573    3.169266
H                -2.313502   -1.494568    2.912940
H                -1.403126    1.987274    4.086945
H                -1.870902    0.267605    4.221688
H                -3.002817    1.466162    3.543993
H                -2.186706    3.799467    0.755711
H                -0.840566    4.191432    1.832486
H                -2.316283    3.442400    2.500118
O                 1.564697   -0.151349    1.076811
H                 1.557336    0.609613    1.684002
46
[Co-DIM(NO2)(OH)] (II) doublet (N-bound, ligand reduced)
Co                -0.072714    0.010168   -0.032968
O                -1.782984   -0.656426   -2.190073
O                -2.593109    0.934761   -1.009316
N                -1.177255   -0.169524    1.541066
N                -0.219340    1.901525    0.327985
N                 1.188301    0.238271   -1.578649
N                 0.062677   -1.955970   -0.461697
N                -1.676101    0.121075   -1.211174
C                -1.367308    1.014964    2.160255
C                -0.969257    2.154692    1.420409
C                -0.103986    2.916718   -0.712051
C                 1.068602    2.693722   -1.666351
C                 0.993749    1.399383   -2.467879
C                 1.330488   -1.043646   -2.308007
C                 1.286727   -2.154334   -1.272773
C                -0.028128   -2.896924    0.669515
C                -1.308780   -2.659501    1.460980
C                -1.272480   -1.397260    2.319619
C                -1.938869    1.068292    3.552952
C                -1.393505    3.560054    1.756940
H                 2.049769    0.389376   -1.048458
H                -0.735473   -2.124607   -1.079242
H                 0.016671    3.907057   -0.258997
H                -1.036247    2.941311   -1.300418
H                 2.014607    2.713399   -1.107149
H                 1.087881    3.533309   -2.370953
H                 1.770036    1.388753   -3.244775
H                 0.019776    1.289407   -2.956234
H                 2.265865   -1.059887   -2.879144
H                 0.487632   -1.129468   -2.997120
H                 2.144498   -2.085612   -0.597953
H                 1.282917   -3.144095   -1.744584
H                 0.849983   -2.737939    1.302412
H                 0.003295   -3.923385    0.280333
H                -1.465238   -3.513530    2.130196
H                -2.163685   -2.622348    0.771155
H                -0.418017   -1.469615    3.014232
H                -2.180196   -1.373250    2.935065
H                -1.975090    2.086290    3.944313
H                -1.325108    0.467543    4.237849
H                -2.954246    0.648254    3.586288
H                -2.009344    3.972553    0.945593
H                -0.526796    4.226122    1.868887
H                -1.981786    3.603368    2.674896
O                 1.480932   -0.150760    1.044221
H                 1.247302    0.371558    1.828480
46
[Co-DIM(NO2)(OH)] (II) doublet (N-bound, metal reduced)
Co                 0.087497    0.074311    0.097143
O                -2.305759   -0.910159   -1.746637
O                -2.534309    1.197191   -1.450219
N                -0.977925   -0.083044    1.720316
N                -0.265889    1.977846    0.387442
N                 1.242339    0.280058   -1.525992
N                 0.044004   -1.880384   -0.396405
N                -1.840188    0.169566   -1.279497
C                -1.380299    1.044838    2.216867
C                -1.099275    2.215108    1.351870
C                 0.032331    3.047251   -0.567436
C                 1.231879    2.745518   -1.461653
C                 1.066467    1.502825   -2.333242
C                 1.147214   -0.962412   -2.330151
C                 1.139481   -2.131187   -1.356963
C                -0.002315   -2.841405    0.717178
C                -1.221295   -2.568187    1.595620
C                -1.109808   -1.327707    2.483354
C                -2.032274    1.216227    3.559388
C                -1.778589    3.535663    1.559244
H                 2.178072    0.307846   -1.113758
H                -0.841590   -1.947583   -0.915227
H                 0.205971    3.986857   -0.029724
H                -0.862942    3.182411   -1.189215
H                 2.141312    2.644825   -0.853476
H                 1.373176    3.614084   -2.114787
H                 1.801027    1.509542   -3.149917
H                 0.062891    1.469446   -2.771152
H                 1.974291   -1.032790   -3.047294
H                 0.201632   -0.926905   -2.880756
H                 2.078895   -2.164864   -0.796069
H                 1.001212   -3.087262   -1.878195
H                 0.924182   -2.736613    1.292164
H                -0.049156   -3.865190    0.319904
H                -1.371684   -3.424832    2.262320
H                -2.113240   -2.487762    0.959404
H                -0.216170   -1.415161    3.118430
H                -1.983133   -1.284401    3.140733
H                -1.896121    2.236626    3.926470
H                -1.605693    0.523166    4.290024
H                -3.111247    1.018811    3.491560
H                -2.224980    3.864223    0.612314
H                -1.054951    4.303758    1.863956
H                -2.563678    3.471767    2.314852
O                 1.889594   -0.164605    1.227372
H                 1.589821   -0.759237    1.931802
47
[Co-DIM(NO2)2]+ (III) singlet (O-bound)
Co                 0.058209   -0.135359   -0.177153
N                -2.620046   -0.279454   -1.374233
N                 2.446883    0.360192    1.465074
N                -0.967415   -0.315334    1.463195
N                -0.221351    1.762874    0.156538
N                 1.289846    0.085525   -1.719373
N                 0.112554   -2.075911   -0.604917
O                -1.371107    0.077266   -1.473218
O                 1.604060   -0.484603    0.942165
C                -1.286565    0.811770    2.003540
C                -0.980660    2.002047    1.171460
C                 0.135228    2.849061   -0.767950
C                 1.319191    2.546164   -1.679974
C                 1.145064    1.306559   -2.544505
C                 1.246840   -1.162886   -2.522703
C                 1.247612   -2.311553   -1.534775
C                 0.098330   -3.028419    0.529961
C                -1.153702   -2.830869    1.370712
C                -1.153974   -1.562308    2.217235
C                -1.891130    0.947571    3.366599
C                -1.540400    3.344048    1.527611
H                 2.214020    0.129581   -1.282207
H                -0.748393   -2.232044   -1.134755
H                 0.357764    3.748431   -0.186240
H                -0.753564    3.054071   -1.379015
H                 2.237654    2.452601   -1.090068
H                 1.436025    3.413915   -2.338043
H                 1.912131    1.278176   -3.327728
H                 0.159601    1.278204   -3.015502
H                 2.103526   -1.204400   -3.202998
H                 0.320769   -1.150398   -3.104432
H                 2.166102   -2.310835   -0.940827
H                 1.135211   -3.281194   -2.030069
H                 1.006969   -2.865902    1.114120
H                 0.120615   -4.044562    0.118364
H                -1.236054   -3.671565    2.068087
H                -2.034841   -2.852683    0.721085
H                -0.337952   -1.611043    2.950874
H                -2.096053   -1.503829    2.770731
H                -1.828326    1.976656    3.724951
H                -1.375762    0.289439    4.073785
H                -2.947876    0.647501    3.339219
H                -1.698904    3.954219    0.635390
H                -0.844048    3.874410    2.192559
H                -2.491025    3.228873    2.055319
O                -2.964466   -0.849816   -0.350834
O                 2.285539    1.545601    1.221745
47
[Co-DIM(NO2)2]+ (III) triplet (O-bound)
Co                -0.019879   -0.014651   -0.047076
N                -2.554561   -0.455242   -1.935444
N                 2.876815   -0.102586    1.285576
N                -1.052751   -0.186109    1.617174
N                -0.332194    1.907273    0.278435
N                 1.142660    0.188663   -1.638173
N                 0.116741   -1.954827   -0.436656
O                -1.760586    0.341569   -1.321838
O                 1.603616   -0.206739    1.396807
C                -1.366747    0.948773    2.151276
C                -1.090708    2.137673    1.299682
C                -0.023722    2.974637   -0.683317
C                 1.155859    2.651401   -1.593551
C                 0.965285    1.406771   -2.453493
C                 1.130881   -1.073507   -2.416939
C                 1.222641   -2.189932   -1.396668
C                 0.107191   -2.875014    0.718142
C                -1.165971   -2.686548    1.535980
C                -1.186934   -1.425073    2.391696
C                -1.927173    1.087886    3.528907
C                -1.692287    3.459527    1.646794
H                 2.052925    0.250899   -1.145907
H                -0.778744   -2.057762   -0.949548
H                 0.190623    3.895731   -0.133820
H                -0.926984    3.135781   -1.285200
H                 2.072935    2.547780   -0.999317
H                 1.288395    3.513414   -2.255157
H                 1.720797    1.382706   -3.248590
H                -0.028039    1.373886   -2.909777
H                 1.970222   -1.082927   -3.120152
H                 0.189226   -1.124486   -2.970986
H                 2.167217   -2.142658   -0.847333
H                 1.113232   -3.179390   -1.852656
H                 1.006463   -2.689714    1.312171
H                 0.148006   -3.898222    0.324895
H                -1.266717   -3.535079    2.220240
H                -2.034562   -2.698381    0.865422
H                -0.354974   -1.441415    3.108259
H                -2.121149   -1.388005    2.960504
H                -1.951981    2.130500    3.848327
H                -1.319118    0.505704    4.230881
H                -2.946589    0.679265    3.557638
H                -1.798571    4.096162    0.766718
H                -1.052531    3.970836    2.380149
H                -2.673269    3.309223    2.108030
O                -2.318342   -1.671737   -1.842562
O                 3.326292    0.151200    0.155857
47
[Co-DIM(NO2)2] (II) doublet (O-bound)
Co                -0.034128   -0.018894   -0.047165
N                -2.622831   -0.531145   -2.069302
N                 3.012869   -0.059542    1.297676
N                -1.036579   -0.183678    1.626901
N                -0.355154    1.889069    0.276577
N                 1.163723    0.199498   -1.616308
N                 0.074546   -1.962607   -0.446612
O                -1.850357    0.266886   -1.452640
O                 1.760302   -0.240829    1.409315
C                -1.348867    0.947348    2.171875
C                -1.090994    2.133485    1.312059
C                -0.073248    2.954024   -0.693039
C                 1.133300    2.659464   -1.581473
C                 0.997246    1.406759   -2.444815
C                 1.157715   -1.058342   -2.395032
C                 1.197031   -2.193042   -1.383008
C                 0.056089   -2.898481    0.691754
C                -1.198697   -2.677921    1.534507
C                -1.169156   -1.421543    2.401500
C                -1.887248    1.094633    3.563771
C                -1.687607    3.466137    1.654210
H                 2.073604    0.265469   -1.134760
H                -0.803451   -2.081571   -0.974724
H                 0.091348    3.901306   -0.169590
H                -0.968666    3.068944   -1.319368
H                 2.038670    2.576936   -0.965521
H                 1.263399    3.526283   -2.239079
H                 1.762914    1.411278   -3.232775
H                 0.011657    1.361917   -2.920374
H                 2.009243   -1.098089   -3.085754
H                 0.228878   -1.097420   -2.974304
H                 2.130485   -2.159090   -0.810806
H                 1.111688   -3.174241   -1.866303
H                 0.962518   -2.733643    1.284141
H                 0.073256   -3.929053    0.311449
H                -1.321133   -3.530900    2.211358
H                -2.076201   -2.654759    0.874680
H                -0.310678   -1.467826    3.086391
H                -2.077117   -1.382231    3.012845
H                -1.840977    2.132255    3.900247
H                -1.311263    0.469960    4.255436
H                -2.932413    0.758371    3.606456
H                -1.920200    4.034777    0.749971
H                -0.982841    4.054385    2.258764
H                -2.603946    3.335966    2.236491
O                -2.402421   -1.758637   -1.909352
O                 3.428928    0.289071    0.163721
47
[Co-DIM(NO2)2] (II) quartet (O-bound)
Co                -0.041074   -0.039641   -0.093126
N                -2.573290   -0.434022   -2.073920
N                 2.861465   -0.124685    1.372548
N                -1.148565   -0.165094    1.654263
N                -0.369208    1.971088    0.308912
N                 1.258459    0.176156   -1.721731
N                 0.091358   -2.086817   -0.515430
O                -1.726227    0.331714   -1.501874
O                 1.598368   -0.310371    1.399219
C                -1.358300    0.977177    2.210836
C                -1.126275    2.179318    1.328623
C                -0.106906    2.979467   -0.720580
C                 1.112652    2.647911   -1.597938
C                 1.026342    1.403384   -2.502935
C                 1.217280   -1.104394   -2.452807
C                 1.240436   -2.249561   -1.427076
C                 0.066756   -2.942120    0.684515
C                -1.196568   -2.668748    1.523705
C                -1.203783   -1.414541    2.412480
C                -1.766605    1.143304    3.644325
C                -1.781278    3.481107    1.684104
H                 2.159396    0.254861   -1.237770
H                -0.777028   -2.227443   -1.042286
H                 0.048625    3.962589   -0.261535
H                -1.004218    3.046009   -1.350640
H                 2.004067    2.562058   -0.961835
H                 1.266040    3.519174   -2.245628
H                 1.774180    1.491934   -3.305153
H                 0.037725    1.329926   -2.967690
H                 2.056914   -1.203725   -3.154703
H                 0.282785   -1.137329   -3.024792
H                 2.156438   -2.190279   -0.828100
H                 1.223301   -3.221571   -1.939076
H                 0.971032   -2.736240    1.266716
H                 0.081737   -4.003674    0.395870
H                -1.338589   -3.522082    2.197340
H                -2.066533   -2.642345    0.853772
H                -0.335486   -1.429522    3.086492
H                -2.101601   -1.430800    3.043854
H                -1.850724    2.192584    3.932722
H                -1.021982    0.653053    4.285596
H                -2.726851    0.641960    3.824565
H                -1.875789    4.130330    0.810647
H                -1.185524    4.002243    2.446439
H                -2.773729    3.301393    2.111377
O                -2.476655   -1.656505   -1.832637
O                 3.342008    0.315735    0.305902
47
[Co-DIM(NO2)2]- (I) AF-singlet (O-bound)
Co                -0.053944   -0.002297   -0.022142
N                -2.372108   -0.918102   -1.977869
N                 2.994850    0.040198    0.859824
N                -1.124296   -0.191511    1.593663
N                -0.283503    1.897840    0.333780
N                 1.198122    0.224494   -1.585782
N                 0.031220   -1.968916   -0.456578
O                -1.856248    0.161994   -1.538281
O                 1.862611   -0.304287    1.333720
C                -1.416389    0.996527    2.172077
C                -1.062320    2.141319    1.413005
C                -0.099659    2.939927   -0.665091
C                 1.098913    2.691972   -1.584638
C                 1.008221    1.421001   -2.426565
C                 1.190550   -1.034254   -2.363706
C                 1.176982   -2.184902   -1.368214
C                 0.018449   -2.906462    0.681436
C                -1.217517   -2.683355    1.550097
C                -1.185208   -1.406074    2.392806
C                -2.030845    1.057917    3.548129
C                -1.540389    3.537416    1.725184
H                 2.114946    0.303476   -1.134704
H                -0.826056   -2.122146   -0.996938
H                 0.040929    3.919587   -0.189350
H                -1.004549    3.024898   -1.294455
H                 2.022626    2.661142   -0.989200
H                 1.179995    3.548332   -2.265376
H                 1.771032    1.437765   -3.218820
H                 0.023995    1.339774   -2.900235
H                 2.056222   -1.094202   -3.036424
H                 0.276505   -1.045889   -2.966093
H                 2.088682   -2.169996   -0.762243
H                 1.106969   -3.155678   -1.876336
H                 0.933033   -2.737289    1.260020
H                 0.035356   -3.940085    0.305911
H                -1.312156   -3.533847    2.236396
H                -2.110156   -2.682283    0.908253
H                -0.310955   -1.460170    3.067231
H                -2.074581   -1.407294    3.037150
H                -2.149431    2.083339    3.903651
H                -1.399422    0.526032    4.273886
H                -3.016574    0.570225    3.575090
H                -2.092166    3.954016    0.870590
H                -0.700003    4.220696    1.917740
H                -2.205052    3.563901    2.590950
O                -3.364813   -0.775352   -2.720828
O                 3.947651    0.000037    1.665651
47
[Co-DIM(NO2)2]- (I) triplet (O-bound)
Co                -0.063865   -0.016905   -0.041139
N                -2.727324   -0.586964   -2.068864
N                 3.010454    0.279095    1.357744
N                -1.129602   -0.204675    1.570660
N                -0.282368    1.876279    0.317102
N                 1.175634    0.202857   -1.607173
N                 0.051397   -1.977560   -0.455468
O                -1.886029    0.228119   -1.585000
O                 1.884877   -0.297406    1.439809
C                -1.406500    0.983215    2.159640
C                -1.057373    2.125746    1.398099
C                -0.086991    2.920407   -0.678549
C                 1.118573    2.667476   -1.587237
C                 1.017556    1.405208   -2.442110
C                 1.171577   -1.054011   -2.384178
C                 1.183174   -2.198343   -1.380186
C                 0.031510   -2.920952    0.674400
C                -1.210666   -2.697399    1.535008
C                -1.181117   -1.418395    2.374045
C                -1.997797    1.043955    3.545284
C                -1.532033    3.522590    1.710304
H                 2.080698    0.266815   -1.118480
H                -0.820838   -2.095569   -0.991304
H                 0.054215    3.896679   -0.196669
H                -0.986680    3.010809   -1.313892
H                 2.033389    2.613765   -0.980363
H                 1.219644    3.530153   -2.257266
H                 1.792951    1.415683   -3.222548
H                 0.039856    1.348007   -2.934374
H                 2.031402   -1.106353   -3.065528
H                 0.251314   -1.082950   -2.978448
H                 2.108818   -2.173865   -0.794106
H                 1.108094   -3.173987   -1.878712
H                 0.943444   -2.765005    1.262787
H                 0.045175   -3.952586    0.292515
H                -1.311559   -3.546362    2.222287
H                -2.097580   -2.693679    0.885702
H                -0.304957   -1.464972    3.046218
H                -2.069073   -1.418976    3.020060
H                -2.109800    2.069840    3.901928
H                -1.354177    0.512211    4.260421
H                -2.983023    0.556429    3.589315
H                -2.084263    3.939917    0.856447
H                -0.690782    4.204899    1.902609
H                -2.195891    3.548440    2.576838
O                -2.464601   -1.812140   -1.921895
O                 3.469375    0.432413    0.191280
47
[Co-DIM(NO2)2]- (I) AF-triplet (O-bound)
Co                 0.023421   -0.001915    0.016362
N                -2.385432   -0.795691   -1.838233
N                 3.018697   -0.065860    0.827716
N                -1.076732   -0.172353    1.687829
N                -0.257646    1.962000    0.389620
N                 1.312321    0.213486   -1.669299
N                 0.031915   -2.071236   -0.507459
O                -1.696435    0.219956   -1.478886
O                 1.861824   -0.443419    1.227285
C                -1.425352    1.014893    2.210234
C                -1.112572    2.166142    1.407715
C                -0.055881    2.981473   -0.627703
C                 1.145040    2.689173   -1.545419
C                 1.055456    1.441038   -2.440768
C                 1.198453   -1.054032   -2.418012
C                 1.170502   -2.233616   -1.431205
C                 0.024660   -2.949897    0.674064
C                -1.189448   -2.662576    1.575289
C                -1.133271   -1.401980    2.460321
C                -2.059025    1.108394    3.576718
C                -1.735221    3.521452    1.634289
H                 2.247070    0.271325   -1.261969
H                -0.837765   -2.207795   -1.025168
H                 0.102653    3.972544   -0.175063
H                -0.960412    3.071230   -1.255458
H                 2.059220    2.622125   -0.937965
H                 1.264383    3.559426   -2.203453
H                 1.775023    1.534531   -3.269865
H                 0.053703    1.355449   -2.875187
H                 2.020906   -1.183960   -3.136421
H                 0.257382   -1.022251   -2.977648
H                 2.085669   -2.230819   -0.829439
H                 1.124657   -3.183682   -1.983531
H                 0.957004   -2.775961    1.222084
H                 0.006506   -4.008510    0.368893
H                -1.309535   -3.521211    2.248414
H                -2.090792   -2.622068    0.946817
H                -0.244678   -1.475090    3.112775
H                -2.009239   -1.423666    3.125602
H                -2.211287    2.140953    3.898526
H                -1.418414    0.617468    4.323048
H                -3.029431    0.590762    3.609465
H                -2.254938    3.852008    0.723451
H                -0.974364    4.285657    1.852997
H                -2.462748    3.519015    2.448934
O                -3.414367   -0.533109   -2.489361
O                 3.918037   -0.130366    1.685432
47
[Co-DIM(NO2)2]- (I) quintet (O-bound)
Co                -0.038822   -0.009353   -0.026756
N                -2.291309   -0.845272   -1.998135
N                 2.940111   -0.085692    0.851754
N                -1.128750   -0.172873    1.677430
N                -0.338647    1.959883    0.343631
N                 1.280359    0.200680   -1.685454
N                 0.058441   -2.078403   -0.509772
O                -1.776213    0.200138   -1.465528
O                 1.760306   -0.291526    1.307564
C                -1.439273    1.027331    2.215061
C                -1.101910    2.178101    1.437419
C                -0.122868    2.982209   -0.662285
C                 1.074987    2.677484   -1.584253
C                 0.992720    1.417588   -2.465980
C                 1.219935   -1.075121   -2.423604
C                 1.210681   -2.236530   -1.417355
C                 0.062925   -2.924194    0.697685
C                -1.181882   -2.664434    1.566104
C                -1.183247   -1.400094    2.448335
C                -2.073250    1.104405    3.583531
C                -1.584473    3.571910    1.760710
H                 2.206847    0.289498   -1.264059
H                -0.798514   -2.257038   -1.036750
H                 0.054316    3.971165   -0.211276
H                -1.023521    3.090710   -1.295226
H                 1.991350    2.620106   -0.978708
H                 1.190341    3.539675   -2.253433
H                 1.702637    1.512938   -3.302540
H                -0.011981    1.309846   -2.888400
H                 2.060001   -1.187140   -3.124172
H                 0.289233   -1.080100   -3.000993
H                 2.119431   -2.202202   -0.806798
H                 1.189056   -3.198741   -1.949003
H                 0.975642   -2.694427    1.258055
H                 0.096149   -3.989170    0.419265
H                -1.298140   -3.523944    2.238567
H                -2.066437   -2.649898    0.912636
H                -0.317298   -1.458719    3.134099
H                -2.080641   -1.445508    3.085250
H                -2.183711    2.129278    3.943815
H                -1.459912    0.559272    4.315224
H                -3.065513    0.628506    3.594692
H                -2.107921    4.000928    0.894279
H                -0.744557    4.247875    1.981591
H                -2.272980    3.597210    2.607940
O                -3.265342   -0.630597   -2.741619
O                 3.851164   -0.176320    1.693833
44
[Co-DIM(NO2)]2+ (III) singlet (O-bound)
Co                -0.071412   -0.047689   -0.150761
N                -2.677681   -0.159260   -1.340454
N                -1.071666   -0.231482    1.503045
N                -0.384356    1.862056    0.162992
N                 1.284417    0.200048   -1.555173
N                 0.158553   -1.985601   -0.496117
O                -1.384936    0.007653   -1.473065
C                -1.323762    0.896626    2.078712
C                -1.056071    2.102718    1.236802
C                -0.118013    2.902868   -0.840333
C                 1.163685    2.662954   -1.630200
C                 1.159496    1.379205   -2.444129
C                 1.442340   -1.072751   -2.308382
C                 1.409407   -2.179464   -1.277873
C                 0.059501   -2.894490    0.671980
C                -1.292838   -2.723635    1.348511
C                -1.376511   -1.479383    2.219603
C                -1.887572    1.017871    3.455171
C                -1.616709    3.417360    1.668809
H                 2.138014    0.330087   -0.996458
H                -0.622839   -2.215591   -1.117680
H                -0.051437    3.876745   -0.352570
H                -0.976658    2.910765   -1.523037
H                 2.030772    2.671653   -0.956588
H                 1.275046    3.507342   -2.318188
H                 2.004966    1.364843   -3.141196
H                 0.231698    1.265369   -3.011514
H                 2.378265   -1.059413   -2.874617
H                 0.598144   -1.152305   -2.999562
H                 2.252822   -2.093702   -0.585458
H                 1.414241   -3.173724   -1.734423
H                 0.884811   -2.658954    1.351743
H                 0.185620   -3.920379    0.307965
H                -1.473299   -3.583953    2.000876
H                -2.084926   -2.712003    0.589642
H                -0.664124   -1.562676    3.051320
H                -2.379916   -1.393191    2.648886
H                -1.812557    2.039429    3.830093
H                -1.366650    0.336957    4.136953
H                -2.946529    0.721634    3.438686
H                -1.670325    4.140259    0.855150
H                -0.998549    3.826802    2.479639
H                -2.622027    3.259229    2.074828
O                -3.132262   -0.402362   -0.248334
44
[Co-DIM(NO2)]2+ (III) triplet (O-bound)
Co                -0.231689   -0.028628   -0.177224
N                -2.394247   -0.433549   -2.285347
N                -1.068242   -0.189518    1.601346
N                -0.443580    1.885034    0.208872
N                 1.266530    0.246374   -1.484142
N                 0.091188   -1.961453   -0.510736
O                -1.925259    0.256281   -1.293076
C                -1.268163    0.945969    2.191246
C                -1.008340    2.145625    1.340544
C                -0.227078    2.914446   -0.811051
C                 1.061812    2.709376   -1.602457
C                 1.110274    1.409295   -2.390940
C                 1.521231   -1.032176   -2.204986
C                 1.412350   -2.131336   -1.173481
C                -0.125433   -2.909533    0.604867
C                -1.446916   -2.635343    1.310103
C                -1.376246   -1.460127    2.277346
C                -1.748516    1.114871    3.591010
C                -1.439085    3.511798    1.768355
H                 2.072129    0.426826   -0.871863
H                -0.640100   -2.107802   -1.224075
H                -0.208323    3.901162   -0.343822
H                -1.090774    2.863440   -1.486284
H                 1.928570    2.767009   -0.931370
H                 1.136677    3.541301   -2.309859
H                 1.967507    1.414198   -3.074273
H                 0.195894    1.251046   -2.970314
H                 2.508974   -0.999180   -2.674054
H                 0.751116   -1.134459   -2.972943
H                 2.187871   -2.033531   -0.407409
H                 1.469735   -3.127616   -1.623472
H                 0.719498   -2.819776    1.294880
H                -0.121185   -3.917639    0.174336
H                -1.718271   -3.517944    1.897587
H                -2.240275   -2.473264    0.568885
H                -0.598551   -1.640003    3.029503
H                -2.334761   -1.353934    2.792635
H                -1.191299    1.929122    4.067489
H                -1.636772    0.202175    4.176594
H                -2.807827    1.408562    3.574575
H                -2.048870    3.966422    0.979593
H                -0.556390    4.147621    1.916582
H                -2.013924    3.479951    2.693828
O                -1.780312   -1.451014   -2.599534
44
[Co-DIM(NO2)]+ (II) doublet (O-bound)
Co                -0.088640   -0.008200   -0.103826
N                -2.458220   -0.444946   -2.208707
N                -1.072585   -0.177604    1.584840
N                -0.318612    1.897859    0.275076
N                 1.289310    0.223012   -1.520652
N                 0.108090   -1.948898   -0.465148
O                -1.740734    0.338159   -1.503211
C                -1.343769    0.953998    2.153717
C                -1.034378    2.149594    1.321999
C                -0.022775    2.963419   -0.687503
C                 1.227581    2.692196   -1.521207
C                 1.163473    1.428235   -2.371935
C                 1.355849   -1.036240   -2.305750
C                 1.309077   -2.175118   -1.302768
C                -0.006913   -2.890271    0.665736
C                -1.322719   -2.661858    1.404595
C                -1.327365   -1.433242    2.307582
C                -1.914353    1.113626    3.528981
C                -1.572962    3.503084    1.676174
H                 2.180320    0.306578   -1.020521
H                -0.719901   -2.075492   -1.066760
H                 0.092101    3.919548   -0.168094
H                -0.894993    3.043594   -1.350622
H                 2.110349    2.647500   -0.868511
H                 1.360653    3.551498   -2.187634
H                 1.976178    1.428587   -3.109346
H                 0.208580    1.355899   -2.901054
H                 2.261592   -1.064202   -2.921822
H                 0.476493   -1.065083   -2.956631
H                 2.191339   -2.150552   -0.652901
H                 1.261820   -3.152106   -1.797959
H                 0.850388   -2.738620    1.332393
H                 0.036589   -3.916849    0.279053
H                -1.523964   -3.528521    2.043739
H                -2.140125   -2.595234    0.674697
H                -0.547334   -1.539720    3.073921
H                -2.290361   -1.367860    2.823624
H                -1.573332    2.052498    3.974542
H                -1.622761    0.283877    4.177168
H                -3.012147    1.143929    3.478757
H                -2.015886    3.972076    0.790705
H                -0.761459    4.155254    2.026868
H                -2.330828    3.437602    2.458702
O                -2.234709   -1.670854   -2.089722
44
[Co-DIM(NO2)]+ (II) quartet (O-bound)
Co                -0.716548   -0.203388   -0.573527
N                -2.885726   -0.647244   -2.437489
N                -1.237688   -0.240109    1.470863
N                -0.919133    1.864338   -0.052946
N                 1.209866    0.336248   -1.366032
N                 0.161122   -2.165661   -0.564199
O                -1.857900    0.115749   -2.282408
C                -1.322470    0.902103    2.059836
C                -1.046183    2.110675    1.201260
C                -0.617234    2.878574   -1.054316
C                 0.854818    2.798875   -1.491186
C                 1.230734    1.523883   -2.244381
C                 1.655495   -0.899250   -2.049740
C                 1.554300   -2.059611   -1.065998
C                 0.045206   -2.920836    0.706534
C                -1.339951   -2.736990    1.332954
C                -1.471765   -1.489473    2.207974
C                -1.643991    1.111056    3.508000
C                -0.943897    3.447044    1.878823
H                 1.848490    0.510853   -0.586937
H                -0.391109   -2.662483   -1.266313
H                -0.844693    3.889976   -0.705321
H                -1.253881    2.664860   -1.919587
H                 1.502322    2.916352   -0.611518
H                 1.044435    3.649900   -2.155310
H                 2.232089    1.639717   -2.683191
H                 0.522070    1.341946   -3.059693
H                 2.684062   -0.799821   -2.420877
H                 0.990462   -1.059989   -2.906338
H                 2.200308   -1.855273   -0.204710
H                 1.885440   -2.995654   -1.531155
H                 0.817326   -2.542616    1.386351
H                 0.251629   -3.983474    0.524526
H                -1.553161   -3.597425    1.977405
H                -2.100886   -2.725690    0.542647
H                -0.753235   -1.548352    3.035638
H                -2.475688   -1.463076    2.649142
H                -0.719698    1.356054    4.049986
H                -2.088989    0.224563    3.962758
H                -2.323056    1.962024    3.626178
H                -0.461921    4.195240    1.247793
H                -0.372087    3.346112    2.807539
H                -1.946038    3.803548    2.152668
O                -3.166281   -1.355716   -1.458089
44
[Co-DIM(NO2)] (I) AF-singlet (O-bound)
C                 2.874539   -1.446600   -0.465594
C                 3.345390   -0.634339   -1.529214
N                 1.635026   -1.138964   -0.023339
N                 2.552423    0.418136   -1.831416
C                 4.609974   -0.909884   -2.300809
H                 5.326192   -0.080035   -2.209896
H                 5.105117   -1.823915   -1.968099
H                 4.391460   -1.020333   -3.371934
C                 3.679403   -2.542404    0.183452
H                 3.233462   -3.532250    0.006543
H                 4.710364   -2.565882   -0.174457
H                 3.706487   -2.401391    1.272567
Co                 0.838371    0.360928   -0.947385
N                 0.280739    2.211397   -1.534780
N                -0.878156    0.377607    0.086199
C                -1.169841    2.350279   -1.266180
H                -1.485926    3.399308   -1.321662
H                -1.704356    1.776524   -2.030266
C                -1.422705    1.752708    0.109047
H                -2.491462    1.753104    0.359244
H                -0.884208    2.323773    0.875104
C                 2.785418    1.151756   -3.069838
H                 3.859165    1.255140   -3.266921
H                 2.359715    0.586719   -3.917324
C                 0.658457    2.593993   -2.910843
H                 0.173615    1.887043   -3.591563
H                 0.279508    3.602725   -3.127004
C                 1.091423   -1.871877    1.115934
H                 1.567962   -1.523009    2.047665
H                 1.322000   -2.942439    1.033111
C                -0.909156   -0.287772    1.400473
H                -0.269963    0.277513    2.090423
H                -1.935360   -0.267642    1.794450
C                -0.422604   -1.728997    1.265863
H                -0.721119   -2.287830    2.160793
H                -0.928041   -2.192914    0.407228
C                 2.175172    2.554831   -3.072770
H                 2.430825    3.028368   -4.028379
H                 2.633838    3.159971   -2.277023
H                 0.759576    2.861991   -0.906749
H                -1.461923   -0.171397   -0.560059
O                -0.041992   -0.525904   -2.762371
N                -1.139583   -1.115597   -3.021674
O                -2.013509   -1.095488   -2.119505
44
[Co-DIM(NO2)] (I) triplet (O-bound)
Co                -0.090419    0.013317   -0.081157
N                -2.486616   -0.506667   -2.275062
N                -1.153964   -0.175375    1.531401
N                -0.247838    1.900069    0.316189
N                 1.300023    0.238407   -1.529987
N                 0.101052   -1.944285   -0.455394
O                -1.738406    0.293101   -1.631836
C                -1.405697    1.009112    2.137900
C                -1.013973    2.155383    1.401502
C                -0.023120    2.948714   -0.669719
C                 1.210889    2.706053   -1.542134
C                 1.158818    1.435304   -2.385964
C                 1.350908   -1.026076   -2.301898
C                 1.298658   -2.165200   -1.295621
C                -0.007632   -2.886676    0.672695
C                -1.318255   -2.662591    1.424030
C                -1.338028   -1.405487    2.292824
C                -2.020324    1.058144    3.512538
C                -1.434800    3.560436    1.747662
H                 2.197531    0.326466   -1.045289
H                -0.725983   -2.071851   -1.057060
H                 0.099263    3.923387   -0.181752
H                -0.903062    3.033846   -1.331215
H                 2.111595    2.679676   -0.911379
H                 1.314763    3.562120   -2.219798
H                 1.961703    1.443981   -3.136335
H                 0.199012    1.351550   -2.905495
H                 2.250316   -1.074456   -2.928071
H                 0.466640   -1.053532   -2.946714
H                 2.183023   -2.140714   -0.647480
H                 1.258971   -3.141748   -1.795098
H                 0.851761   -2.730821    1.337156
H                 0.040807   -3.916817    0.291671
H                -1.495712   -3.523992    2.078988
H                -2.142354   -2.627318    0.697795
H                -0.550273   -1.502865    3.061186
H                -2.293889   -1.380993    2.832947
H                -2.072553    2.075082    3.906177
H                -1.429018    0.457204    4.217446
H                -3.035978    0.635526    3.517197
H                -1.979778    4.015509    0.908841
H                -0.566719    4.206357    1.945399
H                -2.088356    3.591062    2.621532
O                -2.247568   -1.733848   -2.131645
44
[Co-DIM(NO2)] (I) AF-triplet (O-bound)
Co                -0.784624   -0.059725   -0.476514
N                -2.469462   -0.876450   -2.787720
N                -1.261050   -0.187277    1.482632
N                -0.917070    1.905297   -0.004131
N                 1.167305    0.306080   -1.392711
N                -0.003280   -2.103949   -0.584020
O                -1.538927   -0.052242   -2.481371
C                -1.331404    0.999196    2.115872
C                -1.076981    2.153575    1.304610
C                -0.511670    2.941849   -0.943297
C                 0.953171    2.785978   -1.391491
C                 1.240646    1.527639   -2.214400
C                 1.504795   -0.925808   -2.127482
C                 1.354815   -2.103282   -1.169701
C                -0.093175   -2.884941    0.668152
C                -1.435657   -2.666225    1.372940
C                -1.487255   -1.408501    2.244672
C                -1.669905    1.058517    3.582480
C                -0.959776    3.551495    1.862148
H                 1.839178    0.407862   -0.630286
H                -0.646677   -2.521385   -1.257495
H                -0.650904    3.952614   -0.541915
H                -1.145095    2.860004   -1.837828
H                 1.608618    2.803218   -0.508617
H                 1.213516    3.655425   -2.009031
H                 2.236943    1.609232   -2.676365
H                 0.504847    1.427593   -3.019857
H                 2.526447   -0.893700   -2.533557
H                 0.801565   -1.016207   -2.961986
H                 2.068036   -1.980533   -0.345790
H                 1.583128   -3.050377   -1.676489
H                 0.723857   -2.554618    1.321438
H                 0.063811   -3.953346    0.458713
H                -1.632875   -3.526654    2.024214
H                -2.237078   -2.635749    0.622919
H                -0.729947   -1.505706    3.040548
H                -2.462930   -1.378010    2.754349
H                -1.740559    2.077613    3.965227
H                -0.922046    0.517031    4.180030
H                -2.633165    0.563599    3.771523
H                -1.734563    4.212199    1.447396
H                 0.008896    3.991984    1.589626
H                -1.040069    3.578709    2.949709
O                -2.872871   -1.598520   -1.852282
44
[Co-DIM(NO2)] (I) quintet (O-bound)
C                 2.823473   -1.395159   -0.500724
C                 3.231515   -0.673796   -1.662085
N                 1.493659   -1.403321   -0.233292
N                 2.236039   -0.142128   -2.397935
C                 4.677763   -0.484583   -2.056159
H                 4.913615    0.584610   -2.149739
H                 5.373113   -0.913861   -1.333264
H                 4.886631   -0.937953   -3.036319
C                 3.768863   -2.129360    0.414971
H                 3.437218   -3.168798    0.548942
H                 4.795393   -2.152334    0.045508
H                 3.777230   -1.677941    1.418429
Co                 0.420041   -0.112363   -1.382642
N                 0.444366    2.078048   -1.492923
N                -1.121569    0.308286    0.075108
C                -0.928524    2.462938   -1.107921
H                -1.033202    3.552688   -1.006554
H                -1.601639    2.124129   -1.904052
C                -1.273579    1.776076    0.211940
H                -2.284296    2.050727    0.539648
H                -0.564722    2.110073    0.978767
C                 2.501794    0.765084   -3.499508
H                 3.506664    0.633069   -3.921053
H                 1.785344    0.547771   -4.304366
C                 0.886382    2.648553   -2.777963
H                 0.204415    2.279487   -3.552399
H                 0.801007    3.745972   -2.749937
C                 1.005102   -2.041300    0.978706
H                 1.518043   -1.640600    1.870025
H                 1.217620   -3.123324    0.968522
C                -0.933210   -0.389478    1.368885
H                -0.155833    0.151657    1.921607
H                -1.858785   -0.333570    1.959165
C                -0.503540   -1.849635    1.175927
H                -0.793780   -2.414652    2.070213
H                -1.051536   -2.280781    0.327380
C                 2.325383    2.246648   -3.111542
H                 2.656094    2.863615   -3.957423
H                 2.978638    2.482244   -2.258766
H                 1.079622    2.412679   -0.766016
H                -1.962658   -0.067778   -0.364614
O                -0.665369   -0.198514   -3.203254
N                -1.687207   -0.973021   -3.256385
O                -1.819859   -1.743154   -2.285865
47
[Co-DIM(NO2)(H2O))]2+ (III) singlet (O-bound)
Co                -0.002194   -0.053112   -0.089228
N                -2.592179   -0.382826   -1.354604
N                -1.094097   -0.250778    1.512450
N                -0.324746    1.854146    0.233729
N                 1.256285    0.162114   -1.606973
N                 0.134610   -1.993523   -0.461850
O                -1.382450    0.111261   -1.387258
C                -1.457829    0.871321    2.032512
C                -1.133194    2.073921    1.214425
C                 0.059392    2.935866   -0.685699
C                 1.301044    2.615553   -1.508276
C                 1.145771    1.399128   -2.412485
C                 1.220162   -1.084624   -2.412131
C                 1.258161   -2.221467   -1.411426
C                 0.182170   -2.900069    0.712098
C                -1.102590   -2.786974    1.516738
C                -1.258809   -1.485184    2.294924
C                -2.115030    0.993703    3.370363
C                -1.747442    3.391428    1.559741
H                 2.175664    0.194421   -1.155058
H                -0.729682   -2.209179   -0.964899
H                 0.237285    3.846460   -0.107162
H                -0.792364    3.115024   -1.353890
H                 2.166359    2.473454   -0.846269
H                 1.505778    3.492706   -2.130516
H                 1.937971    1.377954   -3.169813
H                 0.175147    1.391090   -2.914784
H                 2.070639   -1.113265   -3.100442
H                 0.286802   -1.089122   -2.981294
H                 2.189608   -2.196578   -0.835967
H                 1.152085   -3.200888   -1.887052
H                 1.063117   -2.642277    1.307884
H                 0.302992   -3.924144    0.340358
H                -1.114919   -3.593673    2.257375
H                -1.957840   -2.939569    0.851453
H                -0.506730   -1.444209    3.094816
H                -2.244946   -1.470442    2.769616
H                -2.199799    2.035392    3.681932
H                -1.535037    0.437552    4.116227
H                -3.118547    0.548352    3.334968
H                -1.738178    4.081125    0.714768
H                -1.200322    3.843289    2.398733
H                -2.780618    3.234781    1.887387
O                 1.551725   -0.017081    1.176306
H                 2.006417    0.846562    1.116340
H                 2.246946   -0.680087    0.996750
O                -2.895337   -1.072476   -0.399276
47
[Co-DIM(NO2)(H2O)]2+ (III) triplet (O-bound)
Co                -0.093928   -0.037125   -0.023435
N                -2.554899   -0.445894   -1.931064
N                -1.086637   -0.200844    1.663350
N                -0.366373    1.888073    0.321356
N                 1.138184    0.161124   -1.585657
N                 0.079103   -1.978587   -0.391063
O                -1.752168    0.355075   -1.325714
C                -1.389313    0.936427    2.201211
C                -1.106630    2.126997    1.353145
C                -0.037811    2.949793   -0.640190
C                 1.162344    2.622008   -1.522153
C                 0.983623    1.388158   -2.398446
C                 1.109151   -1.101055   -2.370710
C                 1.184657   -2.219074   -1.352806
C                 0.093897   -2.872878    0.785146
C                -1.186892   -2.704630    1.594056
C                -1.233566   -1.438386    2.439832
C                -1.947250    1.073471    3.578422
C                -1.685003    3.452594    1.721651
H                 2.056071    0.215508   -1.131126
H                -0.817745   -2.101547   -0.896177
H                 0.167850    3.872871   -0.091661
H                -0.927758    3.107120   -1.262173
H                 2.063580    2.506839   -0.904826
H                 1.320193    3.488173   -2.172442
H                 1.753137    1.364072   -3.179193
H                -0.002486    1.358651   -2.868318
H                 1.946574   -1.119463   -3.075086
H                 0.164575   -1.131238   -2.919832
H                 2.130129   -2.188690   -0.801709
H                 1.064142   -3.206309   -1.810082
H                 0.987169   -2.648252    1.377463
H                 0.169094   -3.902114    0.414050
H                -1.275233   -3.549229    2.284487
H                -2.051320   -2.738304    0.919060
H                -0.420948   -1.447948    3.178567
H                -2.181806   -1.400300    2.985022
H                -1.981324    2.115980    3.896405
H                -1.334028    0.495866    4.280045
H                -2.962587    0.654443    3.607344
H                -1.740080    4.125907    0.865227
H                -1.067211    3.915229    2.504202
H                -2.688304    3.308041    2.135896
O                 1.706753   -0.027712    1.280931
H                 2.166280    0.820916    1.139146
H                 2.349660   -0.709137    1.009988
O                -2.350737   -1.660111   -1.797453
47
[Co-DIM(NO2)(H2O)]+ (II) doublet (O-bound)
Co                -0.073991   -0.021807   -0.005934
N                -2.638116   -0.532874   -1.987564
N                -1.072779   -0.184989    1.669511
N                -0.376665    1.889401    0.325608
N                 1.170044    0.188674   -1.555190
N                 0.053576   -1.967471   -0.387717
O                -1.829759    0.268068   -1.419972
C                -1.386922    0.946589    2.211913
C                -1.118317    2.134496    1.356103
C                -0.067830    2.954827   -0.635423
C                 1.153876    2.648572   -1.498988
C                 1.016024    1.407394   -2.376570
C                 1.129738   -1.066991   -2.344176
C                 1.159377   -2.209616   -1.342054
C                 0.057990   -2.886085    0.765748
C                -1.205387   -2.684937    1.600061
C                -1.211103   -1.418545    2.451415
C                -1.934076    1.090987    3.599913
C                -1.712922    3.465097    1.706717
H                 2.098850    0.238059   -1.127272
H                -0.833036   -2.097097   -0.898754
H                 0.097413    3.898487   -0.106271
H                -0.948545    3.080208   -1.279875
H                 2.044846    2.546895   -0.863140
H                 1.314449    3.518501   -2.145303
H                 1.783168    1.410200   -3.161770
H                 0.030127    1.366129   -2.849422
H                 1.968454   -1.115314   -3.048497
H                 0.189544   -1.076192   -2.904161
H                 2.102734   -2.204923   -0.783504
H                 1.048660   -3.184109   -1.832634
H                 0.959171   -2.691144    1.358893
H                 0.103389   -3.921217    0.401400
H                -1.311205   -3.531894    2.286938
H                -2.079203   -2.691180    0.935354
H                -0.371810   -1.448480    3.160762
H                -2.134571   -1.382075    3.039340
H                -1.938634    2.133606    3.922537
H                -1.329613    0.502736    4.300041
H                -2.960746    0.702557    3.646127
H                -1.870374    4.077961    0.816283
H                -1.046976    4.008781    2.391538
H                -2.671323    3.325102    2.215667
O                 1.855009   -0.119258    1.358549
H                 2.307642    0.700259    1.092749
H                 2.401112   -0.826522    0.973606
O                -2.448042   -1.757493   -1.784019
47
[Co-DIM(NO2)(H2O)]+ (II) quartet (O-bound)
Co                -0.206752   -0.058440   -0.087410
N                -2.249012   -0.783484   -2.133172
N                -1.218085   -0.162962    1.716400
N                -0.465523    1.958678    0.345562
N                 1.244444    0.147964   -1.627083
N                -0.008197   -2.118443   -0.479689
O                -1.807405    0.238253   -1.472940
C                -1.393041    0.980245    2.283013
C                -1.156359    2.187069    1.405749
C                -0.152169    2.968031   -0.665400
C                 1.107473    2.618695   -1.477588
C                 1.034841    1.388528   -2.400888
C                 1.196171   -1.123892   -2.378269
C                 1.168318   -2.276344   -1.365525
C                 0.021069   -2.911245    0.767766
C                -1.247331   -2.668594    1.604697
C                -1.276031   -1.408487    2.481654
C                -1.758193    1.139350    3.728008
C                -1.725923    3.509822    1.823428
H                 2.160994    0.210495   -1.181348
H                -0.845454   -2.370762   -1.008736
H                -0.011211    3.951517   -0.203555
H                -1.015411    3.035773   -1.341725
H                 1.957144    2.497928   -0.789731
H                 1.323229    3.493779   -2.101313
H                 1.796049    1.477296   -3.188876
H                 0.052944    1.319512   -2.879561
H                 2.054156   -1.230071   -3.055235
H                 0.279238   -1.124142   -2.975877
H                 2.064768   -2.232220   -0.735571
H                 1.158281   -3.244467   -1.882301
H                 0.917031   -2.616700    1.327292
H                 0.106144   -3.981654    0.533364
H                -1.365805   -3.518706    2.286353
H                -2.120181   -2.672822    0.937281
H                -0.418659   -1.416584    3.170485
H                -2.181871   -1.424044    3.101309
H                -1.828042    2.185921    4.028160
H                -0.999859    0.637460    4.343941
H                -2.715951    0.641456    3.929860
H                -1.784690    4.205173    0.983518
H                -1.101276    3.954697    2.610103
H                -2.727067    3.367086    2.245346
O                 1.663026    0.003303    1.336526
H                 2.081424    0.828917    1.032283
H                 2.241882   -0.699551    0.991269
O                -3.171582   -0.526633   -2.912671
46
[Co-DIM(NO2)(OH)]+ (III) singlet (O-bound)
Co                 0.014318   -0.029305   -0.106861
N                -2.615219   -0.320145   -1.413135
N                -1.061420   -0.213744    1.503700
N                -0.295270    1.877649    0.218375
N                 1.268510    0.190869   -1.621689
N                 0.123330   -1.971191   -0.500271
O                -1.409263    0.160599   -1.448036
C                -1.415018    0.910039    2.029925
C                -1.090751    2.107343    1.207911
C                 0.071549    2.955315   -0.711410
C                 1.308955    2.647968   -1.547224
C                 1.172118    1.418783   -2.436830
C                 1.252392   -1.053647   -2.424753
C                 1.259437   -2.197691   -1.430038
C                 0.159378   -2.879993    0.666988
C                -1.114624   -2.744627    1.487070
C                -1.225803   -1.448287    2.282857
C                -2.059208    1.037238    3.375729
C                -1.696521    3.431518    1.554101
H                 2.156662    0.227220   -1.113253
H                -0.737655   -2.172493   -1.013709
H                 0.244303    3.875508   -0.146116
H                -0.787938    3.120381   -1.374033
H                 2.185935    2.533715   -0.896763
H                 1.485930    3.521886   -2.183186
H                 1.974939    1.398481   -3.184143
H                 0.209874    1.406830   -2.955895
H                 2.117270   -1.088744   -3.095958
H                 0.333040   -1.056115   -3.017603
H                 2.178619   -2.182399   -0.836928
H                 1.161926   -3.172299   -1.918944
H                 1.044643   -2.624974    1.253859
H                 0.260920   -3.908360    0.298850
H                -1.141252   -3.560258    2.218087
H                -1.982278   -2.863175    0.830788
H                -0.447568   -1.428723    3.058453
H                -2.195335   -1.422887    2.790582
H                -2.120440    2.079071    3.693428
H                -1.483040    0.468656    4.115023
H                -3.072064    0.612975    3.350443
H                -1.722361    4.103841    0.695048
H                -1.119109    3.905555    2.359843
H                -2.716564    3.282336    1.922681
O                 1.549834   -0.116044    0.975081
H                 1.324457    0.366419    1.787331
O                -2.913677   -1.002929   -0.439199
46
[Co-DIM(NO2)(HO)]+ (III) triplet (O-bound)
Co                 0.003820   -0.033035   -0.017660
N                -2.093691   -0.787095   -1.872423
N                -1.218937   -0.219196    1.692212
N                -0.312705    1.857948    0.359658
N                 1.278553    0.206016   -1.714276
N                 0.119018   -1.954644   -0.454341
O                -1.588867    0.221720   -1.208802
C                -1.408635    0.923036    2.247581
C                -1.071883    2.100553    1.376657
C                -0.046959    2.905936   -0.641431
C                 1.136091    2.642512   -1.576910
C                 1.025284    1.422654   -2.498239
C                 1.252896   -1.082909   -2.427769
C                 1.275509   -2.177034   -1.361359
C                 0.063489   -2.856836    0.721052
C                -1.259768   -2.696317    1.479149
C                -1.360275   -1.484607    2.409728
C                -1.897837    1.157931    3.642855
C                -1.629332    3.456577    1.679420
H                 2.188975    0.300461   -1.261622
H                -0.731536   -2.117084   -1.005119
H                 0.128109    3.853415   -0.121612
H                -0.967412    3.017037   -1.229612
H                 2.063045    2.567167   -0.992512
H                 1.224182    3.538171   -2.201693
H                 1.755362    1.508049   -3.315018
H                 0.024582    1.345250   -2.934790
H                 2.103277   -1.188300   -3.112828
H                 0.326908   -1.133771   -3.009312
H                 2.187336   -2.111584   -0.760618
H                 1.209015   -3.175811   -1.806169
H                 0.923633   -2.635239    1.357561
H                 0.154455   -3.886718    0.354682
H                -1.396966   -3.586789    2.102209
H                -2.086920   -2.678574    0.756913
H                -0.565886   -1.530950    3.166922
H                -2.320327   -1.509872    2.937215
H                -1.321492    1.963862    4.111318
H                -1.821836    0.253358    4.249291
H                -2.947634    1.480285    3.615006
H                -2.190518    3.818552    0.808539
H                -0.813602    4.168207    1.861250
H                -2.287373    3.435832    2.548777
O                 1.483803   -0.173604    1.064583
H                 1.466377    0.591782    1.665607
O                -3.044546   -0.484821   -2.577593
46
[Co-DIM(NO2)(OH)] (II) doublet (O-bound, ligand reduced)
Co                -0.019933   -0.013225   -0.048666
N                -2.513137   -0.403346   -1.761106
N                -1.185483   -0.216123    1.480458
N                -0.237569    1.877104    0.301055
N                 1.251888    0.203420   -1.596579
N                 0.096169   -1.974371   -0.464210
O                -1.504203    0.297138   -1.383707
C                -1.470453    0.972787    2.062065
C                -1.071985    2.117419    1.328961
C                 0.011862    2.923144   -0.682156
C                 1.239755    2.666385   -1.554432
C                 1.136953    1.419111   -2.424532
C                 1.217242   -1.044701   -2.390011
C                 1.219814   -2.195342   -1.399410
C                 0.117835   -2.901401    0.682473
C                -1.124078   -2.720098    1.547756
C                -1.157020   -1.407089    2.326013
C                -2.112161    1.032336    3.423662
C                -1.552173    3.515087    1.623548
H                 2.152137    0.243870   -1.112907
H                -0.785332   -2.127007   -0.962625
H                 0.152282    3.885399   -0.175620
H                -0.867384    3.033335   -1.338948
H                 2.139059    2.597548   -0.926491
H                 1.366340    3.534662   -2.211583
H                 1.934570    1.410891   -3.179567
H                 0.172334    1.381400   -2.939415
H                 2.069939   -1.097315   -3.077449
H                 0.289986   -1.039789   -2.971945
H                 2.146990   -2.189456   -0.816597
H                 1.124797   -3.164967   -1.902399
H                 1.024635   -2.697354    1.258945
H                 0.169527   -3.931442    0.303502
H                -1.152596   -3.537625    2.277955
H                -2.021109   -2.805716    0.922597
H                -0.273342   -1.367121    2.986207
H                -2.039528   -1.422054    2.976136
H                -2.276765    2.058784    3.755260
H                -1.472384    0.539514    4.168815
H                -3.076662    0.505417    3.436215
H                -2.039271    3.941394    0.736174
H                -0.716317    4.181879    1.878291
H                -2.272875    3.538444    2.442555
O                 1.493207   -0.145051    1.063682
H                 1.172457    0.209751    1.908613
O                -2.612865   -1.549600   -1.295840
46
[Co-DIM(NO2)(OH)] (II) doublet (O-bound, metal reduced)
Co                 0.086307    0.023908    0.031015
N                -2.365654   -0.838076   -1.820039
N                -0.981985   -0.129767    1.648622
N                -0.308257    1.926883    0.291909
N                 1.253125    0.221311   -1.579935
N                 0.057426   -1.937555   -0.436759
O                -1.773625    0.229307   -1.450078
C                -1.379580    0.999927    2.146680
C                -1.116670    2.169744    1.276130
C                 0.010631    2.992981   -0.663448
C                 1.235301    2.686918   -1.522952
C                 1.100352    1.441519   -2.395688
C                 1.163080   -1.023269   -2.380239
C                 1.148700   -2.189426   -1.404234
C                 0.053020   -2.878390    0.697693
C                -1.157765   -2.625382    1.592847
C                -1.079078   -1.357391    2.443305
C                -1.993493    1.159662    3.508042
C                -1.769420    3.494957    1.540045
H                 2.182516    0.244779   -1.153147
H                -0.830980   -2.047406   -0.937594
H                 0.173761    3.935040   -0.128094
H                -0.865190    3.131108   -1.313124
H                 2.125403    2.589967   -0.886334
H                 1.394974    3.554068   -2.173698
H                 1.863162    1.447939   -3.186125
H                 0.113163    1.402261   -2.867574
H                 1.998240   -1.098328   -3.087789
H                 0.225457   -0.985725   -2.942850
H                 2.088460   -2.223986   -0.843944
H                 1.007869   -3.146680   -1.922057
H                 0.985945   -2.734517    1.252749
H                 0.029245   -3.910248    0.320282
H                -1.260526   -3.468326    2.285650
H                -2.065451   -2.600852    0.974748
H                -0.184150   -1.401176    3.081469
H                -1.951691   -1.317041    3.102720
H                -2.028675    2.209331    3.806341
H                -1.411083    0.602240    4.250088
H                -3.016173    0.758685    3.519749
H                -1.992985    4.008746    0.600462
H                -1.104730    4.141486    2.130247
H                -2.699085    3.362582    2.099805
O                 1.873589   -0.171056    1.170569
H                 1.593862   -0.747017    1.898199
O                -3.418562   -0.672210   -2.467187
46
[Co-DIM(NO2)(OH)] (II) quartet (O-bound)
Co                 0.272122   -0.017814    0.104526
N                -2.267533   -0.686761   -1.733114
N                -0.983538   -0.153748    1.767982
N                -0.230064    1.983607    0.421852
N                 1.399132    0.179369   -1.684430
N                 0.080036   -2.045620   -0.505426
O                -1.620057    0.304725   -1.254020
C                -1.382697    0.977647    2.233019
C                -1.124123    2.160487    1.331344
C                 0.029771    2.997080   -0.597968
C                 1.226596    2.660994   -1.502443
C                 1.094229    1.427068   -2.415253
C                 1.199626   -1.071192   -2.447777
C                 1.169224   -2.260280   -1.475900
C                 0.027757   -2.961680    0.645672
C                -1.173786   -2.639290    1.552283
C                -1.056836   -1.422039    2.489389
C                -2.056340    1.216742    3.554155
C                -1.904349    3.433073    1.484944
H                 2.372000    0.219486   -1.377865
H                -0.812591   -2.090755   -1.002421
H                 0.206933    3.969650   -0.118518
H                -0.877998    3.105918   -1.209156
H                 2.132456    2.557813   -0.889096
H                 1.378892    3.535620   -2.146117
H                 1.768739    1.538277   -3.277047
H                 0.071435    1.342862   -2.795389
H                 1.979975   -1.217064   -3.207200
H                 0.233831   -0.992636   -2.957457
H                 2.111458   -2.310969   -0.917752
H                 1.047796   -3.200588   -2.032997
H                 0.965938   -2.857126    1.201913
H                -0.050749   -4.005789    0.305593
H                -1.339883   -3.507581    2.201108
H                -2.072323   -2.532561    0.929242
H                -0.130945   -1.509555    3.075576
H                -1.899725   -1.440193    3.189102
H                -1.639389    2.113200    4.027628
H                -1.938510    0.368606    4.231304
H                -3.128300    1.400485    3.400323
H                -2.443828    3.634408    0.549359
H                -1.221233    4.277219    1.647846
H                -2.620923    3.387343    2.306515
O                 1.899147   -0.246748    1.216177
H                 1.637781    0.004105    2.117303
O                -3.320376   -0.394274   -2.330337
44
Fig.9 1-2 TS AF-singlet
Co                -0.083327    0.028814    0.017056
O                -2.104598   -1.391262   -2.348922
O                -2.390663    0.708254   -2.634510
N                -1.003807   -0.160093    1.699118
N                -0.274265    1.907556    0.387265
N                 1.201393    0.257296   -1.513347
N                 0.029034   -1.918799   -0.416038
N                -2.377806   -0.262776   -1.836098
C                -1.311973    1.019067    2.280154
C                -0.982082    2.165516    1.509794
C                -0.109328    2.952445   -0.617349
C                 1.092934    2.725893   -1.534904
C                 1.019989    1.451622   -2.369038
C                 1.236784   -1.005100   -2.294548
C                 1.200793   -2.148845   -1.295210
C                -0.055463   -2.882600    0.699480
C                -1.316606   -2.629289    1.519424
C                -1.240100   -1.402558    2.427736
C                -1.918018    1.070343    3.657765
C                -1.399840    3.567430    1.866373
H                 2.116321    0.352767   -1.063842
H                -0.810394   -2.047514   -1.000211
H                 0.009586    3.933480   -0.143314
H                -1.017470    3.004319   -1.242605
H                 2.018140    2.715495   -0.940543
H                 1.155901    3.579406   -2.220521
H                 1.797103    1.458618   -3.145487
H                 0.043541    1.358511   -2.854895
H                 2.126547   -1.047283   -2.933625
H                 0.341009   -1.027332   -2.922482
H                 2.100138   -2.139010   -0.668966
H                 1.130819   -3.121366   -1.797861
H                 0.842510   -2.766606    1.318067
H                -0.061950   -3.903071    0.292417
H                -1.501880   -3.503085    2.155192
H                -2.171350   -2.535399    0.834708
H                -0.437155   -1.565890    3.166218
H                -2.177762   -1.343503    2.994333
H                -1.958844    2.086848    4.053153
H                -1.327915    0.462020    4.356364
H                -2.937936    0.658909    3.665829
H                -1.992626    4.010592    1.054466
H                -0.527680    4.221068    2.013109
H                -2.005104    3.598404    2.773931
44
Fig.9 1-2 TS triplet
Co                -0.028670    0.027668    0.052559
O                -2.114521   -1.341417   -2.310110
O                -2.345462    0.756162   -2.652652
N                -1.009323   -0.163149    1.699952
N                -0.245053    1.908557    0.407735
N                 1.202540    0.248022   -1.521827
N                 0.026332   -1.917570   -0.408814
N                -2.349714   -0.191281   -1.825588
C                -1.319651    1.018154    2.279803
C                -0.986229    2.162366    1.511697
C                -0.079105    2.951259   -0.599480
C                 1.120666    2.718457   -1.518295
C                 1.030408    1.452941   -2.364128
C                 1.200482   -1.009309   -2.311978
C                 1.171821   -2.158815   -1.318704
C                -0.046623   -2.890726    0.699185
C                -1.290050   -2.636480    1.545539
C                -1.199461   -1.403061    2.444160
C                -1.948507    1.071241    3.647262
C                -1.449307    3.558217    1.835280
H                 2.129703    0.322793   -1.092075
H                -0.829804   -2.019528   -0.973226
H                 0.045573    3.931580   -0.124571
H                -0.987332    3.010235   -1.224070
H                 2.045817    2.691714   -0.924262
H                 1.194384    3.576876   -2.196677
H                 1.804238    1.458065   -3.143842
H                 0.050971    1.375795   -2.845910
H                 2.075293   -1.060055   -2.970822
H                 0.290477   -1.014649   -2.918999
H                 2.086651   -2.165831   -0.714877
H                 1.075720   -3.127213   -1.824950
H                 0.863311   -2.787620    1.302657
H                -0.068510   -3.907810    0.284048
H                -1.456052   -3.507742    2.190162
H                -2.160601   -2.550170    0.879944
H                -0.368501   -1.551373    3.155461
H                -2.117622   -1.354264    3.042167
H                -2.016087    2.091283    4.029873
H                -1.358575    0.483247    4.363227
H                -2.960252    0.639572    3.643319
H                -2.032710    3.971118    1.000563
H                -0.600419    4.239284    1.993031
H                -2.079648    3.586750    2.725867
44
Fig.9 1-6 TS triplet
Co                -0.196020    0.746536    0.169979
O                 0.885294    0.071699   -2.359394
O                 1.081805    2.129090   -2.908939
N                -0.385035    2.665157    0.169755
N                -2.072147    0.790169   -0.286393
N                -0.091293   -1.246538    0.405523
N                 0.536704    1.016791   -3.132218
N                 1.767494    0.714667    0.518131
C                -1.647048    3.078176   -0.083588
C                -2.550097    2.047039   -0.445400
C                -2.799325   -0.324385   -0.884332
C                -2.415982   -1.683910   -0.300727
C                -0.949631   -2.059196   -0.485942
C                 2.370059    1.857182    1.234441
C                 2.035442    3.164549    0.523624
C                 0.586270    3.621423    0.690890
C                -2.033179    4.527584    0.053955
C                -3.922627    2.293158   -1.014245
H                -3.880588   -0.195164   -0.753642
H                -2.613364   -0.349966   -1.972394
H                -2.661883   -1.713977    0.770808
H                -3.030416   -2.445016   -0.796322
H                -0.796215   -3.123830   -0.262603
H                -0.624177   -1.866737   -1.513102
H                 1.976954    1.856466    2.258191
H                 3.458462    1.716788    1.285255
H                 2.682498    3.952931    0.926180
H                 2.268963    3.057759   -0.544225
H                 0.399878    3.806486    1.763453
H                 0.478695    4.589049    0.184853
H                -3.107954    4.679394   -0.061362
H                -1.746126    4.907090    1.044070
H                -1.516221    5.156275   -0.685884
H                -4.018239    1.819627   -2.001231
H                -4.708395    1.858035   -0.379512
H                -4.132696    3.357362   -1.136313
C                 1.335490   -1.655566    0.359043
C                 2.129652   -0.597276    1.106186
H                 1.636888   -1.682322   -0.691559
H                 1.473212   -2.651507    0.796149
H                 3.209422   -0.777089    1.036257
H                 1.843020   -0.579444    2.163909
H                 2.122712    0.726046   -0.443803
H                -0.416314   -1.417024    1.361772
44
Fig.9 1-6 TS quintet
Co                -0.163581    0.756892    0.287004
O                 0.768957    0.249925   -2.479011
O                -0.741148    1.584425   -3.199655
N                -0.399905    2.745583    0.388971
N                -2.105331    0.843006   -0.240595
N                -0.009716   -1.360120    0.456153
N                -0.178215    0.463794   -3.296195
N                 1.933446    0.695073    0.532574
C                -1.611765    3.149153   -0.051724
C                -2.503031    2.115960   -0.473633
C                -2.806212   -0.275939   -0.851769
C                -2.372535   -1.637034   -0.285493
C                -0.906694   -2.036479   -0.509031
C                 2.405089    1.836303    1.346914
C                 2.042055    3.173341    0.681794
C                 0.601956    3.680017    0.878046
C                -1.960186    4.615667   -0.098326
C                -3.777555    2.377309   -1.233151
H                -3.894204   -0.188284   -0.715149
H                -2.629317   -0.277709   -1.941289
H                -2.590886   -1.674504    0.791973
H                -2.999781   -2.399498   -0.763529
H                -0.798931   -3.126570   -0.414822
H                -0.577702   -1.746126   -1.512076
H                 1.933422    1.754067    2.334281
H                 3.493587    1.772619    1.487669
H                 2.710065    3.942786    1.087787
H                 2.257411    3.097947   -0.393737
H                 0.448022    3.872212    1.954141
H                 0.526179    4.652972    0.374219
H                -3.021004    4.788566   -0.288695
H                -1.708815    5.096731    0.856042
H                -1.383974    5.139278   -0.876258
H                -3.716547    1.899455   -2.222033
H                -4.647713    1.937820   -0.724944
H                -3.971395    3.439884   -1.389466
C                 1.427926   -1.685065    0.302756
C                 2.253776   -0.646532    1.067260
H                 1.663452   -1.629770   -0.765106
H                 1.653156   -2.698190    0.659537
H                 3.325690   -0.870585    0.989953
H                 1.973575   -0.655207    2.127231
H                 2.337367    0.774969   -0.402409
H                -0.297650   -1.635156    1.396884
45
Fig.9 3 AF-singlet
Co                -0.150758   -0.003711   -0.116746
O                -2.131763   -1.059901   -2.012889
O                -3.015415    0.694800   -0.907063
N                -1.076231   -0.168961    1.595233
N                -0.374575    1.894440    0.254564
N                 1.238529    0.236379   -1.530768
N                 0.075235   -1.950660   -0.470654
N                -1.769176    0.048159   -1.527687
C                -1.306638    0.961959    2.184674
C                -1.011311    2.158099    1.351243
C                -0.119746    2.953869   -0.727936
C                 1.128079    2.701372   -1.571784
C                 1.085995    1.422970   -2.401056
C                 1.347742   -1.032551   -2.293978
C                 1.304860   -2.155861   -1.273664
C                -0.044467   -2.884087    0.666939
C                -1.364585   -2.647121    1.394072
C                -1.357173   -1.426158    2.306858
C                -1.836424    1.123363    3.575773
C                -1.498065    3.522495    1.737760
H                 2.120893    0.351906   -1.021730
H                -0.724435   -2.116946   -1.093977
H                -0.026197    3.921819   -0.227891
H                -1.000761    2.998316   -1.383434
H                 2.017816    2.689026   -0.927180
H                 1.232215    3.553467   -2.252451
H                 1.894223    1.428156   -3.143561
H                 0.128137    1.322920   -2.920914
H                 2.266481   -1.052071   -2.890895
H                 0.482340   -1.090609   -2.960984
H                 2.165446   -2.093353   -0.598000
H                 1.299224   -3.142407   -1.751384
H                 0.808014   -2.719618    1.336202
H                 0.006461   -3.913577    0.289922
H                -1.584973   -3.516067    2.023637
H                -2.173661   -2.562024    0.656390
H                -0.588459   -1.553358    3.081101
H                -2.324960   -1.346745    2.812036
H                -1.389556    2.004423    4.046843
H                -1.626109    0.246072    4.190550
H                -2.924429    1.278048    3.545973
H                -2.059850    3.961809    0.905077
H                -0.648372    4.185299    1.948447
H                -2.141914    3.485727    2.617447
H                -2.662774    1.553550   -0.614615
45
Fig.9 3 triplet
Co                -0.139521   -0.002060   -0.107625
O                -2.130068   -1.034319   -2.127641
O                -3.010036    0.794793   -1.138547
N                -1.048827   -0.168893    1.625782
N                -0.362514    1.890055    0.271316
N                 1.241327    0.236693   -1.528714
N                 0.079424   -1.951521   -0.469914
N                -1.795736   -0.034002   -1.417687
C                -1.299818    0.964230    2.204616
C                -1.000882    2.155995    1.369585
C                -0.124202    2.945763   -0.719555
C                 1.118404    2.701154   -1.572756
C                 1.075611    1.421664   -2.399814
C                 1.346074   -1.032114   -2.294111
C                 1.306973   -2.157552   -1.276126
C                -0.043455   -2.887452    0.665620
C                -1.356936   -2.641513    1.402321
C                -1.335767   -1.429114    2.327446
C                -1.855963    1.132519    3.585141
C                -1.489789    3.522392    1.747294
H                 2.129221    0.355478   -1.030798
H                -0.720001   -2.117053   -1.095139
H                -0.037400    3.918033   -0.227058
H                -1.010751    2.974804   -1.368586
H                 2.013752    2.694817   -0.936105
H                 1.210908    3.552825   -2.255594
H                 1.877404    1.429021   -3.149163
H                 0.114487    1.316842   -2.912820
H                 2.261840   -1.050136   -2.895413
H                 0.477053   -1.088844   -2.956384
H                 2.169526   -2.098166   -0.602999
H                 1.297754   -3.142863   -1.756451
H                 0.814805   -2.734732    1.329965
H                -0.005775   -3.915820    0.283981
H                -1.582770   -3.514116    2.024872
H                -2.169278   -2.542188    0.670029
H                -0.563055   -1.568939    3.095392
H                -2.300779   -1.352099    2.838224
H                -1.389930    1.996476    4.069933
H                -1.686438    0.247333    4.200662
H                -2.936829    1.325280    3.534173
H                -2.076590    3.943672    0.922175
H                -0.641322    4.196144    1.924877
H                -2.110953    3.495222    2.643233
H                -2.640265    1.514950   -0.598137
45
Fig.9 3 AF-triplet
Co                -0.492792   -0.077295   -0.327720
O                -2.012236   -0.694940   -2.693558
O                -3.000155    0.938441   -1.540394
N                -1.199077   -0.159046    1.628153
N                -0.610664    1.959653    0.178155
N                 1.217673    0.218438   -1.550646
N                 0.038294   -2.131724   -0.546278
N                -1.923059   -0.069754   -1.615358
C                -1.314651    0.981788    2.214914
C                -1.070322    2.204571    1.354246
C                -0.318605    2.964894   -0.839810
C                 1.006543    2.690365   -1.571399
C                 1.079018    1.410256   -2.411510
C                 1.412720   -1.059957   -2.268989
C                 1.342545   -2.193596   -1.244731
C                -0.023450   -2.899522    0.715824
C                -1.353240   -2.651566    1.443378
C                -1.388005   -1.420837    2.354920
C                -1.677629    1.182727    3.654581
C                -1.382047    3.546367    1.947995
H                 2.031033    0.362569   -0.948139
H                -0.675378   -2.503978   -1.175443
H                -0.285484    3.977643   -0.428087
H                -1.141043    2.915377   -1.565506
H                 1.832246    2.692584   -0.846266
H                 1.169170    3.540874   -2.243457
H                 1.932373    1.476508   -3.101605
H                 0.167762    1.284328   -3.007100
H                 2.371272   -1.080247   -2.804072
H                 0.600940   -1.156051   -2.997474
H                 2.127046   -2.053231   -0.491801
H                 1.498705   -3.166110   -1.728651
H                 0.818189   -2.577272    1.340758
H                 0.102267   -3.971847    0.511502
H                -1.566400   -3.516266    2.082207
H                -2.163750   -2.591210    0.704186
H                -0.597504   -1.505956    3.112687
H                -2.346099   -1.394312    2.887011
H                -1.048244    1.961370    4.098450
H                -1.576275    0.262020    4.231625
H                -2.717818    1.530707    3.722224
H                -1.374610    4.345355    1.205920
H                -0.650876    3.780442    2.732937
H                -2.367467    3.514263    2.426885
H                -2.802005    1.395832   -0.701066
45
Fig.9 3 AF-quintet
Co                -0.539852   -0.137680   -0.324290
O                -1.929376   -0.415641   -2.989195
O                -3.071015    1.022581   -1.648418
N                -1.202829   -0.175555    1.657091
N                -0.662371    1.926181    0.165334
N                 1.194651    0.211861   -1.524241
N                 0.022232   -2.168379   -0.537306
N                -1.863404    0.160618   -1.863245
C                -1.306802    0.970825    2.232804
C                -1.082630    2.183924    1.352716
C                -0.380244    2.925948   -0.861252
C                 0.966653    2.680097   -1.562065
C                 1.081724    1.399844   -2.393470
C                 1.407912   -1.065952   -2.242563
C                 1.338000   -2.203581   -1.224072
C                -0.019052   -2.912028    0.744884
C                -1.343547   -2.667515    1.483585
C                -1.372003   -1.434896    2.393138
C                -1.631384    1.183206    3.678925
C                -1.360972    3.531575    1.950079
H                 1.994102    0.353953   -0.902818
H                -0.671841   -2.584409   -1.161352
H                -0.381400    3.943590   -0.461737
H                -1.186782    2.844423   -1.600252
H                 1.775771    2.704256   -0.818940
H                 1.124015    3.531053   -2.234840
H                 1.963913    1.467781   -3.045862
H                 0.197353    1.263765   -3.023280
H                 2.373967   -1.075725   -2.763628
H                 0.606700   -1.164103   -2.981952
H                 2.110273   -2.055906   -0.460666
H                 1.509672   -3.172331   -1.708151
H                 0.825176   -2.566035    1.352592
H                 0.119653   -3.984333    0.555067
H                -1.547583   -3.531733    2.125569
H                -2.162257   -2.611545    0.752670
H                -0.569575   -1.511516    3.138692
H                -2.322604   -1.410313    2.937990
H                -0.986029    1.961265    4.100318
H                -1.521208    0.265318    4.258761
H                -2.667280    1.538506    3.769327
H                -1.389305    4.325356    1.203249
H                -0.589587    3.768642    2.694683
H                -2.320756    3.506394    2.478252
H                -2.861169    1.440869   -0.792633
45
Fig.10 3-13 TS singlet
Co                -0.470747   -0.015791   -0.236311
O                -1.933044   -0.852615   -2.518205
O                -2.799621    0.923207   -1.635983
N                -0.984992   -0.160745    1.600722
N                -0.576711    1.840821    0.170716
N                 1.136754    0.258244   -1.464842
N                -0.046256   -1.984062   -0.502947
N                -1.831257   -0.116818   -1.552441
C                -1.255032    0.992074    2.210138
C                -1.016456    2.145145    1.384187
C                -0.319295    2.898232   -0.816610
C                 1.015610    2.718572   -1.538639
C                 1.097797    1.437408   -2.353744
C                 1.345554   -0.998655   -2.218674
C                 1.252527   -2.124762   -1.212524
C                -0.111888   -2.880136    0.673251
C                -1.391776   -2.628342    1.454236
C                -1.310396   -1.390817    2.337673
C                -1.771514    1.055028    3.620311
C                -1.269499    3.559560    1.830534
H                 1.942304    0.375970   -0.846116
H                -0.766045   -2.309523   -1.153236
H                -0.332707    3.883631   -0.347559
H                -1.124809    2.872067   -1.560320
H                 1.839847    2.745609   -0.812711
H                 1.143691    3.571132   -2.215359
H                 1.998387    1.442548   -2.982379
H                 0.222427    1.331769   -3.004256
H                 2.314808   -0.989912   -2.731412
H                 0.548408   -1.076236   -2.964124
H                 2.050102   -2.027845   -0.467834
H                 1.329808   -3.109664   -1.686794
H                 0.764663   -2.677341    1.298652
H                -0.055079   -3.920227    0.328341
H                -1.592309   -3.485554    2.106610
H                -2.235393   -2.541493    0.755960
H                -0.538139   -1.544964    3.104499
H                -2.265405   -1.270734    2.861335
H                -1.699139    2.060185    4.037488
H                -1.200920    0.377477    4.266671
H                -2.823586    0.739114    3.671350
H                -1.954775    4.062440    1.137201
H                -0.336175    4.137269    1.844418
H                -1.709031    3.598369    2.827213
H                -2.683333    1.409998   -0.794007
45
Fig.10 4 AF-triplet
Co                -0.553838   -0.104509   -0.326055
O                -3.009975    0.730296   -1.670273
O                -1.947942   -0.977954   -2.703099
N                -1.214558   -0.167379    1.655240
N                -0.662865    1.934827    0.167179
N                 1.166949    0.201261   -1.541003
N                 0.012640   -2.152112   -0.517940
N                -2.049415   -0.067344   -1.550466
C                -1.292546    0.978687    2.237352
C                -1.065880    2.193069    1.359287
C                -0.404426    2.921896   -0.874498
C                 0.927945    2.669953   -1.602274
C                 1.029361    1.378708   -2.421209
C                 1.402270   -1.082399   -2.237268
C                 1.326099   -2.204958   -1.201542
C                -0.042895   -2.908811    0.752446
C                -1.367396   -2.658649    1.488843
C                -1.392567   -1.423016    2.394144
C                -1.601606    1.193464    3.687709
C                -1.333753    3.541322    1.961723
H                 1.964817    0.367928   -0.923460
H                -0.689346   -2.544441   -1.147528
H                -0.404240    3.947058   -0.492976
H                -1.224515    2.824653   -1.598160
H                 1.753395    2.703452   -0.877601
H                 1.070019    3.512504   -2.288894
H                 1.893397    1.445114   -3.098090
H                 0.129520    1.234421   -3.029870
H                 2.375995   -1.092918   -2.744768
H                 0.614210   -1.200994   -2.986986
H                 2.099431   -2.049018   -0.440237
H                 1.499296   -3.180844   -1.672760
H                 0.801436   -2.579836    1.370167
H                 0.085033   -3.982295    0.556218
H                -1.574244   -3.520614    2.133505
H                -2.184416   -2.601919    0.756689
H                -0.593970   -1.504338    3.143770
H                -2.344860   -1.393040    2.936758
H                -0.929115    1.948257    4.109546
H                -1.517334    0.270059    4.263137
H                -2.624728    1.581487    3.787595
H                -1.326130    4.342627    1.222187
H                -0.578744    3.756990    2.729034
H                -2.307859    3.531194    2.464312
H                -2.705264   -0.708676   -3.264687
45
Fig.10 4-5 TS singlet
Co                -0.538094   -0.044855   -0.298159
O                -2.886542    0.700373   -1.633393
O                -2.392842   -1.434157   -1.967153
N                -0.993959   -0.179970    1.539543
N                -0.705669    1.828328    0.082374
N                 1.218288    0.317720   -1.420561
N                -0.017340   -1.985221   -0.554041
N                -1.978362   -0.116004   -1.484418
C                -1.184961    0.961788    2.165520
C                -0.977844    2.133204    1.324943
C                -0.521284    2.815206   -0.978816
C                 0.895542    2.771647   -1.562475
C                 1.192884    1.486120   -2.321781
C                 1.496404   -0.939532   -2.146376
C                 1.341601   -2.070547   -1.152216
C                -0.142729   -2.907731    0.600419
C                -1.423999   -2.634251    1.373549
C                -1.302065   -1.414358    2.276846
C                -1.625505    1.056876    3.596602
C                -1.108557    3.508610    1.912099
H                 1.978681    0.462316   -0.753374
H                -0.676059   -2.319121   -1.259464
H                -0.744071    3.827342   -0.636667
H                -1.239482    2.562438   -1.766796
H                 1.632639    2.914650   -0.760823
H                 0.996216    3.612520   -2.258445
H                 2.157369    1.568322   -2.842749
H                 0.413495    1.302582   -3.070036
H                 2.500629   -0.933417   -2.589550
H                 0.756836   -1.028499   -2.949839
H                 2.069342   -1.951842   -0.341876
H                 1.495285   -3.049901   -1.620268
H                 0.725871   -2.752060    1.250239
H                -0.111585   -3.940517    0.232087
H                -1.650542   -3.495975    2.011468
H                -2.259984   -2.508838    0.673770
H                -0.506634   -1.583159    3.015821
H                -2.237306   -1.279685    2.831769
H                -1.557024    2.080668    3.968407
H                -1.013077    0.407114    4.233583
H                -2.667780    0.722496    3.700848
H                -0.853793    4.303707    1.211899
H                -0.451511    3.594456    2.785946
H                -2.136130    3.665743    2.264839
H                -3.325826   -1.298478   -2.242789
45
Fig.10 4-5 MECP AF-singlet
Co                -0.232495   -0.010216   -0.195250
O                -3.015729    0.417914   -0.904534
O                -2.080326   -1.187275   -2.245370
N                -1.072211   -0.149795    1.632189
N                -0.426664    1.954939    0.241419
N                 1.281946    0.230712   -1.576111
N                 0.046545   -2.011375   -0.541092
N                -1.907084    0.066282   -1.382827
C                -1.275165    0.985265    2.213067
C                -1.021973    2.196794    1.358987
C                -0.173530    2.968433   -0.783719
C                 1.110306    2.702844   -1.580769
C                 1.125968    1.428625   -2.427943
C                 1.393051   -1.043803   -2.325076
C                 1.296786   -2.184751   -1.316050
C                -0.061464   -2.893673    0.637821
C                -1.359201   -2.614678    1.403294
C                -1.312605   -1.407773    2.343147
C                -1.755940    1.117393    3.626610
C                -1.506746    3.526177    1.851138
H                 2.145558    0.348234   -1.039775
H                -0.746501   -2.200550   -1.164459
H                -0.114028    3.971208   -0.351721
H                -1.032028    2.940729   -1.468344
H                 1.973442    2.696682   -0.901044
H                 1.241008    3.557327   -2.254131
H                 1.950892    1.477406   -3.151976
H                 0.186097    1.317923   -2.979535
H                 2.331756   -1.094261   -2.890300
H                 0.555335   -1.085057   -3.028372
H                 2.135185   -2.131993   -0.611732
H                 1.325590   -3.160110   -1.817893
H                 0.810530   -2.710321    1.276804
H                -0.031449   -3.943485    0.315509
H                -1.596231   -3.489564    2.018617
H                -2.180096   -2.490919    0.684078
H                -0.510023   -1.542643    3.082331
H                -2.256252   -1.341785    2.897841
H                -1.678693    2.141915    3.993410
H                -1.173387    0.455131    4.278047
H                -2.806144    0.799376    3.690878
H                -1.522530    4.282132    1.065042
H                -0.864603    3.873634    2.671458
H                -2.517861    3.414604    2.258939
H                -3.018690   -1.416082   -2.084775
45
Fig.10 4-5 MECP AF-triplet
Co                -0.232495   -0.010216   -0.195250
O                -3.015729    0.417914   -0.904534
O                -2.080326   -1.187275   -2.245370
N                -1.072211   -0.149795    1.632189
N                -0.426664    1.954939    0.241419
N                 1.281946    0.230712   -1.576111
N                 0.046545   -2.011375   -0.541092
N                -1.907084    0.066282   -1.382827
C                -1.275165    0.985265    2.213067
C                -1.021973    2.196794    1.358987
C                -0.173530    2.968433   -0.783719
C                 1.110306    2.702844   -1.580769
C                 1.125968    1.428625   -2.427943
C                 1.393051   -1.043803   -2.325076
C                 1.296786   -2.184751   -1.316050
C                -0.061464   -2.893673    0.637821
C                -1.359201   -2.614678    1.403294
C                -1.312605   -1.407773    2.343147
C                -1.755940    1.117393    3.626610
C                -1.506746    3.526177    1.851138
H                 2.145558    0.348234   -1.039775
H                -0.746501   -2.200550   -1.164459
H                -0.114028    3.971208   -0.351721
H                -1.032028    2.940729   -1.468344
H                 1.973442    2.696682   -0.901044
H                 1.241008    3.557327   -2.254131
H                 1.950892    1.477406   -3.151976
H                 0.186097    1.317923   -2.979535
H                 2.331756   -1.094261   -2.890300
H                 0.555335   -1.085057   -3.028372
H                 2.135185   -2.131993   -0.611732
H                 1.325590   -3.160110   -1.817893
H                 0.810530   -2.710321    1.276804
H                -0.031449   -3.943485    0.315509
H                -1.596231   -3.489564    2.018617
H                -2.180096   -2.490919    0.684078
H                -0.510023   -1.542643    3.082331
H                -2.256252   -1.341785    2.897841
H                -1.678693    2.141915    3.993410
H                -1.173387    0.455131    4.278047
H                -2.806144    0.799376    3.690878
H                -1.522530    4.282132    1.065042
H                -0.864603    3.873634    2.671458
H                -2.517861    3.414604    2.258939
H                -3.018690   -1.416082   -2.084775
45
Fig.9 4-10 TS AF-singlet
C                 2.917220   -1.264113   -0.350232
C                 3.283848   -0.557936   -1.619567
N                 1.679984   -1.134687    0.001867
N                 2.279785   -0.008731   -2.221364
C                 4.715113   -0.574146   -2.058726
H                 4.889264   -0.034460   -2.988836
H                 5.335702   -0.129906   -1.269986
H                 5.047188   -1.613085   -2.179673
C                 3.910872   -2.089623    0.408220
H                 3.712818   -3.155806    0.226618
H                 4.937040   -1.872706    0.109231
H                 3.801282   -1.914417    1.484083
Co                 0.584168   -0.009549   -1.239750
N                 0.433956    2.046534   -1.443670
N                -1.007669    0.176443   -0.019919
C                -0.929108    2.416085   -0.995812
H                -1.005513    3.494396   -0.809467
H                -1.623168    2.143224   -1.793898
C                -1.226631    1.622702    0.261715
H                -2.249352    1.797879    0.615963
H                -0.527942    1.912565    1.053981
C                 2.381293    0.740159   -3.472129
H                 3.340618    0.585049   -3.968152
H                 1.587813    0.362849   -4.124831
C                 0.738020    2.582451   -2.787874
H                 0.013108    2.143744   -3.480792
H                 0.599050    3.672102   -2.784835
C                 1.149339   -1.887158    1.141049
H                 1.457159   -1.383020    2.067777
H                 1.583232   -2.893405    1.152270
C                -1.060447   -0.626219    1.231270
H                -0.557241   -0.053528    2.018302
H                -2.109641   -0.750327    1.523973
C                -0.374731   -1.981299    1.085559
H                -0.695426   -2.623129    1.913943
H                -0.685607   -2.464419    0.150180
C                 2.156606    2.238904   -3.227935
H                 2.356336    2.758920   -4.171665
H                 2.881354    2.603725   -2.487765
H                 1.099909    2.460989   -0.787778
H                -1.775631   -0.126145   -0.625502
O                -0.411088   -1.677192   -2.680994
N                -0.569220   -0.424219   -2.870650
O                -2.031049   -0.082511   -2.733601
H                -2.441752   -0.961971   -2.596501
45
Fig.9 4-10 TS AF-triplet
Co                -0.852508   -0.202942   -0.513163
O                -1.735742   -0.561974   -2.608902
O                -3.212598    0.985385   -2.001765
N                -1.210128   -0.217051    1.550997
N                -0.995794    1.870369   -0.011838
N                 1.060788    0.339390   -1.355429
N                 0.035768   -2.167142   -0.536828
N                -2.511558   -0.241824   -1.641588
C                -1.232076    0.930229    2.135739
C                -0.984432    2.121973    1.248140
C                -0.739042    2.878204   -1.032988
C                 0.714001    2.799435   -1.527043
C                 1.063598    1.506482   -2.260796
C                 1.535690   -0.896537   -2.015767
C                 1.432328   -2.048001   -1.023069
C                -0.084304   -2.952618    0.715162
C                -1.425897   -2.697653    1.408689
C                -1.437485   -1.456605    2.303091
C                -1.447454    1.146793    3.602733
C                -0.742147    3.452724    1.901764
H                 1.697410    0.543728   -0.581852
H                -0.505452   -2.646543   -1.258378
H                -0.955397    3.890768   -0.678278
H                -1.413728    2.654541   -1.864634
H                 1.396224    2.940653   -0.677470
H                 0.871758    3.634303   -2.219552
H                 2.053258    1.609056   -2.729491
H                 0.331299    1.308022   -3.051305
H                 2.571234   -0.787291   -2.364904
H                 0.892286   -1.074987   -2.883529
H                 2.064776   -1.828098   -0.155425
H                 1.783051   -2.984140   -1.474787
H                 0.734313   -2.648123    1.377473
H                 0.043460   -4.021141    0.498497
H                -1.662329   -3.555204    2.049059
H                -2.222210   -2.626151    0.654969
H                -0.659074   -1.551438    3.071680
H                -2.401407   -1.392119    2.823171
H                -0.470942    1.222478    4.102412
H                -1.999306    0.320462    4.056157
H                -1.981844    2.084293    3.782343
H                -0.268934    4.163762    1.222697
H                -0.100177    3.320726    2.779505
H                -1.691957    3.876413    2.255007
H                -3.668407    1.220048   -1.171006
45
Fig.9 4-10 TS quintet
C                 2.896032   -1.315784   -0.407021
C                 3.292006   -0.542411   -1.640056
N                 1.640910   -1.293839   -0.119602
N                 2.304438   -0.121317   -2.347463
C                 4.752114   -0.325034   -1.903914
H                 4.930322    0.385176   -2.711899
H                 5.231587    0.050424   -0.991818
H                 5.234364   -1.279893   -2.151092
C                 3.907257   -2.051203    0.417288
H                 3.613809   -3.106251    0.495897
H                 4.913511   -1.990167    0.002427
H                 3.911424   -1.645176    1.437982
Co                 0.406411   -0.179054   -1.387187
N                 0.492132    1.974178   -1.478780
N                -1.087124    0.210506    0.093198
C                -0.848269    2.399385   -1.011741
H                -0.888392    3.486549   -0.864859
H                -1.566631    2.124219   -1.789914
C                -1.170599    1.679469    0.292849
H                -2.158734    1.977187    0.664359
H                -0.423755    1.952259    1.046705
C                 2.451515    0.687819   -3.551441
H                 3.420079    0.536081   -4.036790
H                 1.667289    0.363998   -4.244547
C                 0.836003    2.545583   -2.797604
H                 0.106236    2.156674   -3.515687
H                 0.734129    3.639692   -2.762721
C                 1.122774   -2.019336    1.040680
H                 1.566984   -1.591486    1.950576
H                 1.451561   -3.065411    0.986853
C                -0.968018   -0.554180    1.360706
H                -0.295355    0.002998    2.022499
H                -1.947853   -0.608693    1.851592
C                -0.404285   -1.961022    1.129221
H                -0.702651   -2.599111    1.968833
H                -0.846884   -2.391368    0.220094
C                 2.252751    2.178610   -3.233031
H                 2.482764    2.743437   -4.143708
H                 2.973339    2.483769   -2.462139
H                 1.182067    2.306093   -0.801421
H                -1.936793   -0.094289   -0.387775
O                -0.519390   -1.353407   -3.168429
N                -1.192095   -0.248160   -2.978492
O                -2.589153   -0.553678   -2.671134
H                -2.636970   -1.528824   -2.767398
45
Fig.10 5 AF-singlet
Co                -0.076610   -0.002274   -0.102426
O                -2.766579    0.771071   -0.978549
O                -2.228409   -1.384529   -1.896720
N                -1.039331   -0.189314    1.587405
N                -0.302054    1.898409    0.293058
N                 1.263810    0.242252   -1.551528
N                 0.086737   -1.932856   -0.504317
N                -1.778094    0.199450   -1.430544
C                -1.333473    0.935409    2.157717
C                -1.031645    2.136678    1.333815
C                -0.028600    2.973112   -0.664947
C                 1.202893    2.711566   -1.527884
C                 1.116820    1.455075   -2.387146
C                 1.310403   -1.006835   -2.353060
C                 1.268957   -2.159473   -1.365641
C                -0.028539   -2.901022    0.601796
C                -1.325111   -2.664309    1.370645
C                -1.289378   -1.453225    2.296492
C                -1.921655    1.082255    3.527597
C                -1.597864    3.480911    1.678259
H                 2.165888    0.320121   -1.070399
H                -0.762972   -2.018899   -1.095871
H                 0.095262    3.924443   -0.138285
H                -0.917243    3.059273   -1.305938
H                 2.099643    2.660238   -0.894918
H                 1.322035    3.576664   -2.189416
H                 1.907724    1.461590   -3.147955
H                 0.146134    1.387282   -2.888577
H                 2.206458   -1.032886   -2.983261
H                 0.421962   -1.018725   -2.991815
H                 2.164446   -2.154181   -0.733136
H                 1.202588   -3.128151   -1.875474
H                 0.842599   -2.788223    1.258518
H                -0.015313   -3.917908    0.187435
H                -1.531705   -3.539782    1.995915
H                -2.154361   -2.565415    0.658528
H                -0.488519   -1.582442    3.037601
H                -2.236997   -1.388295    2.839845
H                -1.601061    2.025709    3.978527
H                -1.621771    0.257580    4.178398
H                -3.019254    1.093844    3.466583
H                -2.069685    3.920890    0.792194
H                -0.798039    4.161762    1.999486
H                -2.339262    3.410719    2.475764
H                -2.880309   -1.581452   -1.197270
45
Fig.9 5 triplet
Co                 0.013683    0.000835   -0.061434
O                -2.824706    0.869948   -0.802874
O                -2.325668   -1.196445   -1.769712
N                -0.930078   -0.194174    1.640364
N                -0.194221    1.895621    0.347438
N                 1.296603    0.233311   -1.565667
N                 0.102347   -1.933058   -0.510013
N                -1.849148    0.182361   -1.163800
C                -1.328093    0.928648    2.153819
C                -1.017239    2.117883    1.326348
C                 0.071688    2.972617   -0.609855
C                 1.272041    2.702298   -1.510661
C                 1.133912    1.458364   -2.381393
C                 1.283924   -1.006721   -2.384335
C                 1.250764   -2.173571   -1.413364
C                -0.004133   -2.913934    0.587125
C                -1.275439   -2.655562    1.390424
C                -1.188920   -1.460649    2.336892
C                -2.031408    1.071524    3.471200
C                -1.678981    3.439787    1.567846
H                 2.222341    0.289627   -1.129507
H                -0.762445   -2.003836   -1.070165
H                 0.226464    3.914501   -0.072494
H                -0.832265    3.089125   -1.225130
H                 2.187042    2.625464   -0.907211
H                 1.387439    3.572910   -2.165647
H                 1.893171    1.462019   -3.173793
H                 0.143046    1.412467   -2.844748
H                 2.155252   -1.044173   -3.047641
H                 0.372751   -0.990487   -2.990642
H                 2.164392   -2.195966   -0.808421
H                 1.146568   -3.132836   -1.934263
H                 0.886995   -2.827312    1.219857
H                -0.025375   -3.925064    0.159510
H                -1.491503   -3.536135    2.005189
H                -2.117104   -2.521001    0.697791
H                -0.368603   -1.620319    3.050375
H                -2.120134   -1.395091    2.906752
H                -1.841227    2.058669    3.900653
H                -1.693012    0.310998    4.179583
H                -3.116975    0.961015    3.339883
H                -2.142093    3.786942    0.635783
H                -0.939361    4.194535    1.866967
H                -2.447354    3.373654    2.339384
H                -3.024410   -1.462683   -1.139912
45
Fig.10 5-11 TS AF-singlet
Co                -0.153286    0.027278   -0.151461
O                -2.776975    0.534844   -0.973063
O                -1.948656   -2.130439   -2.014961
N                -1.094655   -0.141846    1.553500
N                -0.339077    1.953743    0.261133
N                 1.205554    0.261431   -1.575174
N                 0.026165   -1.873133   -0.509389
N                -1.711847    0.261347   -1.380083
C                -1.325488    0.984014    2.148306
C                -1.012992    2.194741    1.337445
C                -0.018108    3.026650   -0.689412
C                 1.209459    2.726627   -1.546679
C                 1.096850    1.476282   -2.411349
C                 1.267174   -0.996786   -2.360863
C                 1.213390   -2.121378   -1.342695
C                -0.084808   -2.831699    0.593294
C                -1.383157   -2.615458    1.365895
C                -1.359203   -1.393784    2.274783
C                -1.854221    1.098026    3.544367
C                -1.516905    3.530134    1.791257
H                 2.091041    0.332624   -1.062145
H                -0.970149   -2.046328   -1.247571
H                 0.147427    3.967052   -0.157821
H                -0.895033    3.152262   -1.339214
H                 2.100154    2.646670   -0.908304
H                 1.357182    3.591321   -2.202699
H                 1.896509    1.463146   -3.162526
H                 0.132429    1.435612   -2.929410
H                 2.172395   -1.022598   -2.977960
H                 0.385889   -1.020806   -3.008213
H                 2.128307   -2.115510   -0.729286
H                 1.142198   -3.100596   -1.837342
H                 0.780598   -2.752029    1.270751
H                -0.079061   -3.848978    0.172654
H                -1.573862   -3.485518    2.004336
H                -2.214759   -2.538703    0.654923
H                -0.569843   -1.510988    3.031272
H                -2.312029   -1.309277    2.808714
H                -1.771694    2.118337    3.922247
H                -1.301998    0.422035    4.207362
H                -2.910161    0.794832    3.572172
H                -1.583504    4.245739    0.970484
H                -0.852862    3.937185    2.566311
H                -2.509061    3.412541    2.239679
H                -2.710090   -2.023598   -1.422631
45
Fig.10 5-11 TS triplet
Co                -0.529835   -0.002789   -0.437601
O                -3.247994   -0.230006   -0.891654
O                -1.859769   -2.540986   -2.285913
N                -1.187187   -0.128178    1.580757
N                -0.698350    1.979066    0.082715
N                 1.210091    0.354825   -1.509468
N                -0.037719   -1.938574   -0.641558
N                -2.117436   -0.092083   -1.133158
C                -1.285920    1.008682    2.167958
C                -0.972944    2.222844    1.314827
C                -0.426471    2.983645   -0.940604
C                 0.979881    2.829582   -1.537648
C                 1.193233    1.562642   -2.362880
C                 1.465848   -0.903927   -2.253194
C                 1.296108   -2.047573   -1.264941
C                -0.166503   -2.792641    0.551334
C                -1.502908   -2.569630    1.265650
C                -1.496614   -1.395426    2.245642
C                -1.682349    1.225803    3.595381
C                -1.040340    3.564051    1.978696
H                 1.963900    0.469113   -0.825691
H                -0.845136   -2.269828   -1.398176
H                -0.554678    4.001164   -0.565593
H                -1.166337    2.816971   -1.734178
H                 1.729001    2.881998   -0.736209
H                 1.143266    3.690439   -2.195398
H                 2.143493    1.631990   -2.909170
H                 0.384929    1.437480   -3.091420
H                 2.467764   -0.899665   -2.699547
H                 0.719581   -0.968130   -3.051524
H                 2.070714   -1.978455   -0.488069
H                 1.405381   -3.017541   -1.769578
H                 0.667564   -2.594785    1.239819
H                -0.086423   -3.842293    0.231485
H                -1.748704   -3.465887    1.846359
H                -2.294790   -2.441621    0.516757
H                -0.742338   -1.572358    3.023751
H                -2.471138   -1.322676    2.742576
H                -0.850627    1.698437    4.133426
H                -1.943036    0.292194    4.095456
H                -2.531395    1.917997    3.646316
H                -0.699383    4.376283    1.337344
H                -0.428023    3.547303    2.887572
H                -2.073890    3.762054    2.290852
H                -2.633279   -2.524490   -1.700868
44
Fig. S19 6-21 TS quintet
C                 2.765029   -1.383661   -0.506368
C                 3.162308   -0.684158   -1.692562
N                 1.443956   -1.422501   -0.233556
N                 2.172794   -0.260504   -2.506894
C                 4.607334   -0.391174   -2.020392
H                 4.749319    0.686568   -2.178261
H                 5.291446   -0.700271   -1.228517
H                 4.916219   -0.887714   -2.952374
C                 3.740906   -2.067847    0.418261
H                 3.405708   -3.093074    0.626291
H                 4.751169   -2.125308    0.009508
H                 3.792230   -1.556042    1.391224
Co                 0.363421   -0.213877   -1.514105
N                 0.448276    1.976702   -1.499729
N                -1.105973    0.289844    0.091672
C                -0.886638    2.438052   -1.077857
H                -0.923434    3.531229   -0.961521
H                -1.598572    2.148475   -1.859041
C                -1.223592    1.755173    0.242860
H                -2.219864    2.054791    0.594940
H                -0.491001    2.070375    0.995630
C                 2.445443    0.684769   -3.577983
H                 3.435997    0.530379   -4.026395
H                 1.704496    0.521987   -4.371653
C                 0.918541    2.600674   -2.751239
H                 0.216418    2.322721   -3.544005
H                 0.892056    3.696832   -2.649966
C                 0.973135   -2.079301    0.972415
H                 1.499252   -1.694871    1.863207
H                 1.182790   -3.161973    0.940915
C                -0.928258   -0.411277    1.380825
H                -0.136430    0.110171    1.932628
H                -1.848575   -0.336234    1.979027
C                -0.529667   -1.878457    1.189051
H                -0.813814   -2.436589    2.089831
H                -1.094749   -2.305718    0.350151
C                 2.335143    2.152521   -3.121032
H                 2.684208    2.796651   -3.939010
H                 3.006319    2.316738   -2.265586
H                 1.110795    2.231623   -0.764320
H                -1.965889   -0.057594   -0.332575
O                -0.946846    0.121895   -3.508378
N                -1.633974   -0.904495   -3.272363
O                -1.295603   -1.488808   -2.193503
45
Fig.9 7 AF-singlet
C                 2.716470   -1.462227   -0.506007
C                 3.191493   -0.655246   -1.661177
N                 1.536637   -1.138331   -0.076235
N                 2.475554    0.395153   -1.903255
C                 4.378373   -1.089615   -2.467357
H                 4.228499   -0.863066   -3.526670
H                 5.281095   -0.561275   -2.129709
H                 4.550418   -2.162897   -2.356008
C                 3.565793   -2.536615    0.099261
H                 3.191733   -3.526424   -0.198480
H                 4.606017   -2.447360   -0.219535
H                 3.519626   -2.480903    1.192066
Co                 0.791078    0.464211   -0.913342
N                 0.271547    2.305125   -1.470234
N                -0.948005    0.439303    0.052765
C                -1.193478    2.440026   -1.269773
H                -1.499928    3.491143   -1.315898
H                -1.686584    1.884642   -2.073202
C                -1.505614    1.815093    0.077732
H                -2.581691    1.796427    0.283530
H                -0.999964    2.365910    0.878726
C                 2.785679    1.247906   -3.056239
H                 3.868624    1.299287   -3.202898
H                 2.348855    0.766220   -3.941982
C                 0.713370    2.741254   -2.813568
H                 0.231862    2.087202   -3.546767
H                 0.372025    3.770342   -2.983203
C                 0.979806   -1.852463    1.081818
H                 1.498057   -1.477669    1.975989
H                 1.206875   -2.920226    0.996499
C                -0.982079   -0.223012    1.375664
H                -0.330412    0.341762    2.052021
H                -2.006380   -0.181910    1.767544
C                -0.525726   -1.672792    1.250449
H                -0.809589   -2.209717    2.162212
H                -1.047919   -2.146733    0.411338
C                 2.232053    2.664282   -2.923493
H                 2.544509    3.215395   -3.817286
H                 2.685711    3.165380   -2.057152
H                 0.722776    2.930371   -0.794456
H                -1.536407   -0.117283   -0.577057
O                -0.159569   -0.367160   -2.658702
N                -1.093113   -1.239865   -2.493399
O                -0.470976   -2.532919   -2.074021
H                 0.473759   -2.295713   -1.976413
45
Fig.9 7 AF-triplet
C                 2.841156   -1.351617   -0.447321
C                 3.263994   -0.553622   -1.652320
N                 1.585845   -1.305360   -0.161474
N                 2.297225   -0.151051   -2.398909
C                 4.727310   -0.280970   -1.845270
H                 4.906771    0.522455   -2.561023
H                 5.176132   -0.005099   -0.883957
H                 5.238088   -1.189523   -2.191502
C                 3.837487   -2.128902    0.356988
H                 3.494587   -3.166332    0.459372
H                 4.831699   -2.122876   -0.091313
H                 3.896965   -1.711046    1.371551
Co                 0.372333   -0.181584   -1.461394
N                 0.498563    1.972011   -1.522583
N                -1.088206    0.249963    0.061465
C                -0.851795    2.403553   -1.095929
H                -0.904681    3.494762   -0.983908
H                -1.554317    2.098119   -1.879023
C                -1.193612    1.718623    0.222974
H                -2.191688    2.017349    0.566962
H                -0.464580    2.021104    0.983376
C                 2.497264    0.695833   -3.570079
H                 3.479046    0.537452   -4.026706
H                 1.731507    0.417232   -4.301208
C                 0.902080    2.570855   -2.810711
H                 0.190114    2.225328   -3.567029
H                 0.828047    3.666152   -2.746617
C                 1.058014   -2.044193    0.986112
H                 1.539160   -1.665676    1.899005
H                 1.337110   -3.102408    0.894935
C                -0.952537   -0.484803    1.340853
H                -0.230490    0.058144    1.961654
H                -1.912836   -0.486851    1.873172
C                -0.461229   -1.918867    1.112624
H                -0.766300   -2.537932    1.964019
H                -0.947849   -2.333421    0.218882
C                 2.324189    2.179696   -3.206743
H                 2.603677    2.769989   -4.087009
H                 3.022324    2.437727   -2.398681
H                 1.165770    2.282080   -0.812634
H                -1.929812   -0.091200   -0.409174
O                -0.706478   -0.226936   -3.149933
N                -1.980162   -0.489124   -3.237528
O                -2.372753   -1.444921   -2.195426
H                -1.546276   -1.899100   -1.924446
45
Fig.9 7 quintet
C                 2.827630   -1.363385   -0.465131
C                 3.267579   -0.562328   -1.663291
N                 1.569638   -1.312034   -0.186945
N                 2.305389   -0.092101   -2.373508
C                 4.739217   -0.371309   -1.887016
H                 4.950330    0.390344   -2.638427
H                 5.214287   -0.077036   -0.943538
H                 5.199329   -1.318600   -2.197753
C                 3.809879   -2.150495    0.346387
H                 3.461115   -3.186829    0.439316
H                 4.809751   -2.146662   -0.088117
H                 3.858000   -1.738348    1.363928
Co                 0.376806   -0.124622   -1.421438
N                 0.478957    2.018886   -1.502798
N                -1.095154    0.280063    0.085721
C                -0.875458    2.437450   -1.068316
H                -0.937525    3.527981   -0.957812
H                -1.579510    2.126152   -1.848558
C                -1.205130    1.748913    0.252062
H                -2.202096    2.041861    0.603267
H                -0.471846    2.052044    1.007944
C                 2.500364    0.750705   -3.546132
H                 3.487072    0.612429   -3.998058
H                 1.743527    0.451673   -4.278585
C                 0.861352    2.597954   -2.807202
H                 0.156246    2.215198   -3.552852
H                 0.757843    3.691752   -2.768484
C                 1.043072   -2.040629    0.969765
H                 1.545218   -1.669739    1.874290
H                 1.303862   -3.102922    0.874436
C                -0.945694   -0.457652    1.362551
H                -0.209109    0.079320    1.971235
H                -1.897786   -0.450754    1.908953
C                -0.471187   -1.895951    1.128134
H                -0.760156   -2.505772    1.991742
H                -0.984136   -2.315260    0.252475
C                 2.292045    2.233615   -3.197424
H                 2.559036    2.819359   -4.084495
H                 2.982656    2.518552   -2.391987
H                 1.148262    2.348928   -0.803958
H                -1.937830   -0.063433   -0.381459
O                -0.496374   -0.494891   -3.252302
N                -1.795107   -0.668896   -3.367339
O                -2.292611   -1.462139   -2.236357
H                -1.500896   -1.906377   -1.868830
45
Fig.S19 7-24 TS singlet
C                 2.660844   -1.147441   -0.543409
C                 3.051104   -0.693342   -1.873163
N                 1.643831   -0.478058   -0.019770
N                 2.144175    0.034751   -2.476456
C                 4.426155   -0.996216   -2.393161
H                 4.608854   -0.562490   -3.377136
H                 5.189363   -0.631288   -1.694133
H                 4.551629   -2.083235   -2.471375
C                 3.437445   -2.189129    0.207621
H                 2.758023   -2.950250    0.609744
H                 4.168757   -2.678867   -0.437790
H                 3.970627   -1.743293    1.058783
Co                 0.506968    0.082807   -1.446855
N                 0.650106    2.042357   -1.215691
N                -1.116973    0.171605   -0.290552
C                -0.666769    2.506446   -0.700256
H                -0.587731    3.523738   -0.303508
H                -1.361383    2.504648   -1.547347
C                -1.129179    1.518924    0.347264
H                -2.135005    1.755325    0.709752
H                -0.444435    1.506525    1.197109
C                 2.388542    0.967546   -3.560920
H                 3.337584    0.767643   -4.063102
H                 1.577506    0.867899   -4.290002
C                 1.028818    2.804880   -2.436016
H                 0.242740    2.623903   -3.175934
H                 1.025543    3.871507   -2.181405
C                 1.123110   -0.797784    1.306040
H                 0.903974    0.138956    1.828452
H                 1.880884   -1.323895    1.891706
C                -1.383822   -0.935513    0.685890
H                -1.937768   -0.499048    1.524282
H                -2.040829   -1.650720    0.186501
C                -0.136318   -1.666857    1.204526
H                -0.371897   -2.061454    2.199766
H                 0.097245   -2.512685    0.551746
C                 2.383282    2.398242   -3.001583
H                 2.626413    3.090106   -3.816285
H                 3.161322    2.494559   -2.232917
H                 1.358507    2.209565   -0.496737
H                -1.895729    0.160679   -0.952146
O                -0.512410    0.120608   -3.109035
N                -0.664259   -1.511180   -2.925177
O                 0.142478   -1.717207   -1.869092
H                -1.436540    0.426930   -3.036438
45
Fig.S19 7-24 TS triplet
C                 2.799911   -1.132771   -0.359216
C                 3.162349   -0.562928   -1.700292
N                 1.582715   -0.898163   -0.007230
N                 2.168303   -0.086780   -2.376620
C                 4.605752   -0.542232   -2.098980
H                 4.766637   -0.157518   -3.106109
H                 5.164680    0.081147   -1.388403
H                 5.020699   -1.554814   -2.029964
C                 3.857220   -1.855333    0.420860
H                 3.501145   -2.202772    1.391254
H                 4.226128   -2.712061   -0.157085
H                 4.711503   -1.185549    0.580617
Co                 0.464956    0.020561   -1.458609
N                 0.835447    2.021676   -1.223368
N                -1.114208    0.299142   -0.283192
C                -0.363665    2.593423   -0.559506
H                -0.137184    3.554972   -0.084667
H                -1.120851    2.753659   -1.335197
C                -0.869562    1.576123    0.444248
H                -1.786596    1.920173    0.936759
H                -0.112356    1.383465    1.210084
C                 2.321194    0.723001   -3.583193
H                 3.196435    0.436644   -4.171553
H                 1.425159    0.567554   -4.192724
C                 1.152474    2.728307   -2.491067
H                 0.290684    2.589443   -3.153086
H                 1.261497    3.802342   -2.289521
C                 0.959807   -1.377050    1.222216
H                 0.914449   -0.537038    1.928075
H                 1.533684   -2.181472    1.691294
C                -1.517645   -0.807706    0.645660
H                -1.817154   -0.354036    1.597499
H                -2.399644   -1.291080    0.217581
C                -0.454010   -1.882480    0.903717
H                -0.805187   -2.473308    1.758088
H                -0.391729   -2.554240    0.042018
C                 2.417082    2.199329   -3.164133
H                 2.598593    2.801054   -4.061805
H                 3.279924    2.323097   -2.496205
H                 1.634372    2.122123   -0.593493
H                -1.891223    0.461517   -0.926845
O                -1.511698    0.002668   -3.356185
N                -1.520866   -1.406816   -2.873065
O                -0.368206   -1.602993   -2.307634
H                -2.446233    0.157920   -3.589230
45
Fig.9 8 AF-triplet
C                 2.798889   -1.356752   -0.456495
C                 3.225774   -0.567299   -1.666042
N                 1.546419   -1.290803   -0.161411
N                 2.259069   -0.139031   -2.398221
C                 4.693044   -0.333359   -1.876853
H                 4.888318    0.440289   -2.620388
H                 5.153082   -0.035407   -0.927208
H                 5.181286   -1.264880   -2.192897
C                 3.786923   -2.149613    0.342879
H                 3.439704   -3.187618    0.425430
H                 4.784749   -2.140212   -0.096747
H                 3.838697   -1.749126    1.364675
Co                 0.341046   -0.147966   -1.449788
N                 0.488993    2.003924   -1.506948
N                -1.103042    0.296834    0.084992
C                -0.854131    2.449021   -1.071971
H                -0.895191    3.540594   -0.958543
H                -1.564478    2.151755   -1.851178
C                -1.194615    1.766158    0.248255
H                -2.187994    2.073410    0.598269
H                -0.458568    2.061517    1.004687
C                 2.459184    0.707182   -3.569614
H                 3.434417    0.538888   -4.036226
H                 1.683314    0.439164   -4.294075
C                 0.891760    2.600034   -2.796576
H                 0.171182    2.264122   -3.549149
H                 0.831237    3.696045   -2.730565
C                 1.018550   -2.022950    0.990618
H                 1.511895   -1.650292    1.899452
H                 1.284249   -3.084410    0.897295
C                -0.968427   -0.439512    1.363225
H                -0.234938    0.093669    1.979057
H                -1.925029   -0.429019    1.902137
C                -0.497600   -1.879400    1.130910
H                -0.802205   -2.494397    1.985414
H                -0.997796   -2.288224    0.242138
C                 2.306526    2.192263   -3.201980
H                 2.587781    2.780812   -4.082849
H                 3.012813    2.440186   -2.397820
H                 1.163584    2.305564   -0.800369
H                -1.950663   -0.036081   -0.380961
O                -0.743919   -0.190647   -3.133469
N                -2.018980   -0.448144   -3.217490
O                -2.415784   -1.391186   -2.165896
H                -1.593248   -1.853120   -1.895904
45
Fig.9 8 quintet
C                 2.780581   -1.368691   -0.474366
C                 3.222589   -0.571557   -1.673944
N                 1.524819   -1.303097   -0.188887
N                 2.261573   -0.092115   -2.379681
C                 4.694877   -0.393358   -1.904042
H                 4.909192    0.369323   -2.653530
H                 5.177147   -0.106990   -0.961773
H                 5.144840   -1.343590   -2.220585
C                 3.758444   -2.167985    0.330505
H                 3.399389   -3.200913    0.422467
H                 4.756137   -2.173433   -0.108961
H                 3.815858   -1.759146    1.348873
Co                 0.339072   -0.100644   -1.415553
N                 0.477386    2.043410   -1.490581
N                -1.104917    0.328049    0.111328
C                -0.865365    2.482938   -1.041958
H                -0.909250    3.574198   -0.929732
H                -1.582340    2.183413   -1.815089
C                -1.191577    1.797976    0.280997
H                -2.180519    2.104842    0.642846
H                -0.446223    2.089187    1.029709
C                 2.460933    0.749799   -3.552313
H                 3.441869    0.596212   -4.011863
H                 1.693842    0.464523   -4.279514
C                 0.857537    2.620270   -2.796512
H                 0.140719    2.250117   -3.537444
H                 0.771063    3.715445   -2.754235
C                 0.998274   -2.028067    0.970266
H                 1.515071   -1.669186    1.871345
H                 1.241320   -3.093899    0.867595
C                -0.958145   -0.413818    1.385851
H                -0.206834    0.108748    1.988985
H                -1.905435   -0.390589    1.940115
C                -0.511449   -1.859559    1.144824
H                -0.801401   -2.465765    2.010634
H                -1.040690   -2.268800    0.274215
C                 2.279271    2.235094   -3.199164
H                 2.548341    2.818618   -4.087058
H                 2.980554    2.507304   -2.398520
H                 1.158993    2.359123   -0.797050
H                -1.957450   -0.000943   -0.348596
O                -0.548172   -0.467172   -3.240628
N                -1.848744   -0.629868   -3.347619
O                -2.350407   -1.399586   -2.201602
H                -1.564893   -1.857837   -1.837958
45
Fig.9 8-9 MECP AF-singlet
C                 2.850641   -1.454037   -0.418860
C                 3.304867   -0.658798   -1.608632
N                 1.640921   -1.218676   -0.034585
N                 2.548302    0.339986   -1.913381
C                 4.533548   -1.056432   -2.372388
H                 4.334975   -1.009660   -3.448409
H                 5.355158   -0.359700   -2.155806
H                 4.857252   -2.066377   -2.113539
C                 3.776868   -2.436718    0.229718
H                 3.628387   -3.432664   -0.212155
H                 4.820317   -2.150076    0.073551
H                 3.578208   -2.509271    1.302509
Co                 0.758547    0.344991   -0.979113
N                 0.255447    2.270678   -1.493834
N                -1.001091    0.367381    0.054977
C                -1.195721    2.421272   -1.232743
H                -1.493038    3.476884   -1.234910
H                -1.727969    1.895783   -2.031508
C                -1.484721    1.767531    0.114349
H                -2.553854    1.807038    0.355333
H                -0.928753    2.283569    0.905918
C                 2.807195    1.164772   -3.094824
H                 3.884665    1.253064   -3.269786
H                 2.370511    0.638691   -3.955169
C                 0.679138    2.642484   -2.860870
H                 0.190017    1.951438   -3.554305
H                 0.338718    3.662129   -3.086317
C                 1.068197   -1.904757    1.128775
H                 1.540391   -1.490926    2.031079
H                 1.318862   -2.970703    1.089663
C                -0.960599   -0.310739    1.368556
H                -0.304512    0.269140    2.028700
H                -1.967649   -0.313048    1.806678
C                -0.451395   -1.749141    1.224767
H                -0.770811   -2.316820    2.105895
H                -0.928387   -2.215485    0.352379
C                 2.203133    2.569251   -2.991457
H                 2.491140    3.104115   -3.903539
H                 2.660826    3.104641   -2.147676
H                 0.748710    2.886174   -0.840906
H                -1.639755   -0.162701   -0.551410
O                 0.024690   -0.615332   -2.683207
N                -1.197322   -0.398186   -3.033909
O                -2.098432   -1.241183   -2.179993
H                -1.489739   -1.907600   -1.797815
45
Fig.9 8-9 MECP AF-triplet
C                 2.850641   -1.454037   -0.418860
C                 3.304867   -0.658798   -1.608632
N                 1.640921   -1.218676   -0.034585
N                 2.548302    0.339986   -1.913381
C                 4.533548   -1.056432   -2.372388
H                 4.334975   -1.009660   -3.448409
H                 5.355158   -0.359700   -2.155806
H                 4.857252   -2.066377   -2.113539
C                 3.776868   -2.436718    0.229718
H                 3.628387   -3.432664   -0.212155
H                 4.820317   -2.150076    0.073551
H                 3.578208   -2.509271    1.302509
Co                 0.758547    0.344991   -0.979113
N                 0.255447    2.270678   -1.493834
N                -1.001091    0.367381    0.054977
C                -1.195721    2.421272   -1.232743
H                -1.493038    3.476884   -1.234910
H                -1.727969    1.895783   -2.031508
C                -1.484721    1.767531    0.114349
H                -2.553854    1.807038    0.355333
H                -0.928753    2.283569    0.905918
C                 2.807195    1.164772   -3.094824
H                 3.884665    1.253064   -3.269786
H                 2.370511    0.638691   -3.955169
C                 0.679138    2.642484   -2.860870
H                 0.190017    1.951438   -3.554305
H                 0.338718    3.662129   -3.086317
C                 1.068197   -1.904757    1.128775
H                 1.540391   -1.490926    2.031079
H                 1.318862   -2.970703    1.089663
C                -0.960599   -0.310739    1.368556
H                -0.304512    0.269140    2.028700
H                -1.967649   -0.313048    1.806678
C                -0.451395   -1.749141    1.224767
H                -0.770811   -2.316820    2.105895
H                -0.928387   -2.215485    0.352379
C                 2.203133    2.569251   -2.991457
H                 2.491140    3.104115   -3.903539
H                 2.660826    3.104641   -2.147676
H                 0.748710    2.886174   -0.840906
H                -1.639755   -0.162701   -0.551410
O                 0.024690   -0.615332   -2.683207
N                -1.197322   -0.398186   -3.033909
O                -2.098432   -1.241183   -2.179993
H                -1.489739   -1.907600   -1.797815
45
Fig.9 8-10 TS AF-singlet
C                 2.922264   -1.299626   -0.381156
C                 3.316753   -0.564430   -1.613854
N                 1.681587   -1.141833   -0.038223
N                 2.339992    0.084586   -2.163421
C                 4.731660   -0.660424   -2.094717
H                 4.920289   -0.083731   -2.999750
H                 5.403032   -0.304419   -1.303223
H                 4.984015   -1.712205   -2.280188
C                 3.880754   -2.179219    0.362710
H                 3.621808   -3.234530    0.196947
H                 4.911281   -2.020908    0.042487
H                 3.804977   -1.990300    1.439752
Co                 0.658169    0.061824   -1.192943
N                 0.409401    2.111271   -1.452709
N                -0.969314    0.215780   -0.027122
C                -0.989246    2.415336   -1.067498
H                -1.136821    3.493592   -0.930991
H                -1.635587    2.067288   -1.878398
C                -1.279672    1.652051    0.209399
H                -2.321694    1.775709    0.526799
H                -0.624061    2.006020    1.012436
C                 2.441949    0.836524   -3.410517
H                 3.407937    0.694418   -3.897575
H                 1.662626    0.440577   -4.072773
C                 0.749634    2.652632   -2.787298
H                 0.053981    2.202055   -3.501989
H                 0.592672    3.739621   -2.786448
C                 1.138783   -1.902232    1.092163
H                 1.492713   -1.437107    2.022905
H                 1.531613   -2.924871    1.066617
C                -1.017438   -0.559155    1.237462
H                -0.472543    0.011052    1.998404
H                -2.062603   -0.641380    1.559581
C                -0.387316   -1.938769    1.082978
H                -0.703888   -2.563493    1.925736
H                -0.747851   -2.414687    0.162530
C                 2.186346    2.331979   -3.180935
H                 2.404868    2.851562   -4.120678
H                 2.882068    2.713543   -2.421900
H                 1.024209    2.562961   -0.771205
H                -1.704274   -0.145091   -0.645181
O                -0.160353   -1.395702   -2.402390
N                -0.792957   -0.447573   -3.010840
O                -2.226762   -0.494446   -2.607433
H                -2.332147   -1.399231   -2.243463
45
Fig.9 8-10 TS AF-triplet
C                 2.863400   -1.346753   -0.457906
C                 3.306819   -0.546698   -1.656913
N                 1.600380   -1.315331   -0.201482
N                 2.344447   -0.062959   -2.358215
C                 4.778943   -0.380953   -1.894929
H                 4.995883    0.331063   -2.691874
H                 5.258407   -0.033541   -0.971559
H                 5.229929   -1.349661   -2.146510
C                 3.841694   -2.116151    0.375897
H                 3.523596   -3.164967    0.438044
H                 4.856848   -2.072941   -0.018816
H                 3.837364   -1.721608    1.401351
Co                 0.418025   -0.121857   -1.426516
N                 0.470576    2.025666   -1.511766
N                -1.091280    0.255152    0.043347
C                -0.880258    2.440236   -1.065072
H                -0.935675    3.527880   -0.925332
H                -1.586438    2.150774   -1.850144
C                -1.207316    1.719899    0.239379
H                -2.205740    2.001764    0.596332
H                -0.475898    2.010817    1.002117
C                 2.524965    0.772293   -3.537067
H                 3.514414    0.653264   -3.988714
H                 1.774797    0.448162   -4.267709
C                 0.844247    2.597364   -2.821975
H                 0.146270    2.195669   -3.565319
H                 0.722654    3.689891   -2.797335
C                 1.057177   -2.057469    0.937914
H                 1.526999   -1.684429    1.858970
H                 1.338060   -3.114884    0.843856
C                -0.958532   -0.505710    1.308646
H                -0.240121    0.024974    1.944223
H                -1.921353   -0.520722    1.836214
C                -0.463899   -1.934028    1.049755
H                -0.777903   -2.573657    1.882453
H                -0.940927   -2.325314    0.140098
C                 2.282322    2.254516   -3.206705
H                 2.538711    2.834038   -4.100963
H                 2.965854    2.564660   -2.404615
H                 1.145016    2.359214   -0.819680
H                -1.931506   -0.081054   -0.435222
O                -0.415725   -0.990545   -3.015069
N                -1.560537   -0.360063   -3.005350
O                -2.517029   -1.119676   -2.216231
H                -2.006802   -1.891307   -1.885522
45
Fig.9 9 AF-singlet
C                 2.829870   -1.430522   -0.421508
C                 3.289331   -0.632112   -1.591004
N                 1.622240   -1.166356   -0.036096
N                 2.523144    0.367221   -1.885465
C                 4.511389   -1.024785   -2.365994
H                 4.301915   -0.988573   -3.440287
H                 5.332387   -0.323577   -2.162722
H                 4.840794   -2.031617   -2.102861
C                 3.732549   -2.438635    0.220161
H                 3.562551   -3.431316   -0.220666
H                 4.780878   -2.172686    0.060099
H                 3.540100   -2.505651    1.294239
Co                 0.823498    0.395010   -0.921079
N                 0.282317    2.219825   -1.500146
N                -0.908129    0.370348    0.050195
C                -1.171675    2.385621   -1.245570
H                -1.452773    3.444579   -1.269054
H                -1.703908    1.849178   -2.036085
C                -1.447621    1.752097    0.106215
H                -2.518128    1.742907    0.342170
H                -0.915162    2.292770    0.897092
C                 2.794118    1.174567   -3.079532
H                 3.872481    1.247982   -3.249257
H                 2.355003    0.638340   -3.931952
C                 0.684826    2.626373   -2.865010
H                 0.200829    1.941947   -3.567705
H                 0.319705    3.643682   -3.055558
C                 1.056368   -1.889896    1.111444
H                 1.528224   -1.493443    2.021164
H                 1.319586   -2.950293    1.039878
C                -0.950607   -0.315213    1.359807
H                -0.325844    0.247882    2.062951
H                -1.983159   -0.302935    1.732164
C                -0.458302   -1.753336    1.223735
H                -0.764217   -2.315186    2.113141
H                -0.943631   -2.224246    0.359268
C                 2.202638    2.580314   -3.005179
H                 2.481477    3.094857   -3.931325
H                 2.660672    3.135382   -2.174745
H                 0.767325    2.848265   -0.851148
H                -1.515385   -0.167274   -0.588004
O                 0.033572   -0.628197   -2.652289
N                -1.169491   -0.405887   -3.014374
O                -2.114720   -1.210720   -2.093346
H                -1.531156   -1.924709   -1.763960
45
Fig.S19 9-19 TS AF-singlet
C                 2.881309   -1.393090   -0.415912
C                 3.323189   -0.615998   -1.607720
N                 1.677831   -1.128748   -0.018980
N                 2.540190    0.364120   -1.922739
C                 4.559698   -1.007266   -2.360325
H                 5.401349   -0.365260   -2.064676
H                 4.831453   -2.044264   -2.150565
H                 4.407821   -0.890561   -3.437365
C                 3.800522   -2.379643    0.237032
H                 3.621513   -3.386804   -0.165489
H                 4.844280   -2.118656    0.043524
H                 3.633636   -2.409956    1.317094
Co                 0.850843    0.410035   -0.910549
N                 0.263038    2.192134   -1.556928
N                -0.858840    0.339639   -0.007948
C                -1.198993    2.313872   -1.317974
H                -1.512434    3.362966   -1.370201
H                -1.705468    1.744614   -2.102984
C                -1.452381    1.683754    0.040516
H                -2.530998    1.629976    0.252517
H                -0.985420    2.297780    0.829355
C                 2.809795    1.172381   -3.117305
H                 3.888168    1.266241   -3.276332
H                 2.389300    0.629831   -3.975512
C                 0.673572    2.587350   -2.922826
H                 0.208842    1.887620   -3.625193
H                 0.290128    3.594348   -3.131067
C                 1.120097   -1.829944    1.144885
H                 1.540766   -1.363383    2.047013
H                 1.441539   -2.876296    1.132888
C                -0.957174   -0.341238    1.284856
H                -0.428656    0.220981    2.073840
H                -2.018190   -0.390031    1.578106
C                -0.402030   -1.761349    1.198463
H                -0.716300   -2.327300    2.083132
H                -0.827145   -2.261213    0.318769
C                 2.193161    2.567871   -3.049201
H                 2.472249    3.087228   -3.972547
H                 2.632932    3.130722   -2.214181
H                 0.719416    2.846936   -0.912942
H                -1.687702   -0.362716   -0.808745
O                 0.012019   -0.845635   -2.685968
N                -1.034391   -0.576715   -3.156629
O                -2.448012   -0.944350   -1.484807
H                -2.152470   -1.866980   -1.400585
45
Fig.9 10 singlet
C                 2.796501   -1.062756   -0.352804
C                 3.113717   -0.573012   -1.728632
N                 1.552991   -0.933392   -0.027881
N                 2.078128   -0.249310   -2.431537
C                 4.548082   -0.450393   -2.136580
H                 4.673314   -0.180406   -3.184908
H                 5.031662    0.314159   -1.513925
H                 5.066088   -1.396821   -1.942757
C                 3.904253   -1.616077    0.489803
H                 4.284087   -2.542657    0.039325
H                 4.736017   -0.901770    0.502464
H                 3.598020   -1.812016    1.517444
Co                 0.389299   -0.197752   -1.460592
N                 0.745025    1.783127   -1.299117
N                -1.113128    0.109834   -0.193038
C                -0.385815    2.382407   -0.544604
H                -0.098872    3.345117   -0.107848
H                -1.203006    2.544033   -1.255180
C                -0.816006    1.384381    0.510587
H                -1.699689    1.734129    1.056927
H                -0.009975    1.206276    1.227733
C                 2.170255    0.494872   -3.686424
H                 3.055890    0.220890   -4.264275
H                 1.278360    0.260799   -4.270762
C                 0.952575    2.473377   -2.600700
H                 0.057399    2.284770   -3.200648
H                 1.029569    3.553412   -2.419644
C                 0.995041   -1.446247    1.227964
H                 0.941234   -0.621955    1.949859
H                 1.633707   -2.224857    1.651554
C                -1.498759   -0.994416    0.734029
H                -1.796664   -0.550700    1.691300
H                -2.374125   -1.492576    0.308270
C                -0.395807   -2.030469    0.963469
H                -0.684588   -2.637782    1.828953
H                -0.327304   -2.699986    0.098471
C                 2.199768    1.991413   -3.337082
H                 2.286369    2.564086   -4.267207
H                 3.092844    2.195101   -2.731174
H                 1.595762    1.893178   -0.741074
H                -1.893881    0.283820   -0.833626
O                -0.482403   -1.599235   -2.425664
N                -0.712751   -0.421300   -2.997055
O                -2.163886   -0.036062   -2.741645
H                -2.558435   -0.882216   -2.447673
45
Fig.9 10 AF-triplet
C                 2.847991   -1.295832   -0.421353
C                 3.261702   -0.504334   -1.632810
N                 1.585503   -1.299176   -0.164855
N                 2.288581   -0.139709   -2.388702
C                 4.720022   -0.209914   -1.831957
H                 4.886415    0.558346   -2.588495
H                 5.155905    0.126875   -0.884016
H                 5.253091   -1.124049   -2.125648
C                 3.854296   -2.032023    0.409909
H                 3.568671   -3.090345    0.472405
H                 4.864674   -1.958533    0.006225
H                 3.845575   -1.638755    1.435580
Co                 0.340035   -0.253962   -1.492645
N                 0.488887    1.908390   -1.537841
N                -1.075445    0.215864    0.079724
C                -0.804069    2.394763   -1.012586
H                -0.785493    3.481964   -0.857347
H                -1.570992    2.162099   -1.758181
C                -1.096009    1.679256    0.300069
H                -2.054055    2.012762    0.719126
H                -0.305825    1.916928    1.021678
C                 2.464200    0.667702   -3.589243
H                 3.448165    0.519688   -4.045539
H                 1.702208    0.339699   -4.304917
C                 0.829600    2.508263   -2.843094
H                 0.102435    2.135370   -3.572326
H                 0.727239    3.601886   -2.785361
C                 1.062852   -2.067422    0.965804
H                 1.515852   -1.690143    1.893454
H                 1.375972   -3.115096    0.861976
C                -0.983382   -0.571762    1.331311
H                -0.294403   -0.051048    2.006488
H                -1.964560   -0.607383    1.822484
C                -0.461144   -1.987205    1.064910
H                -0.770300   -2.642139    1.887609
H                -0.916877   -2.378760    0.144178
C                 2.250221    2.156861   -3.278450
H                 2.478498    2.724264   -4.187929
H                 2.963854    2.468695   -2.503449
H                 1.218011    2.177377   -0.873319
H                -1.941073   -0.044259   -0.399642
O                -0.435216   -1.302956   -3.052802
N                -1.167752   -0.229520   -2.991607
O                -2.477985   -0.557323   -2.455347
H                -2.405014   -1.500391   -2.189372
45
Fig.10 11 AF-singlet
Co                -0.264688   -0.030157   -0.167023
O                -1.813313    0.066273   -2.392808
N                -1.118854   -0.186048    1.607921
N                -0.490082    1.895311    0.225756
N                 1.132611    0.263507   -1.539921
N                 0.154423   -1.865296   -0.384481
N                -1.832123    0.032767   -1.216400
C                -1.315258    0.948417    2.201313
C                -1.057885    2.150563    1.359612
C                -0.242383    2.954469   -0.756804
C                 1.036199    2.729905   -1.564426
C                 1.046064    1.459114   -2.406434
C                 1.324880   -1.009997   -2.277172
C                 1.338508   -2.087273   -1.207369
C                 0.029364   -2.827366    0.700457
C                -1.302640   -2.664995    1.428783
C                -1.351820   -1.442472    2.334892
C                -1.766428    1.113600    3.619366
C                -1.483610    3.517819    1.807414
H                 1.968546    0.388230   -0.957381
H                -1.103672   -2.467053   -1.381535
H                -0.186699    3.929517   -0.266275
H                -1.105281    2.964478   -1.437033
H                 1.904177    2.727363   -0.890948
H                 1.146975    3.588843   -2.235164
H                 1.911435    1.463832   -3.080983
H                 0.137842    1.373232   -3.009635
H                 2.247561   -0.975315   -2.867826
H                 0.466636   -1.134476   -2.944389
H                 2.278211   -2.016330   -0.626030
H                 1.311588   -3.089328   -1.664048
H                 0.862906   -2.760182    1.426196
H                 0.068695   -3.840965    0.266477
H                -1.480635   -3.540780    2.063683
H                -2.106951   -2.622056    0.684407
H                -0.577903   -1.531649    3.109884
H                -2.320921   -1.388623    2.842070
H                -1.254444    1.966812    4.076185
H                -1.571811    0.218903    4.213008
H                -2.844857    1.324677    3.643386
H                -2.036095    4.018933    1.005235
H                -0.603200    4.131726    2.039691
H                -2.117228    3.467916    2.694065
O                -1.828702   -2.942266   -1.898733
H                -1.934058   -3.765905   -1.396033
45
Fig.10 11 triplet
Co                -0.249537    0.000765   -0.165002
O                -1.913871   -0.162161   -2.652825
N                -1.089071   -0.145970    1.607471
N                -0.486642    1.947056    0.224329
N                 1.153793    0.269275   -1.538269
N                 0.099188   -1.852007   -0.407166
N                -1.685925    0.064873   -1.520154
C                -1.285056    0.987538    2.203515
C                -1.042215    2.197454    1.363334
C                -0.233181    2.983593   -0.780272
C                 1.055117    2.739391   -1.567904
C                 1.064283    1.465629   -2.404610
C                 1.317652   -1.005112   -2.282847
C                 1.282730   -2.095527   -1.227684
C                -0.010740   -2.806344    0.687826
C                -1.314424   -2.622054    1.458904
C                -1.318643   -1.389642    2.351946
C                -1.733122    1.101911    3.627269
C                -1.491924    3.529825    1.879105
H                 1.994191    0.383345   -0.960008
H                -1.176441   -2.516258   -1.376658
H                -0.177882    3.972923   -0.321525
H                -1.085646    2.972621   -1.471962
H                 1.914623    2.733402   -0.883712
H                 1.182929    3.592589   -2.242998
H                 1.927726    1.467405   -3.081358
H                 0.154715    1.377215   -3.006429
H                 2.249527   -0.990952   -2.859113
H                 0.470347   -1.097825   -2.968486
H                 2.217966   -2.063120   -0.635958
H                 1.230223   -3.089066   -1.700591
H                 0.847265   -2.749676    1.385239
H                -0.002403   -3.822559    0.257963
H                -1.480537   -3.489886    2.107719
H                -2.143225   -2.577173    0.741645
H                -0.524443   -1.477997    3.107273
H                -2.270621   -1.315138    2.889900
H                -1.667518    2.127282    3.992887
H                -1.119909    0.451329    4.262095
H                -2.773167    0.758721    3.718850
H                -1.526234    4.294597    1.103510
H                -0.820044    3.861755    2.681993
H                -2.491361    3.426524    2.317080
O                -1.868331   -3.073582   -1.851477
H                -1.925084   -3.857295   -1.281898
42
Fig.10 12 AF-singlet
Co                -0.095519   -0.025386   -0.104853
O                -2.656820   -0.066367   -0.869607
N                -1.035888   -0.178052    1.594322
N                -0.336896    1.893587    0.271035
N                 1.217349    0.258483   -1.563707
N                 0.565811   -1.739159   -0.082609
N                -1.538087   -0.026371   -1.263949
C                -1.323485    0.948430    2.166341
C                -1.025357    2.142656    1.342458
C                -0.087671    2.972093   -0.693779
C                 1.098373    2.710774   -1.618008
C                 0.999754    1.427983   -2.436796
C                 1.295308   -1.033139   -2.280604
C                 1.433839   -2.104704   -1.207178
C                 0.008497   -2.879965    0.630440
C                -1.358159   -2.595055    1.247142
C                -1.341847   -1.454295    2.253597
C                -1.918469    1.095391    3.532960
C                -1.544972    3.499552    1.711648
H                 2.113294    0.399987   -1.087874
H                 0.075741    3.915467   -0.164057
H                -1.002477    3.082028   -1.292662
H                 2.028815    2.692423   -1.033995
H                 1.162786    3.562197   -2.304086
H                 1.756702    1.425248   -3.231237
H                 0.011003    1.321126   -2.896326
H                 2.128004   -1.032946   -2.994947
H                 0.353731   -1.152108   -2.824998
H                 2.488807   -2.180965   -0.891036
H                 1.156335   -3.081056   -1.631834
H                 0.689608   -3.217530    1.433760
H                -0.105224   -3.733582   -0.057491
H                -1.703019   -3.496597    1.767182
H                -2.081555   -2.366158    0.454518
H                -0.581563   -1.639498    3.025188
H                -2.314106   -1.380754    2.750882
H                -1.496907    1.975124    4.029607
H                -1.730316    0.214762    4.150022
H                -3.004338    1.246514    3.455693
H                -2.061304    3.945428    0.853589
H                -0.712854    4.165558    1.977091
H                -2.236171    3.449602    2.554217
42
Fig.10 12 triplet
Co                -0.093047   -0.010885   -0.076608
O                -2.161788   -1.040403   -1.803247
N                -1.048655   -0.151333    1.619897
N                -0.349386    1.928534    0.288809
N                 1.198162    0.273745   -1.539047
N                 0.502660   -1.721658   -0.091864
N                -1.622308   -0.099149   -1.282776
C                -1.301595    0.975651    2.202846
C                -1.007446    2.176696    1.373984
C                -0.106450    3.003990   -0.678749
C                 1.076315    2.732309   -1.604121
C                 0.968920    1.443687   -2.412578
C                 1.280343   -1.014180   -2.265132
C                 1.397411   -2.089773   -1.194421
C                -0.064336   -2.860885    0.617931
C                -1.412322   -2.558728    1.266124
C                -1.354323   -1.426933    2.280937
C                -1.857090    1.131511    3.583943
C                -1.509883    3.533741    1.763330
H                 2.099033    0.418981   -1.072335
H                 0.057092    3.951347   -0.156127
H                -1.022977    3.108167   -1.275833
H                 2.008623    2.715780   -1.023094
H                 1.141679    3.577022   -2.298310
H                 1.718412    1.435786   -3.213674
H                -0.024950    1.332598   -2.858350
H                 2.126374   -1.012324   -2.962658
H                 0.347667   -1.128517   -2.824309
H                 2.441677   -2.161680   -0.847682
H                 1.129321   -3.066835   -1.619881
H                 0.632186   -3.216933    1.397849
H                -0.203398   -3.699425   -0.081966
H                -1.757890   -3.459850    1.785851
H                -2.147356   -2.313215    0.490239
H                -0.574566   -1.625180    3.029034
H                -2.311377   -1.344327    2.804804
H                -1.384589    1.987616    4.076877
H                -1.695236    0.237322    4.188306
H                -2.935845    1.334935    3.532268
H                -2.052615    3.981178    0.922443
H                -0.664738    4.194897    1.997667
H                -2.170957    3.487447    2.629679
42
Fig.10 12 quintet
Co                -0.028966   -0.041364   -0.032350
O                -2.341869    1.017998   -1.945791
N                -0.974580   -0.184031    1.662884
N                -0.286384    1.890241    0.312803
N                 1.250923    0.204643   -1.535604
N                 0.339039   -1.842182   -0.224979
N                -1.714114    0.151575   -1.327138
C                -1.303479    0.956360    2.199200
C                -1.046937    2.129774    1.345669
C                -0.082167    2.931945   -0.691686
C                 1.131280    2.675321   -1.581232
C                 1.051149    1.391510   -2.399555
C                 1.259018   -1.068159   -2.297107
C                 1.294514   -2.186443   -1.268505
C                -0.008622   -2.912850    0.684817
C                -1.303206   -2.632210    1.440649
C                -1.220669   -1.437582    2.383968
C                -1.912060    1.097519    3.561833
C                -1.690471    3.456589    1.613574
H                 2.172228    0.305795   -1.097317
H                 0.030318    3.903958   -0.200360
H                -0.991329    2.971473   -1.310303
H                 2.047122    2.664889   -0.974333
H                 1.210623    3.519809   -2.274662
H                 1.826601    1.388089   -3.175628
H                 0.073281    1.289630   -2.877227
H                 2.111375   -1.105106   -2.984105
H                 0.327179   -1.105366   -2.867296
H                 2.299266   -2.271896   -0.821817
H                 1.048313   -3.157462   -1.716091
H                 0.821507   -3.057013    1.398204
H                -0.102918   -3.846623    0.113586
H                -1.547322   -3.514302    2.042734
H                -2.119525   -2.481374    0.723822
H                -0.403760   -1.585555    3.104222
H                -2.154261   -1.360057    2.949415
H                -1.738724    2.099649    3.961248
H                -1.486032    0.362765    4.251116
H                -2.997236    0.928013    3.515032
H                -2.184591    3.817207    0.703624
H                -0.933223    4.202600    1.891840
H                -2.430538    3.392950    2.412905
45
Fig.10 13 AF-singlet
Co                -0.110795    0.155275    0.048889
N                 0.162972   -1.765254    0.249072
C                 1.401368   -2.137544    0.263816
C                 2.365960   -1.047697   -0.049770
N                 1.842681    0.138504   -0.060624
C                 2.702515    1.307446   -0.299935
C                 2.035948    2.626826    0.075427
C                 0.754824    2.912826   -0.700758
N                -0.366742    2.117330   -0.154928
C                -1.642489    2.355272   -0.879309
C                -2.660427    1.376788   -0.321801
N                -2.046836    0.027835   -0.417698
C                -2.823162   -1.022250    0.278656
C                -2.238809   -2.398868   -0.021010
C                -0.900107   -2.688240    0.656379
H                -0.609159   -3.721473    0.447892
H                -1.011485   -2.578777    1.743254
H                -2.945862   -3.159033    0.328844
H                -2.140625   -2.521237   -1.108754
H                -3.867127   -0.977349   -0.057317
H                -2.788474   -0.798874    1.349097
H                -2.040198   -0.221271   -1.412474
H                -3.606850    1.413735   -0.872823
H                -2.845538    1.579122    0.735435
H                -1.461915    2.156354   -1.941543
H                -1.967898    3.395284   -0.762406
H                -0.512124    2.422563    0.811849
H                 0.870815    2.647779   -1.757838
H                 0.496168    3.977295   -0.638230
H                 1.823198    2.642401    1.151391
H                 2.759403    3.422805   -0.131966
H                 2.965768    1.319715   -1.366553
H                 3.631566    1.194279    0.268359
C                 3.809493   -1.351904   -0.305210
H                 4.366499   -1.352527    0.642705
H                 4.258511   -0.607032   -0.966683
H                 3.915083   -2.342426   -0.756859
C                 1.874232   -3.512051    0.634460
H                 1.369800   -3.847384    1.547244
H                 2.952735   -3.530349    0.800448
H                 1.630392   -4.226573   -0.163227
N                -0.416171    0.292276    2.149620
O                 0.959810    0.679488    2.789777
O                -1.256083    1.137873    2.541111
H                 1.553871    0.054781    2.336772
45
Fig.10 13-14 TS AF-singlet
Co                -0.037553   -0.026769   -0.060854
O                -2.451840   -0.725299   -1.450452
O                -2.877373    1.483890    0.099171
N                -0.976307   -0.225922    1.645393
N                -0.180745    1.873174    0.349888
N                 1.228777    0.194216   -1.587200
N                 0.080257   -1.989947   -0.483723
N                -1.758414    0.208003   -1.223555
C                -1.462086    0.889417    2.070096
C                -1.219669    2.048379    1.150458
C                 0.084156    2.940081   -0.618350
C                 1.275674    2.656555   -1.525638
C                 1.101964    1.421620   -2.402497
C                 1.206380   -1.048501   -2.398091
C                 1.217529   -2.204136   -1.414883
C                 0.102268   -2.916649    0.669350
C                -1.143083   -2.716500    1.525321
C                -1.101905   -1.473518    2.411182
C                -2.214759    1.124128    3.341037
C                -1.732942    3.415504    1.523444
H                 2.151282    0.235036   -1.141084
H                -0.773388   -2.201780   -1.006366
H                 0.263425    3.884681   -0.090571
H                -0.811268    3.083441   -1.244311
H                 2.192263    2.548241   -0.928029
H                 1.413481    3.526993   -2.177012
H                 1.860868    1.401708   -3.195312
H                 0.110083    1.407934   -2.867314
H                 2.062035   -1.084083   -3.082000
H                 0.281080   -1.047592   -2.984109
H                 2.139859   -2.187702   -0.823659
H                 1.133801   -3.174024   -1.917524
H                 1.012437   -2.714685    1.245361
H                 0.149544   -3.947957    0.296886
H                -1.254400   -3.579933    2.190400
H                -2.029096   -2.686091    0.876368
H                -0.235044   -1.541381    3.081701
H                -2.005021   -1.459391    3.025637
H                -1.808386    2.011176    3.840607
H                -2.173482    0.280435    4.030040
H                -3.263017    1.343735    3.098559
H                -1.916127    4.012428    0.626484
H                -0.980611    3.934194    2.133820
H                -2.661032    3.344106    2.091784
H                -2.848552    2.214142   -0.543069
45
Fig.10 13-14 TS triplet
Co                 0.007776   -0.047869   -0.008203
O                -2.225260    0.389260   -2.314547
O                -2.841540    1.484091    0.099459
N                -0.919333   -0.233496    1.706211
N                -0.190831    1.852753    0.371345
N                 1.217846    0.159847   -1.590705
N                 0.086360   -2.009774   -0.429997
N                -1.863189    0.167751   -1.208630
C                -1.487246    0.861039    2.080344
C                -1.282075    2.007672    1.126272
C                 0.066340    2.909489   -0.610505
C                 1.261742    2.622810   -1.513362
C                 1.084757    1.392751   -2.397440
C                 1.135856   -1.082000   -2.399645
C                 1.171027   -2.240825   -1.419332
C                 0.148101   -2.943970    0.716550
C                -1.041294   -2.728013    1.645237
C                -0.952210   -1.465650    2.502470
C                -2.304617    1.094301    3.310114
C                -1.781383    3.380144    1.515213
H                 2.158393    0.181120   -1.183310
H                -0.797096   -2.201579   -0.911119
H                 0.241612    3.862363   -0.095148
H                -0.824472    3.046223   -1.245288
H                 2.175010    2.507195   -0.911888
H                 1.408072    3.494880   -2.160982
H                 1.840025    1.377717   -3.194092
H                 0.092169    1.382857   -2.858854
H                 1.958947   -1.134686   -3.121696
H                 0.185262   -1.063096   -2.943013
H                 2.121074   -2.244234   -0.873649
H                 1.044199   -3.207098   -1.920027
H                 1.092280   -2.763954    1.242577
H                 0.152781   -3.974123    0.337821
H                -1.101985   -3.578582    2.333227
H                -1.968564   -2.718376    1.055859
H                -0.023277   -1.500168    3.086919
H                -1.790913   -1.462570    3.201487
H                -1.897350    1.955695    3.853462
H                -2.341463    0.237708    3.982704
H                -3.325095    1.361202    3.006591
H                -1.928400    3.998505    0.626005
H                -1.036387    3.870257    2.156730
H                -2.726653    3.317296    2.055658
H                -2.847935    2.216489   -0.543436
45
Fig.10 13-17 TS AF-singlet
Co                -0.069135    0.262537    0.447188
N                 0.236835   -1.663132    0.669770
C                 1.393399   -2.104848    0.300219
C                 2.355421   -1.037512   -0.138173
N                 1.879088    0.161540   -0.144723
C                 2.732418    1.319934   -0.427679
C                 2.105931    2.620228    0.074508
C                 0.782971    2.954303   -0.608198
N                -0.356556    2.198950   -0.023878
C                -1.566107    2.309360   -0.888340
C                -2.586434    1.280427   -0.439966
N                -1.911486   -0.039610   -0.430582
C                -2.758335   -1.091317    0.174190
C                -2.056940   -2.444791    0.192355
C                -0.854606   -2.511503    1.144510
H                -0.543515   -3.549387    1.271037
H                -1.151767   -2.115449    2.121529
H                -2.779915   -3.196654    0.528360
H                -1.740918   -2.720191   -0.822712
H                -3.700612   -1.163097   -0.385217
H                -2.989343   -0.774571    1.196219
H                -1.738448   -0.305870   -1.402986
H                -3.458784    1.273663   -1.104765
H                -2.918886    1.486492    0.580507
H                -1.253228    2.090975   -1.914941
H                -1.974976    3.325505   -0.855446
H                -0.582481    2.636952    0.872568
H                 0.841449    2.694416   -1.671015
H                 0.565858    4.026631   -0.533609
H                 1.966209    2.576021    1.161592
H                 2.819270    3.425241   -0.134598
H                 2.883821    1.382956   -1.513729
H                 3.713166    1.182287    0.039435
C                 3.760197   -1.418945   -0.490758
H                 4.316347   -1.659981    0.426017
H                 4.279253   -0.619919   -1.022125
H                 3.756645   -2.320022   -1.112688
C                 1.865525   -3.526067    0.278049
H                 1.145248   -4.228480    0.695700
H                 2.807230   -3.604996    0.834396
H                 2.081004   -3.814730   -0.758981
N                -0.951317    0.474951    2.315099
O                 0.671027    0.628043    2.824638
O                -1.541694    1.503430    2.623482
H                 0.937888   -0.309529    2.801468
45
Fig.10 13-17 TS triplet
Co                -1.116616   -0.199851   -0.590123
O                -1.589150    0.315079   -3.618604
O                -3.026704   -0.331475   -0.944119
N                -1.192104   -0.183439    1.537075
N                -1.129106    1.896436   -0.059498
N                 0.906117    0.381133   -1.283295
N                -0.097983   -2.158513   -0.555336
N                -1.540523   -0.557562   -2.853543
C                -1.178433    0.969630    2.106537
C                -0.973448    2.146664    1.191101
C                -0.859733    2.881742   -1.101044
C                 0.630705    2.857194   -1.473838
C                 1.078661    1.565145   -2.151098
C                 1.506465   -0.830754   -1.877243
C                 1.332404   -1.989370   -0.907457
C                -0.292769   -2.996342    0.658609
C                -1.574188   -2.643895    1.415603
C                -1.443979   -1.407544    2.307170
C                -1.340765    1.232026    3.573957
C                -0.590355    3.457956    1.813690
H                 1.399843    0.573502   -0.408028
H                -0.551329   -2.636350   -1.335279
H                -1.152108    3.892103   -0.795791
H                -1.456544    2.601065   -1.975429
H                 1.227062    3.031584   -0.568126
H                 0.825312    3.685321   -2.165053
H                 2.136623    1.656775   -2.438193
H                 0.500896    1.399608   -3.065031
H                 2.573700   -0.680936   -2.091531
H                 0.996659   -1.031043   -2.826241
H                 1.871550   -1.754344    0.017214
H                 1.758256   -2.910424   -1.325251
H                 0.565480   -2.834384    1.320584
H                -0.294238   -4.056560    0.376476
H                -1.831307   -3.485117    2.070411
H                -2.402779   -2.512746    0.709067
H                -0.620350   -1.556852    3.018138
H                -2.362318   -1.284503    2.894310
H                -0.433242    1.712443    3.961212
H                -1.527807    0.318736    4.140318
H                -2.167153    1.936007    3.734553
H                -0.410374    4.237892    1.073145
H                 0.319740    3.319523    2.411195
H                -1.377172    3.788585    2.503019
H                -3.427981    0.448506   -0.524731
45
Fig.10 14 AF-singlet
Co                -0.262422   -0.003544   -0.246866
O                -2.565291   -0.838831   -1.227714
O                -2.686776    2.449464    0.557273
N                -1.267552   -0.203365    1.421710
N                -0.358922    1.839441    0.130424
N                 1.170197    0.266594   -1.638012
N                 0.239554   -1.974151   -0.427344
N                -1.635413   -0.128860   -1.431518
C                -1.666519    0.906908    1.935961
C                -1.378132    2.157653    1.119727
C                -0.416999    2.755407   -1.008130
C                 0.800732    2.677770   -1.926112
C                 0.935935    1.334496   -2.630080
C                 1.493141   -1.041014   -2.255898
C                 1.542347   -2.057271   -1.130638
C                 0.185898   -2.787972    0.805587
C                -1.221001   -2.726962    1.389225
C                -1.516908   -1.451223    2.167394
C                -2.429428    0.992742    3.221412
C                -0.934073    3.333487    2.006066
H                 1.984033    0.545292   -1.082003
H                -0.458451   -2.374590   -1.059564
H                -0.501032    3.792324   -0.652069
H                -1.315117    2.563198   -1.622750
H                 1.717481    2.881510   -1.354817
H                 0.708196    3.457008   -2.692005
H                 1.766922    1.350062   -3.347382
H                 0.015185    1.082205   -3.167488
H                 2.440006   -0.989090   -2.804913
H                 0.687354   -1.284313   -2.957484
H                 2.328495   -1.795504   -0.413849
H                 1.721518   -3.072642   -1.501963
H                 0.926781   -2.389991    1.507922
H                 0.458636   -3.822680    0.561995
H                -1.356033   -3.561306    2.085953
H                -1.952461   -2.856693    0.580969
H                -0.892671   -1.422758    3.070185
H                -2.561260   -1.472460    2.496396
H                -1.830539    0.572478    4.040338
H                -3.345274    0.391644    3.153233
H                -2.700951    2.020070    3.463058
H                -0.629412    4.172747    1.372084
H                -0.079504    3.037200    2.624192
H                -1.746267    3.673721    2.655276
H                -2.635978    3.345982    0.182969
45
Fig.10 14 triplet
Co                -0.234133    0.016263   -0.218434
O                -2.502635   -1.134343   -1.654946
O                -2.668307    2.512210    0.631880
N                -1.281484   -0.189172    1.424953
N                -0.372397    1.851283    0.122958
N                 1.187849    0.286723   -1.609271
N                 0.250978   -1.963725   -0.419707
N                -1.714271   -0.249989   -1.458508
C                -1.649865    0.924148    1.956506
C                -1.355181    2.178334    1.148638
C                -0.482413    2.732577   -1.033917
C                 0.729159    2.678441   -1.962428
C                 0.912359    1.321783   -2.628274
C                 1.551035   -1.023375   -2.204237
C                 1.579854   -2.032558   -1.072141
C                 0.143618   -2.796130    0.796806
C                -1.277290   -2.707420    1.344425
C                -1.554864   -1.444019    2.149431
C                -2.387424    1.012144    3.255247
C                -0.847144    3.330915    2.028356
H                 1.997152    0.604276   -1.067887
H                -0.422167   -2.345917   -1.088707
H                -0.609603    3.773902   -0.704539
H                -1.379424    2.480662   -1.630644
H                 1.641109    2.935654   -1.405766
H                 0.598387    3.429802   -2.750219
H                 1.740895    1.347525   -3.347792
H                 0.000898    1.019921   -3.155845
H                 2.512743   -0.957480   -2.724434
H                 0.771322   -1.285720   -2.927299
H                 2.336126   -1.757180   -0.328922
H                 1.786801   -3.046486   -1.433468
H                 0.874253   -2.428700    1.526121
H                 0.397878   -3.833229    0.543873
H                -1.456621   -3.555442    2.014077
H                -1.990716   -2.792123    0.513977
H                -0.936762   -1.443955    3.056715
H                -2.602346   -1.450825    2.469384
H                -1.772610    0.588627    4.060803
H                -3.306249    0.414355    3.205917
H                -2.648823    2.041155    3.501444
H                -0.560362    4.168567    1.382831
H                 0.032340    3.012879    2.598274
H                -1.620079    3.678533    2.720500
H                -2.633563    3.441292    0.345014
46
Fig.10 15 AF-singlet
Co                -0.660915   -0.077655   -0.343108
O                -1.757175   -1.473720   -2.451485
O                -2.430624    3.123274    1.408118
N                -1.637546   -0.246592    1.355615
N                -1.510461    1.719777   -0.290143
N                 0.899002    0.434898   -1.442584
N                 0.189873   -1.882321   -0.296517
N                -1.885789   -0.572008   -1.717018
C                -1.816831    0.885676    1.945213
C                -1.457908    2.138895    1.146109
C                -1.179027    2.772826   -1.301253
C                 0.268003    2.789792   -1.784326
C                 0.717222    1.496993   -2.458550
C                 1.557792   -0.794704   -1.950689
C                 1.591695   -1.759648   -0.779743
C                 0.061428   -2.655388    0.962620
C                -1.410430   -2.732230    1.366714
C                -1.881143   -1.488543    2.109379
C                -2.274499    1.030735    3.358435
C                -0.051485    2.592535    1.533913
H                 1.516927    0.821992   -0.718921
H                -0.305721   -2.427778   -1.006649
H                -1.454552    3.749787   -0.892006
H                -1.830785    2.574781   -2.157027
H                 0.957941    3.026188   -0.966379
H                 0.343518    3.602080   -2.515759
H                 1.673049    1.652978   -2.972820
H                -0.019721    1.143490   -3.187391
H                 2.560166   -0.564742   -2.326501
H                 0.946543   -1.190248   -2.768577
H                 2.193313   -1.349346    0.038042
H                 1.986179   -2.741076   -1.061364
H                 0.660536   -2.153921    1.730107
H                 0.475551   -3.656127    0.794820
H                -1.555446   -3.585928    2.036602
H                -2.024915   -2.907332    0.473480
H                -1.350069   -1.422250    3.066438
H                -2.953098   -1.551266    2.329987
H                -1.573350    0.515446    4.028189
H                -3.252285    0.547261    3.481745
H                -2.347388    2.082442    3.637765
H                 0.175816    3.539635    1.031967
H                 0.685772    1.839718    1.237713
H                -0.005940    2.745367    2.616574
H                -2.024876    4.001166    1.302458
H                -2.496362    1.496615   -0.449344
46
Fig.10 15 triplet
Co                -0.599961   -0.058912   -0.334596
O                -2.878563   -1.422400   -1.914248
O                -2.443526    3.112426    1.373605
N                -1.626607   -0.253678    1.324282
N                -1.476358    1.720193   -0.310424
N                 0.969234    0.462044   -1.430973
N                 0.245098   -1.868715   -0.303822
N                -1.974151   -0.724105   -1.672509
C                -1.826668    0.875363    1.914072
C                -1.460600    2.134713    1.126533
C                -1.140448    2.779259   -1.314159
C                 0.311206    2.806857   -1.782311
C                 0.773604    1.515694   -2.451706
C                 1.625676   -0.768426   -1.941630
C                 1.649025   -1.745990   -0.780217
C                 0.101257   -2.664099    0.939230
C                -1.373511   -2.742573    1.333401
C                -1.859188   -1.501780    2.072887
C                -2.309357    1.010736    3.319410
C                -0.063479    2.592643    1.542917
H                 1.595424    0.855085   -0.718602
H                -0.258808   -2.385504   -1.030436
H                -1.427177    3.752941   -0.904724
H                -1.781540    2.579350   -2.177496
H                 0.990563    3.047861   -0.956588
H                 0.388069    3.620320   -2.512384
H                 1.723649    1.679975   -2.974485
H                 0.033902    1.149623   -3.171998
H                 2.631944   -0.544597   -2.311314
H                 1.015377   -1.155192   -2.764725
H                 2.248542   -1.347357    0.044842
H                 2.041941   -2.725596   -1.071172
H                 0.696470   -2.178914    1.720185
H                 0.510780   -3.664657    0.758679
H                -1.518117   -3.595092    2.004976
H                -1.982142   -2.924460    0.437671
H                -1.332764   -1.429058    3.032203
H                -2.931035   -1.576876    2.289602
H                -1.618591    0.492551    3.997823
H                -3.287526    0.523325    3.422310
H                -2.390220    2.060540    3.603658
H                 0.170161    3.541054    1.046222
H                 0.679807    1.841344    1.257079
H                -0.037651    2.743612    2.626501
H                -2.037583    3.992456    1.289352
H                -2.454170    1.479538   -0.493070
46
Fig.10 15-16 TS AF-singlet
Co                -0.688806   -0.121642   -0.390702
O                -1.762117   -1.354167   -2.608292
O                -2.904082    2.651720    1.062513
N                -1.495694   -0.260702    1.410702
N                -1.395271    1.689697   -0.270920
N                 0.947566    0.329782   -1.447181
N                 0.062806   -2.000423   -0.412613
N                -1.855848   -0.481595   -1.827832
C                -1.614608    0.881361    1.992960
C                -1.420771    2.098119    1.106937
C                -0.993249    2.707560   -1.266843
C                 0.492186    2.744466   -1.620711
C                 0.936357    1.490013   -2.364298
C                 1.465446   -0.915151   -2.065356
C                 1.442146   -1.967279   -0.974024
C                -0.004650   -2.783961    0.846372
C                -1.418746   -2.751905    1.416915
C                -1.699616   -1.481798    2.206294
C                -1.971374    1.059829    3.430994
C                -0.464002    3.138166    1.636340
H                 1.591209    0.571241   -0.684385
H                -0.513307   -2.509852   -1.086985
H                -1.326854    3.697125   -0.930768
H                -1.555321    2.475267   -2.179233
H                 1.103204    2.875848   -0.718108
H                 0.669402    3.609582   -2.270365
H                 1.946192    1.615357   -2.774136
H                 0.251053    1.258058   -3.186662
H                 2.477396   -0.757205   -2.454241
H                 0.801891   -1.183412   -2.893081
H                 2.121263   -1.679541   -0.164367
H                 1.727873   -2.956208   -1.346166
H                 0.711441   -2.347617    1.550921
H                 0.307335   -3.811848    0.628031
H                -1.548752   -3.597093    2.100773
H                -2.147724   -2.871103    0.604389
H                -1.038403   -1.439891    3.080738
H                -2.732733   -1.480785    2.573085
H                -1.157431    0.674207    4.060066
H                -2.868385    0.474123    3.665508
H                -2.150588    2.108785    3.672591
H                -0.485625    4.032049    1.007260
H                 0.543557    2.709227    1.608823
H                -0.708636    3.412580    2.665525
H                -2.899450    3.625317    0.921291
H                -2.774795    2.117723    0.044589
46
Fig.10 15-16 TS AF-triplet
Co                -0.919532   -0.252242   -0.526651
O                -1.834714    0.167377   -3.235036
O                -3.040476    2.593447    1.082877
N                -1.357725   -0.266433    1.526838
N                -1.542061    1.681078   -0.305177
N                 0.948026    0.258742   -1.410811
N                 0.043886   -2.194501   -0.465689
N                -1.751574   -0.487384   -2.281892
C                -1.620143    0.886026    2.023315
C                -1.527127    2.073482    1.072895
C                -1.058592    2.672357   -1.293221
C                 0.454919    2.687883   -1.541667
C                 0.981019    1.456127   -2.276780
C                 1.461525   -0.964641   -2.066530
C                 1.410128   -2.093194   -1.046338
C                 0.047482   -2.892313    0.845561
C                -1.292277   -2.753866    1.568594
C                -1.426333   -1.462984    2.372633
C                -1.997236    1.127648    3.450315
C                -0.595796    3.156327    1.572436
H                 1.549329    0.452367   -0.604860
H                -0.522419   -2.758706   -1.103223
H                -1.397466    3.676719   -1.008482
H                -1.560500    2.434634   -2.237054
H                 1.001426    2.809720   -0.598755
H                 0.679468    3.564661   -2.161542
H                 2.014086    1.625071   -2.609654
H                 0.374725    1.248988   -3.164407
H                 2.489783   -0.819003   -2.420852
H                 0.823095   -1.175699   -2.931146
H                 2.096600   -1.856057   -0.226543
H                 1.721555   -3.043544   -1.493741
H                 0.842435   -2.445561    1.453033
H                 0.297958   -3.949258    0.690629
H                -1.396948   -3.584332    2.275619
H                -2.116551   -2.837153    0.847086
H                -0.621327   -1.402917    3.117231
H                -2.376081   -1.465903    2.920706
H                -1.150944    0.865762    4.099370
H                -2.832892    0.472947    3.726379
H                -2.283427    2.165656    3.626568
H                -0.645161    4.039154    0.930080
H                 0.424906    2.760597    1.557588
H                -0.850160    3.440965    2.596263
H                -3.052245    3.570391    0.973355
H                -2.891157    2.111585    0.037027
46
Fig.10 16 AF-singlet
Co                -0.103383   -0.005423   -0.189831
O                -2.509928   -0.613895   -1.352169
O                -3.773273    1.597094    0.439693
N                -1.074398   -0.136151    1.504931
N                -0.280404    1.919502    0.163073
N                 1.284900    0.199728   -1.585170
N                 0.098324   -1.964282   -0.513074
N                -1.622998    0.141863   -1.380989
C                -1.325483    1.008417    2.051362
C                -0.987017    2.192580    1.208008
C                 0.031958    2.969264   -0.814452
C                 1.270648    2.666421   -1.651387
C                 1.183726    1.384195   -2.469614
C                 1.410046   -1.081395   -2.328804
C                 1.350143   -2.181252   -1.287748
C                -0.004464   -2.838506    0.680200
C                -1.351219   -2.623405    1.361120
C                -1.407002   -1.374203    2.231012
C                -1.933951    1.206509    3.401701
C                -1.489414    3.557658    1.561004
H                 2.147747    0.309374   -1.040018
H                -0.674793   -2.235003   -1.127471
H                 0.171738    3.923569   -0.299565
H                -0.843696    3.065099   -1.470705
H                 2.158949    2.626784   -1.006466
H                 1.405377    3.507252   -2.339896
H                 2.002318    1.344893   -3.198041
H                 0.232173    1.316580   -3.007364
H                 2.343866   -1.103407   -2.899773
H                 0.563142   -1.150582   -3.019637
H                 2.191294   -2.096542   -0.591838
H                 1.353345   -3.179329   -1.737115
H                 0.826702   -2.592743    1.349616
H                 0.103787   -3.879799    0.354792
H                -1.558735   -3.476318    2.015567
H                -2.143117   -2.593074    0.601389
H                -0.695889   -1.473910    3.061243
H                -2.408982   -1.274539    2.659955
H                -1.756412    0.351266    4.055952
H                -3.018727    1.345185    3.286697
H                -1.529871    2.110417    3.867056
H                -1.880402    4.054820    0.668137
H                -0.666986    4.169340    1.956171
H                -2.278127    3.504755    2.313097
H                -3.917830    2.078741    1.270752
H                -3.691088    0.672903    0.725993
46
Fig.10 16 triplet
Co                -0.043748   -0.010745   -0.176136
O                -2.904196   -0.402324   -1.312859
O                -3.853392    1.735162    0.581579
N                -1.065943   -0.147178    1.489991
N                -0.277520    1.905297    0.145930
N                 1.344426    0.199636   -1.569109
N                 0.156095   -1.969475   -0.509843
N                -1.798779   -0.031719   -1.321053
C                -1.324292    0.996276    2.034703
C                -0.985053    2.181521    1.189875
C                 0.018202    2.948342   -0.843586
C                 1.268266    2.664416   -1.670172
C                 1.215538    1.369708   -2.470624
C                 1.489112   -1.086820   -2.302428
C                 1.423561   -2.183025   -1.257872
C                 0.006263   -2.862354    0.663427
C                -1.351471   -2.628544    1.317779
C                -1.401984   -1.390513    2.204439
C                -1.943136    1.180479    3.381932
C                -1.484112    3.550076    1.535292
H                 2.210358    0.332131   -1.034734
H                -0.604578   -2.208581   -1.152506
H                 0.128661    3.915028   -0.345204
H                -0.856157    3.007845   -1.506685
H                 2.154109    2.655032   -1.020954
H                 1.385702    3.498995   -2.369440
H                 2.035348    1.340706   -3.198206
H                 0.266389    1.270079   -3.008362
H                 2.428339   -1.103805   -2.864444
H                 0.648666   -1.166238   -3.000021
H                 2.251567   -2.089903   -0.547347
H                 1.441723   -3.182690   -1.703974
H                 0.825767   -2.646789    1.357225
H                 0.099096   -3.900371    0.323194
H                -1.591515   -3.486463    1.954283
H                -2.125817   -2.569580    0.540693
H                -0.690929   -1.501961    3.033352
H                -2.403548   -1.291226    2.634349
H                -1.735152    0.333730    4.038725
H                -3.031964    1.274128    3.261361
H                -1.575346    2.099255    3.847160
H                -1.930908    4.016069    0.651568
H                -0.646522    4.181258    1.861534
H                -2.228433    3.515121    2.331708
H                -3.955037    2.229394    1.411371
H                -3.785060    0.811071    0.871482
45
Fig.10 17 singlet
C                 2.741117   -1.107707   -0.412712
C                 3.089663   -0.610085   -1.782656
N                 1.571303   -0.746224   -0.011851
N                 2.090343   -0.196035   -2.485953
C                 4.537599   -0.554550   -2.165151
H                 4.725265    0.075683   -3.033752
H                 5.122818   -0.178508   -1.318171
H                 4.894261   -1.571406   -2.377568
C                 3.734970   -1.896643    0.391915
H                 3.261507   -2.805387    0.780244
H                 4.597930   -2.182224   -0.211011
H                 4.082947   -1.308641    1.250346
Co                 0.353528   -0.143897   -1.550783
N                 0.727638    1.832444   -1.310870
N                -1.170421    0.118900   -0.283354
C                -0.484415    2.419346   -0.683310
H                -0.262309    3.401700   -0.252316
H                -1.233747    2.540352   -1.472275
C                -0.979110    1.448204    0.365879
H                -1.920049    1.786591    0.813120
H                -0.238199    1.340012    1.160534
C                 2.270136    0.625241   -3.680993
H                 3.155960    0.335214   -4.249736
H                 1.389717    0.496040   -4.313409
C                 1.118142    2.606126   -2.523461
H                 0.270842    2.562277   -3.213413
H                 1.265076    3.652429   -2.228641
C                 1.057455   -1.095404    1.311406
H                 0.959818   -0.165249    1.883206
H                 1.750486   -1.742102    1.855641
C                -1.482761   -0.945572    0.722075
H                -1.946722   -0.453043    1.584450
H                -2.231457   -1.602290    0.273920
C                -0.295899   -1.802367    1.189338
H                -0.550304   -2.199609    2.178425
H                -0.170797   -2.653455    0.515874
C                 2.378609    2.085622   -3.210080
H                 2.566682    2.720942   -4.082859
H                 3.240450    2.174658   -2.535824
H                 1.497071    1.885786   -0.639133
H                -1.987590    0.199601   -0.892858
O                -0.087805   -1.960968   -1.898099
H                 0.595562   -2.480506   -1.446375
N                -0.656200    0.246649   -3.069613
O                -1.854907    0.107485   -3.032317
45
Fig.10 17 triplet
C                 2.752572   -1.077305   -0.401090
C                 3.096469   -0.615945   -1.783189
N                 1.552121   -0.779316   -0.033007
N                 2.086059   -0.231624   -2.487576
C                 4.537907   -0.557194   -2.181703
H                 4.700173   -0.025170   -3.118205
H                 5.113762   -0.068391   -1.386882
H                 4.925969   -1.579755   -2.278699
C                 3.765783   -1.772973    0.460815
H                 3.369187   -2.743231    0.783420
H                 4.701811   -1.939970   -0.072365
H                 3.968827   -1.180911    1.361184
Co                 0.374962   -0.190519   -1.541354
N                 0.749642    1.788803   -1.306890
N                -1.168147    0.087222   -0.294823
C                -0.442589    2.388071   -0.651207
H                -0.188937    3.350621   -0.194367
H                -1.194146    2.549490   -1.428158
C                -0.954212    1.404185    0.377417
H                -1.892645    1.747399    0.825892
H                -0.220755    1.271489    1.173786
C                 2.234279    0.571959   -3.699221
H                 3.107934    0.274529   -4.282799
H                 1.339413    0.430573   -4.308184
C                 1.118459    2.565979   -2.525920
H                 0.252905    2.539415   -3.190827
H                 1.288896    3.606928   -2.224620
C                 1.037926   -1.133031    1.292560
H                 0.962375   -0.210650    1.878902
H                 1.730045   -1.795420    1.817174
C                -1.502610   -0.986402    0.691920
H                -1.994704   -0.503317    1.543821
H                -2.232273   -1.644163    0.215493
C                -0.318295   -1.834319    1.181482
H                -0.571563   -2.210366    2.178831
H                -0.193510   -2.700005    0.527210
C                 2.355074    2.037738   -3.248278
H                 2.514395    2.663227   -4.133746
H                 3.238879    2.133618   -2.604513
H                 1.534459    1.838595   -0.652434
H                -1.987562    0.202904   -0.893612
O                -0.049064   -2.002957   -1.891751
H                 0.611428   -2.532686   -1.417843
N                -0.768399    0.274351   -3.078560
O                -1.848102    0.847954   -3.090256
43
Fig.10 18 AF-singlet
Co                -0.214276   -0.047389   -0.138806
O                -2.421876    0.841931   -1.557202
N                -1.102410   -0.206862    1.608314
N                -0.427200    1.863955    0.229277
N                 1.136463    0.196660   -1.559130
N                 0.042816   -2.005832   -0.469526
N                -1.792657   -0.092993   -1.263404
C                -1.347423    0.929970    2.173402
C                -1.068177    2.123838    1.319883
C                -0.141924    2.935806   -0.733835
C                 1.091451    2.662898   -1.589575
C                 1.012732    1.392984   -2.426536
C                 1.263986   -1.072451   -2.323803
C                 1.265441   -2.186882   -1.296872
C                 0.016059   -2.888398    0.720146
C                -1.296292   -2.704116    1.472565
C                -1.335701   -1.459163    2.349104
C                -1.862482    1.118204    3.563563
C                -1.541096    3.487980    1.715451
H                 2.007291    0.307862   -1.026453
H                -0.751799   -2.282391   -1.052865
H                -0.007663    3.882774   -0.204793
H                -1.025974    3.030722   -1.377413
H                 1.987104    2.625095   -0.954953
H                 1.206924    3.516588   -2.265576
H                 1.827742    1.372379   -3.159567
H                 0.060090    1.322702   -2.961360
H                 2.178874   -1.064359   -2.925058
H                 0.396128   -1.149290   -2.987123
H                 2.132454   -2.093699   -0.634562
H                 1.272352   -3.178449   -1.760478
H                 0.875371   -2.630875    1.348718
H                 0.127268   -3.926214    0.384489
H                -1.448351   -3.562356    2.135338
H                -2.129229   -2.693516    0.756888
H                -0.561137   -1.532397    3.123385
H                -2.305991   -1.400461    2.850967
H                -1.373180    1.983308    4.023219
H                -1.695478    0.237597    4.185106
H                -2.940437    1.330501    3.527832
H                -2.051517    3.962073    0.869928
H                -0.682450    4.119134    1.981697
H                -2.222236    3.444591    2.566120
43
Fig.10 18 triplet
Co                -0.223203   -0.039515   -0.105570
O                -2.122451    0.437579   -2.504395
N                -1.090066   -0.200760    1.654563
N                -0.468770    1.868955    0.250571
N                 1.114893    0.205613   -1.545071
N                 0.005573   -1.988777   -0.457742
N                -1.795098    0.045477   -1.455709
C                -1.323503    0.936438    2.224671
C                -1.074452    2.131443    1.360178
C                -0.213361    2.917874   -0.743016
C                 1.068437    2.677908   -1.539206
C                 1.053959    1.418585   -2.395883
C                 1.226522   -1.057427   -2.323272
C                 1.211703   -2.183369   -1.308304
C                -0.013291   -2.888111    0.721037
C                -1.301168   -2.692186    1.511489
C                -1.300419   -1.453861    2.399188
C                -1.805082    1.125356    3.626715
C                -1.542578    3.494728    1.766307
H                 1.975228    0.286175   -0.988946
H                -0.805880   -2.240585   -1.029890
H                -0.155239    3.893045   -0.253806
H                -1.074618    2.929087   -1.424774
H                 1.930838    2.650991   -0.859680
H                 1.201064    3.539645   -2.201822
H                 1.920495    1.407077   -3.067275
H                 0.147119    1.362415   -3.005079
H                 2.144803   -1.056026   -2.919359
H                 0.362876   -1.115250   -2.993005
H                 2.089132   -2.119429   -0.656619
H                 1.189308   -3.168375   -1.784897
H                 0.866676   -2.657662    1.331103
H                 0.068261   -3.922346    0.366673
H                -1.443948   -3.555029    2.170429
H                -2.154083   -2.665414    0.820240
H                -0.496829   -1.536431    3.142416
H                -2.250349   -1.395275    2.938295
H                -1.302136    1.988653    4.075090
H                -1.625332    0.244078    4.243790
H                -2.882817    1.341296    3.617808
H                -2.091892    3.960228    0.940861
H                -0.678834    4.133711    1.993976
H                -2.187903    3.450926    2.644420
43
Fig.10 18 AF-triplet
Co                -0.628151   -0.134692   -0.319237
O                -1.808390   -0.067612   -2.986033
N                -1.132560   -0.192763    1.694144
N                -0.889495    1.891827    0.109560
N                 1.123805    0.279682   -1.456030
N                -0.025616   -2.157688   -0.559549
N                -2.924699   -0.134146   -2.689254
C                -1.290532    0.957019    2.250344
C                -1.076605    2.160927    1.353668
C                -0.624725    2.880037   -0.933125
C                 0.802948    2.747726   -1.492369
C                 1.069805    1.484882   -2.311292
C                 1.384049   -0.976620   -2.201470
C                 1.305891   -2.146331   -1.223802
C                -0.052918   -2.930806    0.709131
C                -1.344168   -2.675589    1.495360
C                -1.310882   -1.456065    2.421958
C                -1.642678    1.195178    3.684387
C                -1.098651    3.511246    2.000677
H                 1.891094    0.408445   -0.791733
H                -0.695450   -2.585947   -1.201428
H                -0.783421    3.903606   -0.586502
H                -1.337293    2.679595   -1.742271
H                 1.528345    2.821353   -0.671030
H                 0.965372    3.610160   -2.148739
H                 2.019871    1.591001   -2.852606
H                 0.274689    1.335068   -3.048087
H                 2.368061   -0.950169   -2.685956
H                 0.615675   -1.068380   -2.975999
H                 2.060946   -2.014838   -0.441084
H                 1.500122   -3.095202   -1.736474
H                 0.814514   -2.618185    1.300957
H                 0.057900   -3.999369    0.487206
H                -1.539929   -3.544730    2.133228
H                -2.189529   -2.594491    0.798277
H                -0.483219   -1.559988    3.135125
H                -2.241506   -1.420615    2.998584
H                -0.820814    1.733491    4.173401
H                -1.829146    0.267430    4.226044
H                -2.527782    1.839994    3.746109
H                -0.856064    4.318744    1.310603
H                -0.383340    3.524762    2.831789
H                -2.091935    3.693507    2.430022
43
Fig.10 18 quintet
Co                -0.627835   -0.138061   -0.318139
O                -1.815813   -0.025800   -2.999796
N                -1.136903   -0.193588    1.694748
N                -0.891901    1.888538    0.108405
N                 1.124594    0.278217   -1.456256
N                -0.025918   -2.160369   -0.559072
N                -2.926798   -0.130727   -2.692191
C                -1.293521    0.956702    2.250191
C                -1.079108    2.159324    1.352185
C                -0.626091    2.875818   -0.934966
C                 0.803986    2.746421   -1.488947
C                 1.075373    1.485347   -2.309010
C                 1.379566   -0.977759   -2.204004
C                 1.303787   -2.148531   -1.227274
C                -0.047883   -2.928387    0.713078
C                -1.340234   -2.677348    1.499174
C                -1.312213   -1.456366    2.424071
C                -1.643509    1.195881    3.684554
C                -1.099557    3.510279    1.997965
H                 1.892061    0.402691   -0.791329
H                -0.696464   -2.593312   -1.196937
H                -0.788594    3.899429   -0.590254
H                -1.335412    2.672413   -1.746162
H                 1.526036    2.819752   -0.664647
H                 0.967849    3.610101   -2.143333
H                 2.028351    1.592539   -2.844976
H                 0.284416    1.337450   -3.050425
H                 2.361356   -0.952569   -2.693080
H                 0.607363   -1.067393   -2.975171
H                 2.061280   -2.018047   -0.446760
H                 1.496057   -3.096924   -1.741463
H                 0.818288   -2.608354    1.302793
H                 0.068858   -3.997141    0.495260
H                -1.532262   -3.546357    2.138323
H                -2.185948   -2.601089    0.801991
H                -0.485255   -1.556632    3.138580
H                -2.243722   -1.422836    2.999418
H                -0.819664    1.731926    4.172771
H                -1.831945    0.268501    4.226216
H                -2.526804    1.843048    3.747268
H                -0.857282    4.317091    1.306996
H                -0.382973    3.523921    2.828024
H                -2.092027    3.693657    2.428681
42
Fig.S19 19 singlet
C                 2.864150   -1.381867   -0.435115
C                 3.311785   -0.611484   -1.629561
N                 1.643283   -1.157611   -0.066560
N                 2.493971    0.320078   -1.996587
C                 4.597013   -0.980113   -2.308419
H                 5.439506   -0.464827   -1.826511
H                 4.770880   -2.056264   -2.214850
H                 4.585164   -0.718478   -3.368069
C                 3.789086   -2.328016    0.267395
H                 3.538314   -3.365060    0.003159
H                 4.829665   -2.142726   -0.005807
H                 3.678737   -2.226999    1.352215
Co                 0.770451    0.332562   -1.001884
N                 0.242362    2.143995   -1.585177
N                -0.848542    0.333665   -0.019909
C                -1.202003    2.317538   -1.299228
H                -1.474993    3.378932   -1.328556
H                -1.748657    1.775516   -2.078254
C                -1.414188    1.673264    0.057411
H                -2.486505    1.643520    0.310867
H                -0.924390    2.303112    0.831861
C                 2.739778    1.130564   -3.193826
H                 3.810622    1.207886   -3.397140
H                 2.269186    0.606570   -4.037183
C                 0.642708    2.593681   -2.933700
H                 0.142963    1.942019   -3.659135
H                 0.282966    3.619263   -3.085051
C                 1.101019   -1.865339    1.098881
H                 1.540009   -1.408155    1.997784
H                 1.424017   -2.911795    1.072657
C                -0.943296   -0.353695    1.254348
H                -0.405037    0.178759    2.069031
H                -2.001733   -0.385942    1.565905
C                -0.417558   -1.784555    1.177479
H                -0.720842   -2.334878    2.076149
H                -0.861853   -2.291462    0.310501
C                 2.157753    2.539640   -3.090063
H                 2.430421    3.066907   -4.010763
H                 2.627935    3.076999   -2.254922
H                 0.747331    2.733423   -0.912831
O                 0.091104   -0.756200   -2.400937
N                -0.712346   -0.375377   -3.173671
42
Fig.S19 19 triplet
C                 2.801879   -1.413427   -0.449051
C                 3.201686   -0.652643   -1.658767
N                 1.701182   -0.999934    0.099560
N                 2.492965    0.412860   -1.879287
C                 4.324012   -1.133830   -2.528877
H                 5.279705   -0.710636   -2.188071
H                 4.404319   -2.223246   -2.480604
H                 4.168929   -0.837713   -3.569057
C                 3.652454   -2.535034    0.072433
H                 3.215324   -3.506074   -0.198140
H                 4.660898   -2.485423   -0.343213
H                 3.720611   -2.489501    1.163625
Co                 0.910722    0.579878   -0.718311
N                 0.248526    2.301209   -1.460910
N                -0.745673    0.451693    0.109147
C                -1.226421    2.336540   -1.279107
H                -1.600105    3.364541   -1.356340
H                -1.662886    1.732417   -2.081135
C                -1.500548    1.696091    0.068483
H                -2.581230    1.521892    0.196815
H                -1.193665    2.394279    0.874469
C                 2.788382    1.244377   -3.052597
H                 3.871857    1.330289   -3.184451
H                 2.387628    0.729294   -3.936357
C                 0.664330    2.656512   -2.837307
H                 0.210780    1.927481   -3.517216
H                 0.269618    3.651238   -3.080926
C                 1.182562   -1.628753    1.316375
H                 1.541681   -1.032356    2.168053
H                 1.571005   -2.644520    1.425958
C                -0.986738   -0.279012    1.339050
H                -0.620067    0.279482    2.226254
H                -2.073373   -0.402447    1.485317
C                -0.343522   -1.660961    1.339117
H                -0.640721   -2.194929    2.249976
H                -0.708627   -2.239652    0.479938
C                 2.183527    2.641984   -2.961515
H                 2.466484    3.175764   -3.875575
H                 2.623587    3.189359   -2.116418
H                 0.640563    3.018514   -0.841687
O                 0.159663   -0.861501   -3.326590
N                 0.938934   -1.687053   -3.561128
42
Fig.S19 19 quintet
C                 2.902803   -1.382732   -0.395375
C                 3.330413   -0.604621   -1.592750
N                 1.747038   -1.043041    0.076146
N                 2.603286    0.433700   -1.853430
C                 4.482581   -1.048183   -2.439459
H                 5.315294   -0.337713   -2.343165
H                 4.833043   -2.041648   -2.156634
H                 4.181768   -1.058886   -3.493508
C                 3.790002   -2.456640    0.153884
H                 3.629485   -3.393538   -0.397820
H                 4.838947   -2.172275    0.025420
H                 3.598430   -2.635017    1.213507
Co                 0.924088    0.497977   -0.813704
N                 0.291051    2.231935   -1.543380
N                -0.603286    0.555956    0.216116
C                -1.181597    2.266615   -1.359241
H                -1.564048    3.284363   -1.492100
H                -1.614313    1.603860   -2.112184
C                -1.457135    1.721104    0.032347
H                -2.513339    1.454656    0.160312
H                -1.206377    2.470293    0.801728
C                 2.871865    1.216176   -3.063002
H                 3.953115    1.324924   -3.197585
H                 2.487620    0.639111   -3.915854
C                 0.701873    2.565150   -2.927290
H                 0.269858    1.807860   -3.587647
H                 0.280379    3.543827   -3.187383
C                 1.140788   -1.750193    1.209768
H                 1.464496   -1.250811    2.133022
H                 1.489221   -2.785322    1.239608
C                -0.996111   -0.349600    1.274535
H                -0.694281    0.087732    2.242254
H                -2.091886   -0.425066    1.287353
C                -0.382064   -1.736319    1.118563
H                -0.768602   -2.372420    1.922248
H                -0.698360   -2.171481    0.163120
C                 2.221322    2.595036   -3.042930
H                 2.489257    3.092375   -3.981340
H                 2.638092    3.197696   -2.224290
H                 0.693517    2.950313   -0.932549
O                 0.131952   -0.656243   -2.518200
N                -1.129950   -0.851859   -2.567177
42
Fig.S19 20 AF-singlet
C                 2.779631   -1.396922   -0.481858
C                 3.201198   -0.627259   -1.699307
N                 1.588160   -1.142008   -0.058662
N                 2.385600    0.305591   -2.056698
C                 4.464629   -1.033546   -2.395084
H                 5.330969   -0.614686   -1.865239
H                 4.560143   -2.124006   -2.364738
H                 4.492010   -0.708444   -3.435530
C                 3.703680   -2.398494    0.136301
H                 3.525483   -3.386966   -0.311276
H                 4.746748   -2.128583   -0.046963
H                 3.530623   -2.474123    1.212860
Co                 0.718603    0.383778   -1.020192
N                 0.329394    2.338884   -1.426653
N                -0.923583    0.461180    0.077502
C                -1.099708    2.569690   -1.103971
H                -1.320716    3.641566   -1.047105
H                -1.692275    2.122646   -1.907566
C                -1.373479    1.870408    0.214477
H                -2.434375    1.910363    0.484677
H                -0.787123    2.330244    1.017546
C                 2.588395    1.130343   -3.249566
H                 3.629392    1.096193   -3.575377
H                 1.961002    0.700299   -4.040067
C                 0.705287    2.812660   -2.775028
H                 0.099140    2.256447   -3.496711
H                 0.460150    3.879170   -2.859628
C                 1.028884   -1.869707    1.085554
H                 1.506438   -1.485420    1.997127
H                 1.281979   -2.931824    1.001207
C                -0.949303   -0.269145    1.365463
H                -0.301201    0.266650    2.068344
H                -1.973737   -0.242236    1.756666
C                -0.485254   -1.712384    1.193447
H                -0.806253   -2.286878    2.069134
H                -0.973437   -2.153253    0.314998
C                 2.190652    2.592052   -3.032966
H                 2.463888    3.132641   -3.945882
H                 2.778272    3.022924   -2.210982
H                 0.886321    2.870530   -0.749354
H                -1.543295   -0.017117   -0.584759
O                -0.218622   -0.410217   -2.310957
42
Fig.S19 20 triplet
C                 2.651408   -1.081083   -0.473859
C                 2.969842   -0.551746   -1.824087
N                 1.417727   -0.897974   -0.123018
N                 1.926558   -0.234463   -2.522886
C                 4.401745   -0.372279   -2.223760
H                 4.928610    0.188249   -1.441887
H                 4.884329   -1.355864   -2.294801
H                 4.515683    0.150306   -3.172911
C                 3.686240   -1.744148    0.383559
H                 3.446935   -2.811571    0.485309
H                 4.684075   -1.653202   -0.047235
H                 3.685071   -1.309281    1.389245
Co                 0.205841   -0.143994   -1.512841
N                 0.800992    1.955424   -1.311999
N                -1.186356    0.317408   -0.091408
C                -0.287612    2.563500   -0.524913
H                 0.015325    3.517847   -0.075203
H                -1.123909    2.752679   -1.207398
C                -0.720062    1.580403    0.550974
H                -1.526471    2.000224    1.162999
H                 0.120417    1.332917    1.205725
C                 2.029782    0.559087   -3.748481
H                 2.864650    0.220843   -4.368551
H                 1.098556    0.419649   -4.299878
C                 1.033448    2.636884   -2.601520
H                 0.112039    2.538637   -3.184266
H                 1.218298    3.707882   -2.432754
C                 0.910524   -1.415340    1.153725
H                 0.988999   -0.619627    1.906278
H                 1.521421   -2.256975    1.491388
C                -1.555899   -0.730741    0.909775
H                -1.659993   -0.250810    1.889606
H                -2.531391   -1.134259    0.626107
C                -0.542231   -1.869715    0.995540
H                -0.806937   -2.487642    1.861084
H                -0.615995   -2.502486    0.102076
C                 2.209315    2.040622   -3.373483
H                 2.336640    2.614253   -4.298601
H                 3.130789    2.146705   -2.785746
H                 1.662173    1.977191   -0.763335
H                -2.017982    0.550652   -0.633313
O                -0.828279   -0.067120   -2.832070
42
Fig.S19 20 quintet
C                 2.680985   -1.366998   -0.545511
C                 3.165704   -0.546767   -1.722634
N                 1.416148   -1.324587   -0.298522
N                 2.240974    0.068327   -2.365555
C                 4.636241   -0.525615   -2.009855
H                 5.174697   -0.224373   -1.102691
H                 4.979447   -1.535626   -2.267515
H                 4.897885    0.158561   -2.816899
C                 3.638291   -2.174391    0.276613
H                 3.277406   -3.207658    0.352477
H                 4.648783   -2.175231   -0.130507
H                 3.666297   -1.771088    1.298687
Co                 0.290258    0.000705   -1.507485
N                 0.405002    2.136094   -1.513207
N                -1.041245    0.446961    0.160514
C                -0.874555    2.616961   -0.949989
H                -0.862642    3.705910   -0.813193
H                -1.668739    2.360057   -1.659362
C                -1.088616    1.909245    0.381664
H                -2.036392    2.214493    0.842057
H                -0.272436    2.167506    1.066009
C                 2.442445    0.908284   -3.540340
H                 3.442892    0.798121   -3.966445
H                 1.714231    0.571002   -4.287166
C                 0.741417    2.721057   -2.828187
H                 0.031077    2.323727   -3.561191
H                 0.618305    3.812321   -2.786073
C                 0.879477   -2.080438    0.835911
H                 1.453317   -1.824010    1.736665
H                 1.039149   -3.150938    0.649826
C                -0.896819   -0.338438    1.404811
H                -0.072099    0.097234    1.980627
H                -1.810758   -0.246990    2.006531
C                -0.600287   -1.806009    1.087444
H                -0.901503   -2.424390    1.940402
H                -1.200355   -2.124157    0.224555
C                 2.177415    2.389266   -3.229610
H                 2.416126    2.955965   -4.136560
H                 2.864048    2.724784   -2.440659
H                 1.147490    2.398643   -0.859366
H                -1.924941    0.169882   -0.270875
O                -0.779811   -0.526361   -2.692207
44
Fig. S19 21 quintet
C                 2.760812   -1.390743   -0.513387
C                 3.161796   -0.680639   -1.691265
N                 1.436551   -1.445062   -0.253738
N                 2.173343   -0.252730   -2.503945
C                 4.607375   -0.381710   -2.011745
H                 4.746491    0.697104   -2.164571
H                 5.289247   -0.692063   -1.218404
H                 4.921920   -0.873369   -2.944437
C                 3.735909   -2.066402    0.418437
H                 3.402261   -3.090577    0.633363
H                 4.746977   -2.124689    0.011611
H                 3.785453   -1.547340    1.387715
Co                 0.361802   -0.203903   -1.507907
N                 0.455708    1.992045   -1.499157
N                -1.100284    0.296240    0.088807
C                -0.879709    2.449262   -1.074909
H                -0.919724    3.542040   -0.955504
H                -1.592119    2.160089   -1.855896
C                -1.214678    1.762092    0.244461
H                -2.209788    2.061232    0.599775
H                -0.479958    2.073402    0.996712
C                 2.448349    0.691573   -3.575087
H                 3.439710    0.535910   -4.021375
H                 1.708968    0.528149   -4.370010
C                 0.921967    2.610583   -2.753950
H                 0.218962    2.327039   -3.544132
H                 0.894427    3.707431   -2.659416
C                 0.964969   -2.094818    0.956267
H                 1.498631   -1.714049    1.843995
H                 1.163739   -3.179695    0.925940
C                -0.918468   -0.408197    1.376374
H                -0.118011    0.106267    1.922186
H                -1.833844   -0.324960    1.980802
C                -0.534748   -1.879122    1.181394
H                -0.818372   -2.434044    2.084307
H                -1.109409   -2.301166    0.346708
C                 2.338411    2.160933   -3.122575
H                 2.687858    2.801731   -3.942976
H                 3.009553    2.328279   -2.267707
H                 1.119196    2.249647   -0.765723
H                -1.963340   -0.048590   -0.331448
O                -0.865033    0.087153   -3.427405
N                -1.603966   -0.921060   -3.248098
O                -1.333218   -1.536317   -2.173045
45
Fig. S19 22 AF-triplet
C                 2.675875   -1.368045   -0.492334
C                 3.128106   -0.555832   -1.676526
N                 1.425689   -1.279169   -0.198522
N                 2.176583   -0.073530   -2.392502
C                 4.601422   -0.379858   -1.902545
H                 4.819342    0.423118   -2.608050
H                 5.092627   -0.156526   -0.948436
H                 5.037659   -1.314752   -2.279330
C                 3.641299   -2.228003    0.267865
H                 3.255791   -3.254537    0.315944
H                 4.634088   -2.241509   -0.183117
H                 3.721637   -1.869082    1.303149
Co                 0.204080   -0.149869   -1.542032
N                 0.452348    2.036361   -1.508200
N                -1.095082    0.400325    0.158042
C                -0.817502    2.557646   -0.968322
H                -0.780085    3.647545   -0.831430
H                -1.607316    2.325467   -1.691666
C                -1.085386    1.865765    0.360569
H                -2.023585    2.220225    0.806432
H                -0.268793    2.097883    1.054071
C                 2.389891    0.758854   -3.571482
H                 3.368499    0.583099   -4.028527
H                 1.618643    0.478966   -4.297668
C                 0.821500    2.647441   -2.798783
H                 0.088078    2.319662   -3.543532
H                 0.762743    3.743686   -2.723699
C                 0.891901   -2.058279    0.919261
H                 1.442078   -1.790114    1.832567
H                 1.083064   -3.124939    0.737274
C                -0.950882   -0.363636    1.417319
H                -0.146944    0.103599    1.998018
H                -1.873691   -0.286873    2.008055
C                -0.602354   -1.827632    1.140969
H                -0.899590   -2.435378    2.003387
H                -1.173773   -2.184110    0.274624
C                 2.230969    2.247685   -3.230342
H                 2.490604    2.822516   -4.126714
H                 2.948982    2.516678   -2.443366
H                 1.190918    2.259565   -0.838014
H                -1.998646    0.149491   -0.249233
O                -1.152184    0.023737   -3.212555
N                -1.396149   -1.273417   -3.210413
O                -0.678122   -1.983800   -2.366411
H                -1.581444   -1.700505   -4.125635
45
Fig. S19 22 quintet
C                 2.687379   -1.373706   -0.509248
C                 3.141648   -0.555199   -1.686686
N                 1.429919   -1.310921   -0.237288
N                 2.191298   -0.094316   -2.419432
C                 4.614620   -0.337727   -1.878561
H                 4.825805    0.475654   -2.574066
H                 5.077635   -0.106121   -0.912349
H                 5.086154   -1.257348   -2.250243
C                 3.659384   -2.199599    0.278793
H                 3.281980   -3.226162    0.365751
H                 4.651298   -2.220313   -0.174108
H                 3.740050   -1.801357    1.299868
Co                 0.232073   -0.144013   -1.546225
N                 0.465414    2.030507   -1.513442
N                -1.104460    0.375497    0.132271
C                -0.828396    2.530076   -1.005540
H                -0.814416    3.621119   -0.876309
H                -1.594906    2.278196   -1.747889
C                -1.119289    1.843178    0.322359
H                -2.073083    2.188525    0.740821
H                -0.323441    2.092165    1.033731
C                 2.417809    0.758673   -3.581109
H                 3.399464    0.584409   -4.032113
H                 1.650806    0.498558   -4.317582
C                 0.858935    2.651011   -2.793007
H                 0.131981    2.338551   -3.550156
H                 0.808353    3.746397   -2.704934
C                 0.896345   -2.079559    0.888972
H                 1.452830   -1.807986    1.797071
H                 1.083117   -3.147615    0.711246
C                -0.947561   -0.381628    1.394577
H                -0.142189    0.093059    1.966997
H                -1.867011   -0.306928    1.990707
C                -0.595991   -1.845910    1.122200
H                -0.882119   -2.448056    1.992267
H                -1.177272   -2.208879    0.266139
C                 2.270083    2.242370   -3.210731
H                 2.549131    2.833022   -4.090843
H                 2.979320    2.486888   -2.407949
H                 1.183013    2.261720   -0.823031
H                -2.000067    0.102119   -0.278133
O                -0.823781   -0.076553   -3.413143
N                -1.269676   -1.323621   -3.311004
O                -0.900942   -1.976314   -2.230923
H                -2.238362   -1.471944   -3.619564
44
Fig.S19 23 AF-singlet
C                 2.754457   -1.103519   -0.446506
C                 3.097064   -0.617399   -1.817008
N                 1.540111   -0.852263   -0.090784
N                 2.083241   -0.257932   -2.530489
C                 4.543373   -0.485913   -2.189542
H                 4.694460    0.057630   -3.121668
H                 5.082069    0.029622   -1.385315
H                 4.986475   -1.485899   -2.284669
C                 3.788926   -1.752920    0.429291
H                 3.420367   -2.723479    0.782239
H                 4.725800   -1.912051   -0.105571
H                 3.986313   -1.132022    1.311780
Co                 0.359825   -0.268798   -1.577354
N                 0.785250    1.783793   -1.300160
N                -1.168519    0.051517   -0.300884
C                -0.429223    2.357326   -0.676600
H                -0.221148    3.332564   -0.219248
H                -1.169067    2.495137   -1.470745
C                -0.953320    1.375667    0.350146
H                -1.890765    1.733079    0.792590
H                -0.226046    1.248172    1.155003
C                 2.234886    0.578040   -3.718638
H                 3.092253    0.275727   -4.325630
H                 1.328484    0.476491   -4.318914
C                 1.177381    2.573654   -2.496855
H                 0.316619    2.574130   -3.169056
H                 1.370193    3.610477   -2.189602
C                 1.040932   -1.181966    1.246192
H                 0.998401   -0.248264    1.820062
H                 1.730466   -1.849892    1.768880
C                -1.512162   -0.991672    0.708012
H                -1.980327   -0.490093    1.563908
H                -2.264129   -1.645391    0.260256
C                -0.332148   -1.855066    1.186356
H                -0.564829   -2.210213    2.197074
H                -0.239852   -2.728939    0.538008
C                 2.399803    2.029329   -3.232815
H                 2.578284    2.672041   -4.102662
H                 3.287111    2.083404   -2.588618
H                 1.550123    1.824377   -0.623888
H                -1.963955    0.155816   -0.941136
O                -0.746597    0.415980   -3.117051
N                -1.989131    0.548441   -3.064975
O                -0.090284   -1.972882   -1.982540
44
Fig.S19 23 AF-triplet
C                 2.765730   -1.094133   -0.431698
C                 3.107932   -0.617691   -1.805497
N                 1.552628   -0.834108   -0.075021
N                 2.091784   -0.261885   -2.517340
C                 4.552436   -0.493531   -2.185340
H                 4.699789    0.040376   -3.123682
H                 5.096019    0.028631   -1.388727
H                 4.992342   -1.495646   -2.272571
C                 3.795270   -1.747977    0.445597
H                 3.429877   -2.727174    0.778014
H                 4.739255   -1.891223   -0.081087
H                 3.976494   -1.140134    1.340304
Co                 0.377032   -0.276820   -1.562177
N                 0.782699    1.779513   -1.306773
N                -1.165193    0.046376   -0.302490
C                -0.430399    2.353877   -0.680231
H                -0.218971    3.327808   -0.221548
H                -1.171991    2.489707   -1.472152
C                -0.951779    1.371926    0.347854
H                -1.890192    1.726962    0.790099
H                -0.224561    1.246021    1.152863
C                 2.234047    0.565588   -3.712666
H                 3.090222    0.261746   -4.320588
H                 1.325123    0.455239   -4.307372
C                 1.171570    2.566315   -2.506244
H                 0.310943    2.559501   -3.177433
H                 1.362480    3.604505   -2.202143
C                 1.043740   -1.177962    1.255853
H                 0.986158   -0.250644    1.838039
H                 1.734552   -1.845201    1.777378
C                -1.506119   -0.998691    0.705694
H                -1.966966   -0.499558    1.566850
H                -2.261674   -1.650411    0.260903
C                -0.322626   -1.863463    1.170966
H                -0.559484   -2.243995    2.171371
H                -0.217981   -2.721920    0.503761
C                 2.395635    2.021123   -3.238450
H                 2.571904    2.657155   -4.113613
H                 3.283472    2.082220   -2.595522
H                 1.549490    1.826526   -0.632719
H                -1.960878    0.153728   -0.940043
O                -0.821201    0.461812   -3.175954
N                -2.057906    0.665464   -3.036691
O                -0.079540   -1.944109   -1.998902
45
Fig.S19 24 singlet
C                 2.752501   -1.091129   -0.414181
C                 3.095176   -0.625011   -1.793894
N                 1.558843   -0.772941   -0.039897
N                 2.085157   -0.208467   -2.480062
C                 4.533208   -0.594987   -2.205613
H                 4.698603   -0.057770   -3.138645
H                 5.126187   -0.125990   -1.411352
H                 4.897987   -1.624816   -2.314883
C                 3.758202   -1.805233    0.440108
H                 3.335252   -2.752515    0.794726
H                 4.674096   -2.016606   -0.112188
H                 4.005088   -1.199946    1.320780
Co                 0.392941   -0.158554   -1.508572
N                 0.759130    1.820879   -1.274054
N                -1.150923    0.104176   -0.284472
C                -0.460671    2.406053   -0.655465
H                -0.239642    3.383366   -0.213335
H                -1.197253    2.537458   -1.453558
C                -0.980494    1.430406    0.376765
H                -1.935656    1.764339    0.796176
H                -0.264586    1.320458    1.193483
C                 2.232601    0.604919   -3.684194
H                 3.097280    0.303106   -4.278542
H                 1.331782    0.481254   -4.288302
C                 1.135839    2.593252   -2.494894
H                 0.274239    2.560853   -3.165186
H                 1.301154    3.635792   -2.197134
C                 1.039508   -1.110383    1.288266
H                 0.948940   -0.177008    1.854893
H                 1.737769   -1.754047    1.827182
C                -1.494373   -0.968079    0.698901
H                -1.976728   -0.484717    1.555885
H                -2.231981   -1.619068    0.225211
C                -0.310621   -1.823092    1.177634
H                -0.559406   -2.209134    2.172212
H                -0.184032   -2.681164    0.513326
C                 2.372708    2.063203   -3.214651
H                 2.541856    2.697603   -4.091880
H                 3.255122    2.140126   -2.566453
H                 1.528441    1.892975   -0.603722
H                -1.938488    0.189939   -0.938502
O                -0.687488    0.334204   -3.064784
N                -1.926461    0.317193   -3.067559
O                -0.073057   -1.942368   -1.904539
H                 0.580954   -2.509280   -1.466196
45
Fig.S19 24 triplet
C                 2.753369   -1.074710   -0.410825
C                 3.095671   -0.625735   -1.794788
N                 1.547010   -0.784568   -0.051505
N                 2.082114   -0.221322   -2.483100
C                 4.531675   -0.597292   -2.211314
H                 4.688531   -0.106659   -3.170879
H                 5.119601   -0.080423   -1.443182
H                 4.909048   -1.626753   -2.267545
C                 3.765087   -1.747736    0.468677
H                 3.392457   -2.735867    0.765714
H                 4.720352   -1.874090   -0.040632
H                 3.921586   -1.162656    1.382414
Co                 0.395908   -0.172726   -1.509461
N                 0.768435    1.803612   -1.273374
N                -1.151965    0.097000   -0.282326
C                -0.443729    2.394336   -0.644765
H                -0.212940    3.368108   -0.199982
H                -1.184820    2.530818   -1.437676
C                -0.962795    1.418086    0.386819
H                -1.912069    1.756765    0.815330
H                -0.242051    1.296635    1.197008
C                 2.222720    0.585205   -3.693010
H                 3.085153    0.280143   -4.288896
H                 1.319811    0.458011   -4.292228
C                 1.137649    2.576978   -2.496630
H                 0.269707    2.548993   -3.157594
H                 1.311104    3.617514   -2.196456
C                 1.029849   -1.130745    1.277194
H                 0.952067   -0.204567    1.856946
H                 1.727466   -1.787140    1.800718
C                -1.502932   -0.978051    0.695834
H                -1.984229   -0.495520    1.553809
H                -2.242441   -1.623099    0.217334
C                -0.322335   -1.837922    1.169725
H                -0.568104   -2.224292    2.164816
H                -0.200573   -2.695284    0.503805
C                 2.366227    2.045063   -3.228989
H                 2.525132    2.677070   -4.109866
H                 3.255940    2.124309   -2.591219
H                 1.543511    1.872654   -0.609054
H                -1.950767    0.202917   -0.914500
O                -0.695060    0.328815   -3.094037
N                -1.929710    0.547270   -3.071450
O                -0.072784   -1.951100   -1.907549
H                 0.580827   -2.522797   -1.474469
46
Fig.S19 25 singlet
C                 2.872775   -0.983290   -0.293342
C                 3.189512   -0.558072   -1.695247
N                 1.638921   -0.803585    0.041314
N                 2.147591   -0.323993   -2.420516
C                 4.617455   -0.399821   -2.100482
H                 4.736114    0.047999   -3.086091
H                 5.129423    0.223079   -1.356437
H                 5.105213   -1.383361   -2.085761
C                 3.921525   -1.566858    0.601351
H                 3.714202   -2.635789    0.747295
H                 4.918475   -1.462534    0.173345
H                 3.895355   -1.085000    1.584192
Co                 0.439769   -0.282989   -1.442658
N                 0.690243    1.632962   -1.361337
N                -1.091287   -0.054646   -0.218120
C                -0.490156    2.228929   -0.664701
H                -0.224990    3.217740   -0.280547
H                -1.286691    2.328976   -1.408262
C                -0.905651    1.271350    0.427994
H                -1.838190    1.589280    0.905136
H                -0.128476    1.189784    1.190555
C                 2.218641    0.373533   -3.704184
H                 3.115744    0.103049   -4.263490
H                 1.338081    0.091795   -4.281883
C                 0.934889    2.326579   -2.665956
H                 0.053355    2.159529   -3.286944
H                 0.997716    3.397592   -2.442961
C                 1.110116   -1.291506    1.322057
H                 0.944304   -0.434117    1.983910
H                 1.828909   -1.956729    1.803342
C                -1.391435   -1.150524    0.754333
H                -1.756742   -0.685505    1.676201
H                -2.200591   -1.749772    0.328471
C                -0.194755   -2.050231    1.060830
H                -0.436597   -2.641993    1.949924
H                -0.028711   -2.751794    0.233711
C                 2.199892    1.875244   -3.386851
H                 2.259182    2.436033   -4.325702
H                 3.083710    2.123576   -2.785866
H                 1.515936    1.765537   -0.768039
H                -1.892924    0.011138   -0.861192
O                -0.533904   -0.447398   -2.989720
N                -1.744257    0.057427   -3.399065
O                -2.791807   -0.185527   -2.416485
H                -3.037853   -1.115501   -2.574770
H                -1.680234    1.079095   -3.333455
46
Fig.S19 25 AF-triplet
C                 2.823286   -1.351423   -0.450453
C                 3.255609   -0.545447   -1.648166
N                 1.568577   -1.295392   -0.162835
N                 2.291773   -0.102887   -2.374804
C                 4.723033   -0.319407   -1.857839
H                 4.922934    0.466822   -2.586606
H                 5.187035   -0.044586   -0.903309
H                 5.201485   -1.249368   -2.192927
C                 3.808757   -2.150626    0.343836
H                 3.457429   -3.187259    0.423477
H                 4.805702   -2.142675   -0.097418
H                 3.863135   -1.753207    1.366773
Co                 0.373722   -0.139794   -1.432100
N                 0.480459    2.001270   -1.509907
N                -1.080550    0.284182    0.093501
C                -0.864046    2.438072   -1.066000
H                -0.909468    3.529152   -0.955083
H                -1.579133    2.134896   -1.839204
C                -1.182198    1.755349    0.258588
H                -2.174106    2.049319    0.621498
H                -0.438476    2.055432    1.005022
C                 2.490126    0.742919   -3.547580
H                 3.473301    0.589179   -4.001268
H                 1.727461    0.455684   -4.278722
C                 0.880348    2.608177   -2.797310
H                 0.170457    2.264352   -3.556589
H                 0.800128    3.701885   -2.724471
C                 1.041136   -2.042674    0.981094
H                 1.543902   -1.688214    1.891533
H                 1.299144   -3.103653    0.866506
C                -0.928852   -0.448907    1.374082
H                -0.182224    0.083486    1.973767
H                -1.877870   -0.427437    1.924446
C                -0.471856   -1.891132    1.137816
H                -0.769102   -2.503049    1.996773
H                -0.986912   -2.300546    0.257621
C                 2.305452    2.226313   -3.190304
H                 2.581077    2.814523   -4.072938
H                 3.000160    2.493809   -2.382576
H                 1.155125    2.303984   -0.803243
H                -1.941552   -0.045047   -0.349024
O                -0.677690   -0.181234   -3.291834
N                -1.779139   -0.810312   -3.413773
O                -2.322436   -1.472088   -2.326944
H                -1.566697   -1.909455   -1.877016
H                -2.536653   -0.363293   -3.942191
46
Fig.S19 25 quintet
C                 2.816948   -1.396035   -0.495385
C                 3.255136   -0.603771   -1.705529
N                 1.567329   -1.311629   -0.189490
N                 2.302910   -0.008025   -2.331777
C                 4.718969   -0.573186   -2.027446
H                 4.956491    0.081499   -2.865538
H                 5.274773   -0.232368   -1.145033
H                 5.068782   -1.588184   -2.254634
C                 3.789778   -2.204023    0.306129
H                 3.440519   -3.243110    0.365493
H                 4.796916   -2.188732   -0.108849
H                 3.817766   -1.819730    1.334976
Co                 0.423174   -0.001692   -1.329710
N                 0.443802    2.123998   -1.440811
N                -1.121574    0.311088    0.103056
C                -0.940259    2.486759   -1.044024
H                -1.046716    3.573122   -0.931555
H                -1.608083    2.152350   -1.846194
C                -1.279809    1.781149    0.265472
H                -2.293901    2.037856    0.592430
H                -0.574869    2.104385    1.039243
C                 2.491766    0.859172   -3.488966
H                 3.477382    0.740699   -3.945750
H                 1.736991    0.568298   -4.227226
C                 0.840011    2.701164   -2.743333
H                 0.143133    2.316138   -3.495239
H                 0.733955    3.794130   -2.706094
C                 1.047350   -2.008334    0.990193
H                 1.567762   -1.620158    1.876864
H                 1.297091   -3.074442    0.916314
C                -0.934890   -0.407048    1.389550
H                -0.185501    0.144963    1.967624
H                -1.874217   -0.390997    1.956243
C                -0.462883   -1.848763    1.175328
H                -0.731464   -2.434037    2.062076
H                -0.999756   -2.296671    0.328900
C                 2.275178    2.335999   -3.116393
H                 2.555439    2.932428   -3.992091
H                 2.955505    2.611169   -2.299291
H                 1.080423    2.485836   -0.727096
H                -1.965164   -0.056604   -0.341290
O                -0.505165   -0.245322   -3.287676
N                -1.537133   -0.974689   -3.448104
O                -2.163057   -1.533395   -2.344516
H                -1.434905   -1.898813   -1.799728
H                -2.254140   -0.652748   -4.107222
46
Fig.S19 26 singlet
C                 2.679605   -1.083962   -0.456328
C                 3.017071   -0.637024   -1.839668
N                 1.486157   -0.761452   -0.080679
N                 2.009816   -0.154312   -2.487426
C                 4.435372   -0.698796   -2.300352
H                 4.584904   -0.272664   -3.291104
H                 5.068986   -0.168545   -1.578397
H                 4.760279   -1.747085   -2.305699
C                 3.675927   -1.791118    0.410065
H                 3.293324   -2.787254    0.666085
H                 4.635746   -1.903183   -0.093279
H                 3.822999   -1.238699    1.344926
Co                 0.363651   -0.064001   -1.466998
N                 0.789769    1.882215   -1.200870
N                -1.171933    0.223826   -0.226809
C                -0.396423    2.499609   -0.541376
H                -0.123381    3.455887   -0.084747
H                -1.143942    2.675671   -1.321330
C                -0.928105    1.519584    0.478074
H                -1.861656    1.873327    0.926682
H                -0.199838    1.354861    1.272646
C                 2.161600    0.681856   -3.679142
H                 3.004461    0.362917   -4.293472
H                 1.252832    0.602957   -4.277484
C                 1.163255    2.671328   -2.416548
H                 0.284736    2.688459   -3.066008
H                 1.367892    3.697903   -2.091917
C                 0.972926   -1.115207    1.249638
H                 0.938817   -0.200733    1.850142
H                 1.661028   -1.804901    1.739916
C                -1.554135   -0.876398    0.715305
H                -2.015886   -0.404432    1.588982
H                -2.315377   -1.478056    0.215515
C                -0.396744   -1.783941    1.148963
H                -0.636404   -2.184178    2.139616
H                -0.306711   -2.625773    0.459749
C                 2.365009    2.120191   -3.175937
H                 2.535579    2.769410   -4.041470
H                 3.263377    2.148068   -2.546695
H                 1.577489    1.916516   -0.548029
H                -1.983949    0.382430   -0.826845
O                -0.847853    0.541388   -2.983066
N                -1.464223   -0.278531   -3.643236
O                -0.221632   -1.782289   -1.908708
H                 0.536083   -2.263078   -2.284011
H                -1.170243   -1.230463   -3.228875
46
Fig.S19 26 triplet
C                 2.716186   -1.054833   -0.439607
C                 3.057271   -0.622051   -1.824923
N                 1.499714   -0.787766   -0.090380
N                 2.043185   -0.175688   -2.485992
C                 4.479467   -0.658501   -2.276178
H                 4.612956   -0.299886   -3.295758
H                 5.086384   -0.048042   -1.595419
H                 4.849533   -1.688831   -2.203940
C                 3.726645   -1.694842    0.459681
H                 3.432639   -2.734924    0.653665
H                 4.718648   -1.690884    0.009091
H                 3.764704   -1.171482    1.420734
Co                 0.391308   -0.100448   -1.475740
N                 0.822471    1.853035   -1.206845
N                -1.149101    0.191685   -0.245541
C                -0.364526    2.469255   -0.547673
H                -0.091347    3.421586   -0.082849
H                -1.108086    2.652035   -1.329563
C                -0.905324    1.485461    0.463474
H                -1.839682    1.841438    0.908728
H                -0.182204    1.314286    1.261749
C                 2.179373    0.644687   -3.688444
H                 3.018782    0.321926   -4.306118
H                 1.262799    0.553100   -4.273976
C                 1.195430    2.645033   -2.422141
H                 0.310848    2.677362   -3.062125
H                 1.415510    3.666990   -2.093076
C                 0.973580   -1.168890    1.229621
H                 0.938279   -0.269553    1.852796
H                 1.658877   -1.873467    1.702666
C                -1.543697   -0.904666    0.695661
H                -1.981928   -0.429644    1.579629
H                -2.323165   -1.489849    0.204810
C                -0.395778   -1.832601    1.105061
H                -0.639867   -2.261165    2.082687
H                -0.308661   -2.654059    0.390842
C                 2.383951    2.089203   -3.200059
H                 2.536173    2.732919   -4.073142
H                 3.293756    2.125565   -2.588119
H                 1.610326    1.887084   -0.554093
H                -1.952486    0.351159   -0.856953
O                -0.772700    0.514622   -3.065986
N                -1.871874    0.027615   -3.335641
O                -0.171416   -1.808478   -1.950067
H                 0.505921   -2.445502   -1.669135
H                -1.912616   -0.867668   -3.861610

