64
[(PY5)Mo(NH3)]2+
Mo     -2.63205      0.30139      0.14394
C       0.82179     -0.55698     -3.32780
C       0.95831      0.52608     -2.46013
C      -0.02234      0.71956     -1.50261
N      -1.12034     -0.06670     -1.37451
C      -1.27889     -1.10633     -2.24170
C      -0.30345     -1.37020     -3.20997
H       1.57223     -0.76884     -4.08202
H       1.80978      1.19583     -2.50847
H       0.06894      1.52528     -0.78531
H      -0.40829     -2.20472     -3.88720
C       0.38254      0.25250      4.09845
C       0.59953      1.17096      3.07236
C      -0.26605      1.15170      1.99146
N      -1.31920      0.30593      1.88455
C      -1.57614     -0.55100      2.91180
C      -0.71409     -0.60367      4.01296
H       1.04445      0.20598      4.95687
H       1.42363      1.87523      3.09748
H      -0.12525      1.83516      1.16342
H      -0.88881     -1.29833      4.82102
C      -6.10654      0.51537      3.69462
C      -6.12035      1.44277      2.65379
C      -5.13206      1.34834      1.68826
N      -4.14516      0.42007      1.70849
C      -4.08714     -0.44927      2.75567
C      -5.08019     -0.42661      3.74143
H      -6.87109      0.52686      4.46436
H      -6.88189      2.21113      2.58002
H      -5.11393      2.03659      0.85246
H      -5.06312     -1.12873      4.56167
C      -5.68775     -0.29339     -3.73221
C      -5.84250      0.80161     -2.88275
C      -4.97511      0.92049     -1.81066
N      -3.96828      0.04892     -1.55165
C      -3.78830     -1.00455     -2.39780
C      -4.65487     -1.19397     -3.48030
H      -6.35397     -0.44796     -4.57432
H      -6.62469      1.53758     -3.03258
H      -5.08899      1.73479     -1.10641
H      -4.53477     -2.03770     -4.14344
C      -2.86279     -4.57744      0.65537
C      -2.89885     -3.75542      1.77509
C      -2.83217     -2.37102      1.61652
N      -2.73270     -1.83217      0.37120
C      -2.69578     -2.62055     -0.73873
C      -2.76078     -4.00810     -0.60820
H      -2.91377     -5.65580      0.76662
H      -2.97808     -4.20610      2.75227
H      -2.73347     -4.65525     -1.47104
C      -2.86892     -1.41290      2.83785
C      -2.98313     -2.25330      4.12713
H      -3.01117     -1.60432      5.00335
H      -3.89419     -2.85373      4.11705
H      -2.12939     -2.92553      4.22659
C      -2.58120     -1.94608     -2.13571
C      -2.55838     -3.04458     -3.21898
H      -2.47845     -2.59860     -4.21101
H      -1.70612     -3.71075     -3.07543
H      -3.47298     -3.63881     -3.18559
N      -2.52025      2.56058     -0.17323
H      -2.54910      3.10420      0.69034
H      -3.28522      2.89849     -0.75928
H      -1.66618      2.83141     -0.66312
63
[(PY5)Mo(NH2)]2+
Mo     -2.51482      0.53269     -0.64249
C       1.80563     -0.38891     -2.89934
C       1.70016      0.65725     -1.98601
C       0.45802      0.90174     -1.41877
N      -0.63694      0.16457     -1.70956
C      -0.56172     -0.83009     -2.63055
C       0.66626     -1.12566     -3.22873
H       2.75557     -0.62440     -3.36857
H       2.55062      1.27595     -1.72237
H       0.29210      1.71933     -0.72927
H       0.75396     -1.91563     -3.95976
C      -0.77057     -0.16976      3.94785
C      -0.22787      0.82271      3.13530
C      -0.78360      1.00889      1.87796
N      -1.81308      0.26492      1.41573
C      -2.38287     -0.67611      2.21132
C      -1.85896     -0.91201      3.48533
H      -0.36974     -0.35872      4.93864
H       0.59749      1.44452      3.46350
H      -0.43832      1.78412      1.20616
H      -2.28993     -1.65888      4.13540
C      -6.93876      0.58546      1.60092
C      -6.58934      1.60143      0.71468
C      -5.32231      1.56463      0.15102
N      -4.43005      0.58558      0.42001
C      -4.73798     -0.38748      1.31538
C      -6.00329     -0.40433      1.90858
H      -7.91917      0.56550      2.06611
H      -7.27150      2.40760      0.46907
H      -4.96837      2.33869     -0.51757
H      -6.27530     -1.17057      2.61925
C      -4.36269      0.37147     -5.24320
C      -4.66054      1.44286     -4.40468
C      -4.07950      1.46317     -3.14515
N      -3.25328      0.48826     -2.70482
C      -2.91686     -0.53971     -3.52541
C      -3.47847     -0.61533     -4.80294
H      -4.79439      0.30566     -6.23684
H      -5.31725      2.24800     -4.71461
H      -4.23586      2.28073     -2.45332
H      -3.23215     -1.42582     -5.47269
C      -3.09618     -4.39955     -0.70527
C      -3.43668     -3.66809      0.42699
C      -3.26753     -2.28325      0.42810
N      -2.77286     -1.65266     -0.67060
C      -2.43509     -2.35327     -1.78616
C      -2.59204     -3.73917     -1.82003
H      -3.22294     -5.47717     -0.71882
H      -3.82734     -4.18894      1.28771
H      -2.33059     -4.31490     -2.69465
C      -3.63628     -1.42678      1.67430
C      -4.17222     -2.35329      2.78518
H      -4.43697     -1.77068      3.66914
H      -5.06026     -2.88915      2.44688
H      -3.41989     -3.09003      3.07059
C      -1.87414     -1.57492     -3.01174
C      -1.56579     -2.57249     -4.14735
H      -1.17080     -2.04554     -5.01753
H      -0.82746     -3.30849     -3.82580
H      -2.46823     -3.10667     -4.44813
N      -2.27622      2.54813     -0.61609
H      -1.91579      3.10928     -1.38280
H      -2.49886      3.15789      0.16574
62
[(PY5)Mo(NH)]2+
Mo     -0.63843      0.25412     -2.57981
C       2.97224      1.65778      0.55209
C       1.63902      1.98430      0.78720
C       0.69003      1.53727     -0.11685
N       0.99245      0.81244     -1.22158
C       2.29376      0.53336     -1.48817
C       3.29372      0.93499     -0.59444
H       3.75443      1.96667      1.23790
H       1.33277      2.56667      1.64893
H      -0.35500      1.77429      0.01499
H       4.33104      0.70298     -0.78168
C      -3.21422     -2.38776      0.76827
C      -2.95848     -1.03132      0.95230
C      -2.21044     -0.37336     -0.00973
N      -1.72831     -0.97607     -1.12390
C      -2.01257     -2.28597     -1.33698
C      -2.74073     -3.00922     -0.38500
H      -3.78033     -2.95580      1.49931
H      -3.32187     -0.48977      1.81842
H      -1.99396      0.68013      0.08275
H      -2.95789     -4.05635     -0.53109
C      -3.63390     -2.09486     -5.79439
C      -3.39871     -0.72539     -5.88626
C      -2.53168     -0.15086     -4.97188
N      -1.91366     -0.84761     -3.98714
C      -2.17407     -2.17334     -3.85810
C      -3.02010     -2.81372     -4.77120
H      -4.29043     -2.59927     -6.49588
H      -3.86748     -0.11096     -6.64668
H      -2.32490      0.90837     -4.99559
H      -3.22106     -3.87134     -4.69363
C       2.54833      1.94966     -6.01266
C       1.19781      2.28785     -6.04521
C       0.37005      1.75719     -5.07003
N       0.80751      0.93946     -4.08153
C       2.13073      0.64539     -4.00970
C       3.01007      1.13023     -4.98522
H       3.23789      2.32257     -6.76300
H       0.78689      2.94229     -6.80570
H      -0.68191      1.99870     -5.04541
H       4.06151      0.88862     -4.95371
C       2.13162     -4.00139     -2.94646
C       0.74773     -4.07074     -2.86081
C       0.00505     -2.89249     -2.76142
N       0.62324     -1.68606     -2.74777
C       1.97376     -1.60379     -2.83085
C       2.75145     -2.75933     -2.93162
H       2.72253     -4.90853     -3.02420
H       0.27163     -5.03859     -2.87282
H       3.82697     -2.71190     -2.99854
C      -1.53864     -2.93507     -2.66456
C      -2.01067     -4.40432     -2.69990
H      -3.09813     -4.45634     -2.63271
H      -1.70178     -4.88719     -3.62813
H      -1.58901     -4.96572     -1.86487
C       2.63301     -0.20400     -2.81135
C       4.16509     -0.36081     -2.91729
H       4.64900      0.61669     -2.90518
H       4.55255     -0.94504     -2.08141
H       4.43876     -0.86695     -3.84416
N      -1.58152      1.69892     -2.45449
H      -2.13656      2.54924     -2.38073
61
[(PY5)Mo(N)]2+
Mo     -0.65822      0.33064     -2.57520
C       2.96665      1.58598      0.59757
C       1.64810      1.97852      0.81105
C       0.70253      1.60907     -0.13220
N       1.00437      0.88104     -1.23333
C       2.29224      0.53009     -1.48120
C       3.28571      0.87123     -0.55704
H       3.74742      1.84603      1.30528
H       1.35429      2.56510      1.67415
H      -0.33151      1.91443     -0.04213
H       4.31729      0.60186     -0.72466
C      -3.13325     -2.34705      0.81418
C      -2.93767     -0.97792      0.97373
C      -2.25925     -0.30052     -0.02688
N      -1.77518     -0.91171     -1.13405
C      -1.99776     -2.23690     -1.32813
C      -2.67112     -2.97016     -0.34509
H      -3.65605     -2.92724      1.56794
H      -3.30799     -0.44021      1.83921
H      -2.10780      0.76971      0.02108
H      -2.85856     -4.02573     -0.46941
C      -3.55905     -2.05023     -5.84608
C      -3.37885     -0.67104     -5.90638
C      -2.57549     -0.08103     -4.94366
N      -1.95762     -0.78523     -3.96591
C      -2.16024     -2.12384     -3.86396
C      -2.95646     -2.77107     -4.81504
H      -4.17603     -2.56442     -6.57617
H      -3.85352     -0.06085     -6.66643
H      -2.42589      0.99015     -4.91484
H      -3.13159     -3.83475     -4.76263
C       2.53630      1.88258     -6.06349
C       1.20367      2.28546     -6.07005
C       0.38487      1.82860     -5.04967
N       0.82127      1.00739     -4.06542
C       2.12822      0.64289     -4.01714
C       2.99674      1.06994     -5.02745
H       3.22122      2.20860     -6.83982
H       0.80502      2.94478     -6.83273
H      -0.65035      2.13502     -4.97868
H       4.03963      0.79223     -5.01838
C       2.13134     -4.01401     -2.94700
C       0.74502     -4.08001     -2.86093
C       0.01595     -2.89115     -2.76196
N       0.64679     -1.70201     -2.75015
C       1.98788     -1.61903     -2.83261
C       2.76546     -2.77652     -2.93340
H       2.71630     -4.92504     -3.02454
H       0.26517     -5.04684     -2.87261
H       3.84213     -2.73909     -3.00093
C      -1.53499     -2.89259     -2.66267
C      -2.03390     -4.35353     -2.69592
H      -3.12247     -4.38986     -2.62820
H      -1.72688     -4.84401     -3.62051
H      -1.61500     -4.92217     -1.86472
C       2.63153     -0.20464     -2.81160
C       4.16478     -0.35445     -2.91741
H       4.64840      0.62374     -2.90545
H       4.55224     -0.94359     -2.08525
H       4.43871     -0.86606     -3.84096
N      -1.55385      1.72561     -2.45514
66
[(PY5)Mo(NCCH3)]2+
Mo     -2.10832      1.62653      0.16936
C       2.83770      1.97250     -0.15405
C       2.25196      1.21826      0.86189
C       0.86975      1.15305      0.91092
N       0.05785      1.79332      0.03490
C       0.61899      2.57684     -0.92601
C       2.01127      2.65604     -1.04364
H       3.91624      2.03837     -0.25178
H       2.84722      0.68209      1.59264
H       0.36818      0.57478      1.67541
H       2.46909      3.25410     -1.81746
C      -2.41619     -3.32107     -0.16799
C      -1.67049     -2.73249      0.85261
C      -1.61615     -1.34996      0.90584
N      -2.25918     -0.54052      0.02956
C      -3.03503     -1.10486     -0.93569
C      -3.10291     -2.49739     -1.05767
H      -2.47324     -4.39980     -0.26914
H      -1.13262     -3.32567      1.58379
H      -1.04507     -0.84620      1.67427
H      -3.69456     -2.95762     -1.83497
C      -7.05045      1.27993     -0.20949
C      -6.47645      2.03926      0.80935
C      -5.09487      2.10418      0.87439
N      -4.27300      1.45902      0.01136
C      -4.82304      0.67036     -0.95173
C      -6.21389      0.59118     -1.08547
H      -8.12779      1.21403     -0.31968
H      -7.08003      2.57954      1.53018
H      -4.60221      2.68607      1.64190
H      -6.66282     -0.01091     -1.86138
C      -1.79767      6.57211     -0.19463
C      -2.55506      5.98946      0.82077
C      -2.60961      4.60727      0.88180
N      -1.95616      3.79272      0.01804
C      -1.16940      4.35148     -0.94157
C      -1.10046      5.74326     -1.07124
H      -1.73977      7.65022     -0.30169
H      -3.10168      6.58692      1.54192
H      -3.18971      4.10799      1.64640
H      -0.49994      6.19889     -1.84445
C      -2.07955      1.61121     -4.75700
C      -2.92853      0.76221     -4.05845
C      -2.92670      0.77695     -2.66341
N      -2.09597      1.62018     -1.99086
C      -1.25730      2.45916     -2.65891
C      -1.23892      2.46479     -4.05391
H      -2.07308      1.60769     -5.84229
H      -3.57850      0.10218     -4.61146
H      -0.58245      3.12123     -4.60349
C      -3.86111     -0.15698     -1.84897
C      -4.69746     -1.00815     -2.82692
H      -5.36311     -1.67360     -2.27577
H      -5.30702     -0.37137     -3.47006
H      -4.05058     -1.61888     -3.45877
C      -0.33260      3.39842     -1.83937
C       0.51497      4.24413     -2.81238
H       1.17368      4.91323     -2.25730
H       1.13253      3.60383     -3.44429
H      -0.12458      4.85077     -3.45554
C      -2.12902      1.63602      3.47849
N      -2.12094      1.63282      2.31566
C      -2.14120      1.63993      4.93428
H      -1.23646      1.15336      5.31608
H      -2.17299      2.67132      5.30343
H      -3.02109      1.09843      5.29972
64
[(PY5)W(NH3)]2+
W      -2.00975     -0.30018     -1.69881
C       2.91085     -0.93709     -1.62114
C       2.35579      0.29160     -1.26016
C       0.98187      0.42873     -1.30840
N       0.13116     -0.56285     -1.69781
C       0.67485     -1.75387     -2.10175
C       2.05739     -1.95294     -2.04524
H       3.98223     -1.10155     -1.58410
H       2.97029      1.12527     -0.93880
H       0.51534      1.36161     -1.01978
H       2.48835     -2.89771     -2.34200
C      -2.53396      1.00628      3.05978
C      -1.69720      1.74067      2.21801
C      -1.59161      1.34991      0.89696
N      -2.26393      0.29240      0.36054
C      -3.12790     -0.39743      1.16939
C      -3.24959     -0.06023      2.52059
H      -2.63833      1.26118      4.10881
H      -1.13033      2.59307      2.57566
H      -0.94238      1.88687      0.21767
H      -3.91246     -0.61579      3.16741
C      -6.98668     -0.27396     -1.54588
C      -6.32273      0.42029     -2.55700
C      -4.93979      0.38839     -2.56417
N      -4.19336     -0.25961     -1.63290
C      -4.83502     -0.89691     -0.60886
C      -6.23305     -0.92690     -0.57234
H      -8.07054     -0.30615     -1.50846
H      -6.85855      0.95804     -3.33124
H      -4.37992      0.88572     -3.34624
H      -6.75370     -1.45091      0.21521
C      -1.50780     -2.23226     -6.26060
C      -2.22736     -1.05036     -6.08580
C      -2.34478     -0.54720     -4.80267
N      -1.78156     -1.12358     -3.70936
C      -1.03303     -2.25388     -3.87930
C      -0.91044     -2.82550     -5.15013
H      -1.40785     -2.68632     -7.24091
H      -2.70193     -0.53925     -6.91603
H      -2.92219      0.34869     -4.61211
H      -0.34497     -3.73394     -5.29457
C      -2.24388     -4.91580     -0.05585
C      -3.09424     -3.94373      0.45771
C      -3.03482     -2.64029     -0.02987
N      -2.13149     -2.31239     -1.00439
C      -1.29424     -3.26080     -1.52715
C      -1.33894     -4.56959     -1.05240
H      -2.29255     -5.93599      0.31039
H      -3.79933     -4.22071      1.22610
H      -0.68669     -5.33080     -1.45162
C      -3.96938     -1.52727      0.51912
C      -4.90358     -2.13630      1.58410
H      -5.56490     -1.37059      1.99171
H      -5.51692     -2.92877      1.15174
H      -4.32583     -2.55802      2.40765
C      -0.29614     -2.83746     -2.64048
C       0.51858     -4.07089     -3.07964
H       1.23384     -3.79662     -3.85612
H       1.07512     -4.48483     -2.23775
H      -0.13908     -4.84751     -3.47393
N      -1.90268      1.85123     -2.48644
H      -2.79267      2.34745     -2.40062
H      -1.63900      1.89164     -3.47370
H      -1.21761      2.43620     -2.00111
63
[(PY5)W(NH2)]2+
W      -2.11232      1.62958      0.27976
C       2.81403      1.95325     -0.24573
C       2.24405      1.09296      0.69129
C       0.86438      1.00187      0.74216
N       0.03850      1.73187     -0.05403
C       0.58645      2.58995     -0.95998
C       1.97504      2.69777     -1.07297
H       3.89122      2.04490     -0.33843
H       2.84913      0.49162      1.36044
H       0.37352      0.33603      1.43621
H       2.41991      3.36352     -1.79740
C      -2.41851     -3.32077     -0.05044
C      -1.76520     -2.71797      1.02413
C      -1.73021     -1.33671      1.07595
N      -2.31506     -0.53161      0.14625
C      -3.02074     -1.11492     -0.86626
C      -3.05280     -2.50856     -0.98724
H      -2.44884     -4.40020     -0.15464
H      -1.28211     -3.29963      1.80136
H      -1.23278     -0.81986      1.88635
H      -3.58021     -2.97994     -1.80291
C      -7.03374      1.30314     -0.28887
C      -6.47224      2.17032      0.64691
C      -5.09303      2.26147      0.70983
N      -4.26011      1.52532     -0.07317
C      -4.79988      0.66060     -0.97767
C      -6.18737      0.55223     -1.10272
H      -8.11006      1.21102     -0.39085
H      -7.08333      2.77680      1.30587
H      -4.60846      2.93248      1.40333
H      -6.62571     -0.11884     -1.82623
C      -1.80393      6.57729     -0.08463
C      -2.46639      5.98252      0.98883
C      -2.50160      4.60167      1.05086
N      -1.90862      3.78969      0.13236
C      -1.19415      4.36548     -0.87827
C      -1.16131      5.75814     -1.00963
H      -1.77296      7.65590     -0.19684
H      -2.95619      6.56998      1.75745
H      -3.00587      4.09087      1.86087
H      -0.62684      6.22336     -1.82427
C      -2.08888      1.61032     -4.73831
C      -2.89605      0.72188     -4.03888
C      -2.89728      0.74503     -2.64426
N      -2.10214      1.62122     -1.97232
C      -1.30065      2.49223     -2.64349
C      -1.28848      2.50434     -4.03820
H      -2.08364      1.60600     -5.82377
H      -3.51338      0.03021     -4.59068
H      -0.66593      3.19170     -4.58951
C      -3.82389     -0.19327     -1.82744
C      -4.63945     -1.06981     -2.80002
H      -5.29664     -1.74108     -2.24594
H      -5.25500     -0.44958     -3.45354
H      -3.97883     -1.67633     -3.42151
C      -0.38198      3.43702     -1.82513
C       0.44187      4.30721     -2.79645
H       1.09321      4.98316     -2.24115
H       1.06406      3.68286     -3.43968
H      -0.21347      4.90858     -3.42846
N      -2.12085      1.63639      2.23734
H      -2.52030      0.91233      2.83722
H      -1.72644      2.36456      2.83558
62
[(PY5)W(NH)]2+
W      -2.08132      0.84629     -1.45617
C       2.88043      0.55122     -1.76502
C       2.25381      1.24224     -0.73009
C       0.87134      1.25712     -0.69724
N       0.09080      0.64971     -1.63101
C       0.69507      0.02090     -2.67792
C       2.09074     -0.05283     -2.74005
H       3.96206      0.48911     -1.82412
H       2.81618      1.75354      0.04306
H       0.33942      1.78321      0.08130
H       2.58134     -0.56795     -3.55177
C      -2.46760     -1.37693      2.98574
C      -1.73542     -0.20379      2.81640
C      -1.64942      0.33519      1.54563
N      -2.25833     -0.20629      0.45654
C      -3.02102     -1.32270      0.62339
C      -3.11231     -1.92799      1.88119
H      -2.54733     -1.85345      3.95726
H      -1.23148      0.28390      3.64324
H      -1.09513      1.24373      1.36429
H      -3.69371     -2.82655      2.02094
C      -7.00340      0.07799     -1.52844
C      -6.45023      1.30859     -1.87580
C      -5.07292      1.43337     -1.86141
N      -4.23046      0.42633     -1.50616
C      -4.76524     -0.76322     -1.11258
C      -6.15077     -0.95338     -1.14289
H      -8.07675     -0.07982     -1.54581
H      -7.06450      2.15497     -2.16172
H      -4.59736      2.36718     -2.12100
H      -6.58494     -1.89918     -0.85668
C      -1.65877      2.00664     -6.28075
C      -2.45804      2.75382     -5.41813
C      -2.54563      2.35381     -4.09721
N      -1.87888      1.28184     -3.59077
C      -1.04989      0.58044     -4.41378
C      -0.95201      0.92243     -5.76679
H      -1.57405      2.26386     -7.33143
H      -3.01125      3.62322     -5.75511
H      -3.14760      2.90301     -3.38881
H      -0.31681      0.36039     -6.43430
C      -1.89299     -3.95046     -3.19093
C      -2.78366     -3.60361     -2.18420
C      -2.82201     -2.28754     -1.72189
N      -1.99733     -1.34492     -2.24709
C      -1.12172     -1.67226     -3.23247
C      -1.05518     -2.97832     -3.71987
H      -1.85224     -4.97032     -3.56025
H      -3.43265     -4.36254     -1.77641
H      -0.36493     -3.25281     -4.50192
C      -3.80229     -1.86771     -0.60166
C      -4.63093     -3.09367     -0.16413
H      -5.32982     -2.81762      0.62640
H      -5.20313     -3.49231     -1.00309
H      -3.98093     -3.88395      0.21423
C      -0.20200     -0.56565     -3.80040
C       0.69865     -1.16662     -4.89973
H       1.35563     -0.40030     -5.31302
H       1.31851     -1.96829     -4.49569
H       0.09596     -1.57593     -5.71175
N      -2.15008      2.49101     -0.85667
H      -2.19241      3.44386     -0.50686
61
[(PY5)W(N)]2+
W      -2.09432      1.62211      0.43782
C       2.83438      1.84404     -0.22820
C       2.27657      1.13925      0.83523
C       0.89823      1.14621      0.96645
N       0.07629      1.79673      0.10382
C       0.60925      2.53270     -0.91002
C       1.99545      2.54940     -1.09078
H       3.90886      1.86757     -0.37960
H       2.88635      0.60544      1.55527
H       0.40519      0.64802      1.79076
H       2.44390      3.11932     -1.89009
C      -2.30184     -3.30780     -0.22087
C      -1.59823     -2.74654      0.84153
C      -1.60956     -1.36809      0.97122
N      -2.26318     -0.54922      0.10798
C      -2.99832     -1.08570     -0.90469
C      -3.01061     -2.47215     -1.08384
H      -2.32191     -4.38252     -0.37112
H      -1.06201     -3.35381      1.56191
H      -1.11258     -0.87244      1.79471
H      -3.57971     -2.92342     -1.88214
C      -7.02295      1.39869     -0.22556
C      -6.46490      2.10540      0.83647
C      -5.08654      2.09861      0.96744
N      -4.26480      1.44653      0.10576
C      -4.79801      0.70849     -0.90653
C      -6.18425      0.69156     -1.08692
H      -8.09746      1.37498     -0.37673
H      -7.07453      2.64056      1.55565
H      -4.59325      2.59813      1.79080
H      -6.63298      0.12005     -1.88493
C      -1.88580      6.55081     -0.23257
C      -2.58989      5.99197      0.83079
C      -2.57910      4.61379      0.96330
N      -1.92555      3.79289      0.10195
C      -1.19020      4.32701     -0.91173
C      -1.17729      5.71310     -1.09375
H      -1.86519      7.62521     -0.38493
H      -3.12602      6.60090      1.54983
H      -3.07649      4.12011      1.78771
H      -0.60791      6.16244     -1.89293
C      -2.09526      1.61618     -4.74425
C      -2.94435      0.76518     -4.04522
C      -2.92458      0.78625     -2.64816
N      -2.09452      1.61938     -1.98928
C      -1.26487      2.45093     -2.65057
C      -1.24580      2.46880     -4.04768
H      -2.09556      1.61490     -5.82969
H      -3.59885      0.10821     -4.59766
H      -0.59152      3.12450     -4.60189
C      -3.84651     -0.13772     -1.80422
C      -4.70080     -0.99566     -2.76167
H      -5.36086     -1.65755     -2.19869
H      -5.31134     -0.36127     -3.40549
H      -4.06384     -1.60452     -3.40453
C      -0.34250      3.37681     -1.80933
C       0.51138      4.23217     -2.76942
H       1.17202      4.89527     -2.20855
H       1.12128      3.59597     -3.41207
H      -0.12588      4.83962     -3.41334
N      -2.09353      1.62462      2.13565
64
[(PY5)Cr(NH3)]2+
Cr     -2.09840     -0.26789     -1.61138
C       2.82526     -0.33919     -1.76100
C       2.15395      0.76068     -1.23456
C       0.76671      0.73676     -1.25848
N       0.04297     -0.28292     -1.75873
C       0.68502     -1.34457     -2.30535
C       2.08489     -1.38903     -2.30310
H       3.90981     -0.38164     -1.76518
H       2.68146      1.61269     -0.82063
H       0.20048      1.57222     -0.86729
H       2.61635     -2.22739     -2.72757
C      -2.23299      0.20354      3.28462
C      -1.63678      1.18889      2.50257
C      -1.67506      1.02475      1.12502
N      -2.25202     -0.02721      0.51325
C      -2.87971     -0.96808      1.26097
C      -2.86425     -0.87054      2.65793
H      -2.22706      0.27164      4.36786
H      -1.15990      2.05927      2.93909
H      -1.24099      1.77181      0.47212
H      -3.34863     -1.61318      3.27394
C      -6.92801     -1.14215     -1.26130
C      -6.45186     -0.19218     -2.16062
C      -5.08475      0.04610     -2.17779
N      -4.20529     -0.58797     -1.37887
C      -4.66141     -1.47891     -0.46426
C      -6.02848     -1.77709     -0.40539
H      -7.98599     -1.37858     -1.20775
H      -7.11271      0.35170     -2.82619
H      -4.66645      0.78796     -2.84670
H      -6.41318     -2.49046      0.30785
C      -1.88219     -1.68905     -6.32346
C      -2.70664     -0.63338     -5.94484
C      -2.69192     -0.25543     -4.60972
N      -1.93050     -0.84913     -3.67081
C      -1.09796     -1.85591     -4.03329
C      -1.07228     -2.29424     -5.36326
H      -1.85436     -2.03438     -7.35207
H      -3.33982     -0.11431     -6.65558
H      -3.31040      0.56486     -4.26877
H      -0.42140     -3.09812     -5.67244
C      -1.63402     -5.17622     -0.63923
C      -2.54689     -4.40699      0.07598
C      -2.65219     -3.04345     -0.21789
N      -1.88624     -2.49183     -1.17139
C      -1.00018     -3.21610     -1.87222
C      -0.84902     -4.58441     -1.62429
H      -1.53433     -6.23645     -0.42910
H      -3.14970     -4.87907      0.83765
H      -0.14468     -5.19332     -2.17155
C      -3.64583     -2.10988      0.53201
C      -4.41742     -2.94428      1.57605
H      -5.12598     -2.31981      2.12340
H      -4.96741     -3.75253      1.09191
H      -3.72900     -3.39792      2.29051
C      -0.16320     -2.47456     -2.95524
C       0.78249     -3.48994     -3.63061
H       1.38756     -3.00420     -4.39841
H       1.45050     -3.94079     -2.89530
H       0.21243     -4.29560     -4.09550
N      -2.33710      2.14706     -2.08016
H      -3.03912      2.58557     -1.48529
H      -2.61061      2.34532     -3.04150
H      -1.47452      2.67141     -1.94115
63
[(PY5)Cr(NH2)]2+
Cr     -2.10964      1.62690      0.15152
C       2.75556      1.83594     -0.14704
C       2.14122      1.13340      0.88498
C       0.75373      1.14131      0.94563
N      -0.01497      1.78507      0.04427
C       0.57140      2.52564     -0.92628
C       1.96278      2.55043     -1.04688
H       3.83657      1.85552     -0.24318
H       2.71361      0.59863      1.63457
H       0.21366      0.66591      1.75126
H       2.44417      3.12939     -1.82119
C      -2.29550     -3.23905     -0.15207
C      -1.59650     -2.62237      0.88100
C      -1.61078     -1.23500      0.94279
N      -2.25741     -0.46846      0.04162
C      -2.99445     -1.05738     -0.93003
C      -3.01284     -2.44878     -1.05182
H      -2.31010     -4.32006     -0.24908
H      -1.05968     -3.19296      1.63048
H      -1.13833     -0.69354      1.74919
H      -3.58889     -2.93213     -1.82706
C      -6.97477      1.39345     -0.17297
C      -6.37059      2.11555      0.85184
C      -4.98391      2.11896      0.91601
N      -4.20300      1.47040      0.02865
C      -4.78011      0.71477     -0.93688
C      -6.17150      0.67708     -1.06100
H      -8.05517      1.36229     -0.27251
H      -6.94980      2.65616      1.59190
H      -4.45944      2.61856      1.71653
H      -6.64453      0.08592     -1.83112
C      -1.89905      6.49334     -0.16702
C      -2.61922      5.88452      0.85644
C      -2.61608      4.49779      0.91899
N      -1.96304      3.72103      0.03125
C      -1.20923      4.30283     -0.93284
C      -1.17800      5.69455     -1.05528
H      -1.87296      7.57400     -0.26522
H      -3.16326      6.46032      1.59665
H      -3.11370      3.96991      1.71852
H      -0.58830      6.17126     -1.82425
C      -2.09632      1.61888     -4.75802
C      -2.94310      0.76976     -4.05670
C      -2.92864      0.78855     -2.66105
N      -2.10255      1.62205     -1.98634
C      -1.27238      2.45297     -2.65925
C      -1.25219      2.46913     -4.05484
H      -2.09409      1.61787     -5.84336
H      -3.59858      0.10882     -4.60299
H      -0.59398      3.12854     -4.59969
C      -3.84982     -0.13712     -1.83823
C      -4.70427     -1.00278     -2.78457
H      -5.35694     -1.66206     -2.20979
H      -5.32551     -0.37655     -3.42697
H      -4.06893     -1.61888     -3.42283
C      -0.35201      3.37764     -1.83441
C       0.51052      4.23730     -2.77890
H       1.16622      4.89232     -2.20271
H       1.13018      3.60563     -3.41738
H      -0.11803      4.85638     -3.42111
N      -2.07944      1.59453      2.05072
H      -2.79914      1.13776      2.60221
H      -1.62748      2.31568      2.60426
62
[(PY5)Cr(NH)]2+
Cr     -2.11000      1.60599      0.18435
C       2.75217      1.86909     -0.12380
C       2.14895      1.21880      0.94844
C       0.76204      1.21134      1.00878
N      -0.01706      1.78744      0.07110
C       0.55780      2.50329     -0.92568
C       1.94896      2.53401     -1.05161
H       3.83257      1.89502     -0.22491
H       2.72869      0.73963      1.72925
H       0.24008      0.78020      1.85160
H       2.42268      3.08598     -1.84989
C      -2.27011     -3.25852     -0.18521
C      -1.50400     -2.64503      0.80183
C      -1.51509     -1.25935      0.86602
N      -2.21849     -0.48408      0.01364
C      -2.99690     -1.07037     -0.92740
C      -3.02736     -2.46327     -1.04486
H      -2.29681     -4.33941     -0.28044
H      -0.91902     -3.21623      1.51378
H      -0.96197     -0.73875      1.63339
H      -3.64103     -2.94321     -1.79259
C      -6.97367      1.43105     -0.18966
C      -6.36338      2.19995      0.79720
C      -4.97774      2.19305      0.86268
N      -4.19958      1.49115      0.01171
C      -4.78266      0.71006     -0.92911
C      -6.17536      0.67534     -1.04783
H      -8.05438      1.40103     -0.28586
H      -6.93698      2.78391      1.50805
H      -4.45951      2.74848      1.62999
H      -6.65280      0.05953     -1.79540
C      -1.86091      6.46860     -0.12837
C      -2.51054      5.86453      0.94380
C      -2.51397      4.47766      1.00552
N      -1.93462      3.69933      0.06920
C      -1.21946      4.27531     -0.92742
C      -1.19268      5.66643     -1.05471
H      -1.83805      7.54897     -0.23052
H      -2.99222      6.44363      1.72353
H      -2.94444      3.95527      1.84841
H      -0.64128      6.14097     -1.85289
C      -2.11840      1.59280     -4.76257
C      -2.96445      0.74493     -4.05697
C      -2.94258      0.76818     -2.66156
N      -2.11313      1.60069     -1.99419
C      -1.28694      2.42868     -2.66885
C      -1.27029      2.44405     -4.06533
H      -2.12062      1.58954     -5.84795
H      -3.62259      0.08432     -4.60065
H      -0.61372      3.10203     -4.61419
C      -3.86165     -0.15283     -1.82667
C      -4.72428     -1.01909     -2.76542
H      -5.37797     -1.67446     -2.18723
H      -5.34551     -0.39148     -3.40630
H      -4.09406     -1.63879     -3.40522
C      -0.37008      3.34904     -1.84017
C       0.49102      4.21185     -2.78361
H       1.14534      4.86884     -2.20828
H       1.11023      3.58202     -3.42443
H      -0.14009      4.82843     -3.42572
N      -2.14420      1.57345      1.96479
H      -2.80768      0.90838      2.39479
61
[(PY5)Cr(N)]2+
Cr     -2.10454      1.28422     -1.01513
C       2.74484      1.01971     -1.49885
C       2.15830      1.35834     -0.28344
C       0.77523      1.44281     -0.23079
N      -0.02455      1.19394     -1.29109
C       0.53674      0.92894     -2.49690
C       1.92660      0.82372     -2.61067
H       3.82261      0.93592     -1.59608
H       2.74760      1.56964      0.60165
H       0.27741      1.75442      0.67505
H       2.38889      0.60592     -3.56158
C      -2.21867     -2.25297      2.34572
C      -1.52294     -1.06869      2.56792
C      -1.56130     -0.09743      1.57899
N      -2.22085     -0.25389      0.41009
C      -2.95748     -1.37480      0.20962
C      -2.95208     -2.39304      1.16820
H      -2.21989     -3.04835      3.08427
H      -0.97601     -0.88530      3.48581
H      -1.08223      0.85845      1.72813
H      -3.52692     -3.29479      1.02063
C      -6.95779      0.79496     -1.17830
C      -6.36302      2.04420     -1.03142
C      -4.97923      2.10082     -0.96290
N      -4.18639      1.01025     -1.05165
C      -4.75543     -0.21846     -1.12734
C      -6.14645     -0.33861     -1.20704
H      -8.03652      0.69257     -1.24090
H      -6.94651      2.95463     -0.95423
H      -4.47492      3.04051     -0.79518
H      -6.61490     -1.30879     -1.27536
C      -1.99412      4.06754     -5.02277
C      -2.68163      4.47133     -3.88250
C      -2.64262      3.64130     -2.77241
N      -1.99007      2.45824     -2.75271
C      -1.26117      2.08530     -3.83385
C      -1.26766      2.87801     -4.98593
H      -1.99380      4.67659     -5.92117
H      -3.22271      5.40971     -3.83800
H      -3.11522      3.93687     -1.84788
H      -0.69899      2.59163     -5.85769
C      -2.12460     -2.56152     -4.31452
C      -2.96317     -2.58379     -3.20602
C      -2.93425     -1.50839     -2.31468
N      -2.11358     -0.46074     -2.51217
C      -1.29823     -0.42978     -3.58188
C      -1.28044     -1.47438     -4.50941
H      -2.12893     -3.38526     -5.02126
H      -3.61842     -3.42862     -3.05562
H      -0.62956     -1.45809     -5.37069
C      -3.83517     -1.46389     -1.06460
C      -4.69991     -2.73928     -1.00475
H      -5.34562     -2.72599     -0.12488
H      -5.32583     -2.82113     -1.89452
H      -4.06989     -3.62884     -0.96061
C      -0.39062      0.80709     -3.73265
C       0.46675      0.66708     -5.00675
H       1.11708      1.53483     -5.13077
H       1.08757     -0.22854     -4.95553
H      -0.16836      0.57923     -5.88941
N      -2.09847      2.44897     -0.01587
64
[(PY5)Mn(NH3)]2+
Mn     -2.13382      0.61340     -1.44360
C       2.72170      0.29246     -1.95097
C       2.17543      0.98186     -0.87289
C       0.79288      1.04975     -0.77870
N      -0.05920      0.50072     -1.66929
C       0.47085     -0.15754     -2.72840
C       1.85696     -0.27816     -2.88165
H       3.79601      0.19837     -2.07201
H       2.79463      1.45166     -0.11691
H       0.34954      1.55965      0.06271
H       2.27657     -0.81067     -3.72208
C      -2.25618     -0.96282      3.16654
C      -1.55073      0.19482      2.85081
C      -1.56823      0.62554      1.53193
N      -2.22610     -0.00510      0.53754
C      -2.98197     -1.08417      0.85810
C      -2.98830     -1.59224      2.16195
H      -2.26069     -1.35916      4.17676
H      -0.99812      0.75321      3.59810
H      -1.04324      1.53057      1.26072
H      -3.56951     -2.46756      2.41190
C      -6.98567      0.50184     -0.99616
C      -6.35403      1.68234     -1.37686
C      -4.96907      1.67872     -1.46135
N      -4.19660      0.60510     -1.19685
C      -4.80327     -0.52017     -0.74494
C      -6.19806     -0.59822     -0.66314
H      -8.06725      0.43909     -0.93392
H      -6.91060      2.58425     -1.60581
H      -4.45049      2.58574     -1.73815
H      -6.68292     -1.50336     -0.32834
C      -2.09848      1.78512     -6.19358
C      -2.84691      2.53718     -5.29348
C      -2.81738      2.16784     -3.95645
N      -2.10215      1.13342     -3.46752
C      -1.36012      0.40947     -4.34002
C      -1.35176      0.71549     -5.70591
H      -2.09010      2.02108     -7.25278
H      -3.44560      3.38415     -5.60945
H      -3.40966      2.72391     -3.24618
H      -0.76625      0.13157     -6.40031
C      -2.32260     -3.99998     -2.85213
C      -3.11073     -3.55351     -1.79969
C      -3.03750     -2.21417     -1.41173
N      -2.21256     -1.34940     -2.04475
C      -1.43913     -1.77379     -3.07272
C      -1.47860     -3.10361     -3.49566
H      -2.36521     -5.03730     -3.16860
H      -3.76650     -4.24968     -1.29955
H      -0.86684     -3.45246     -4.31335
C      -3.89106     -1.66961     -0.25037
C      -4.75757     -2.80125      0.33617
H      -5.36711     -2.42721      1.16041
H      -5.42351     -3.21180     -0.42477
H      -4.13120     -3.61185      0.71251
C      -0.51387     -0.74563     -3.76217
C       0.27251     -1.43152     -4.89672
H       0.93043     -0.71590     -5.39239
H       0.88607     -2.24443     -4.50471
H      -0.40786     -1.84382     -5.64376
N      -2.01936      2.64650     -0.85825
H      -2.63414      2.87864     -0.07807
H      -2.25286      3.28029     -1.62152
H      -1.07507      2.91552     -0.58487
63
[(PY5)Mn(NH2)]2+
Mn     -1.88465      1.26516     -1.35905
C       2.98814      1.69123     -0.53192
C       2.09780      1.61900      0.53598
C       0.74253      1.52291      0.24569
N       0.26442      1.48716     -1.01171
C       1.11184      1.60091     -2.05533
C       2.49003      1.69407     -1.83590
H       4.05771      1.76266     -0.36121
H       2.43584      1.64156      1.56595
H      -0.00275      1.50067      1.02885
H       3.18475      1.77842     -2.65863
C      -2.54577     -2.93107      1.20328
C      -2.00582     -1.80729      1.82285
C      -1.86425     -0.65256      1.06338
N      -2.21495     -0.58264     -0.23394
C      -2.78050     -1.65006     -0.83474
C      -2.94654     -2.84747     -0.13121
H      -2.67366     -3.86043      1.74933
H      -1.70620     -1.81624      2.86486
H      -1.48650      0.26435      1.49453
H      -3.39034     -3.71507     -0.59696
C      -6.59599      0.45766     -2.68563
C      -6.20387      1.70628     -2.21081
C      -4.87688      1.86956     -1.83307
N      -3.96555      0.88298     -1.91721
C      -4.34142     -0.34403     -2.33369
C      -5.66056     -0.57720     -2.73591
H      -7.61961      0.27731     -2.99854
H      -6.90138      2.53222     -2.12755
H      -4.51748      2.80279     -1.42173
H      -5.97888     -1.55059     -3.07919
C      -1.06002      5.08156     -4.41960
C      -2.09868      5.13487     -3.49404
C      -2.26943      4.04711     -2.64678
N      -1.48601      2.95391     -2.69276
C      -0.44849      2.90761     -3.55386
C      -0.22238      3.96513     -4.44092
H      -0.88542      5.90210     -5.10840
H      -2.75744      5.99299     -3.42129
H      -3.03331      4.04159     -1.88141
H       0.59838      3.94316     -5.14271
C      -0.67515     -1.58972     -5.10770
C      -1.74225     -1.92311     -4.28651
C      -2.07849     -1.09500     -3.21390
N      -1.36464      0.03823     -2.96950
C      -0.31480      0.37818     -3.76688
C       0.04286     -0.43204     -4.84620
H      -0.40547     -2.22655     -5.94416
H      -2.29778     -2.82395     -4.49326
H       0.87164     -0.17638     -5.48703
C      -3.27114     -1.46738     -2.29592
C      -3.91323     -2.78521     -2.77547
H      -4.75249     -3.04762     -2.12964
H      -4.28817     -2.68799     -3.79561
H      -3.19276     -3.60416     -2.74442
C       0.48759      1.67218     -3.47450
C       1.61873      1.83540     -4.51030
H       2.18379      2.74580     -4.30499
H       2.30942      0.99158     -4.47018
H       1.21424      1.90827     -5.52113
N      -2.34092      2.34123      0.05335
H      -1.84762      3.19608      0.28360
H      -3.11195      2.13997      0.67955
62
[(PY5)Mn(NH)]2+
Mn     -0.52132      0.06471     -2.59616
C       2.85265      1.67700      0.49953
C       1.53129      2.09564      0.62016
C       0.61156      1.63189     -0.31023
N       0.93460      0.78985     -1.31260
C       2.23610      0.46437     -1.50337
C       3.20680      0.87578     -0.58561
H       3.60821      1.99521      1.21073
H       1.21211      2.77228      1.40483
H      -0.41158      1.97864     -0.29664
H       4.24305      0.60054     -0.71521
C      -3.09820     -2.27354      0.79460
C      -2.77472     -0.92883      0.94825
C      -2.04133     -0.31576     -0.05690
N      -1.62206     -0.95452     -1.16986
C      -1.96369     -2.25332     -1.34584
C      -2.69457     -2.93207     -0.36539
H      -3.66658     -2.80329      1.55240
H      -3.08296     -0.35829      1.81708
H      -1.79140      0.73079      0.01383
H      -2.96388     -3.96952     -0.49623
C      -3.52390     -1.97825     -5.82346
C      -3.21577     -0.62318     -5.89673
C      -2.35669     -0.09750     -4.94296
N      -1.80186     -0.83030     -3.95421
C      -2.12513     -2.14161     -3.85228
C      -2.97886     -2.73495     -4.78783
H      -4.18715     -2.44197     -6.54667
H      -3.62959      0.02051     -6.66471
H      -2.11228      0.95271     -4.95121
H      -3.23466     -3.78160     -4.71665
C       2.43846      1.96300     -5.94365
C       1.11496      2.38326     -5.85694
C       0.31900      1.83409     -4.86119
N       0.76268      0.90877     -3.98654
C       2.07599      0.57500     -3.99324
C       2.92378      1.07114     -4.98764
H       3.09874      2.34694     -6.71473
H       0.70200      3.12467     -6.53161
H      -0.69547      2.17494     -4.71332
H       3.96647      0.79126     -5.01632
C       2.10992     -4.07043     -2.94972
C       0.72370     -4.12551     -2.86316
C      -0.00081     -2.93734     -2.76363
N       0.62520     -1.73953     -2.75052
C       1.97137     -1.67421     -2.83404
C       2.74245     -2.83397     -2.93520
H       2.69130     -4.98363     -3.02777
H       0.23048     -5.08564     -2.87430
H       3.81889     -2.78846     -3.00225
C      -1.53891     -2.93755     -2.66464
C      -2.06741     -4.38455     -2.69512
H      -3.15648     -4.39558     -2.62559
H      -1.77675     -4.88111     -3.62229
H      -1.66341     -4.95958     -1.86036
C       2.61068     -0.27801     -2.81298
C       4.14307     -0.40117     -2.91688
H       4.60684      0.58640     -2.90282
H       4.54038     -0.98153     -2.08244
H       4.42741     -0.90340     -3.84309
N      -1.52718      1.47964     -2.46902
H      -2.53931      1.27961     -2.40894
61
[(PY5)Mn(N)]2+
Mn     -0.56393      0.18670     -2.58850
C       2.85496      1.57063      0.57550
C       1.52423      1.93794      0.74597
C       0.60683      1.52222     -0.20689
N       0.93347      0.77065     -1.28077
C       2.23777      0.47004     -1.49602
C       3.20863      0.84883     -0.56244
H       3.61414      1.86101      1.29468
H       1.19533      2.54188      1.58408
H      -0.42458      1.82899     -0.13619
H       4.24808      0.60231     -0.71745
C      -3.07772     -2.24413      0.78599
C      -2.85488     -0.87587      0.90004
C      -2.14518     -0.24528     -0.11045
N      -1.64875     -0.88946     -1.18906
C      -1.92426     -2.20739     -1.34741
C      -2.62314     -2.90259     -0.35452
H      -3.61952     -2.79050      1.55139
H      -3.22762     -0.29862      1.73861
H      -1.99582      0.82237     -0.08287
H      -2.83530     -3.95529     -0.46442
C      -3.50302     -1.95133     -5.81434
C      -3.28784     -0.57726     -5.83558
C      -2.45083     -0.03429     -4.87278
N      -1.82478     -0.76819     -3.92714
C      -2.08582     -2.09635     -3.85128
C      -2.91038     -2.70517     -4.80365
H      -4.14170     -2.43105     -6.54908
H      -3.76097      0.06950     -6.56579
H      -2.29934      1.03238     -4.82564
H      -3.11324     -3.76453     -4.76039
C       2.43096      1.86620     -6.02735
C       1.09142      2.23943     -5.99335
C       0.30070      1.73516     -4.97213
N       0.75743      0.89291     -4.01989
C       2.07685      0.58202     -4.00036
C       2.92284      1.04804     -5.01263
H       3.09384      2.22392     -6.80871
H       0.66171      2.91368     -6.72553
H      -0.72959      2.04094     -4.88313
H       3.97218      0.79477     -5.01392
C       2.14541     -4.04398     -2.95170
C       0.75951     -4.10233     -2.86475
C       0.03682     -2.91133     -2.76492
N       0.65479     -1.71610     -2.75154
C       1.99618     -1.65068     -2.83513
C       2.77547     -2.80522     -2.93703
H       2.72915     -4.95564     -3.03013
H       0.26782     -5.06349     -2.87587
H       3.85198     -2.75727     -3.00438
C      -1.49679     -2.89647     -2.66518
C      -2.03438     -4.34094     -2.69450
H      -3.12350     -4.34893     -2.62439
H      -1.74174     -4.84062     -3.61917
H      -1.62808     -4.91847     -1.86280
C       2.62126     -0.24675     -2.81255
C       4.15530     -0.35817     -2.91605
H       4.61594      0.63115     -2.90134
H       4.55474     -0.94021     -2.08419
H       4.44210     -0.86163     -3.84050
N      -1.36449      1.43807     -2.48148
64
[(PY5)Fe(NH3)]2+
Fe     -1.97386      0.34077     -1.73504
C       2.87734      0.38898     -1.65696
C       2.16998      1.25970     -0.83446
C       0.78403      1.24008     -0.90798
N       0.07796      0.42833     -1.72010
C       0.76734     -0.34854     -2.59239
C       2.16465     -0.40301     -2.55487
H       3.96123      0.34415     -1.62786
H       2.66785      1.93943     -0.15207
H       0.21410      1.92565     -0.29835
H       2.71053     -1.04452     -3.23076
C      -2.49725     -0.89278      2.94531
C      -1.66416      0.16339      2.59328
C      -1.54956      0.48121      1.24726
N      -2.19401     -0.16255      0.25267
C      -3.01780     -1.18254      0.59601
C      -3.17707     -1.56468      1.93281
H      -2.62284     -1.19011      3.98140
H      -1.11033      0.73135      3.33238
H      -0.89508      1.28681      0.95809
H      -3.83021     -2.38216      2.19909
C      -6.82195     -0.02916     -1.98147
C      -6.17810      1.06502     -2.54864
C      -4.79535      1.12964     -2.44989
N      -4.02904      0.20404     -1.83756
C      -4.65691     -0.85524     -1.27131
C      -6.04809     -0.99146     -1.33814
H      -7.90072     -0.13622     -2.03137
H      -6.72145      1.85219     -3.05923
H      -4.28138      1.96344     -2.89885
H      -6.54162     -1.84098     -0.89031
C      -1.34312      1.23102     -6.46273
C      -2.09760      2.11148     -5.69427
C      -2.22871      1.84163     -4.33904
N      -1.67759      0.77892     -3.71946
C      -0.86101     -0.02358     -4.44666
C      -0.70590      0.16956     -5.82343
H      -1.22325      1.37834     -7.53121
H      -2.57482      2.98587     -6.12237
H      -2.78767      2.52520     -3.71713
H      -0.07832     -0.48850     -6.40604
C      -1.79879     -4.34998     -2.71054
C      -2.72802     -3.85105     -1.80753
C      -2.76107     -2.48173     -1.53874
N      -1.90114     -1.62662     -2.14386
C      -0.99390     -2.10703     -3.02446
C      -0.92159     -3.46812     -3.32621
H      -1.75939     -5.41179     -2.93102
H      -3.41256     -4.53233     -1.32593
H      -0.19631     -3.84819     -4.02944
C      -3.77847     -1.89182     -0.54235
C      -4.66198     -3.01347      0.03663
H      -5.38611     -2.60526      0.74360
H      -5.21051     -3.52174     -0.75813
H      -4.05342     -3.75255      0.56037
C      -0.04602     -1.09204     -3.67900
C       0.91308     -1.81051     -4.64716
H       1.59061     -1.09555     -5.11701
H       1.51118     -2.55367     -4.11712
H       0.35561     -2.32324     -5.43285
N      -2.10242      2.35175     -1.26945
H      -3.01814      2.74903     -1.47689
H      -1.41617      2.91440     -1.77286
H      -1.96501      2.53839     -0.27663
63
[(PY5)Fe(NH2)]2+
Fe     -2.07486      1.63490      0.08841
C       2.75097      1.85131     -0.16023
C       2.12928      1.14616      0.86494
C       0.74201      1.14483      0.91152
N      -0.03403      1.77874      0.00941
C       0.56411      2.52603     -0.94835
C       1.95697      2.56022     -1.06005
H       3.83238      1.87677     -0.24875
H       2.69481      0.61333      1.62109
H       0.21777      0.65453      1.71497
H       2.43492      3.14530     -1.83178
C      -2.24978     -3.19476     -0.11454
C      -1.54225     -2.55763      0.89946
C      -1.55299     -1.17003      0.93354
N      -2.20097     -0.40779      0.02976
C      -2.95059     -1.02111     -0.91653
C      -2.97295     -2.41519     -1.01564
H      -2.26608     -4.27710     -0.19330
H      -0.99842     -3.11152      1.65639
H      -1.06066     -0.63435      1.72821
H      -3.55971     -2.90530     -1.77841
C      -6.90273      1.41684     -0.11163
C      -6.27120      2.12883      0.90277
C      -4.88355      2.13028      0.93607
N      -4.11628      1.49010      0.03093
C      -4.72358      0.73594     -0.91560
C      -6.11744      0.70137     -1.01391
H      -7.98493      1.39112     -0.18972
H      -6.82944      2.66682      1.66067
H      -4.35143      2.62579      1.73112
H      -6.60283      0.11093     -1.77688
C      -1.90353      6.46273     -0.15601
C      -2.60177      5.83363      0.86939
C      -2.59014      4.44636      0.91475
N      -1.94990      3.67701      0.01145
C      -1.20921      4.28286     -0.94659
C      -1.18817      5.67608     -1.05720
H      -1.88835      7.54439     -0.24372
H      -3.13912      6.39350      1.62654
H      -3.07507      3.91697      1.71811
H      -0.60843      6.16014     -1.82915
C      -2.09818      1.61540     -4.76137
C      -2.93657      0.76841     -4.04894
C      -2.91107      0.79300     -2.65402
N      -2.08469      1.62653     -1.98062
C      -1.26498      2.45471     -2.66868
C      -1.25298      2.46809     -4.06390
H      -2.10341      1.61103     -5.84667
H      -3.59638      0.10272     -4.58413
H      -0.59839      3.12941     -4.61079
C      -3.81985     -0.12471     -1.82504
C      -4.68655     -0.99873     -2.75075
H      -5.33316     -1.65147     -2.16183
H      -5.31553     -0.37805     -3.39104
H      -4.06065     -1.62171     -3.39182
C      -0.34838      3.37919     -1.85591
C       0.50926      4.24572     -2.79696
H       1.16136      4.90332     -2.21959
H       1.13221      3.61990     -3.43815
H      -0.12284      4.86346     -3.43701
N      -2.06607      1.64270      1.90040
H      -1.47184      2.24439      2.46185
H      -2.65166      1.04310      2.47306
62
[(PY5)Fe(NH)]2+
Fe     -2.08182      1.62880      0.11383
C       2.73036      1.91042     -0.10307
C       2.11404      1.29345      0.98090
C       0.72630      1.27049      1.01800
N      -0.04725      1.79949      0.05025
C       0.54083      2.50533     -0.94541
C       1.93313      2.54371     -1.05635
H       3.81176      1.94006     -0.19055
H       2.68358      0.84797      1.78873
H       0.19888      0.86295      1.86792
H       2.40846      3.08253     -1.86287
C      -2.18624     -3.20109     -0.14546
C      -1.38647     -2.55759      0.79335
C      -1.40599     -1.17092      0.82920
N      -2.14569     -0.41268     -0.00625
C      -2.95300     -1.03091     -0.90063
C      -2.98037     -2.42645     -0.98802
H      -2.20882     -4.28384     -0.21641
H      -0.76624     -3.10561      1.49364
H      -0.82831     -0.63941      1.56575
H      -3.62110     -2.92109     -1.70270
C      -6.91103      1.48826     -0.14133
C      -6.27274      2.29214      0.79753
C      -4.88594      2.28305      0.83215
N      -4.12290      1.54971     -0.00454
C      -4.73581      0.73849     -0.89905
C      -6.13118      0.70066     -0.98522
H      -7.99364      1.45755     -0.21132
H      -6.82480      2.90770      1.49876
H      -4.35815      2.86418      1.56865
H      -6.62162      0.05680     -1.69997
C      -1.83819      6.44318     -0.09844
C      -2.44853      5.82095      0.98592
C      -2.46039      4.43305      1.02174
N      -1.92673      3.66466      0.05243
C      -1.22698      4.25926     -0.94364
C      -1.19993      5.65192     -1.05338
H      -1.81738      7.52486     -0.18498
H      -2.89729      6.38619      1.79496
H      -2.86242      3.90152      1.87175
H      -0.66612      6.13228     -1.86025
C      -2.13971      1.57470     -4.75874
C      -2.97556      0.73181     -4.03698
C      -2.94080      0.76579     -2.64271
N      -2.11048      1.60202     -1.98115
C      -1.29467      2.42480     -2.67538
C      -1.28968      2.43089     -4.07142
H      -2.15110      1.56401     -5.84393
H      -3.63923      0.06337     -4.56428
H      -0.63721      3.08893     -4.62514
C      -3.84364     -0.14465     -1.79474
C      -4.71851     -1.02543     -2.70600
H      -5.36153     -1.67394     -2.10839
H      -5.35133     -0.40794     -3.34555
H      -4.09676     -1.65293     -3.34664
C      -0.37880      3.34724     -1.86473
C       0.47804      4.21193     -2.80792
H       1.13146      4.87015     -2.23292
H       1.09816      3.58374     -3.44972
H      -0.15580      4.82754     -3.44852
N      -2.18546      1.52259      1.83232
H      -2.77477      0.92807      2.42541
61
[(PY5)Fe(N)]2+
Fe     -2.11478      0.45406     -1.52649
C       2.69265      0.49789     -1.75613
C       2.01967      1.28532     -0.82792
C       0.63332      1.25794     -0.83632
N      -0.08621      0.49467     -1.68462
C       0.55184     -0.20963     -2.65096
C       1.94956     -0.23252     -2.68331
H       3.77717      0.47598     -1.78923
H       2.54230      1.91982     -0.12106
H       0.07211      1.90235     -0.17573
H       2.47357     -0.79786     -3.43879
C      -2.08898     -1.13699      3.01740
C      -1.50800      0.08361      2.69033
C      -1.58198      0.50572      1.37143
N      -2.17035     -0.21616      0.39571
C      -2.81668     -1.36386      0.71470
C      -2.76459     -1.84774      2.02554
H      -2.05448     -1.51858      4.03278
H      -1.02111      0.70876      3.43031
H      -1.20206      1.47625      1.08798
H      -3.26413     -2.76613      2.29388
C      -6.87738     -0.24076     -1.47543
C      -6.34391      0.98803     -1.84948
C      -4.96604      1.13802     -1.80738
N      -4.12521      0.14879     -1.44085
C      -4.63340     -1.02411     -0.99022
C      -6.01470     -1.23903     -1.02317
H      -7.94833     -0.41517     -1.49628
H      -6.96808      1.82094     -2.15296
H      -4.51564      2.09466     -2.02786
H      -6.43506     -2.17165     -0.67902
C      -2.09682      1.40466     -6.24641
C      -2.81809      2.20307     -5.36512
C      -2.75240      1.90181     -4.01305
N      -2.04193      0.86693     -3.51949
C      -1.26534      0.13457     -4.35452
C      -1.30094      0.38213     -5.73026
H      -2.11773      1.59134     -7.31527
H      -3.40721      3.04885     -5.70136
H      -3.24382      2.53541     -3.28945
H      -0.69721     -0.19922     -6.41034
C      -1.78420     -4.33088     -2.84028
C      -2.65483     -3.93792     -1.82967
C      -2.72449     -2.58724     -1.48393
N      -1.96828     -1.66366     -2.10766
C      -1.12256     -2.03629     -3.08734
C      -1.00693     -3.37106     -3.47931
H      -1.71220     -5.37513     -3.12717
H      -3.26039     -4.67957     -1.33086
H      -0.32964     -3.67141     -4.26459
C      -3.65806     -2.06370     -0.38256
C      -4.45586     -3.22872      0.23571
H      -5.12373     -2.86631      1.01926
H      -5.05238     -3.73261     -0.52617
H      -3.78112     -3.96948      0.66711
C      -0.30314     -0.91123     -3.73635
C       0.61493     -1.48754     -4.83225
H       1.19956     -0.69475     -5.30245
H       1.30059     -2.22389     -4.41049
H       0.02612     -1.99002     -5.60098
N      -2.22292      2.02407     -1.09562
66
[(PY5)Fe(NCCH3)]2+
Fe     -2.28867      0.39250     -1.30241
C       2.48107      0.28650     -2.16853
C       1.97249      1.11658     -1.17523
C       0.59805      1.13648     -0.98183
N      -0.27358      0.39210     -1.68964
C       0.21099     -0.36357     -2.70400
C       1.58599     -0.44386     -2.94711
H       3.54820      0.22120     -2.35498
H       2.61488      1.73879     -0.56224
H       0.16977      1.79423     -0.24361
H       1.97121     -1.06089     -3.74528
C      -1.89477     -0.79259      3.38296
C      -1.23428      0.32813      2.89100
C      -1.39946      0.64665      1.55003
N      -2.15137     -0.06996      0.69219
C      -2.85269     -1.11961      1.18338
C      -2.72307     -1.50775      2.52080
H      -1.79150     -1.09621      4.41975
H      -0.60718      0.94817      3.52178
H      -0.92944      1.52825      1.14641
H      -3.26947     -2.35594      2.90579
C      -7.06619      0.13772     -0.51256
C      -6.51603      1.27855     -1.08714
C      -5.14023      1.31997     -1.26718
N      -4.30548      0.31777     -0.93012
C      -4.82868     -0.76410     -0.30507
C      -6.20791     -0.88093     -0.10446
H      -8.13670      0.04515     -0.36012
H      -7.12746      2.12149     -1.38912
H      -4.67944      2.20347     -1.67730
H      -6.62457     -1.75264      0.37796
C      -2.69293      1.21626     -6.06371
C      -3.31359      2.06700     -5.15521
C      -3.14635      1.81013     -3.80134
N      -2.42889      0.77995     -3.31263
C      -1.76548     -0.00823     -4.19206
C      -1.89968      0.18238     -5.57114
H      -2.79989      1.36166     -7.13385
H      -3.91189      2.91228     -5.47636
H      -3.58583      2.47028     -3.07190
H      -1.38376     -0.45850     -6.27063
C      -2.38664     -4.30702     -2.29400
C      -3.10329     -3.79635     -1.22090
C      -3.05899     -2.42718     -0.95325
N      -2.33018     -1.58059     -1.71890
C      -1.62919     -2.07418     -2.76734
C      -1.64142     -3.43542     -3.07560
H      -2.40859     -5.36864     -2.51791
H      -3.68574     -4.46653     -0.60744
H      -1.08088     -3.82338     -3.91227
C      -3.83760     -1.82393      0.22438
C      -4.60419     -2.92619      0.97897
H      -5.15851     -2.49940      1.81664
H      -5.31316     -3.42608      0.31681
H      -3.91554     -3.67723      1.36969
C      -0.81737     -1.07842     -3.60787
C      -0.08945     -1.81187     -4.74988
H       0.48824     -1.10572     -5.34883
H       0.59363     -2.56428     -4.35206
H      -0.80443     -2.31318     -5.40445
C      -2.22378      3.43649     -0.66444
N      -2.24770      2.30305     -0.90085
C      -2.19576      4.86397     -0.36672
H      -1.23024      5.13510      0.07419
H      -2.33739      5.44016     -1.28759
H      -2.99397      5.11321      0.34082
64
[(PY5)Ru(NH3)]2+
Ru     -2.10631      0.47219     -1.53560
C       2.78950      0.21947     -1.90980
C       2.21167      0.98416     -0.90216
C       0.82811      1.03924     -0.83836
N       0.00473      0.39915     -1.69706
C       0.56145     -0.32947     -2.69846
C       1.95246     -0.43459     -2.80968
H       3.86710      0.13385     -2.00220
H       2.80895      1.52438     -0.17630
H       0.35645      1.61290     -0.05476
H       2.40008     -1.02147     -3.59740
C      -2.31815     -0.83544      3.19133
C      -1.59315      0.29335      2.82381
C      -1.57846      0.64976      1.48432
N      -2.22334     -0.03447      0.51446
C      -2.99136     -1.09538      0.87493
C      -3.02891     -1.51891      2.20803
H      -2.35013     -1.17064      4.22269
H      -1.04840      0.88766      3.54870
H      -1.03204      1.52747      1.17081
H      -3.61662     -2.37678      2.49815
C      -6.99980      0.23726     -1.22348
C      -6.39817      1.39387     -1.70843
C      -5.01347      1.43619     -1.75633
N      -4.21359      0.42115     -1.36317
C      -4.79107     -0.68307     -0.82228
C      -6.18471     -0.79562     -0.76745
H      -8.07970      0.14236     -1.17986
H      -6.97833      2.24571     -2.04488
H      -4.51821      2.32531     -2.11884
H      -6.65134     -1.68088     -0.36236
C      -1.94510      1.30538     -6.37838
C      -2.72727      2.11611     -5.56296
C      -2.73616      1.85565     -4.20157
N      -2.02875      0.86489     -3.61583
C      -1.24377      0.08450     -4.40225
C      -1.20070      0.28897     -5.78596
H      -1.90668      1.45840     -7.45178
H      -3.32261      2.92944     -5.96236
H      -3.34868      2.46102     -3.55048
H      -0.58659     -0.33552     -6.41699
C      -2.16278     -4.23656     -2.62070
C      -2.98752     -3.73374     -1.62386
C      -2.95806     -2.37168     -1.32348
N      -2.13027     -1.53311     -1.99702
C      -1.31676     -2.00971     -2.97531
C      -1.32150     -3.36650     -3.30066
H      -2.17530     -5.29358     -2.86485
H      -3.64173     -4.40930     -1.09469
H      -0.68049     -3.75766     -4.07543
C      -3.85829     -1.76854     -0.22219
C      -4.71395     -2.88396      0.41420
H      -5.35942     -2.48282      1.19642
H      -5.34940     -3.36445     -0.33057
H      -4.08485     -3.65433      0.86156
C      -0.39209     -1.00961     -3.71195
C       0.43799     -1.76090     -4.77401
H       1.09892     -1.07740     -5.30809
H       1.05673     -2.53279     -4.31497
H      -0.20810     -2.24255     -5.50882
N      -2.05522      2.61843     -1.06903
H      -2.70133      2.87619     -0.32189
H      -2.28830      3.20982     -1.86730
H      -1.13355      2.94526     -0.77747
63
[(PY5)Ru(NH2)]2+
Ru     -2.10038      0.67799     -1.45466
C       2.64050     -0.37279     -2.10420
C       2.26334      0.63056     -1.21619
C       0.91168      0.91442     -1.08691
N      -0.05013      0.26307     -1.77498
C       0.30763     -0.67597     -2.68629
C       1.65417     -1.01630     -2.85014
H       3.68369     -0.64220     -2.23414
H       2.99088      1.18768     -0.63661
H       0.56452      1.70269     -0.43642
H       1.95064     -1.77231     -3.56199
C      -2.12740     -0.19735      3.36566
C      -1.26863      0.76115      2.83527
C      -1.31686      0.99721      1.46917
N      -2.15007      0.34075      0.63396
C      -3.03283     -0.55299      1.14605
C      -3.02120     -0.84449      2.51378
H      -2.12148     -0.42885      4.42589
H      -0.57780      1.31995      3.45665
H      -0.69580      1.75031      1.00857
H      -3.70901     -1.56473      2.93136
C      -6.93852      1.18161     -0.87020
C      -6.20595      2.17560     -1.51274
C      -4.83430      2.00441     -1.62905
N      -4.18099      0.92222     -1.15488
C      -4.87441     -0.02528     -0.47542
C      -6.26192      0.08461     -0.33903
H      -8.01553      1.26082     -0.76297
H      -6.67573      3.06677     -1.91367
H      -4.21297      2.75695     -2.09017
H      -6.82716     -0.67024      0.18715
C      -2.16975      1.00519     -6.34249
C      -2.67389      2.04479     -5.56621
C      -2.60602      1.92196     -4.18616
N      -2.08101      0.84477     -3.56422
C      -1.53351     -0.14852     -4.30849
C      -1.58557     -0.08813     -5.70472
H      -2.20905      1.04591     -7.42624
H      -3.10727      2.93439     -6.00938
H      -2.95351      2.71027     -3.53589
H      -1.16612     -0.87929     -6.30830
C      -2.95151     -4.09943     -2.04317
C      -3.61772     -3.38519     -1.05441
C      -3.36063     -2.02217     -0.90224
N      -2.46976     -1.39706     -1.70998
C      -1.81183     -2.07921     -2.67884
C      -2.04093     -3.44329     -2.86291
H      -3.14063     -5.16009     -2.17398
H      -4.32419     -3.89803     -0.41961
H      -1.52533     -4.00123     -3.62967
C      -4.07255     -1.17970      0.18056
C      -5.03499     -2.07915      0.98111
H      -5.54657     -1.49960      1.75118
H      -5.78774     -2.51877      0.32471
H      -4.49041     -2.89070      1.46647
C      -0.81065     -1.29986     -3.56158
C      -0.17861     -2.25807     -4.59045
H       0.53196     -1.72350     -5.22285
H       0.35092     -3.06897     -4.08767
H      -0.94567     -2.69729     -5.23033
N      -1.76136      2.58153     -1.22080
H      -1.11040      3.12593     -1.78313
H      -2.21129      3.16708     -0.52007
62
[(PY5)Ru(NH)]2+
Ru     -0.51106      0.07436     -2.59630
C       2.90661      1.66322      0.52770
C       1.57903      2.04718      0.69300
C       0.64932      1.60020     -0.23454
N       0.97417      0.80708     -1.27667
C       2.27493      0.49158     -1.49709
C       3.25358      0.89698     -0.58458
H       3.67062      1.97451      1.23278
H       1.26297      2.68373      1.51180
H      -0.38586      1.90423     -0.18652
H       4.29121      0.63844     -0.73497
C      -3.14241     -2.31214      0.78608
C      -2.86099     -0.95793      0.94138
C      -2.13127     -0.32469     -0.05364
N      -1.67798     -0.95930     -1.15544
C      -1.98152     -2.26773     -1.34146
C      -2.70649     -2.96207     -0.36736
H      -3.70470     -2.85669      1.53778
H      -3.19888     -0.39596      1.80484
H      -1.90855      0.72955      0.00356
H      -2.94775     -4.00642     -0.49777
C      -3.56619     -2.01758     -5.81342
C      -3.30063     -0.65300     -5.88143
C      -2.44676     -0.10634     -4.93506
N      -1.85933     -0.83397     -3.96163
C      -2.14317     -2.15567     -3.85595
C      -2.98983     -2.76509     -4.78778
H      -4.22230     -2.49654     -6.53306
H      -3.74348     -0.01838     -6.64084
H      -2.22819      0.95027     -4.92513
H      -3.21749     -3.81850     -4.72164
C       2.48772      1.95199     -5.97963
C       1.15211      2.34150     -5.93923
C       0.34610      1.80910     -4.94352
N       0.79708      0.92904     -4.02555
C       2.11357      0.60274     -4.00203
C       2.96974      1.09255     -4.99288
H       3.15704      2.32864     -6.74638
H       0.73755      3.04600     -6.65150
H      -0.68503      2.11015     -4.83195
H       4.01658      0.82757     -4.99982
C       2.12753     -4.05334     -2.94956
C       0.74185     -4.11462     -2.86343
C       0.00831     -2.93180     -2.76382
N       0.63715     -1.73251     -2.75087
C       1.98702     -1.65470     -2.83402
C       2.75679     -2.81455     -2.93489
H       2.71247     -4.96415     -3.02752
H       0.25484     -5.07780     -2.87500
H       3.83315     -2.76916     -3.00190
C      -1.53437     -2.93991     -2.66514
C      -2.04415     -4.39431     -2.69728
H      -3.13289     -4.41872     -2.62854
H      -1.74684     -4.88629     -3.62472
H      -1.63373     -4.96486     -1.86264
C       2.63290     -0.25228     -2.81327
C       4.16463     -0.39018     -2.91799
H       4.63711      0.59320     -2.90475
H       4.55723     -0.97256     -2.08287
H       4.44395     -0.89443     -3.84452
N      -1.59265      1.57585     -2.45953
H      -2.57416      1.85348     -2.38114
61
[(PY5)Ru(N)]2+
Ru     -0.55543      0.17204     -2.58964
C       2.84333      1.71208      0.58345
C       1.53059      2.16291      0.68601
C       0.61978      1.73862     -0.27045
N       0.95191      0.90870     -1.28232
C       2.24441      0.53309     -1.44963
C       3.20039      0.91094     -0.50104
H       3.59188      1.99959      1.31480
H       1.21242      2.83211      1.47754
H      -0.40316      2.09229     -0.27343
H       4.23119      0.60586     -0.60177
C      -3.05372     -2.37549      0.77185
C      -2.72739     -1.04078      0.99243
C      -2.00860     -0.37485      0.01187
N      -1.61218     -0.96487     -1.13706
C      -1.94216     -2.25935     -1.38162
C      -2.66078     -2.97894     -0.42190
H      -3.61539     -2.94240      1.50741
H      -3.02573     -0.51581      1.89282
H      -1.75062      0.66699      0.12185
H      -2.93064     -4.00981     -0.59498
C      -3.62436     -1.88518     -5.80558
C      -3.48659     -0.50129     -5.75186
C      -2.64517      0.03239     -4.78668
N      -1.95651     -0.73052     -3.91105
C      -2.14847     -2.07305     -3.89024
C      -2.96651     -2.66755     -4.85662
H      -4.25645     -2.35546     -6.55201
H      -4.01871      0.15649     -6.42992
H      -2.53367      1.10180     -4.66253
H      -3.11719     -3.73656     -4.87294
C       2.53860      1.79111     -6.02998
C       1.17779      2.07027     -6.11273
C       0.34920      1.57531     -5.11769
N       0.80448      0.83615     -4.08252
C       2.13233      0.57384     -3.97091
C       3.01097      1.04422     -4.95172
H       3.23054      2.15511     -6.78272
H       0.75919      2.66402     -6.91742
H      -0.70953      1.78291     -5.12067
H       4.06971      0.84446     -4.88376
C       2.14477     -4.04110     -2.95179
C       0.75517     -4.10195     -2.92446
C       0.02755     -2.91463     -2.81705
N       0.66228     -1.72809     -2.75221
C       2.00683     -1.64906     -2.78280
C       2.78227     -2.80677     -2.87778
H       2.72890     -4.95250     -3.03048
H       0.26717     -5.06336     -2.98403
H       3.86118     -2.76724     -2.89765
C      -1.51770     -2.89725     -2.73298
C      -2.04280     -4.34570     -2.80131
H      -3.13239     -4.36402     -2.74454
H      -1.73755     -4.81933     -3.73563
H      -1.64101     -4.93926     -1.97872
C       2.63470     -0.23506     -2.74349
C       4.17017     -0.36292     -2.80980
H       4.64050      0.62136     -2.78310
H       4.54194     -0.94650     -1.96620
H       4.47452     -0.86970     -3.72684
N      -1.47557      1.60789     -2.46680
66
[(PY5)Ru(NCCH3)]2+
Ru     -2.10769      1.62644      0.09629
C       2.78067      1.89443     -0.13196
C       2.17166      1.15553      0.87822
C       0.78557      1.12951      0.92330
N      -0.00106      1.77371      0.03608
C       0.58159      2.54491     -0.91623
C       1.97534      2.60185     -1.02227
H       3.86130      1.93918     -0.22018
H       2.74810      0.61166      1.61822
H       0.26893      0.59287      1.70404
H       2.44719      3.20021     -1.78747
C      -2.33694     -3.26342     -0.14245
C      -1.60572     -2.65075      0.87111
C      -1.59079     -1.26459      0.91919
N      -2.23872     -0.48122      0.03182
C      -3.00293     -1.06789     -0.92365
C      -3.04846     -2.46181     -1.03287
H      -2.37281     -4.34417     -0.23314
H      -1.05936     -3.22441      1.61144
H      -1.06071     -0.74549      1.70276
H      -3.64106     -2.93677     -1.80063
C      -6.99335      1.35837     -0.18479
C      -6.39544      2.10318      0.82769
C      -5.00992      2.12887      0.88834
N      -4.21369      1.47883      0.01406
C      -4.78588      0.70175     -0.93980
C      -6.17836      0.64488     -1.06137
H      -8.07293      1.31367     -0.28506
H      -6.97990      2.65196      1.55772
H      -4.50199      2.66983      1.67182
H      -6.64181      0.04189     -1.82809
C      -1.87791      6.51456     -0.17435
C      -2.62019      5.90866      0.83524
C      -2.63486      4.52287      0.89308
N      -1.97649      3.73361      0.01868
C      -1.20200      4.31394     -0.93234
C      -1.15599      5.70709     -1.05097
H      -1.84169      7.59466     -0.27238
H      -3.17532      6.48727      1.56512
H      -3.17374      4.00893      1.67408
H      -0.55509      6.17690     -1.81544
C      -2.08043      1.60938     -4.75444
C      -2.92742      0.76240     -4.05194
C      -2.92192      0.78103     -2.65670
N      -2.09634      1.61937     -1.97865
C      -1.26309      2.45294     -2.65323
C      -1.24156      2.46150     -4.04840
H      -2.07418      1.60545     -5.83949
H      -3.58026      0.09936     -4.59872
H      -0.58251      3.12066     -4.59240
C      -3.84752     -0.14407     -1.83738
C      -4.69543     -1.00700     -2.79208
H      -5.35487     -1.66602     -2.22501
H      -5.31092     -0.37783     -3.43714
H      -4.05586     -1.62377     -3.42560
C      -0.34698      3.38413     -1.83010
C       0.51113      4.24076     -2.78135
H       1.16377      4.90426     -2.21163
H       1.13418      3.60739     -3.41493
H      -0.12160      4.85255     -3.42645
C      -2.12617      1.63792      3.28616
N      -2.11882      1.63362      2.12524
C      -2.13802      1.64305      4.74539
H      -1.23474      1.15736      5.13069
H      -2.16883      2.67324      5.11687
H      -3.01669      1.10290      5.11455
64
[(PY5)Os(NH3)]2+
Os     -2.06047      0.70963     -1.50617
C       2.78572     -0.01645     -1.93643
C       2.29233      0.79074     -0.91532
C       0.92245      0.98196     -0.83863
N       0.03117      0.43377     -1.69856
C       0.50991     -0.33544     -2.71631
C       1.88251     -0.57416     -2.83795
H       3.84898     -0.20714     -2.03783
H       2.94480      1.26155     -0.18845
H       0.50618      1.58903     -0.04937
H       2.26351     -1.19263     -3.63691
C      -2.37448     -0.66659      3.19809
C      -1.54538      0.39452      2.84362
C      -1.50499      0.77368      1.51191
N      -2.21861      0.16929      0.53229
C      -3.08579     -0.82215      0.88342
C      -3.15556     -1.26068      2.20947
H      -2.43214     -1.01521      4.22391
H      -0.94191      0.92127      3.57441
H      -0.88808      1.60330      1.19874
H      -3.82436     -2.06136      2.48850
C      -6.95366      0.93962     -1.15021
C      -6.24341      2.04230     -1.61781
C      -4.86243      1.95118     -1.67663
N      -4.16169      0.85075     -1.31305
C      -4.84514     -0.20504     -0.78726
C      -6.24173     -0.17811     -0.72100
H      -8.03735      0.95094     -1.09856
H      -6.73900      2.95450     -1.93081
H      -4.27372      2.79061     -2.01679
H      -6.78903     -1.02133     -0.32642
C      -1.84827      1.60918     -6.33769
C      -2.53268      2.48323     -5.49789
C      -2.55540      2.20183     -4.14168
N      -1.94966      1.12858     -3.57987
C      -1.25549      0.28389     -4.39308
C      -1.20701      0.50974     -5.77238
H      -1.80599      1.77669     -7.40882
H      -3.04338      3.36197     -5.87566
H      -3.09070      2.85051     -3.46535
H      -0.66704     -0.16440     -6.42043
C      -2.58443     -3.96104     -2.67978
C      -3.34969     -3.39887     -1.66628
C      -3.18766     -2.05340     -1.33979
N      -2.28411     -1.28091     -2.00585
C      -1.52624     -1.82075     -3.00327
C      -1.66685     -3.16346     -3.35128
H      -2.70144     -5.00697     -2.94300
H      -4.06341     -4.01678     -1.14302
H      -1.07166     -3.59938     -4.13903
C      -4.01764     -1.38732     -0.21970
C      -4.97155     -2.42560      0.40134
H      -5.56624     -1.97138      1.19549
H      -5.65223     -2.82274     -0.35343
H      -4.40949     -3.25869      0.82652
C      -0.51384     -0.90160     -3.72968
C       0.22990     -1.70889     -4.81093
H       0.94855     -1.07568     -5.33361
H       0.77111     -2.54419     -4.36370
H      -0.47225     -2.10789     -5.54470
N      -1.79644      2.84098     -0.99708
H      -2.40600      3.15604     -0.23872
H      -1.97678      3.46839     -1.78453
H      -0.84264      3.07069     -0.70771
63
[(PY5)Os(NH2)]2+
Os     -1.41595     -0.47062     -2.18181
C       3.12270      0.96409     -0.98185
C       2.01851      1.66145     -0.49938
C       0.75673      1.23965     -0.88730
N       0.54719      0.18365     -1.70780
C       1.61957     -0.46884     -2.23188
C       2.91498     -0.09639     -1.86205
H       4.13116      1.24598     -0.69710
H       2.12258      2.51532      0.16067
H      -0.13406      1.75855     -0.56723
H       3.77300     -0.61762     -2.25993
C      -2.95305     -1.19031      2.42425
C      -2.49166      0.06238      2.02899
C      -2.09581      0.22881      0.71140
N      -2.13336     -0.76599     -0.20578
C      -2.63705     -1.97742      0.15356
C      -3.03578     -2.20611      1.47356
H      -3.26187     -1.37590      3.44783
H      -2.43847      0.89798      2.71785
H      -1.75600      1.18430      0.34155
H      -3.42245     -3.16874      1.77357
C      -5.75329     -2.44097     -3.36499
C      -5.36583     -1.22207     -3.91495
C      -4.14630     -0.68800     -3.53027
N      -3.31516     -1.29437     -2.65061
C      -3.70895     -2.45620     -2.06269
C      -4.92202     -3.04821     -2.42544
H      -6.69240     -2.90779     -3.64371
H      -5.98855     -0.68871     -4.62441
H      -3.80689      0.26669     -3.90252
H      -5.23732     -3.97845     -1.97664
C       0.32213     -0.28754     -6.76894
C      -0.85598      0.37775     -6.44066
C      -1.29411      0.32442     -5.12703
N      -0.63506     -0.34396     -4.15171
C       0.54734     -0.94789     -4.44758
C       1.02844     -0.93986     -5.75991
H       0.70030     -0.28777     -7.78605
H      -1.42781      0.92996     -7.17800
H      -2.18521      0.84396     -4.80877
H       1.95799     -1.42977     -6.00912
C       0.29826     -5.05279     -2.02068
C      -0.94767     -4.75076     -1.48355
C      -1.42066     -3.44048     -1.53780
N      -0.67089     -2.46174     -2.11176
C       0.54978     -2.74224     -2.64157
C       1.05302     -4.04183     -2.60407
H       0.67825     -6.06870     -1.98495
H      -1.53053     -5.53880     -1.03156
H       2.01989     -4.28075     -3.02015
C      -2.80003     -3.05121     -0.95476
C      -3.47550     -4.30093     -0.35789
H      -4.45068     -4.04403      0.05862
H      -3.61910     -5.06456     -1.12405
H      -2.86289     -4.72698      0.43832
C       1.34891     -1.58097     -3.27948
C       2.69159     -2.11574     -3.81393
H       3.26901     -1.30907     -4.26815
H       3.28312     -2.54922     -3.00587
H       2.52627     -2.88708     -4.56788
N      -2.10685      1.37577     -2.24593
H      -1.61541      2.16865     -2.65521
H      -3.00718      1.67459     -1.87472
62
[(PY5)Os(NH)]2+
Os     -1.57943      0.22680     -2.11289
C       2.70358      1.99653     -0.50417
C       1.54683      2.17598      0.24911
C       0.35275      1.68858     -0.25818
N       0.26512      1.04242     -1.44323
C       1.37201      0.92997     -2.22569
C       2.60572      1.38565     -1.75362
H       3.66543      2.34719     -0.14435
H       1.55792      2.68708      1.20522
H      -0.58489      1.83715      0.25649
H       3.49720      1.28649     -2.35481
C      -2.29518     -2.79138      1.69777
C      -2.11366     -1.42698      1.90541
C      -1.93895     -0.61400      0.79692
N      -1.93117     -1.08372     -0.47198
C      -2.15552     -2.40669     -0.69182
C      -2.32513     -3.27447      0.39075
H      -2.42812     -3.47182      2.53259
H      -2.11074     -0.99244      2.89873
H      -1.82006      0.45399      0.89672
H      -2.49294     -4.32903      0.23076
C      -5.51420     -2.01031     -4.02485
C      -5.43752     -0.62062     -4.00073
C      -4.31827     -0.03695     -3.42904
N      -3.29858     -0.75227     -2.90060
C      -3.38299     -2.10908     -2.87353
C      -4.48391     -2.75078     -3.44794
H      -6.36554     -2.51629     -4.46848
H      -6.22339      0.00525     -4.40842
H      -4.21723      1.03525     -3.35912
H      -4.55817     -3.82797     -3.44353
C      -0.48074      2.76734     -6.16301
C      -1.70319      2.96271     -5.52653
C      -1.95948      2.24820     -4.36697
N      -1.08091      1.36816     -3.83481
C       0.14763      1.22626     -4.40113
C       0.45073      1.90718     -5.58303
H      -0.23799      3.29215     -7.08129
H      -2.44451      3.65600     -5.90769
H      -2.86932      2.38989     -3.80285
H       1.41479      1.79035     -6.05521
C       1.02566     -3.45789     -4.08089
C      -0.17916     -3.71774     -3.43866
C      -0.90564     -2.66379     -2.88646
N      -0.44324     -1.38907     -2.97286
C       0.73321     -1.11893     -3.59778
C       1.48543     -2.14889     -4.16117
H       1.60144     -4.26875     -4.51517
H      -0.53462     -4.73504     -3.37735
H       2.42138     -1.94921     -4.66039
C      -2.25220     -2.89649     -2.16073
C      -2.59030     -4.39973     -2.17573
H      -3.53852     -4.58216     -1.66760
H      -2.67254     -4.76563     -3.20036
H      -1.81244     -4.97432     -1.67044
C       1.19821      0.35413     -3.65875
C       2.54382      0.43604     -4.40508
H       2.88711      1.47033     -4.45778
H       3.30499     -0.15455     -3.89278
H       2.44429      0.05324     -5.42203
N      -2.61791      1.58080     -1.34363
H      -3.47946      1.77177     -0.82993
61
[(PY5)Os(N)]2+
Os     -0.56087      0.18153     -2.58890
C       2.85516      1.71010      0.58161
C       1.54379      2.16394      0.68687
C       0.62887      1.74465     -0.26641
N       0.95599      0.91340     -1.28327
C       2.25167      0.53496     -1.45290
C       3.20779      0.90963     -0.50497
H       3.60562      1.99368      1.31241
H       1.22872      2.83228      1.48039
H      -0.39394      2.09851     -0.26927
H       4.23762      0.60203     -0.60752
C      -3.06323     -2.37768      0.77320
C      -2.74682     -1.03974      0.98944
C      -2.02782     -0.37215      0.01190
N      -1.62321     -0.96319     -1.13743
C      -1.94770     -2.26347     -1.37846
C      -2.66233     -2.98268     -0.41691
H      -3.62330     -2.94556      1.50915
H      -3.05175     -0.51340      1.88677
H      -1.77519      0.67160      0.11741
H      -2.92516     -4.01582     -0.58708
C      -3.62703     -1.89392     -5.80582
C      -3.49198     -0.50978     -5.75436
C      -2.65371      0.02949     -4.79100
N      -1.96221     -0.73053     -3.90995
C      -2.15371     -2.07726     -3.88748
C      -2.96873     -2.67272     -4.85407
H      -4.25623     -2.36718     -6.55269
H      -4.02412      0.14543     -6.43492
H      -2.54180      1.09882     -4.66691
H      -3.11725     -3.74201     -4.86895
C       2.54682      1.79487     -6.03186
C       1.18795      2.08553     -6.10891
C       0.35717      1.59280     -5.11633
N       0.80925      0.84557     -4.08137
C       2.13944      0.57479     -3.97452
C       3.01627      1.04039     -4.95785
H       3.23921      2.15588     -6.78555
H       0.77171      2.68572     -6.91000
H      -0.70044      1.80673     -5.11404
H       4.07363      0.83233     -4.89381
C       2.14439     -4.04409     -2.95015
C       0.75475     -4.10452     -2.91728
C       0.02593     -2.91893     -2.81325
N       0.66219     -1.72894     -2.75208
C       2.01030     -1.65089     -2.78597
C       2.78229     -2.80946     -2.88251
H       2.72805     -4.95579     -3.02817
H       0.26655     -5.06608     -2.97212
H       3.86111     -2.77033     -2.90656
C      -1.52083     -2.90165     -2.72947
C      -2.04439     -4.35008     -2.79723
H      -3.13391     -4.36885     -2.74035
H      -1.73840     -4.82349     -3.73137
H      -1.64211     -4.94284     -1.97433
C       2.64033     -0.23621     -2.74728
C       4.17495     -0.36697     -2.81434
H       4.64665      0.61663     -2.78863
H       4.54574     -0.95078     -1.97052
H       4.47771     -0.87488     -3.73126
N      -1.49876      1.64681     -2.46378
11
[(NH2)3MoN]-
Mo     -0.22528     -0.03992      0.08755
N      -0.31293      1.63747      0.14284
H      -2.10633     -1.84928      0.91544
N      -1.92728     -0.85256      0.84195
H      -2.71866     -0.33350      1.20178
H       2.28737     -0.97459      0.15255
N       1.57865     -0.73274      0.85160
H       2.04438     -0.13006      1.52663
H       0.23794     -0.07872     -2.56157
N       0.40446     -0.70500     -1.77695
H       1.38930     -0.98027     -1.83757
14
[(NH2)3Mo(NH3)]-
Mo      0.06811     -0.55702     -0.00760
H      -0.47541     -1.76962      2.33946
N      -0.72558     -0.94784      1.79128
H      -1.10909     -0.23867      2.41563
H       2.78890     -0.36888     -0.15598
N       1.92053      0.15437     -0.10755
H       2.14458      1.15938     -0.11888
H      -1.36683     -0.22886     -2.28615
N      -0.91715     -0.94058     -1.71074
H      -0.72787     -1.75938     -2.28707
N      -0.49328      1.58246      0.02725
H       0.32092      2.22278     -0.01139
H      -1.01744      1.82252      0.87649
H      -1.09919      1.82744     -0.76426
11
(NH2)3MoN
Mo      0.04150     -0.11814     -0.02991
N      -0.50794      1.43000     -0.17836
H      -1.35971     -0.23056      2.25242
N      -0.75227     -0.77204      1.64956
H      -0.60476     -1.70285      2.02685
H       2.51019      0.92519     -0.01989
N       2.00255      0.05042      0.03234
H       2.64129     -0.73355      0.12110
H      -1.18161     -0.60933     -2.36377
N      -0.62500     -1.04162     -1.63648
H      -0.45525     -2.02053     -1.84495
14
(NH2)3Mo(NH3)
Mo     -0.19175     -0.13618      0.36962
H      -0.92666     -1.77043      2.40168
N      -0.35882     -1.73936      1.56091
H       0.09967     -2.63656      1.42913
H       2.08476      1.39430      0.45238
N       1.66818      0.52260      0.76657
H       2.40791     -0.11260      1.05271
H      -1.51121     -0.08012     -2.03617
N      -1.25271     -0.67448     -1.25386
H      -1.33568     -1.64695     -1.53665
N      -0.33179      1.96825     -0.67452
H       0.25257      1.96451     -1.50813
H      -0.00545      2.70942     -0.05937
H      -1.28621      2.17999     -0.95469
67
[(CF3-PY5)Mo(NH3)]2+
Mo     -2.09345      1.62201      0.19085
C       2.85728      1.94320     -0.19996
C       2.28497      1.18576      0.82139
C       0.90347      1.15890      0.91218
N       0.07979      1.81628      0.06070
C       0.63024      2.57998     -0.92181
C       2.02076      2.65038     -1.06182
H       3.93420      1.99419     -0.32202
H       2.88872      0.63517      1.53420
H       0.41620      0.60244      1.70332
H       2.46892      3.24928     -1.84077
C      -2.34746     -3.34245     -0.18753
C      -1.54378     -2.75631      0.78872
C      -1.53154     -1.37356      0.87110
N      -2.24862     -0.56356      0.05758
C      -3.03941     -1.12695     -0.89387
C      -3.10020     -2.51902     -1.02347
H      -2.39373     -4.42071     -0.29999
H      -0.94484     -3.34909      1.47109
H      -0.92439     -0.87697      1.61762
H      -3.72494     -2.97934     -1.77437
C      -7.05528      1.32772     -0.19317
C      -6.47679      2.13746      0.78264
C      -5.09427      2.16103      0.86657
N      -4.27756      1.44940      0.05497
C      -4.83345      0.65281     -0.89605
C      -6.22483      0.58058     -1.02717
H      -8.13301      1.27255     -0.30677
H      -7.07518      2.73250      1.46352
H      -4.60347      2.77323      1.61278
H      -6.67921     -0.04887     -1.77777
C      -1.81190      6.57472     -0.20506
C      -2.56542      5.99742      0.81638
C      -2.58103      4.61585      0.90877
N      -1.91628      3.79660      0.05875
C      -1.15625      4.35213     -0.92373
C      -1.09713      5.74302     -1.06533
H      -1.76968      7.65187     -0.32836
H      -3.12152      6.59747      1.52805
H      -3.13407      4.12495      1.70007
H      -0.50127      6.19517     -1.84429
C      -2.11890      1.59076     -4.70934
C      -2.96150      0.74204     -4.00822
C      -2.94236      0.76297     -2.61252
N      -2.10607      1.60689     -1.95227
C      -1.27349      2.44548     -2.62977
C      -1.26827      2.44916     -4.02196
H      -3.61099      0.08650     -4.56606
H      -0.62315      3.09879     -4.59341
C      -3.87561     -0.17687     -1.79245
C      -4.71661     -1.02585     -2.76974
H      -5.37992     -1.69422     -2.21884
H      -5.32971     -0.38786     -3.40830
H      -4.07290     -1.63419     -3.40710
C      -0.33491      3.39260     -1.82716
C       0.49800      4.23120     -2.81968
H       1.16542      4.90515     -2.28080
H       1.10619      3.58650     -3.45632
H      -0.15096      4.83293     -3.45814
N      -2.09617      1.62194      2.48662
H      -3.01631      1.83990      2.87153
H      -1.44175      2.28178      2.90965
H      -1.87186      0.70392      2.87294
C      -2.09548      1.61360     -6.22604
F      -2.96188      0.73312     -6.74996
F      -2.41061      2.84382     -6.66676
F      -0.86019      1.31781     -6.66600
66
[(CF3-PY5)Mo(NH2)]2+
Mo     -2.09364      1.64707      0.23709
C       2.84317      1.87807     -0.20106
C       2.26422      1.16598      0.84655
C       0.88089      1.17295      0.95101
N       0.08455      1.82997      0.07841
C       0.63453      2.56552     -0.92163
C       2.02276      2.58838     -1.07975
H       3.92059      1.90095     -0.33004
H       2.86233      0.62470      1.57103
H       0.36356      0.67159      1.75875
H       2.48414      3.16036     -1.87105
C      -2.32454     -3.29439     -0.14458
C      -1.60213     -2.70353      0.88922
C      -1.60935     -1.31916      0.97879
N      -2.27622     -0.53287      0.10455
C      -3.02178     -1.09428     -0.88165
C      -3.04487     -2.48415     -1.02454
H      -2.34766     -4.37317     -0.26170
H      -1.05274     -3.29331      1.61443
H      -1.10009     -0.79271      1.77562
H      -3.62470     -2.95457     -1.80474
C      -7.02979      1.39516     -0.20163
C      -6.45364      2.13499      0.82815
C      -5.07039      2.13438      0.93387
N      -4.27151      1.45786      0.07868
C      -4.81869      0.69641     -0.90338
C      -6.20670      0.66555     -1.06180
H      -8.10705      1.36602     -0.33074
H      -7.05382      2.69274      1.53828
H      -4.55518      2.65727      1.72924
H      -6.66580      0.07278     -1.83900
C      -1.85186      6.57841     -0.25848
C      -2.58057      6.01276      0.78495
C      -2.57741      4.63073      0.90563
N      -1.90880      3.82327      0.05229
C      -1.15819      4.36047     -0.94351
C      -1.13034      5.74672     -1.11720
H      -1.82511      7.65424     -0.39949
H      -3.13168      6.62007      1.49420
H      -3.09172      4.12371      1.71178
H      -0.54612      6.19792     -1.90543
C      -2.09520      1.59476     -4.71914
C      -2.94302      0.75074     -4.01339
C      -2.92874      0.77735     -2.62048
N      -2.09273      1.62241     -1.95911
C      -1.25575      2.45188     -2.63877
C      -1.24435      2.45095     -4.03195
H      -3.58766      0.08663     -4.56795
H      -0.58694      3.09003     -4.60074
C      -3.86121     -0.15067     -1.79120
C      -4.70571     -1.01002     -2.75476
H      -5.36852     -1.66904     -2.19164
H      -5.31633     -0.37902     -3.40231
H      -4.06460     -1.62539     -3.38777
C      -0.31975      3.39415     -1.82994
C       0.52824      4.22886     -2.81190
H       1.19265      4.89835     -2.26321
H       1.13738      3.58145     -3.44453
H      -0.11036      4.83184     -3.45917
N      -2.09569      1.67162      2.26388
H      -2.68170      1.09359      2.86003
H      -1.51180      2.26493      2.84694
C      -2.14875      1.63175     -6.23490
F      -2.50159      0.43466     -6.73098
F      -3.05975      2.53815     -6.62803
F      -0.95727      1.97950     -6.74782
65
[(CF3-PY5)Mo(NH)]2+
Mo     -2.10829      1.63168      0.38540
C       2.83680      1.93116     -0.16067
C       2.25933      1.16954      0.85242
C       0.87740      1.11273      0.91838
N       0.05938      1.76965      0.05949
C       0.61184      2.55420     -0.90071
C       2.00359      2.62727     -1.03346
H       3.91459      1.99542     -0.26905
H       2.85708      0.62595      1.57543
H       0.38380      0.54438      1.69210
H       2.45574      3.23044     -1.80609
C      -2.39338     -3.31456     -0.14463
C      -1.62746     -2.73364      0.86288
C      -1.57396     -1.35114      0.92583
N      -2.23774     -0.53662      0.06940
C      -3.02593     -1.09283     -0.88562
C      -3.09609     -2.48459     -1.01510
H      -2.45633     -4.39263     -0.25047
H      -1.07807     -3.32885      1.58362
H      -1.00241     -0.85491      1.69557
H      -3.70282     -2.94015     -1.78273
C      -7.04659      1.34279     -0.20816
C      -6.47952      2.11018      0.80612
C      -5.09828      2.15899      0.89105
N      -4.27180      1.48978      0.04930
C      -4.81483      0.69640     -0.90876
C      -6.20516      0.63145     -1.06067
H      -8.12315      1.28457     -0.33213
H      -7.08464      2.66420      1.51493
H      -4.61182      2.72995      1.66749
H      -6.65098      0.02182     -1.83160
C      -1.82948      6.56831     -0.22998
C      -2.60568      6.00131      0.77807
C      -2.65613      4.62031      0.86326
N      -1.97933      3.79373      0.02820
C      -1.18202      4.33715     -0.92673
C      -1.11426      5.72677     -1.07864
H      -1.76953      7.64475     -0.35304
H      -3.16554      6.60661      1.48216
H      -3.23655      4.13448      1.63285
H      -0.50100      6.17082     -1.84791
C      -2.08675      1.59025     -4.70252
C      -2.93525      0.74806     -4.00211
C      -2.92442      0.77606     -2.60645
N      -2.09697      1.61443     -1.93980
C      -1.26205      2.44174     -2.61551
C      -1.24085      2.44435     -4.00962
H      -3.57860      0.08540     -4.55875
H      -0.57946      3.08363     -4.57280
C      -3.85963     -0.14950     -1.79374
C      -4.69990     -1.00221     -2.76781
H      -5.37294     -1.65868     -2.21501
H      -5.30139     -0.36619     -3.41876
H      -4.05585     -1.62187     -3.39375
C      -0.33590      3.38163     -1.81008
C       0.51285      4.22034     -2.78957
H       1.17430      4.89201     -2.24102
H       1.12765      3.57507     -3.41895
H      -0.12588      4.82347     -3.43674
N      -2.11672      1.64451      2.11509
H      -2.12168      1.65205      3.13262
C      -2.11917      1.63482     -6.22024
F      -2.57212      0.47925     -6.72784
F      -2.93506      2.62463     -6.61598
F      -0.89321      1.87437     -6.71160
64
[(CF3-PY5)Mo(N)]2+
Mo     -2.08516      1.62937      0.45769
C       2.83756      1.85407     -0.24668
C       2.28894      1.14373      0.81662
C       0.91082      1.15122      0.95697
N       0.08657      1.80453      0.10559
C       0.60751      2.54097     -0.90813
C       1.99214      2.56142     -1.10044
H       3.91092      1.87984     -0.40567
H       2.90473      0.60650      1.52903
H       0.42674      0.64795      1.78333
H       2.43428      3.13398     -1.90160
C      -2.28035     -3.29977     -0.19626
C      -1.55952     -2.73486      0.85225
C      -1.57405     -1.35646      0.97767
N      -2.24252     -0.54771      0.12686
C      -2.98667     -1.08521     -0.87154
C      -3.00200     -2.46892     -1.04899
H      -2.30196     -4.37491     -0.34336
H      -1.00918     -3.33930      1.56440
H      -1.06363     -0.85998      1.79206
H      -3.58214     -2.92232     -1.83922
C      -7.01570      1.40105     -0.19034
C      -6.45453      2.12317      0.85696
C      -5.07511      2.11699      0.98065
N      -4.26055      1.45380      0.12754
C      -4.79260      0.70627     -0.87145
C      -6.18052      0.68381     -1.04648
H      -8.09094      1.37355     -0.33567
H      -7.06159      2.66891      1.57037
H      -4.58140      2.63013      1.79532
H      -6.63254      0.10281     -1.83536
C      -1.91178      6.55423     -0.24566
C      -2.61468      5.99793      0.81865
C      -2.59211      4.61993      0.95890
N      -1.93121      3.80272      0.10652
C      -1.20147      4.33126     -0.90821
C      -1.19621      5.71642     -1.10042
H      -1.89785      7.62782     -0.40462
H      -3.15749      6.60785      1.53188
H      -3.08895      4.13032      1.78609
H      -0.62932      6.16491     -1.90192
C      -2.10899      1.59936     -4.71131
C      -2.95140      0.75036     -4.01246
C      -2.92455      0.78108     -2.61470
N      -2.09809      1.61658     -1.96719
C      -1.27471      2.44677     -2.63273
C      -1.26006      2.45917     -4.02681
H      -3.60180      0.09372     -4.56858
H      -0.61683      3.11267     -4.59661
C      -3.84189     -0.14283     -1.76703
C      -4.69528     -1.00579     -2.72160
H      -5.35276     -1.66790     -2.15583
H      -5.30892     -0.37550     -3.36648
H      -4.05778     -1.61559     -3.36342
C      -0.35225      3.38005     -1.80256
C       0.49226      4.23303     -2.77394
H       1.15434      4.90174     -2.22147
H       1.10063      3.59574     -3.41714
H      -0.15102      4.83494     -3.41723
N      -2.07787      1.63639      2.14027
C      -2.07461      1.61000     -6.22907
F      -2.99811      0.79216     -6.75148
F      -2.29438      2.85499     -6.67984
F      -0.86267      1.21987     -6.65382
66
[(NH2-PY5)Mo(NH3)]2+
Mo     -2.09213      1.62344      0.18868
C       2.85699      1.93987     -0.20091
C       2.28315      1.18236      0.81964
C       0.90181      1.15961      0.91050
N       0.07920      1.81884      0.05942
C       0.63033      2.58150     -0.92394
C       2.02161      2.64937     -1.06165
H       3.93400      1.98961     -0.32253
H       2.88541      0.62990      1.53227
H       0.41286      0.60524      1.70215
H       2.47164      3.24860     -1.83916
C      -2.34026     -3.33732     -0.20135
C      -1.53960     -2.75169      0.77782
C      -1.53143     -1.36939      0.86351
N      -2.24822     -0.55856      0.05029
C      -3.03501     -1.12072     -0.90575
C      -3.09269     -2.51320     -1.03645
H      -2.38456     -4.41540     -0.31614
H      -0.94081     -3.34441      1.46036
H      -0.92808     -0.87285      1.61318
H      -3.71515     -2.97355     -1.78913
C      -7.05033      1.33438     -0.20637
C      -6.47230      2.14126      0.77221
C      -5.09020      2.16106      0.85918
N      -4.27267      1.44987      0.04776
C      -4.82735      0.65716     -0.90776
C      -6.21918      0.58773     -1.03969
H      -8.12789      1.28091     -0.32209
H      -7.07064      2.73604      1.45335
H      -4.59940      2.76962      1.60842
H      -6.67360     -0.03956     -1.79196
C      -1.81531      6.57449     -0.20594
C      -2.56892      5.99563      0.81466
C      -2.58040      4.61427      0.90711
N      -1.91378      3.79609      0.05749
C      -1.15477      4.35233     -0.92582
C      -1.09821      5.74397     -1.06509
H      -1.77436      7.65173     -0.32881
H      -3.12690      6.59416      1.52613
H      -3.13134      4.12170      1.69891
H      -0.50202      6.19803     -1.84259
C      -2.10928      1.60082     -4.74651
C      -2.95649      0.74755     -4.00931
C      -2.93401      0.77163     -2.62652
N      -2.10065      1.61246     -1.94804
C      -1.27167      2.44743     -2.63853
C      -1.25771      2.46001     -4.02168
H      -3.61112      0.08704     -4.55781
H      -0.60640      3.11599     -4.57950
C      -3.86943     -0.17053     -1.80583
C      -4.71382     -1.02289     -2.77640
H      -5.37579     -1.68983     -2.22185
H      -5.32817     -0.38568     -3.41425
H      -4.07092     -1.63258     -3.41302
C      -0.33261      3.39499     -1.83100
C       0.50656      4.23977     -2.81224
H       1.17132      4.91048     -2.26577
H       1.11741      3.59771     -3.44867
H      -0.13965      4.84477     -3.45008
N      -2.10202      1.61636      2.49012
H      -3.02388      1.83263      2.87147
H      -1.44968      2.27520      2.91752
H      -1.87795      0.69701      2.87303
H      -2.72191      0.98127     -6.61442
N      -2.11352      1.59512     -6.09518
H      -1.50834      2.20465     -6.62321
65
[(NH2-PY5)Mo(NH2)]2+
Mo     -2.07348      1.62382      0.23047
C       2.85787      1.86932     -0.22475
C       2.28427      1.16036      0.82777
C       0.90124      1.16548      0.93646
N       0.10144      1.81635      0.06299
C       0.64486      2.54863     -0.94273
C       2.03313      2.57393     -1.10370
H       3.93484      1.89460     -0.35703
H       2.88586      0.62377      1.55284
H       0.38537      0.66872      1.74828
H       2.49153      3.14425     -1.89784
C      -2.28769     -3.31543     -0.14642
C      -1.56871     -2.72077      0.88745
C      -1.58322     -1.33636      0.97568
N      -2.25246     -0.55471      0.09966
C      -2.99475     -1.11869     -0.88726
C      -3.01121     -2.50935     -1.02733
H      -2.30618     -4.39441     -0.26245
H      -1.01734     -3.30734      1.61373
H      -1.07931     -0.80459      1.77273
H      -3.58905     -2.98397     -1.80636
C      -7.00601      1.36629     -0.20456
C      -6.42976      2.10293      0.82729
C      -5.04647      2.10059      0.93258
N      -4.24886      1.42665      0.07474
C      -4.79483      0.66757     -0.90954
C      -6.18351      0.63827     -1.06636
H      -8.08331      1.33768     -0.33347
H      -7.02952      2.65867      1.53933
H      -4.52856      2.61870      1.72963
H      -6.64398      0.04695     -1.84375
C      -1.86134      6.55096     -0.28346
C      -2.57816      5.98483      0.76778
C      -2.56312      4.60338      0.89405
N      -1.89543      3.79804      0.03855
C      -1.15544      4.33477     -0.96509
C      -1.13950      5.72107     -1.14338
H      -1.84327      7.62635     -0.42912
H      -3.12824      6.59107      1.47874
H      -3.06531      4.09368      1.70644
H      -0.56337      6.17417     -1.93637
C      -2.07977      1.55516     -4.76389
C      -2.92807      0.70950     -4.01834
C      -2.90709      0.74812     -2.63618
N      -2.07633      1.59387     -1.96381
C      -1.24721      2.42052     -2.66140
C      -1.22944      2.42083     -4.04414
H      -3.58363      0.04201     -4.55743
H      -0.57519      3.07311     -4.60310
C      -3.83814     -0.17969     -1.79912
C      -4.68801     -1.04814     -2.74901
H      -5.34618     -1.70435     -2.17694
H      -5.30330     -0.42215     -3.39676
H      -4.04919     -1.66648     -3.38113
C      -0.31419      3.37110     -1.85276
C       0.53321      4.21289     -2.82845
H       1.19274      4.88471     -2.27640
H       1.14697      3.56919     -3.46008
H      -0.10722      4.81347     -3.47589
N      -2.07050      1.65226      2.26788
H      -1.48701      2.24764      2.84868
H      -2.65217      1.07354      2.86703
H      -1.47526      2.14085     -6.64509
H      -2.68913      0.91817     -6.62671
N      -2.08141      1.53660     -6.11188
64
[(NH2-PY5)Mo(NH)]2+
Mo     -2.08901      1.61623      0.35643
C       2.85348      1.91023     -0.18335
C       2.27888      1.15850      0.83850
C       0.89688      1.10698      0.91015
N       0.07872      1.75802      0.04825
C       0.62716      2.53401     -0.92079
C       2.01899      2.60185     -1.05809
H       3.93099      1.97129     -0.29641
H       2.87861      0.61956      1.56330
H       0.40276      0.54717      1.69005
H       2.47098      3.19905     -1.83523
C      -2.36066     -3.33369     -0.12841
C      -1.60242     -2.74422      0.88010
C      -1.55814     -1.36128      0.93690
N      -2.22207     -0.55585      0.07282
C      -3.00430     -1.11869     -0.88275
C      -3.06552     -2.51232     -1.00494
H      -2.41659     -4.41267     -0.22966
H      -1.05313     -3.33333      1.60585
H      -0.99386     -0.85591      1.70626
H      -3.66770     -2.97576     -1.77142
C      -7.02811      1.30804     -0.20996
C      -6.46051      2.08670      0.79550
C      -5.07904      2.13979      0.87567
N      -4.25502      1.46576      0.03734
C      -4.79680      0.66399     -0.91416
C      -6.18772      0.59288     -1.05969
H      -8.10483      1.24433     -0.32906
H      -7.06521      2.64496      1.50131
H      -4.59033      2.72003      1.64390
H      -6.63439     -0.02501     -1.82361
C      -1.81694      6.55061     -0.26447
C      -2.58118      5.98893      0.75529
C      -2.62475      4.60809      0.85054
N      -1.95462      3.77934      0.01370
C      -1.16632      4.31597     -0.95196
C      -1.10557      5.70563     -1.11290
H      -1.76127      7.62637     -0.39568
H      -3.13561      6.59759      1.46070
H      -3.19368      4.12396      1.63008
H      -0.49869      6.14798     -1.88809
C      -2.07032      1.54474     -4.74019
C      -2.92094      0.70238     -3.99603
C      -2.90559      0.74291     -2.61443
N      -2.08113      1.58475     -1.93088
C      -1.25146      2.40694     -2.63174
C      -1.22539      2.40813     -4.01376
H      -3.57447      0.03502     -4.53659
H      -0.56766      3.05994     -4.56807
C      -3.84041     -0.18267     -1.79620
C      -4.68398     -1.04792     -2.75599
H      -5.34775     -1.70521     -2.19264
H      -5.29499     -0.41924     -3.40514
H      -4.04060     -1.66692     -3.38280
C      -0.32310      3.35549     -1.83277
C       0.52709      4.19406     -2.81014
H       1.18619      4.86750     -2.26054
H       1.14329      3.54781     -3.43674
H      -0.11195      4.79456     -3.45899
N      -2.09527      1.63980      2.08997
H      -2.09894      1.65364      3.10793
H      -1.45566      2.12914     -6.61644
H      -2.67056      0.90691     -6.60364
N      -2.06514      1.52554     -6.08579
63
[(NH2-PY5)Mo(N)]2+
Mo     -2.10303      1.59481      0.43427
C       2.82007      1.88857     -0.23216
C       2.27530      1.18041      0.83553
C       0.89582      1.16929      0.96679
N       0.06794      1.80138      0.10232
C       0.58262      2.53434     -0.91769
C       1.96958      2.57382     -1.09955
H       3.89404      1.92971     -0.38377
H       2.89434      0.66010      1.55756
H       0.41228      0.66827      1.79508
H       2.40880      3.14481     -1.90316
C      -2.20674     -3.34693     -0.14270
C      -1.50739     -2.75543      0.90577
C      -1.55155     -1.37463      1.01421
N      -2.22899     -0.58829      0.14524
C      -2.95472     -1.15001     -0.85490
C      -2.93897     -2.54029     -1.01359
H      -2.20511     -4.42407     -0.27628
H      -0.95210     -3.34018      1.63033
H      -1.05987     -0.85686      1.82733
H      -3.50251     -3.01630     -1.80134
C      -7.02564      1.28282     -0.22597
C      -6.48133      2.02455      0.81891
C      -5.10200      2.03832      0.95151
N      -4.27383      1.37746      0.10910
C      -4.78818      0.61175     -0.88674
C      -6.17494      0.56834     -1.06924
H      -8.09946      1.23828     -0.37770
H      -7.10063      2.56878      1.52286
H      -4.61890      2.56551      1.76367
H      -6.61389     -0.02811     -1.85429
C      -2.00416      6.51371     -0.31371
C      -2.70316      5.95813      0.75445
C      -2.65712      4.58202      0.91097
N      -1.97819      3.76684      0.07023
C      -1.25266      4.29437     -0.94847
C      -1.27033      5.67825     -1.15559
H      -2.00730      7.58553     -0.48481
H      -3.25959      6.56701      1.45797
H      -3.14853      4.09218      1.74136
H      -0.70710      6.12729     -1.95925
C      -2.09932      1.50407     -4.75123
C      -2.93598      0.64657     -4.00472
C      -2.91125      0.69882     -2.62117
N      -2.10251      1.55428     -1.95669
C      -1.29231      2.38542     -2.64964
C      -1.26438      2.38792     -4.03411
H      -3.57897     -0.03367     -4.54339
H      -0.62029      3.04853     -4.59540
C      -3.82020     -0.23197     -1.76782
C      -4.65991     -1.12307     -2.70793
H      -5.30765     -1.78693     -2.13273
H      -5.28217     -0.51118     -3.36197
H      -4.01190     -1.73163     -3.33969
C      -0.38534      3.34627     -1.82823
C       0.45445      4.20516     -2.79778
H       1.10040      4.88970     -2.24525
H       1.07865      3.57169     -3.42903
H      -0.19351      4.79022     -3.45142
N      -2.10311      1.62358      2.09937
H      -1.50066      2.09188     -6.63338
H      -2.69368      0.84896     -6.61241
N      -2.09776      1.47983     -6.09884
108
[(PY5)Mo(OAr)]2+
Mo     -2.80708      0.52939      0.42025
C       0.44018      0.74525     -3.32181
C       0.37127      1.77580     -2.39288
C      -0.56445      1.67567     -1.37469
N      -1.40408      0.62377     -1.24901
C      -1.36985     -0.37663     -2.16700
C      -0.44216     -0.33075     -3.20753
H       1.15692      0.77282     -4.13636
H       1.00886      2.65012     -2.44804
H      -0.67982      2.47759     -0.66270
H      -0.39423     -1.11858     -3.94326
C       0.89300      0.57609      3.73017
C       0.79300      1.58355      2.77860
C      -0.31100      1.58539      1.93895
N      -1.27007      0.63580      1.98321
C      -1.19742     -0.34363      2.92251
C      -0.12005     -0.38017      3.80859
H       1.73415      0.53352      4.41461
H       1.53452      2.36940      2.69038
H      -0.46897      2.39692      1.24313
H      -0.05016     -1.14730      4.56439
C      -5.78051     -0.33278      4.28435
C      -6.14292      0.58919      3.30762
C      -5.26509      0.80040      2.25720
N      -4.09432      0.13884      2.13542
C      -3.71216     -0.74145      3.09283
C      -4.55450     -0.98935      4.17860
H      -6.42998     -0.53250      5.13061
H      -7.07084      1.14654      3.36043
H      -5.45671      1.55202      1.50414
H      -4.27097     -1.68333      4.95497
C      -6.02508     -0.75458     -3.14159
C      -6.40205      0.13340     -2.13997
C      -5.47175      0.44192     -1.16079
N      -4.22988     -0.08485     -1.13252
C      -3.84770     -0.95310     -2.10176
C      -4.73992     -1.29601     -3.11867
H      -6.71264     -1.02379     -3.93667
H      -7.38398      0.59173     -2.11839
H      -5.70087      1.15743     -0.38685
H      -4.45090     -1.97921     -3.90237
C      -1.88498     -4.34139      0.51366
C      -2.01528     -3.63010      1.69947
C      -2.23413     -2.25423      1.65537
N      -2.34669     -1.61298      0.46308
C      -2.22939     -2.29573     -0.70594
C      -1.98503     -3.66849     -0.69723
H      -1.70598     -5.41150      0.53316
H      -1.93852     -4.15504      2.63881
H      -1.87821     -4.22352     -1.61597
C      -2.32026     -1.41517      2.95773
C      -2.09669     -2.33663      4.17418
H      -2.10481     -1.75869      5.09855
H      -2.87733     -3.09481      4.23981
H      -1.13829     -2.85064      4.10837
C      -2.40653     -1.52623     -2.04249
C      -2.20936     -2.50239     -3.21997
H      -2.32738     -1.98479     -4.17224
H      -1.21277     -2.94427     -3.19840
H      -2.93971     -3.31062     -3.18531
C      -2.60392      4.11082     -1.27414
C      -2.68599      3.59886      0.05347
C      -1.97873      4.26939      1.09910
C      -0.91603      5.09648      0.71295
C      -0.60492      5.38533     -0.62010
C      -1.52780      4.95850     -1.57468
H      -0.33056      5.57048      1.49031
H      -1.41058      5.28951     -2.59586
C      -3.27296      5.71834      2.60151
C      -2.46127      4.39499      2.56887
C      -1.30772      4.51689      3.58569
C      -3.39198      3.28046      3.06191
H      -4.11938      5.67240      1.90921
H      -3.66075      5.90006      3.60981
H      -2.65094      6.57056      2.31453
H      -0.67755      3.62451      3.59992
H      -0.66896      5.38468      3.40891
H      -1.72689      4.63642      4.58936
H      -2.89525      2.30933      3.08735
H      -3.72010      3.51452      4.07967
H      -4.27549      3.20192      2.43103
C      -5.07121      3.85226     -1.74142
C      -3.66078      3.83617     -2.36901
C      -3.39700      2.50693     -3.09974
C      -3.65339      4.94996     -3.44087
H      -5.29977      4.85100     -1.35708
H      -5.82448      3.60601     -2.49783
H      -5.15463      3.15195     -0.91190
H      -2.42147      2.52697     -3.59661
H      -3.40833      1.67186     -2.41083
H      -4.16037      2.33365     -3.86645
H      -2.75747      4.92579     -4.06790
H      -4.51220      4.80817     -4.10431
H      -3.73445      5.94418     -2.99245
C       0.82583      6.37262     -2.48056
C       0.64344      6.20521     -0.96298
C       1.88475      5.47539     -0.40072
C       0.53976      7.60772     -0.32397
H       0.00440      6.93900     -2.92972
H       1.74976      6.92116     -2.68383
H       0.89499      5.40537     -2.99278
H       1.83427      5.36923      0.68773
H       1.97964      4.47138     -0.83259
H       2.79696      6.03153     -0.63866
H       0.46249      7.55187      0.76594
H       1.42658      8.20260     -0.56509
H      -0.33955      8.14089     -0.69784
O      -3.39102      2.45036      0.31085
122
[(PY5)CrN-NCr(PY5)]2+
  Cr  -0.78851766136573      2.49272810109248     -2.90916298082009
  C   -0.46129264804162      0.53625302876042      1.58302769822207
  C   -1.13458217727364     -0.13507202802176      0.56558467216278
  C   -1.20861606009166      0.46941733387827     -0.67961153351407
  N   -0.64458813726484      1.66312784125681     -0.95765012059215
  C   0.02120763889889      2.32266570777749      0.02002994448586
  C   0.11242007100695      1.77522259377823      1.30349538793421
  H   -0.37201010668343      0.10565461198235      2.57548779248735
  H   -1.58091903803963     -1.10990144808283      0.72483784479052
  H   -1.73338533499524     -0.01043702211505     -1.49123238968379
  H   0.64101193412138      2.29353984579907      2.08987455796184
  C   0.51751146822629     -1.64439730819212     -5.12602303172020
  C   -0.69480521696774     -1.57032668522759     -4.44398933386938
  C   -1.05533445400965     -0.35511409611609     -3.88495034392047
  N   -0.28164979214661      0.74929650826554     -3.96274717400099
  C   0.85049657277939      0.71453473406757     -4.70419460576461
  C   1.27938419689046     -0.48613820454878     -5.27441226270686
  H   0.85556406347842     -2.57777057689142     -5.56451203800729
  H   -1.34752581372047     -2.43081053303455     -4.34936173266706
  H   -2.00623476280585     -0.23297097249678     -3.38240781250551
  H   2.19524497367315     -0.53278567145642     -5.84477720228103
  C   -0.17788357120699      4.55913490454341     -7.30289550827631
  C   -1.32113019323407      4.82628907407168     -6.55497990838194
  C   -1.46181402513965      4.19738228474147     -5.32887700924566
  N   -0.53981631409843      3.35619427979649     -4.81872155661045
  C   0.56609880030097      3.06697765312227     -5.54758776741854
  C   0.76216356079499      3.66421786576870     -6.79491091727481
  H   -0.01766165447886      5.02714262892804     -8.26867501951242
  H   -2.08662764858558      5.50675657140369     -6.90984591820869
  H   -2.34413327553722      4.35856360262993     -4.72921534213818
  H   1.64036937146893      3.44282543598982     -7.38263671336462
  C   -1.65742710278671      6.72061205757733     -0.58286239457840
  C   -2.49523746730122      6.29045497941110     -1.60771022752599
  C   -2.22681398036249      5.06831978560135     -2.20068246362811
  N   -1.18530695292146      4.28666058529694     -1.84609172410689
  C   -0.40186612086768      4.66393277013011     -0.81085713196870
  C   -0.61821769670454      5.88839663283796     -0.17213556945917
  H   -1.81067256955033      7.67831363938504     -0.09611924137230
  H   -3.33707715537890      6.88209071705726     -1.94875621173537
  H   -2.88090330314388      4.67970306986568     -2.96513371768521
  H   0.01454988722672      6.20653686041665      0.64356324817641
  C   3.96800316694325      3.42424331897987     -2.29762961912783
  C   3.50150240022507      2.87810731491789     -3.48604194302516
  C   2.13860609452652      2.62917642175693     -3.63997639498881
  N   1.26348564619820      2.90061205765817     -2.64007154539084
  C   1.71064925505866      3.42248958949606     -1.46999629155150
  C   3.06234468205303      3.70085958121525     -1.28061973101355
  H   5.02520976397189      3.63068501485431     -2.16389580651264
  H   4.20332550302831      2.65708490385432     -4.27548507148647
  H   3.42447255148648      4.12327702311509     -0.35648587236264
  C   1.58081981333977      2.05506408983061     -4.95834569273856
  C   2.72747626349306      1.82795785175565     -5.96226853076419
  H   2.34596414154782      1.42224551217556     -6.89972382834127
  H   3.24773813379279      2.76021238865224     -6.18434226008464
  H   3.46223676369278      1.12512816693440     -5.56753363198040
  C   0.68563441598769      3.67383615320729     -0.34024762344685
  C   1.39803632222320      4.24716680953104      0.89971951353451
  H   0.68737818550744      4.42371968508890      1.70764146092820
  H   2.16224233097097      3.56260445138674      1.26918705405662
  H   1.88491926561857      5.19529771620423      0.67005141513173
  N   -2.63029470430329      2.18978220629048     -3.01976853709242
  Cr  -5.51423892493879      2.41012859959765     -2.51895047505018
  C   -5.76141484089648      6.77360598685849     -4.76258683677524
  C   -5.17450637613470      5.68018359588187     -5.39489195789723
  C   -5.11877366523567      4.47900553394710     -4.70525226698091
  N   -5.61942105205279      4.30985423924398     -3.46358861492660
  C   -6.20176846580780      5.36243940049331     -2.84194321372405
  C   -6.27051234040828      6.60796764663491     -3.47646621927390
  H   -5.83463414395429      7.73630021375179     -5.25884881878466
  H   -4.78320659240092      5.74812222223025     -6.40349425645783
  H   -4.66465779282664      3.60984015501881     -5.15599703801856
  H   -6.73404584047502      7.45248550363287     -2.98823421072471
  C   -7.23825365687578      0.03851683687442     -6.41611234439470
  C   -5.98749022080534      0.64966721515421     -6.46387702690424
  C   -5.51221142819435      1.25056758126514     -5.30970827785598
  N   -6.20603271276338      1.28275589239319     -4.15115691738095
  C   -7.37704483036684      0.60936974113117     -4.06840618804429
  C   -7.92159478832947     -0.00007058554857     -5.20204536578338
  H   -7.66657153154301     -0.42832339795384     -7.29717923699036
  H   -5.39334585037200      0.65836016537566     -7.37073772631865
  H   -4.52925195709143      1.70336584731102     -5.28584452583336
  H   -8.86901906293557     -0.51543455475831     -5.15387871047892
  C   -6.24642585215695     -1.80225965926586     -0.12752570801392
  C   -5.04847236428401     -1.10808190697983      0.01796174198191
  C   -4.88130659530137      0.06368239036103     -0.70138541035034
  N   -5.82366834142636      0.57686608271548     -1.51806596120923
  C   -6.98385926113246     -0.10285365660947     -1.68774393896040
  C   -7.21051688609003     -1.29661059230392     -0.99653582641813
  H   -6.42987559389066     -2.72488635034664      0.41333918733435
  H   -4.26206355749689     -1.46384697953647      0.67368970088689
  H   -3.95753565524466      0.61756654003948     -0.63399845029626
  H   -8.13199523198516     -1.84379735240716     -1.12606336511291
  C   -4.32234002170176      4.95748634785149      1.50439242486642
  C   -3.57024998476342      3.85445006604849      1.11013555995819
  C   -3.93438675089331      3.19965705368948     -0.05436174287625
  N   -4.98859620765106      3.56312850730377     -0.81393496331221
  C   -5.68965521661731      4.66708676030871     -0.47271242229477
  C   -5.37477193247034      5.37365171821367      0.69289881736459
  H   -4.09432586198315      5.49645928962537      2.41830553053849
  H   -2.72427420665329      3.49963813028163      1.68786252551271
  H   -3.35050519137867      2.36719293445165     -0.41459027503639
  H   -5.94292239251632      6.24562962232470      0.98182809505685
  C   -10.18811089373462      3.34406948785082     -1.34357107277297
  C   -9.81706155887835      2.09853296435972     -1.83130799933431
  C   -8.48198636706735      1.85765954920088     -2.15402476451929
  N   -7.54083329883169      2.82145820652721     -2.01010061503355
  C   -7.89764443670193      4.04416339082359     -1.54666745615216
  C   -9.21710483453239      4.32702492308459     -1.19894173519514
  H   -11.22114650099514      3.54806951393855     -1.08088717136612
  H   -10.56987755748563      1.33452119410295     -1.95112519074622
  H   -9.50498356296757      5.29576218657986     -0.82208567656443
  C   -8.02947724299376      0.47767697756799     -2.67192011894723
  C   -9.23779697138864     -0.47411413314014     -2.76261895868112
  H   -8.93307826990520     -1.45447837591301     -3.13124557895852
  H   -9.70674520214506     -0.61098308697075     -1.78775493140490
  H   -9.99649275799175     -0.08217049702673     -3.44066913425273
  C   -6.80305991973345      5.13107005779266     -1.43515221146910
  C   -7.41682166721096      6.44455387403973     -0.91351184004193
  H   -6.65847988365482      7.22475512248796     -0.83400161777710
  H   -8.20108389568720      6.80559278737218     -1.57925016089512
  H   -7.85821789313687      6.30682194048195      0.07361571015159
  N   -3.80213640443644      2.19806571658441     -2.88037607247973
  122
[(PY5)FeN-NFe(PY5)]2+
  Fe  -0.79419185497752      2.55006956427936     -2.87068618376444
  C   -0.52354896018708      0.51400593447810      1.52380132915644
  C   -1.16309513309338     -0.14983104169061      0.48157247921003
  C   -1.22867804769003      0.47508122151149     -0.75469742127075
  N   -0.69223240701148      1.68578087718905     -1.01443478323777
  C   -0.04282457238070      2.32597664388672     -0.01137189159799
  C   0.03675842907168      1.76248840318759      1.26609759233192
  H   -0.44295935812272      0.06945223779995      2.51069902094055
  H   -1.58648915150577     -1.13920093267242      0.61040294262185
  H   -1.71620146804999     -0.02177185469201     -1.57679775838445
  H   0.55249995144414      2.27758606390196      2.06304823952550
  C   0.21263643029577     -1.57201617626840     -5.17029149970408
  C   -0.98814578567600     -1.44296460889259     -4.47706622465910
  C   -1.26677308784072     -0.22743597160831     -3.87345246664135
  N   -0.43720388233929      0.83903849168764     -3.91288377790776
  C   0.66979346896771      0.75487001501072     -4.68636811543440
  C   1.02961328031691     -0.45140854857760     -5.29410377741198
  H   0.49491770592274     -2.51074688296826     -5.63577200095811
  H   -1.69289596073905     -2.26356127374722     -4.40064491392618
  H   -2.20660070790165     -0.09395509547317     -3.35372808379761
  H   1.93578424029126     -0.52502555786229     -5.87709135844791
  C   -0.31757190010094      4.61682675931301     -7.22423434393619
  C   -1.44144080025352      4.88422987909211     -6.44967783652190
  C   -1.55849938506026      4.25251822935313     -5.22199653139910
  N   -0.64203917276996      3.39894088714521     -4.72304539997430
  C   0.43658947995242      3.10209339656523     -5.49143834275047
  C   0.61731696280108      3.70683354229443     -6.73789211436070
  H   -0.17063118517155      5.09199072444217     -8.18845179131217
  H   -2.20894780837399      5.57461103874269     -6.77992975251918
  H   -2.42775384979557      4.43757738499086     -4.61417554980613
  H   1.48289180548535      3.47586821361591     -7.34054867568131
  C   -1.63393688810904      6.74930169394855     -0.57771611858843
  C   -2.48410500820102      6.32389325777298     -1.59316984551804
  C   -2.23120381374778      5.10045669116996     -2.19015625734122
  N   -1.19880206444329      4.29592211441669     -1.85707535742873
  C   -0.41776986726332      4.66987715078410     -0.81867535593161
  C   -0.60751345040056      5.89865089741398     -0.17853115654925
  H   -1.76844964458469      7.71048154900571     -0.09257085112105
  H   -3.32267842698892      6.92219167579154     -1.93057444720161
  H   -2.90433723618152      4.74613378529087     -2.95262933079496
  H   0.03978924821541      6.20179610667105      0.63144007418473
  C   3.90273618532230      3.34860339130736     -2.32291049759799
  C   3.40692734202129      2.82000833996976     -3.50649151147807
  C   2.03604340315351      2.60801353941845     -3.64438954792364
  N   1.17244199936820      2.89508438328743     -2.64152803864503
  C   1.65238970557105      3.39946068209293     -1.47780368509163
  C   3.01200514950032      3.64270536928791     -1.29843240534534
  H   4.96612618721916      3.52712156406160     -2.19894074126132
  H   4.09050991686700      2.58270631319083     -4.30727898266775
  H   3.38878278485155      4.05154892286555     -0.37386796167267
  C   1.44238988640673      2.06259952426991     -4.94840171439539
  C   2.55658036976245      1.81138177968836     -5.98108917332895
  H   2.14287811612071      1.42959296685471     -6.91507693689748
  H   3.10187691388164      2.72943215343937     -6.20316214348914
  H   3.27771059920073      1.08109663631020     -5.61081974126007
  C   0.64484807634300      3.66571744305223     -0.34609363626472
  C   1.36848020757551      4.21399272881138      0.89725684858806
  H   0.66260037147049      4.40418002580305      1.70648032733137
  H   2.11613458019982      3.50919089736450      1.26268041376670
  H   1.87956192218561      5.15092766854882      0.67359736844484
  N   -2.62054384464035      2.28454187136490     -2.94640169019485
  Fe  -5.53879751248773      2.44188638143377     -2.46942348107668
  C   -5.69351892796944      6.70121037351018     -4.78303208692652
  C   -5.14013463455434      5.58521145281241     -5.40326241311799
  C   -5.10416225162292      4.39136462591391     -4.69855603209745
  N   -5.58885369463669      4.24148313163110     -3.44805651545627
  C   -6.14870856130829      5.31878793866180     -2.84536471652348
  C   -6.19732532818091      6.55764591436598     -3.49279653252514
  H   -5.74980989942517      7.65890343033750     -5.29091580072677
  H   -4.76098771179487      5.62541270187260     -6.41779817245048
  H   -4.68565417385861      3.51301881952615     -5.16070338514528
  H   -6.64472240081224      7.41347100764170     -3.00911718619461
  C   -6.93700920868875     -0.04659239151806     -6.36109413045342
  C   -5.69395020294925      0.58098449029863     -6.35297077306800
  C   -5.30348985422169      1.24171582385251     -5.19944730741056
  N   -6.06207419541372      1.31766246413042     -4.08334522768646
  C   -7.21290541558568      0.60627613249564     -4.04680221008554
  C   -7.68409236291869     -0.05274462803986     -5.18588615600250
  H   -7.30589009202382     -0.55149052332423     -7.24805198603969
  H   -5.04150574139756      0.56403042599896     -7.21884932269664
  H   -4.33030095981368      1.71269658321196     -5.15744073478595
  H   -8.62331222753279     -0.58505942552469     -5.16519167251790
  C   -6.10718924114797     -1.74396746202732     -0.10182546282296
  C   -4.92538914933153     -1.02359700406248      0.03792648990188
  C   -4.78598991881934      0.15498845894571     -0.67726098318907
  N   -5.73261103074960      0.65614705849354     -1.49604836272726
  C   -6.86928122484117     -0.06431513577480     -1.67140623894783
  C   -7.07579670489002     -1.25891275348829     -0.97658083552420
  H   -6.27286414184756     -2.66755568642172      0.44297987461893
  H   -4.12920173625688     -1.35794347969805      0.69280630693589
  H   -3.87242924401125      0.71847979984907     -0.59201813512468
  H   -7.98682199277204     -1.82235793844087     -1.11167794266149
  C   -4.30191342572669      4.96267185256414      1.49508805700637
  C   -3.54227193133452      3.86801983373053      1.09620401257075
  C   -3.91141952154843      3.20084917864918     -0.05952535884567
  N   -4.97314179614234      3.53991240559330     -0.82169872135023
  C   -5.66750559132701      4.64864293372738     -0.47917033620705
  C   -5.35955599823736      5.36178743336497      0.68350367627289
  H   -4.07491064442592      5.50721750508998      2.40581021609151
  H   -2.68502602204077      3.52333773046761      1.66302308945747
  H   -3.31028884374424      2.37264885407222     -0.39461987636426
  H   -5.93726407208598      6.22987407622306      0.96515139712658
  C   -10.13730651313286      3.30841937657860     -1.41970247666842
  C   -9.74130991457896      2.06721738151000     -1.89752299280456
  C   -8.39696422014535      1.83803531500089     -2.18590667012029
  N   -7.46409778990042      2.80615222627085     -2.02279839833770
  C   -7.84730585379827      4.02562086192151     -1.57040144051740
  C   -9.17614225477317      4.29718510757366     -1.25363137784723
  H   -11.17808860581635      3.50409046871536     -1.18240385669348
  H   -10.48066620357225      1.29329136157418     -2.03729398580173
  H   -9.47563793344056      5.26588205217860     -0.88530299057072
  C   -7.91114314748308      0.47094062603976     -2.67906321333161
  C   -9.09313670026654     -0.50902670513608     -2.79219221673822
  H   -8.75751069125019     -1.48795596439213     -3.13694140006011
  H   -9.58843690835479     -0.64253731859201     -1.82972100541571
  H   -9.83905892378150     -0.14262556061887     -3.49868850739903
  C   -6.76663079583569      5.11349871444336     -1.44718762512556
  C   -7.38732858603939      6.42984803011377     -0.94497863239840
  H   -6.63044269205506      7.21053823372633     -0.85684920970890
  H   -8.15997810163793      6.78699925357371     -1.62648010504414
  H   -7.84594583239738      6.29872018117204      0.03538089323978
  N   -3.74050073944660      2.24306128091180     -2.83433872459463
122
[(PY5)MnN-NMn(PY5)]2+
  Mn  -0.83063363905713      2.54437961060236     -2.88656486933327
  C   -0.52254893678648      0.51192704949432      1.53214629503101
  C   -1.16647553104919     -0.14971360396981      0.49035314718673
  C   -1.22500314785956      0.47241106131640     -0.74739990236694
  N   -0.67728794641207      1.67894864402895     -1.00381486389166
  C   -0.02564875481161      2.31814721296495     -0.00286624600698
  C   0.04835277855008      1.75620200861732      1.27565672897640
  H   -0.44694367334402      0.06801405901941      2.51983222050260
  H   -1.59900302295954     -1.13475197159055      0.62221221689799
  H   -1.71910218759322     -0.01405053201306     -1.57276531659813
  H   0.56596499973148      2.26736862607064      2.07404939960358
  C   0.24409625769107     -1.56939119389027     -5.21903414388569
  C   -0.95555306146261     -1.45465626286116     -4.52106772223828
  C   -1.24629525721526     -0.24427573886393     -3.91341292216976
  N   -0.42616885643944      0.82970440647381     -3.95838996742612
  C   0.68572965859361      0.75832760133447     -4.72628777604080
  C   1.05390508347191     -0.44294990599275     -5.33887857395568
  H   0.53317204756617     -2.50380403562622     -5.68885220635868
  H   -1.65074039324113     -2.28326777847261     -4.44448371105119
  H   -2.18362077791299     -0.10946367784296     -3.38973209287202
  H   1.96083422186814     -0.50961308652850     -5.92139575207912
  C   -0.27545818374471      4.64974679439708     -7.24033735779245
  C   -1.39585446605890      4.92894770920025     -6.46408925807301
  C   -1.52330091540968      4.29130149001755     -5.24089254724716
  N   -0.61682681762856      3.42070130590207     -4.75167754129639
  C   0.46165898390569      3.11790464446035     -5.51642824421767
  C   0.64991494549489      3.72696769347171     -6.75975126856159
  H   -0.12243655699587      5.12857309792244     -8.20185872170961
  H   -2.15289636278689      5.63237068256180     -6.79105908235644
  H   -2.38916508152366      4.47752878884713     -4.62751341464057
  H   1.51310651553504      3.49177640132752     -7.36401070216676
  C   -1.60903827551296      6.75048301913001     -0.54700402541568
  C   -2.46612999520217      6.33489446902754     -1.56178729685819
  C   -2.22288532204675      5.11346291251140     -2.16586128588753
  N   -1.19245204689895      4.30479825365826     -1.83504572894081
  C   -0.40096766300640      4.66832609011405     -0.80116911695332
  C   -0.58329491858109      5.89524202273034     -0.15497291273987
  H   -1.73760075919993      7.70993794780933     -0.05676533459786
  H   -3.30243572010778      6.94074334220784     -1.89137902279158
  H   -2.89676260514850      4.75246417659522     -2.92546850703470
  H   0.06825873251228      6.19452841264617      0.65309852004572
  C   3.91897553689268      3.33029430637598     -2.32622187821894
  C   3.42297972234792      2.80887491643137     -3.51335042026850
  C   2.05134727309238      2.60618641617724     -3.65627081763991
  N   1.19231211854296      2.89404594613917     -2.64756487412895
  C   1.67007092828779      3.39137273468633     -1.47873110636655
  C   3.03071963026770      3.62719192633921     -1.29981120975004
  H   4.98343466861277      3.50212638335819     -2.20099080424896
  H   4.10806499511749      2.57167758883562     -4.31273041740227
  H   3.41115550746887      4.03152568511162     -0.37482637277505
  C   1.46020042549776      2.07126736901894     -4.97009700365534
  C   2.58197616819279      1.82721197249593     -5.99701448208738
  H   2.17291926942122      1.45247988272930     -6.93560302773107
  H   3.12822310176060      2.74685035446766     -6.20984416418826
  H   3.29975093314924      1.09309780310421     -5.62873081332964
  C   0.66470297987470      3.65742145412945     -0.34140895160460
  C   1.39674444997552      4.19974554072242      0.90009436991041
  H   0.69438551747898      4.39028591538447      1.71214663842692
  H   2.14166483599759      3.48981302764786      1.26117398640191
  H   1.91048723516448      5.13549814171685      0.67738564255947
  N   -2.60154150362726      2.28737959641857     -2.95230243360091
  Mn  -5.50398842963203      2.42539256271145     -2.47459896216765
  C   -5.68889201116548      6.71319004662902     -4.78258708229502
  C   -5.13453228398159      5.59660928014504     -5.40227642630265
  C   -5.10808037768403      4.40092432716855     -4.70076905750989
  N   -5.60298718959863      4.25502113336856     -3.45358985183396
  C   -6.16359653957817      5.33075105158404     -2.85100216028689
  C   -6.20356462456018      6.57116361165204     -3.49614275535097
  H   -5.73787434837756      7.67204265514770     -5.28918665124599
  H   -4.74708423252922      5.63918763822039     -6.41361632457306
  H   -4.68561750971341      3.51888439365869     -5.15381498297115
  H   -6.65104117123404      7.42879903918129     -3.01555371266563
  C   -6.96674635593304     -0.09404860311683     -6.35118636713636
  C   -5.72612637929848      0.53867125067155     -6.35711867671751
  C   -5.32535187223375      1.20385628814809     -5.20993852631560
  N   -6.07547266115604      1.27439787366215     -4.08737994791649
  C   -7.22936807386765      0.56860718576500     -4.03834680604585
  C   -7.70716852448508     -0.09594361718131     -5.17152170464942
  H   -7.34115684220129     -0.60384146573713     -7.23298295310592
  H   -5.08281521204425      0.52163935822975     -7.22971666557700
  H   -4.35478410471930      1.67990620950304     -5.16627995228163
  H   -8.64605512616316     -0.62843404654073     -5.14433651833611
  C   -6.14796563941807     -1.75322583509155     -0.06307748276690
  C   -4.96793909177578     -1.03127805531899      0.08741560969774
  C   -4.81845769232997      0.14154042119652     -0.63460702683819
  N   -5.75725037120474      0.63175266983569     -1.46983573586318
  C   -6.89453523392767     -0.08467913969806     -1.65073154181773
  C   -7.10851105950613     -1.27496054594502     -0.95056471633629
  H   -6.31961260806088     -2.67314806008297      0.48617147690136
  H   -4.18075848493901     -1.36146808552877      0.75528396672211
  H   -3.90734663829698      0.71028040703496     -0.54985989101578
  H   -8.01799621874416     -1.83979475964568     -1.08904901363449
  C   -4.33152993268081      4.99497752650895      1.50119929472059
  C   -3.56431131641063      3.90087134455281      1.11305733356276
  C   -3.92124340785281      3.22727057369852     -0.04238766480520
  N   -4.97895330746503      3.56500921814540     -0.81122957777328
  C   -5.68502340632208      4.66913610895330     -0.47888412606449
  C   -5.38668778907839      5.38790229734087      0.68301477746127
  H   -4.11242483299857      5.54394998320218      2.41125771116550
  H   -2.71101416718158      3.56316690978070      1.69006205872777
  H   -3.31978310140961      2.40078636976555     -0.38293922190065
  H   -5.96929767326494      6.25416141413238      0.96039705943309
  C   -10.15541763297148      3.30816399025439     -1.44085982857140
  C   -9.75867568335986      2.06332644505691     -1.90951700430516
  C   -8.41289050175095      1.82915984181322     -2.18635911244551
  N   -7.48431095620947      2.80343257030983     -2.02195667575815
  C   -7.86559663774400      4.02790039196646     -1.57847878875187
  C   -9.19648582305310      4.29908273133759     -1.27137450639274
  H   -11.19793209759507      3.50528861172795     -1.21194743785504
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[(PY5)OsN-NOs(PY5)]2+
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[(PY5)RuN-NRu(PY5)]2+
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[(PY5)WN-NW(PY5)]2+
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