86
Compound 1-VI
C         -4.08588       -1.00995        0.08579
C         -2.76711       -0.61343       -0.21590
C         -4.99630       -0.00377        0.43019
O         -1.82249       -1.50342       -0.51513
C         -2.42490        0.75121       -0.20879
C         -4.65714        1.35039        0.51495
H         -6.01589       -0.29869        0.66580
Mo         0.02156       -1.81024       -0.08809
N         -1.09975        1.13343       -0.55729
C         -3.34768        1.71145        0.19442
Cl        -0.00290       -4.13702       -0.58440
O          1.83704       -1.47227       -0.61331
N          0.07021       -1.72503        1.53936
C         -0.00360        0.37595       -0.32567
C         -0.71282        2.38268       -1.05424
H         -3.03101        2.74926        0.28511
C          2.77402       -0.58758       -0.26888
N          1.08536        1.14486       -0.55004
C         -1.43969        3.44790       -1.59258
C          0.69044        2.39012       -1.04705
C          2.41322        0.77039       -0.20615
C          4.09517       -0.97864        0.02723
C         -0.71565        4.52122       -2.09697
H         -2.52730        3.43662       -1.64864
C          1.41537        3.46243       -1.57268
C          3.31753        1.72770        0.24211
C          4.98726        0.02593        0.42234
C          0.68838        4.52912       -2.08638
H         -1.25456        5.36712       -2.52933
H          2.50402        3.46015       -1.61031
C          4.62896        1.37084        0.56008
H          2.98408        2.75685        0.36949
H          6.00862       -0.26441        0.65608
H          1.22440        5.38140       -2.50972
C         -5.64573        2.42943        0.96366
C         -5.14884        3.04170        2.28114
C         -5.72851        3.52575       -0.10729
C         -7.04781        1.86343        1.18722
H         -5.07940        2.27627        3.07030
H         -4.15486        3.50105        2.16621
H         -5.84293        3.82524        2.62591
H         -6.06968        3.11362       -1.07031
H         -6.44207        4.30671        0.20091
H         -4.75523        4.01323       -0.27175
H         -7.72770        2.67401        1.49169
H         -7.45798        1.41032        0.27115
H         -7.06331        1.10263        1.98285
C         -4.49381       -2.48744        0.05201
C         -4.18878       -3.09043       -1.32753
C         -3.73333       -3.25710        1.14309
C         -5.99120       -2.66283        0.31390
H         -4.72740       -2.54706       -2.12037
H         -3.11547       -3.06503       -1.55845
H         -4.51753       -4.14168       -1.35592
H         -3.94552       -2.83643        2.13865
H         -4.05016       -4.31258        1.14701
H         -2.64724       -3.23556        0.98441
H         -6.24301       -3.73293        0.25849
H         -6.28423       -2.30663        1.31340
H         -6.60565       -2.13695       -0.43341
C          5.59902        2.44291        1.06238
C          5.69011        3.57434        0.02928
C          5.07325        3.00688        2.39019
C          7.00205        1.88233        1.29320
H          6.05518        3.19740       -0.93937
H          4.71428        4.05539       -0.13905
H          6.38812        4.35289        0.37677
H          4.99485        2.21465        3.15159
H          5.75549        3.78258        2.77409
H          4.07850        3.46385        2.27289
H          7.66779        2.68781        1.63964
H          7.00953        1.09373        2.06149
H          7.43473        1.46614        0.37004
C          4.52653       -2.44697       -0.06365
C          3.76921       -3.27388        0.98696
C          4.24267       -2.99553       -1.46996
C          6.02413       -2.61032        0.20500
H          3.95661       -2.88574        2.00052
H          2.68535       -3.27360        0.81298
H          4.11155       -4.32093        0.95676
H          4.78588       -2.41593       -2.23343
H          4.58010       -4.04223       -1.53746
H          3.17192       -2.96832       -1.71244
H          6.29330       -3.67295        0.10531
H          6.63720       -2.04281       -0.51236
H          6.30212       -2.29398        1.22208
86
Compound 1-V
C         -4.15216       -1.00334        0.08909
C         -2.79468       -0.67360       -0.17992
C         -5.04376        0.02413        0.41221
O         -1.91804       -1.61250       -0.45298
C         -2.43476        0.69846       -0.15286
C         -4.67315        1.37076        0.50797
H         -6.07787       -0.24280        0.61862
Mo         0.03639       -1.78247        0.10034
N         -1.10379        1.08713       -0.48038
C         -3.34457        1.68399        0.22452
Cl         0.04712       -4.09317       -0.75930
O          1.93378       -1.54597       -0.62354
N          0.11417       -1.90368        1.73985
C         -0.00385        0.36065       -0.17190
C         -0.72524        2.29341       -1.07379
H         -2.99646        2.71294        0.31652
C          2.80035       -0.62152       -0.27358
N          1.08003        1.11175       -0.47552
C         -1.45531        3.31551       -1.68691
C          0.68010        2.30979       -1.06592
C          2.41770        0.73886       -0.16205
C          4.15666       -0.94879       -0.00071
C         -0.73640        4.35453       -2.26679
H         -2.54370        3.29527       -1.73450
C          1.39936        3.34924       -1.66085
C          3.30385        1.71748        0.28137
C          5.02454        0.07161        0.40187
C          0.66814        4.37260       -2.25245
H         -1.27897        5.16585       -2.75736
H          2.48898        3.35154       -1.68389
C          4.63236        1.40532        0.56951
H          2.93692        2.73497        0.42225
H          6.05818       -0.19236        0.61454
H          1.19990        5.19832       -2.73067
C         -5.64318        2.48128        0.92040
C         -5.16794        3.09992        2.24272
C         -5.67170        3.56753       -0.16402
C         -7.06536        1.95511        1.11367
H         -5.14216        2.34475        3.04442
H         -4.15782        3.52806        2.14959
H         -5.84737        3.90883        2.55797
H         -6.00007        3.15291       -1.13057
H         -6.37033        4.37281        0.11580
H         -4.68109        4.02506       -0.31088
H         -7.73203        2.78484        1.39592
H         -7.46488        1.50558        0.19106
H         -7.12001        1.19993        1.91302
C         -4.61117       -2.46623        0.03188
C         -4.34478       -3.04297       -1.36711
C         -3.85460       -3.29138        1.08474
C         -6.10832       -2.60596        0.31609
H         -4.89200       -2.47375       -2.13616
H         -3.27343       -3.01560       -1.60537
H         -4.68696       -4.08992       -1.41656
H         -4.02896       -2.89040        2.09631
H         -4.20796       -4.33578        1.07154
H         -2.77415       -3.29159        0.89017
H         -6.39137       -3.66814        0.25120
H         -6.37598       -2.25435        1.32480
H         -6.72294       -2.05466       -0.41290
C          5.57900        2.50081        1.06742
C          5.62538        3.64343        0.04346
C          5.06134        3.04292        2.40745
C          7.00081        1.97834        1.27322
H          5.98859        3.28463       -0.93293
H          4.63312        4.09531       -0.10958
H          6.30405        4.44120        0.38683
H          5.01824        2.24434        3.16518
H          5.72579        3.83682        2.78631
H          4.05129        3.46999        2.30945
H          7.64974        2.79771        1.61976
H          7.04070        1.18122        2.03175
H          7.43211        1.58372        0.33992
C          4.63965       -2.39854       -0.13562
C          3.87377       -3.29874        0.84687
C          4.41082       -2.89136       -1.57252
C          6.13226       -2.53357        0.17357
H          4.00236       -2.94713        1.88338
H          2.80073       -3.32271        0.61597
H          4.25988       -4.33014        0.79170
H          4.97090       -2.27316       -2.29294
H          4.76165       -3.93138       -1.67725
H          3.34469       -2.85592       -1.83281
H          6.43400       -3.58517        0.04861
H          6.75415       -1.92819       -0.50456
H          6.37125       -2.24261        1.20850
87
Compound 2-V
C         -4.12220       -1.02911        0.13753
C         -2.78122       -0.66001       -0.12913
C         -5.04148       -0.01399        0.41841
O         -1.87213       -1.59242       -0.36858
C         -2.44185        0.71066       -0.13776
C         -4..70175        1.34235        0.47694
H         -6.07094       -0.29891        0.62158
Mo         0.05465       -1.75533        0.01793
N         -1.11285        1.10428       -0.46058
C         -3.37839        1.68477        0.20230
Cl         0.02617       -3.95213       -0.97411
O          1.91555       -1.52771       -0.63665
N          0.19220       -1.95688        1.68877
C         -0.00795        0.37402       -0.18060
C         -0.73433        2.32364       -1.02733
H         -3.05903        2.72360        0.27517
C          2.79689       -0.59816       -0.28477
N          1.07486        1.13050       -0.46418
C         -1.46655        3.35609       -1.62266
C          0.67049        2.34165       -1.02221
C          2.41231        0.75474       -0.16125
C          4.14488       -0.94252       -0.01900
C         -0.74818        4.40561       -2.17972
H         -2.55392        3.33479       -1.67923
C          1.39034        3.39314       -1.59666
C          3.30013        1.72671        0.29233
C          5.01568        0.07244        0.39263
C          0.65727        4.42608       -2.16459
H         -1.29131        5.22420       -2.65707
H          2.47955        3.39558       -1.62507
C          4.62630        1.40433        0.57601
H          2.93610        2.74236        0.44867
H          6.04824       -0.19647        0.60237
H          1.18686        5.26142       -2.62791
C         -5.70798        2.43932        0.83385
C         -5.25155        3.14404        2.11884
C         -5.77270        3.46004       -0.31101
C         -7.11112        1.87670        1.06014
H         -5.19742        2.43457        2.95988
H         -4.25888        3.60506        2.00003
H         -5.96071        3.94244        2.39139
H         -6.09109        2.98016       -1.25020
H         -6.49537        4.25745       -0.07379
H         -4.79684        3.93792       -0.48853
H         -7.80236        2.69768        1.30568
H         -7.50041        1.37130        0.16255
H         -7.13752        1.15978        1.89538
C         -4.53657       -2.50630        0.13772
C         -4.21225       -3.15141       -1.21878
C         -3.79475       -3.24761        1.26124
C         -6.03823       -2.67182        0.38188
H         -4.72671       -2.62215       -2.03712
H         -3.13322       -3.14397       -1.42011
H         -4.55777       -4.19802       -1.22640
H         -4.03861       -2.81234        2.24361
H         -4.09786       -4.30726        1.27752
H         -2.70584       -3.20757        1.12523
H         -6.29055       -3.74321        0.36149
H         -6.34803       -2.27893        1.36260
H         -6.64095       -2.17403       -0.39387
C          5.57459        2.49020        1.09039
C          5.62232        3.64695        0.08258
C          5.05389        3.01181        2.43745
C          6.99484        1.96190        1.29019
H          5.98506        3.30198       -0.89882
H          4.63139        4.10401       -0.06319
H          6.30298        4.43705        0.43873
H          5.00719        2.20172        3.18259
H          5.72059        3.79719        2.82919
H          4.04582        3.44450        2.34401
H          7.64395        2.77576        1.64865
H          7.03271        1.15469        2.03806
H          7.42649        1.58010        0.35182
C          4.62123       -2.39424       -0.15466
C          3.87441       -3.28061        0.85459
C          4.36737       -2.90019       -1.58262
C          6.11942       -2.52747        0.12771
H          4.03736       -2.92456        1.88451
H          2.79430       -3.29810        0.65950
H          4.24775       -4.31589        0.79310
H          4.90416       -2.28027       -2.31876
H          4.73203       -3.93529       -1.68451
H          3.29714       -2.88575       -1.82683
H          6.41766       -3.57957        0.00100
H          6.72747       -1.92464       -0.56485
H          6.37773       -2.23332        1.15684
H          0.24616       -2.12167        2.69583
88
Compound 3-IV
C         -4.12412       -1.01343        0.07308
C         -2.78001       -0.63177       -0.15618
C         -5.05201       -0.01062        0.37056
O         -1.86866       -1.56147       -0.41091
C         -2.44088        0.73842       -0.10306
C         -4.71809        1.34389        0.47863
H         -6.08457       -0.30453        0.54258
Mo         0.05301       -1.71660       -0.04722
N         -1.10949        1.14775       -0.38909
C         -3.38902        1.69742        0.24778
Cl        -0.00917       -4.11965       -0.49359
O          1.91119       -1.49877       -0.69184
N          0.21675       -1.98244        1.80637
C         -0.00454        0.40817       -0.10950
C         -0.73306        2.36506       -0.96105
H         -3.07369        2.73423        0.35958
C          2.79674       -0.57369       -0.32666
N          1.07652        1.16815       -0.41054
C         -1.46554        3.40047       -1.54951
C          0.67226        2.37879       -0.96794
C          2.41682        0.77540       -0.14974
C          4.14709       -0.92980       -0.08927
C         -0.74847        4.44829       -2.11419
H         -2.55365        3.38485       -1.59406
C          1.39012        3.42793       -1.54733
C          3.31849        1.73106        0.31108
C          5.02899        0.07038        0.33607
C          0.65628        4.46416       -2.11088
H         -1.29347        5.26891       -2.58599
H          2.47931        3.42719       -1.58142
C          4.64906        1.39856        0.55965
H          2.96000        2.74367        0.49841
H          6.06357       -0.20814        0.52159
H          1.18530        5.29802       -2.57763
C         -5.73928        2.42807        0.83200
C         -5.30910        3.12954        2.12754
C         -5.79730        3.45484       -0.30812
C         -7.14009        1.85067        1.03430
H         -5.25942        2.41565        2.96510
H         -4.32043        3.60309        2.02658
H         -6.03121        3.91819        2.39426
H         -6.09761        2.97698       -1.25428
H         -6.53069        4.24440       -0.07742
H         -4.82296        3.94175       -0.46897
H         -7.84134        2.66258        1.28163
H         -7.51474        1.35361        0.12595
H         -7.16991        1.12277        1.85995
C         -4.53725       -2.49010        0.00767
C         -4.21594       -3.06922       -1.37886
C         -3.79280       -3.28874        1.08977
C         -6.03832       -2.66667        0.24808
H         -4.74154       -2.50973       -2.16943
H         -3.13823       -3.03949       -1.58484
H         -4.54815       -4.11884       -1.43203
H         -3.99330       -2.87484        2.09110
H         -4.13663       -4.33606        1.08411
H         -2.70800       -3.28869        0.92046
H         -6.29031       -3.73614        0.17996
H         -6.34471       -2.31824        1.24665
H         -6.64423       -2.13509       -0.50224
C          5.61145        2.46984        1.07826
C          5.64838        3.64370        0.08979
C          5.11626        2.97109        2.44257
C          7.03188        1.93092        1.24533
H          5.99345        3.31407       -0.90320
H          4.65720        4.10726       -0.03192
H          6.33841        4.42464        0.44818
H          5.07708        2.14870        3.17454
H          5.79425        3.74571        2.83635
H          4.10961        3.41158        2.37383
H          7.69088        2.73448        1.60899
H          7.07706        1.10919        1.97683
H          7.44672        1.56511        0.29313
C          4.61829       -2.37849       -0.27229
C          3.87001       -3.29880        0.70546
C          4.36321       -2.83516       -1.71644
C          6.11618       -2.52529        0.00581
H          4.00675       -2.96111        1.74541
H          2.79452       -3.33722        0.48866
H          4.26694       -4.32446        0.63052
H          4.90976       -2.19853       -2.43078
H          4.71494       -3.87104       -1.85096
H          3.29395       -2.79933       -1.96311
H          6.41096       -3.57374       -0.15454
H          6.72714       -1.90294       -0.66653
H          6.37450       -2.26496        1.04408
H          0.25294       -2.91752        2.21467
H          0.26215       -1.24624        2.51086
90
Compound 4-IV
C          4.06371       -0.90454       -0.35619
C          2.76540       -0.51469        0.02301
C          4.96748        0.11471       -0.67395
O          1.83116       -1.42809        0.28659
C          2.40803        0.84529        0.11177
C          4.62572        1.47089       -0.65514
H          5.97660       -0.16523       -0.96491
Mo        -0.00002       -1.67281        0.39190
N          1.09823        1.20088        0.50821
C          3.32989        1.81839       -0.26573
Cl         0.00004       -4.13055        0.48249
O         -1.83122       -1.42806        0.28679
N         -0.00020       -1.97732       -1.78933
C          0.00000        0.39384        0.34520
C          0.70183        2.45845        0.98523
H          3.02397        2.86232       -0.28260
C         -2.76543       -0.51465        0.02313
N         -1.09821        1.20089        0.50820
C          1.42202        3.52824        1.51380
C         -0.70180        2.45847        0.98522
C         -2.40801        0.84532        0.11176
C         -4.06376       -0.90449       -0.35603
C          0.69889        4.60870        2.01914
H          2.50925        3.52021        1.57257
C         -1.42198        3.52826        1.51376
C         -3.32983        1.81843       -0.26584
C         -4.96748        0.11477       -0.67392
C         -0.69886        4.60871        2.01912
H          1.24122        5.45665        2.44328
H         -2.50922        3.52024        1.57249
C         -4.62566        1.47094       -0.65524
H         -3.02386        2.86235       -0.28279
H         -5.97661       -0.16514       -0.96487
H         -1.24118        5.45667        2.44325
C          5.60726        2.57686       -1.04973
C          5.03669        3.35401       -2.24450
C          5.79415        3.53095        0.13851
C          6.97430        2.01757       -1.44260
H          4.89044        2.69173       -3.11257
H          4.06837        3.81987       -2.00580
H          5.72942        4.15765       -2.54178
H          6.19708        2.99718        1.01383
H          6.49984        4.33502       -0.12524
H          4.84594        4.00413        0.43685
H          7.64532        2.84623       -1.71631
H          7.44683        1.46731       -0.61423
H          6.90894        1.34266       -2.31008
C          4.45652       -2.38540       -0.41354
C          4.28902       -3.01838        0.97653
C          3.58021       -3.13263       -1.43252
C          5.91646       -2.55750       -0.83757
H          4.92234       -2.50782        1.71919
H          3.24697       -2.97729        1.32191
H          4.59221       -4.07718        0.94361
H          3.60505       -2.63781       -2.41651
H          3.96039       -4.15855       -1.56253
H          2.53636       -3.20982       -1.10184
H          6.16358       -3.62991       -0.84745
H          6.10325       -2.16444       -1.84900
H          6.61159       -2.06328       -0.14166
C         -5.60714        2.57692       -1.04997
C         -5.79409        3.53106        0.13822
C         -5.03645        3.35401       -2.24473
C         -6.97415        2.01764       -1.44293
H         -6.19710        2.99734        1.01353
H         -4.84589        4.00422        0.43661
H         -6.49974        4.33514       -0.12561
H         -4.89012        2.69169       -3.11275
H         -5.72916        4.15763       -2.54210
H         -4.06815        3.81989       -2.00596
H         -7.64514        2.84630       -1.71673
H         -6.90874        1.34269       -2.31038
H         -7.44677        1.46743       -0.61457
C         -4.45664       -2.38533       -0.41323
C         -3.58037       -3.13272       -1.43212
C         -4.28918       -3.01816        0.97692
C         -5.91660       -2.55741       -0.83723
H         -3.60519       -2.63800       -2.41616
H         -2.53653       -3.20992       -1.10144
H         -3.96060       -4.15863       -1.56202
H         -4.92248       -2.50750        1.71951
H         -4.59239       -4.07696        0.94412
H         -3.24713       -2.97705        1.32231
H         -6.16377       -3.62981       -0.84698
H         -6.61169       -2.06307       -0.14138
H         -6.10337       -2.16445       -1.84870
H         -0.00028       -2.97902       -2.00400
H         -0.81819       -1.57197       -2.25061
H          0.81778       -1.57208       -2.25072
Cl         0.00010       -1.49655        2.83040
89
Compound 5-IV
C         -4.06743       -0.98548        0.18316
C         -2.77034       -0.58020       -0.18427
C         -4.96695        0.02435        0.53753
O         -1.83304       -1.48533       -0.49084
C         -2.40720        0.78066       -0.21690
C         -4.62246        1.38023        0.56825
H         -5.97611       -0.26299        0.82038
Mo        -0.00004       -1.73522       -0.56059
N         -1.09742        1.15041       -0.59994
C         -3.32612        1.74109        0.19494
Cl        -0.00036       -4.15154       -0.89743
O          1.83299       -1.48545       -0.49061
N         -0.00038       -2.08405        1.52431
C          0.00002        0.34640       -0.45299
C         -0.70121        2.42284       -1.04083
H         -3.01732        2.78243        0.25388
C          2.77034       -0.58033       -0.18417
N          1.09749        1.15036       -0.59992
C         -1.42340        3.50570       -1.54036
C          0.70135        2.42280       -1.04083
C          2.40726        0.78055       -0.21689
C          4.06745       -0.98562        0.18323
C         -0.69938        4.59768       -2.01481
H         -2.51068        3.49966       -1.59909
C          1.42358        3.50563       -1.54037
C          3.32622        1.74097        0.19488
C          4.96701        0.02421        0.53749
C          0.69960        4.59765       -2.01481
H         -1.24056        5.45734       -2.41598
H          2.51085        3.49956       -1.59911
C          4.62257        1.38010        0.56815
H          3.01747        2.78232        0.25381
H          5.97617       -0.26314        0.82032
H          1.24081        5.45728       -2.41599
C         -5.59890        2.47047        1.01338
C         -5.05519        3.13245        2.28771
C         -5.72300        3.52415       -0.09609
C         -6.98941        1.90951        1.30901
H         -4.95427        2.39784        3.10226
H         -4.06906        3.59202        2.11943
H         -5.74131        3.92529        2.62625
H         -6.09217        3.07334       -1.03090
H         -6.43265        4.31042        0.20666
H         -4.75957        4.01187       -0.30976
H         -7.65935        2.72999        1.60830
H         -7.43177        1.42291        0.42582
H         -6.97294        1.17886        2.13232
C         -4.46398       -2.46602        0.19885
C         -4.29036       -3.06732       -1.20418
C         -3.59801       -3.23451        1.21034
C         -5.92737       -2.64475        0.60824
H         -4.91378       -2.53404       -1.93901
H         -3.24632       -3.03149       -1.54409
H         -4.60443       -4.12316       -1.19671
H         -3.64890       -2.77115        2.20830
H         -3.96660       -4.26868        1.29977
H         -2.54618       -3.28880        0.90115
H         -6.17568       -3.71661        0.58986
H         -6.12058       -2.27696        1.62770
H         -6.61595       -2.13219       -0.08071
C          5.59907        2.47033        1.01314
C          5.72314        3.52391       -0.09642
C          5.05547        3.13246        2.28743
C          6.98957        1.90933        1.30874
H          6.09208        3.07300       -1.03128
H          4.75973        4.01176       -0.30993
H          6.43295        4.31011        0.20615
H          4.95455        2.39795        3.10207
H          5.74164        3.92531        2.62585
H          4.06935        3.59206        2.11915
H          7.65957        2.72979        1.60792
H          6.97310        1.17875        2.13212
H          7.43186        1.42262        0.42557
C          4.46396       -2.46616        0.19911
C          3.59836       -3.23430        1.21117
C          4.28983       -3.06787       -1.20369
C          5.92750       -2.64484        0.60799
H          3.64994       -2.77081        2.20904
H          2.54633       -3.28832        0.90262
H          3.96671       -4.26857        1.30053
H          4.91294       -2.53475       -1.93890
H          4.60399       -4.12368       -1.19603
H          3.24567       -3.03222       -1.54322
H          6.17578       -3.71671        0.58975
H          6.61582       -2.13243       -0.08133
H          6.12111       -2.27685        1.62730
H         -0.00066       -3.08717        1.74118
H          0.81755       -1.67681        1.98873
H         -0.81822       -1.67644        1.98854
89
Compound 6-IV
C          4.16683       -0.88427       -0.22751
C          2.81175       -0.57198        0.07044
C          5.04068        0.15579       -0.55555
O          1.96440       -1.53691        0.33940
C          2.42732        0.79349        0.05955
C          4.65094        1.49865       -0.62748
H          6.07401       -0.09608       -0.78317
Mo         0.00005       -1.69462        0.08459
N          1.09401        1.16858        0.38925
C          3.32302        1.79163       -0.32128
Cl         0.00007       -4.18009        0.12805
O         -1.96434       -1.53702        0.33899
N          0.00034       -1.84518       -1.83809
C         -0.00001        0.41863        0.10735
C          0.70332        2.36642        0.98892
H          2.96197        2.81716       -0.39912
C         -2.81173       -0.57206        0.07024
N         -1.09406        1.16855        0.38925
C          1.42628        3.38989        1.60653
C         -0.70339        2.36639        0.98893
C         -2.42735        0.79343        0.05954
C         -4.16681       -0.88437       -0.22768
C          0.70172        4.41403        2.20703
H          2.51508        3.37930        1.64672
C         -1.42637        3.38984        1.60657
C         -3.32311        1.79157       -0.32115
C         -5.04071        0.15570       -0.55557
C         -0.70183        4.41400        2.20705
H          1.24002        5.22381        2.70478
H         -2.51516        3.37921        1.64681
C         -4.65102        1.49859       -0.62736
H         -2.96210        2.81712       -0.39888
H         -6.07404       -0.09617       -0.78318
H         -1.24014        5.22376        2.70482
C          5.60143        2.62726       -1.03599
C          5.08953        3.27602       -2.32982
C          5.64730        3.68480        0.07592
C          7.02240        2.11825       -1.27771
H          5.04999        2.54186       -3.15033
H          4.07922        3.69448       -2.20173
H          5.75554        4.09795       -2.63977
H          6.00226        3.24746        1.02282
H          6.33221        4.50347       -0.19892
H          4.65639        4.12865        0.25857
H          7.67445        2.95998       -1.55849
H          7.44985        1.65205       -0.37621
H          7.06208        1.38140       -2.09492
C          4.63904       -2.34402       -0.19515
C          4.42756       -2.92788        1.21046
C          3.85515       -3.17734       -1.22260
C          6.12644       -2.46636       -0.53400
H          5.00983       -2.36657        1.95918
H          3.36751       -2.89566        1.49502
H          4.76475       -3.97720        1.23930
H          3.94871       -2.74599       -2.23260
H          4.25816       -4.20311       -1.25779
H          2.78990       -3.23718       -0.96400
H          6.42316       -3.52551       -0.48338
H          6.35240       -2.10816       -1.55071
H          6.76168       -1.91098        0.17369
C         -5.60156        2.62721       -1.03573
C         -5.64742        3.68464        0.07629
C         -5.08970        3.27610       -2.32951
C         -7.02252        2.11818       -1.27745
H         -6.00233        3.24720        1.02316
H         -4.65651        4.12851        0.25894
H         -6.33237        4.50332       -0.19846
H         -5.05018        2.54203       -3.15009
H         -5.75574        4.09805       -2.63936
H         -4.07940        3.69458       -2.20140
H         -7.67460        2.95992       -1.55813
H         -7.06220        1.38142       -2.09473
H         -7.44993        1.65189       -0.37598
C         -4.63898       -2.34413       -0.19549
C         -3.85514       -3.17729       -1.22311
C         -4.42738       -2.92818        1.21003
C         -6.12639       -2.46647       -0.53424
H         -3.94883       -2.74583       -2.23305
H         -2.78986       -3.23708       -0.96463
H         -4.25808       -4.20308       -1.25837
H         -5.00959       -2.36696        1.95887
H         -4.76455       -3.97751        1.23875
H         -3.36731       -2.89599        1.49451
H         -6.42308       -3.52563       -0.48374
H         -6.76160       -1.91121        0.17356
H         -6.35244       -2.10815       -1.55089
H          0.00046       -2.75482       -2.29920
H          0.00052       -1.08668       -2.51779
Cl        -0.00011       -1.49016        2.61866
87
Compound 7-IV
C          4.12060       -0.85977       -0.18404
C          2.78724       -0.51687        0.15097
C          4.99674        0.16916       -0.54174
O          1.91689       -1.46282        0.44952
C          2.41480        0.84682        0.16499
C          4.62176        1.51615       -0.59808
H          6.01767       -0.09637       -0.80550
Mo         0.00001       -1.67807        0.25523
N          1.09352        1.22101        0.53604
C          3.31118        1.83268       -0.24211
Cl         0.00005       -4.12103        0.13073
O         -1.91688       -1.46285        0.44946
C         -0.00000        0.45222        0.31795
C          0.70268        2.46070        1.05177
H          2.96667        2.86368       -0.30863
C         -2.78724       -0.51690        0.15093
N         -1.09354        1.22100        0.53605
C          1.42589        3.52049        1.60343
C         -0.70271        2.46069        1.05178
C         -2.41481        0.84679        0.16499
C         -4.12059       -0.85980       -0.18411
C          0.70135        4.58224        2.13474
H          2.51405        3.51181        1.65163
C         -1.42592        3.52048        1.60344
C         -3.31121        1.83265       -0.24208
C         -4.99674        0.16912       -0.54178
C         -0.70138        4.58224        2.13475
H          1.24009        5.42146        2.58035
H         -2.51408        3.51180        1.65165
C         -4.62178        1.51612       -0.59806
H         -2.96671        2.86367       -0.30858
H         -6.01766       -0.09642       -0.80555
H         -1.24013        5.42145        2.58036
C          5.57219        2.63021       -1.04403
C          5.02304        3.27650       -2.32379
C          5.66783        3.69282        0.05968
C          6.97759        2.10194       -1.33066
H          4.94465        2.53717       -3.13672
H          4.02376        3.70986       -2.16317
H          5.68925        4.08668       -2.66247
H          6.04853        3.25642        0.99692
H          6.35400        4.50015       -0.24352
H          4.68968        4.15145        0.27191
H          7.62998        2.93467       -1.63605
H          7.42894        1.63358       -0.44205
H          6.98087        1.36237       -2.14628
C          4.57268       -2.32558       -0.16012
C          4.39124       -2.90036        1.25351
C          3.75403       -3.15260       -1.16478
C          6.04953       -2.46519       -0.53621
H          5.00393       -2.34619        1.98279
H          3.34161       -2.85296        1.57272
H          4.71212       -3.95467        1.27559
H          3.80722       -2.71316       -2.17392
H          4.16060       -4.17572       -1.22194
H          2.69856       -3.22555       -0.87237
H          6.33582       -3.52698       -0.48483
H          6.25184       -2.11742       -1.56134
H          6.70815       -1.91121        0.15068
C         -5.57225        2.63018       -1.04393
C         -5.66806        3.69261        0.05995
C         -5.02304        3.27671       -2.32354
C         -6.97758        2.10187       -1.33077
H         -6.04883        3.25603        0.99707
H         -4.68995        4.15124        0.27236
H         -6.35423        4.49995       -0.24319
H         -4.94453        2.53752       -3.13659
H         -5.68928        4.08690       -2.66215
H         -4.02380        3.71013       -2.16278
H         -7.62999        2.93459       -1.63612
H         -6.98073        1.36239       -2.14648
H         -7.42900        1.63338       -0.44226
C         -4.57264       -2.32563       -0.16024
C         -3.75396       -3.15259       -1.16493
C         -4.39121       -2.90046        1.25336
C         -6.04948       -2.46525       -0.53637
H         -3.80715       -2.71312       -2.17405
H         -2.69849       -3.22553       -0.87252
H         -4.16050       -4.17572       -1.22213
H         -5.00392       -2.34632        1.98266
H         -4.71207       -3.95478        1.27540
H         -3.34159       -2.85306        1.57260
H         -6.33575       -3.52705       -0.48504
H         -6.70812       -1.91131        0.15054
H         -6.25178       -2.11744       -1.56148
Cl        -0.00002       -1.69161        2.71309
Cl         0.00004       -1.53614       -2.14340
88
Compound 9-III
C         -4.03986       -0.98698        0.54446
C         -2.72387       -0.57545        0.22117
C         -5.03984       -0.01332        0.61217
O         -1.74392       -1.45237        0.24279
C         -2.46240        0.78918       -0.05954
C         -4.78823        1.34800        0.41923
H         -6.05242       -0.33036        0.85004
Mo         0.08323       -1.65244       -0.30420
N         -1.14711        1.21224       -0.39404
C         -3.48342        1.72575        0.09921
Cl         0.11744       -4.08657       -0.69346
O          1.92489       -1.25233       -0.80290
N          0.67313       -1.92978        1.56696
C         -0.02345        0.44748       -0.21124
C         -0.78045        2.47997       -0.87297
H         -3.25584        2.78291        0.00346
C          2.80801       -0.39535       -0.32271
N          1.04521        1.27805       -0.37554
C         -1.49674        3.54040       -1.43610
C          0.62449        2.52220       -0.83965
C          2.38472        0.92658       -0.07162
C          4.15110       -0.75162       -0.06332
C         -0.77888        4.63927       -1.90652
H         -2.57690        3.51623       -1.55955
C          1.34311        3.61611       -1.31794
C          3.24594        1.86329        0.49130
C          4.99549        0.23437        0.46170
C          0.61801        4.68382       -1.84150
H         -1.32652        5.47155       -2.35449
H          2.43276        3.62733       -1.31367
C          4.57694        1.53626        0.76042
H          2.86371        2.85560        0.73289
H          6.02988       -0.03512        0.66230
H          1.15261        5.55365       -2.22991
C         -5.86779        2.42523        0.55585
C         -5.48027        3.39199        1.68379
C         -5.98002        3.20405       -0.76240
C         -7.23543        1.82497        0.88102
H         -5.39009        2.86133        2.64503
H         -4.52010        3.89120        1.48133
H         -6.24616        4.17638        1.79808
H         -6.25368        2.53539       -1.59411
H         -6.75393        3.98487       -0.68386
H         -5.03228        3.69945       -1.02489
H         -7.98209        2.62983        0.96518
H         -7.57787        1.13444        0.09460
H         -7.22780        1.27791        1.83657
C         -4.33634       -2.46341        0.83824
C         -3.93404       -3.33989       -0.35839
C         -3.56507       -2.90632        2.09240
C         -5.82597       -2.69585        1.10177
H         -4.45409       -3.01525       -1.27411
H         -2.85243       -3.31170       -0.54455
H         -4.21755       -4.38743       -0.16496
H         -3.86586       -2.30776        2.96731
H         -3.78370       -3.96343        2.31582
H         -2.48000       -2.80236        1.95878
H         -5.99512       -3.76552        1.29996
H         -6.18684       -2.13692        1.97905
H         -6.44777       -2.41594        0.23695
C          5.50467        2.59240        1.36701
C          5.56319        3.81086        0.43480
C          4.95518        3.02521        2.73359
C          6.92544        2.06325        1.56154
H          5.94854        3.52986       -0.55839
H          4.57054        4.26655        0.29633
H          6.22902        4.58355        0.85242
H          4.90044        2.16971        3.42559
H          5.60843        3.78873        3.18666
H          3.94605        3.45704        2.64908
H          7.55899        2.85440        1.99174
H          6.95385        1.20442        2.25006
H          7.38189        1.75270        0.60875
C          4.64855       -2.17389       -0.34419
C          3.87789       -3.18005        0.52550
C          4.44411       -2.51216       -1.82847
C          6.13779       -2.32438       -0.02746
H          3.95217       -2.91770        1.59309
H          2.81563       -3.23169        0.25255
H          4.30497       -4.18816        0.39625
H          5.01269       -1.82020       -2.47046
H          4.79987       -3.53468       -2.03556
H          3.38366       -2.45459       -2.10920
H          6.45537       -3.35208       -0.26214
H          6.76062       -1.64026       -0.62475
H          6.35587       -2.14581        1.03709
N          1.03752       -2.10780        2.61364
Cl        -0.64207       -1.33749       -2.65416
87
Compound 10-III
C         -4.07855       -1.04206        0.20113
C         -2.77442       -0.64048       -0.16342
C         -5.00888       -0.03957        0.49279
O         -1.83567       -1.54048       -0.41794
C         -2.45605        0.73166       -0.25113
C         -4.69843        1.32385        0.47246
H         -6.01678       -0.34031        0.76781
Mo         0.07163       -1.75284       -0.45410
N         -1.14712        1.12863       -0.63575
C         -3.40144        1.68913        0.10811
Cl         0.11804       -4.16474       -0.83394
O          1.91262       -1.39063       -0.85592
N          0.35100       -1.81593        1.44588
C         -0.02933        0.36211       -0.46207
C         -0.78111        2.40294       -1.09255
H         -3.11334        2.73785        0.12898
C          2.79250       -0.49553       -0.40612
N          1.04356        1.18470       -0.63312
C         -1.51743        3.47147       -1.60911
C          0.62192        2.43806       -1.08103
C          2.37277        0.84145       -0.27329
C          4.10781       -0.85969       -0.05194
C         -0.80969        4.57660       -2.07510
H         -2.60316        3.44505       -1.68471
C          1.33033        3.53896       -1.56194
C          3.22363        1.80250        0.26459
C          4.94309        0.14915        0.44282
C          0.59064        4.61306       -2.04833
H         -1.36367        5.42260       -2.48794
H          2.41953        3.55381       -1.58691
C          4.53185        1.47373        0.62498
H          2.84879        2.81245        0.42851
H          5.95879       -0.12088        0.72108
H          1.11612        5.48847       -2.43642
C         -5.70891        2.41398        0.83808
C         -5.18957        3.19760        2.05167
C         -5.87470        3.36922       -0.35246
C         -7.07868        1.83183        1.18587
H         -5.06250        2.53608        2.92332
H         -4.21975        3.67568        1.84480
H         -5.90158        3.99223        2.32745
H         -6.24216        2.83224       -1.24143
H         -6.60010        4.16231       -0.10930
H         -4.92501        3.85760       -0.62048
H         -7.77300        2.64852        1.43693
H         -7.51361        1.27326        0.34245
H         -7.03068        1.15774        2.05510
C         -4.44273       -2.52890        0.29030
C         -4.19506       -3.21808       -1.06050
C         -3.60238       -3.20108        1.38784
C         -5.91773       -2.72594        0.64699
H         -4.79121       -2.74372       -1.85647
H         -3.13702       -3.18261       -1.35150
H         -4.49547       -4.27656       -1.00023
H         -3.77898       -2.72119        2.36361
H         -3.88370       -4.26281        1.47799
H         -2.52692       -3.15540        1.17063
H         -6.13759       -3.80378        0.68716
H         -6.16863       -2.30085        1.63101
H         -6.58824       -2.27780       -0.10272
C          5.44118        2.55197        1.21949
C          5.56667        3.71514        0.22584
C          4.82216        3.06442        2.52772
C          6.84106        2.01790        1.52159
H          6.00172        3.37529       -0.72752
H          4.59003        4.17468        0.00879
H          6.22019        4.50110        0.63752
H          4.71656        2.24846        3.26032
H          5.46131        3.84307        2.97464
H          3.82611        3.50340        2.36322
H          7.46184        2.82609        1.93815
H          6.81951        1.20210        2.26076
H          7.34316        1.64569        0.61504
C          4.58559       -2.31117       -0.17434
C          3.75853       -3.20935        0.76020
C          4.44252       -2.79278       -1.62561
C          6.05636       -2.45434        0.22327
H          3.79131       -2.83739        1.79664
H          2.70828       -3.27724        0.44811
H          4.17125       -4.23125        0.75535
H          5.05265       -2.17564       -2.30443
H          4.79146       -3.83453       -1.71118
H          3.39905       -2.75427       -1.96619
H          6.36225       -3.50430        0.09822
H          6.71789       -1.83841       -0.40554
H          6.23069       -2.18266        1.27591
N          0.53156       -1.86484        2.55340
86
Compound A
C          4.13518       -0.92677       -0.34848
C          2.80044       -0.58340       -0.03066
C          5.02174        0.11384       -0.64135
O          1.90557       -1.52182        0.23301
C          2.42463        0.77580        0.01221
C          4.65329        1.46380       -0.65498
H          6.04899       -0.14511       -0.88585
Mo         0.00002       -1.79022        0.16898
N          1.09324        1.12966        0.36100
C          3.33256        1.77404       -0.33236
Cl        -0.00001       -4.20497        0.13837
O         -1.90560       -1.52193        0.23277
C         -0.00001        0.37330        0.09332
C          0.70206        2.33452        0.94920
H          2.99188        2.80785       -0.37177
C         -2.80047       -0.58344       -0.03060
N         -1.09325        1.12962        0.36116
C          1.42713        3.35741        1.56652
C         -0.70204        2.33449        0.94930
C         -2.42466        0.77576        0.01244
C         -4.13521       -0.92676       -0.34849
C          0.70212        4.38111        2.16361
H          2.51512        3.34465        1.61504
C         -1.42706        3.35734        1.56673
C         -3.33261        1.77404       -0.33203
C         -5.02177        0.11388       -0.64125
C         -0.70202        4.38108        2.16372
H          1.23990        5.18955        2.66373
H         -2.51505        3.34452        1.61543
C         -4.65332        1.46384       -0.65473
H         -2.99192        2.80784       -0.37136
H         -6.04901       -0.14504       -0.88583
H         -1.23976        5.18948        2.66392
C          5.62658        2.59093       -1.00827
C          5.10647        3.34177       -2.24182
C          5.72262        3.56251        0.17675
C          7.02701        2.06186       -1.31626
H          5.03001        2.66855       -3.11044
H          4.11240        3.78013       -2.06423
H          5.79118        4.16365       -2.50664
H          6.08788        3.04830        1.07999
H          6.42154        4.38239       -0.05492
H          4.74708        4.01383        0.41525
H          7.69340        2.90352       -1.56040
H          7.46387        1.53073       -0.45630
H          7.02747        1.37698       -2.17841
C          4.57887       -2.39442       -0.38320
C          4.35499       -3.04220        0.99187
C          3.78715       -3.15634       -1.45791
C          6.06511       -2.52466       -0.72367
H          4.94187       -2.52428        1.76719
H          3.29734       -3.01982        1.28605
H          4.68164       -4.09439        0.96785
H          3.91142       -2.68420       -2.44561
H          4.15791       -4.19158       -1.53067
H          2.71483       -3.20265       -1.22652
H          6.34247       -3.58990       -0.72245
H          6.29990       -2.12294       -1.72161
H          6.70544       -2.01428        0.01229
C         -5.62653        2.59101       -1.00810
C         -5.72241        3.56277        0.17677
C         -5.10641        3.34162       -2.24179
C         -7.02703        2.06202       -1.31595
H         -6.08770        3.04874        1.08010
H         -4.74682        4.01402        0.41516
H         -6.42126        4.38269       -0.05500
H         -5.03007        2.66826       -3.11032
H         -5.79104        4.16353       -2.50669
H         -4.11227        3.77988       -2.06432
H         -7.69336        2.90371       -1.56012
H         -7.02760        1.37707       -2.17806
H         -7.46386        1.53098       -0.45592
C         -4.57889       -2.39441       -0.38347
C         -3.78709       -3.15617       -1.45824
C         -4.35511       -3.04238        0.99153
C         -6.06510       -2.52461       -0.72409
H         -3.91131       -2.68390       -2.44588
H         -2.71479       -3.20251       -1.22679
H         -4.15785       -4.19141       -1.53116
H         -4.94205       -2.52457        1.76687
H         -4.68176       -4.09457        0.96733
H         -3.29748       -3.02005        1.28577
H         -6.34244       -3.58985       -0.72307
H         -6.70551       -2.01436        0.01190
H         -6.29980       -2.12273       -1.72198
Cl        -0.00015       -1.63723        2.50647
88
Compound B
C         -4.05153       -0.90210        0.33843
C         -2.75633       -0.49760       -0.03912
C         -4.96460        0.10848        0.65183
O         -1.81990       -1.40600       -0.30971
C         -2.40873        0.86629       -0.11991
C         -4.63558        1.46828        0.63433
H         -5.97167       -0.18047        0.94056
Mo         0.00252       -1.65616       -0.46476
N         -1.09790        1.24068       -0.50203
C         -3.34115        1.82926        0.25357
Cl         0.00419       -4.06741       -0.81155
O          1.82633       -1.40028       -0.32957
N          0.01723       -1.94721        1.62450
C         -0.00118        0.44871       -0.34137
C         -0.70525        2.50817       -0.96126
H         -3.04494        2.87548        0.27744
C          2.76018       -0.49025       -0.05556
N          1.09313        1.24358       -0.50129
C         -1.42774        3.58246       -1.47924
C          0.69774        2.50994       -0.96045
C          2.40553        0.87231       -0.12199
C          4.05919       -0.89133        0.31252
C         -0.70437        4.66691       -1.97065
H         -2.51455        3.57424       -1.54204
C          1.41931        3.58545       -1.47680
C          3.33249        1.83667        0.26122
C          4.96723        0.12116        0.63444
C          0.69474        4.66852       -1.96940
H         -1.24607        5.51861       -2.38776
H          2.50635        3.57880       -1.53699
C          4.62956        1.47912        0.63572
H          3.02920        2.88044        0.29906
H          5.97693       -0.16504        0.91673
H          1.23531        5.52148       -2.38543
C         -5.62990        2.56430        1.02224
C         -5.07156        3.35047        2.21692
C         -5.82026        3.51198       -0.17076
C         -6.99261        1.99187        1.41082
H         -4.92144        2.69223        3.08729
H         -4.10784        3.82687        1.98067
H         -5.77475        4.14686        2.50868
H         -6.21419        2.97116       -1.04578
H         -6.53492        4.30972        0.08757
H         -4.87528        3.99334       -0.46634
H         -7.67263        2.81469        1.67956
H         -7.45633        1.43514        0.58184
H         -6.92388        1.32009        2.28043
C         -4.42728       -2.38656        0.40884
C         -4.24599       -3.03715       -0.97149
C         -3.54997       -3.10800        1.44562
C         -5.88795       -2.56877        0.82650
H         -4.87085       -2.53542       -1.72710
H         -3.20099       -3.00657       -1.30875
H         -4.55298       -4.09425       -0.92625
H         -3.59149       -2.60152        2.42282
H         -3.91577       -4.13794        1.58327
H         -2.50074       -3.17370        1.13041
H         -6.12295       -3.64360        0.84810
H         -6.08484       -2.16578        1.83197
H         -6.58390       -2.09080        0.12017
C          5.61243        2.57450        1.05352
C          5.73406        3.60750       -0.07546
C          5.07906        3.26165        2.31892
C          7.00284        2.01418        1.35123
H          6.09616        3.13848       -1.00405
H          4.77130        4.09491       -0.29283
H          6.44815        4.39671        0.20886
H          4.98073        2.54225        3.14723
H          5.76953        4.05853        2.63883
H          4.09313        3.72085        2.14838
H          7.67758        2.83745        1.63157
H          6.98865        1.29865        2.18774
H          7.43812        1.50983        0.47448
C          4.44350       -2.37433        0.36479
C          3.57570       -3.11166        1.39849
C          4.25802       -3.01097       -1.02147
C          5.90743       -2.55293        0.77235
H          3.61863       -2.61473        2.38052
H          2.52538       -3.18111        1.08762
H          3.94877       -4.14053        1.52410
H          4.87696       -2.49856       -1.77480
H          4.56959       -4.06719       -0.98908
H          3.21122       -2.98108       -1.35318
H          6.14880       -3.62654        0.77996
H          6.59663       -2.06250        0.06794
H          6.10753       -2.16075        1.78144
N          0.02727       -2.10691        2.71845
Cl        -0.01062       -1.33907       -2.84153
172
Compound 12-III-III
C         -4.21680       -2.47559        0.85619
C         -2.84114       -2.64068        1.10837
C         -4.72623       -3.06059       -0.31052
O         -2.23537       -2.06301        2.14858
C         -2.05836       -3.43222        0.24704
C         -3.94675       -3.77832       -1.22396
H         -5.78356       -2.92834       -0.52598
Mo        -0.59256       -1.05581        2.16557
N         -0.70136       -3.67574        0.58857
C         -2.59510       -3.96007       -0.92189
Cl        -1.34688        0.60440        3.78340
O          1.26771       -0.81065        2.39949
N         -0.81241       -0.22282        0.54506
C          0.11809       -2.76330        1.17139
C         -0.01933       -4.87304        0.38304
H         -1.94212       -4.50404       -1.60511
C          2.45961       -1.31028        2.11079
N          1.37444       -3.31107        1.20885
C         -0.46878       -6.12656       -0.02920
C          1.30728       -4.65265        0.79156
C          2.55560       -2.58252        1.51396
C          3.62048       -0.55102        2.39282
C          0.45149       -7.16980       -0.02429
H         -1.50600       -6.29287       -0.31884
C          2.21346       -5.71676        0.83022
C          3.81439       -3.07036        1.14925
C          4.85069       -1.11299        2.06227
C          1.76830       -6.96670        0.40678
H          0.13145       -8.16593       -0.33792
H          3.22510       -5.61286        1.21485
C          4.97715       -2.36117        1.43373
H          3.88277       -4.00074        0.59900
H          5.75614       -0.55202        2.28880
H          2.46348       -7.80873        0.43472
C         -4.51269       -4.36119       -2.52078
C         -3.76686       -3.74876       -3.71417
C         -4.31243       -5.88320       -2.52079
C         -6.00414       -4.06644       -2.67763
H         -3.88038       -2.65386       -3.73306
H         -2.68922       -3.96962       -3.67896
H         -4.16144       -4.15307       -4.66049
H         -4.83116       -6.35036       -1.66837
H         -4.71497       -6.32356       -3.44737
H         -3.24694       -6.15390       -2.45946
H         -6.36875       -4.50070       -3.62133
H         -6.59826       -4.50274       -1.85958
H         -6.20677       -2.98455       -2.70930
C         -5.11221       -1.70384        1.83356
C         -5.06941       -2.39486        3.20480
C         -4.64168       -0.24859        1.97653
C         -6.56691       -1.67924        1.36013
H         -5.44374       -3.42889        3.13648
H         -4.04768       -2.42223        3.60911
H         -5.70541       -1.85060        3.92175
H         -4.60110        0.25576        1.00101
H         -5.35068        0.30784        2.61109
H         -3.64930       -0.17294        2.43755
H         -7.17575       -1.12971        2.09442
H         -6.67685       -1.16896        0.39076
H         -6.99204       -2.69065        1.26690
C          6.36527       -2.91990        1.11306
C          7.05933       -3.27023        2.43783
C          6.28824       -4.17920        0.24970
C          7.20160       -1.87213        0.36840
H          7.16291       -2.38374        3.08278
H          6.48795       -4.03001        2.99442
H          8.06858       -3.67130        2.24949
H          5.77689       -3.98718       -0.70691
H          7.30511       -4.53307        0.02064
H          5.76309       -5.00105        0.76085
H          8.19164       -2.28580        0.11907
H          6.71248       -1.56984       -0.57017
H          7.36517       -0.96790        0.97212
C          3.50310        0.84109        3.02591
C          2.73236        1.77176        2.07588
C          2.79001        0.75591        4.38416
C          4.88047        1.46194        3.26509
H          3.24738        1.84502        1.10713
H          1.70705        1.42435        1.89324
H          2.67574        2.78546        2.50485
H          3.32664        0.07760        5.06676
H          2.76553        1.75328        4.85211
H          1.75405        0.40551        4.28784
H          4.75387        2.45941        3.71289
H          5.49235        0.86145        3.95605
H          5.44375        1.58915        2.32863
C         -4.21665        2.47576       -0.85626
C         -2.84098        2.64080       -1.10841
C         -4.72607        3.06072        0.31048
O         -2.23521        2.06313       -2.14863
C         -2.05818        3.43228       -0.24704
C         -3.94657        3.77837        1.22396
H         -5.78340        2.92849        0.52592
Mo        -0.59245        1.05584       -2.16557
N         -0.70116        3.67576       -0.58855
C         -2.59491        3.96009        0.92191
Cl        -1.34680       -0.60436       -3.78340
O          1.26781        0.81059       -2.39944
N         -0.81238        0.22290       -0.54505
C          0.11826        2.76330       -1.17138
C         -0.01909        4.87302       -0.38296
H         -1.94192        4.50401        1.60516
C          2.45973        1.31019       -2.11077
N          1.37463        3.31102       -1.20882
C         -0.46850        6.12654        0.02932
C          1.30752        4.65259       -0.79148
C          2.55576        2.58243       -1.51394
C          3.62057        0.55090       -2.39282
C          0.45181        7.16974        0.02445
H         -1.50571        6.29288        0.31895
C          2.21373        5.71667       -0.83010
C          3.81457        3.07023       -1.14924
C          4.85080        1.11283       -2.06227
C          1.76862        6.96661       -0.40662
H          0.13181        8.16587        0.33811
H          3.22537        5.61274       -1.21472
C          4.97730        2.36100       -1.43373
H          3.88300        4.00061       -0.59899
H          5.75623        0.55183       -2.28882
H          2.46383        7.80862       -0.43452
C         -4.51251        4.36124        2.52078
C         -3.76660        3.74891        3.71417
C         -4.31238        5.88326        2.52073
C         -6.00393        4.06636        2.67769
H         -3.88003        2.65401        3.73312
H         -2.68898        3.96986        3.67894
H         -4.16120        4.15323        4.66049
H         -4.83118        6.35034        1.66831
H         -4.71493        6.32363        3.44730
H         -3.24692        6.15406        2.45934
H         -6.36855        4.50059        3.62140
H         -6.59812        4.50262        1.85966
H         -6.20647        2.98446        2.70936
C         -5.11208        1.70413       -1.83369
C         -5.06924        2.39526       -3.20487
C         -4.64163        0.24887       -1.97678
C         -6.56679        1.67956       -1.36026
H         -5.44354        3.42929       -3.13647
H         -4.04751        2.42263       -3.60916
H         -5.70526        1.85109       -3.92188
H         -4.60107       -0.25556       -1.00130
H         -5.35065       -0.30748       -2.61139
H         -3.64926        0.17320       -2.43781
H         -7.17565        1.13011       -2.09461
H         -6.67675        1.16920       -0.39094
H         -6.99187        2.69097       -1.26696
C          6.36545        2.91968       -1.11306
C          7.05950        3.27004       -2.43782
C          6.28846        4.17895       -0.24966
C          7.20176        1.87186       -0.36845
H          7.16304        2.38357       -3.08281
H          6.48813        4.02986       -2.99438
H          8.06877        3.67107       -2.24949
H          5.77712        3.98691        0.70696
H          7.30534        4.53279       -0.02059
H          5.76333        5.00083       -0.76076
H          8.19182        2.28550       -0.11912
H          6.71265        1.56955        0.57012
H          7.36530        0.96765       -0.97220
C          3.50313       -0.84120       -3.02592
C          2.73239       -1.77185       -2.07588
C          2.79001       -0.75599       -4.38415
C          4.88049       -1.46208       -3.26514
H          3.24744       -1.84515       -1.10714
H          1.70710       -1.42442       -1.89320
H          2.67573       -2.78556       -2.50486
H          3.32665       -0.07769       -5.06675
H          2.76551       -1.75336       -4.85211
H          1.75406       -0.40557       -4.28781
H          4.75384       -2.45954       -3.71296
H          5.49236       -0.86160       -3.95611
H          5.44378       -1.58933       -2.32870
172
TS N2 Spliting (i=-793 cm-1)
C          4.22256        2.26367        1.11766
C          2.82574        2.33449        1.28411
C          4.77032        2.92781        0.01240
O          2.18876        1.69849        2.26868
C          2.05881        3.11041        0.39667
C          4.01019        3.62255       -0.93432
H          5.84699        2.87530       -0.12819
Mo         0.58421        0.63104        2.24549
N          0.68182        3.30578        0.68304
C          2.63176        3.69860       -0.72425
Cl         1.29959       -0.96122        3.91833
O         -1.28778        0.44614        2.52624
N          0.82567       -0.20179        0.77683
C         -0.13656        2.39423        1.25606
C          0.00448        4.51109        0.50117
H          1.98919        4.21459       -1.43786
C         -2.47740        0.95634        2.24101
N         -1.37876        2.95103        1.33520
C          0.45707        5.76973        0.10198
C         -1.31300        4.29612        0.93616
C         -2.56479        2.23113        1.65328
C         -3.65124        0.21374        2.51560
C         -0.45253        6.81825        0.14521
H          1.48884        5.93557       -0.20473
C         -2.20971        5.36883        1.01483
C         -3.81592        2.75034        1.31298
C         -4.87645        0.80780        2.21491
C         -1.76286        6.61900        0.60246
H         -0.13036        7.81729       -0.15648
H         -3.21237        5.26946        1.42273
C         -4.98992        2.07143        1.61693
H         -3.87189        3.68771        0.77485
H         -5.78944        0.26039        2.44609
H         -2.44859        7.46712        0.66098
C          4.62687        4.30995       -2.15482
C          3.98558        3.75724       -3.43438
C          4.35945        5.81937       -2.06427
C          6.13678        4.08618       -2.23425
H          4.15732        2.67446       -3.52792
H          2.89840        3.92441       -3.45428
H          4.41657        4.25194       -4.31987
H          4.79973        6.24496       -1.14835
H          4.80119        6.34060       -2.92903
H          3.28074        6.04075       -2.05690
H          6.53722        4.58693       -3.12924
H          6.66192        4.50066       -1.35971
H          6.38792        3.01673       -2.30999
C          5.09674        1.48661        2.10743
C          4.90229        2.05094        3.52230
C          4.72114       -0.00136        2.08070
C          6.58141        1.59679        1.75501
H          5.19548        3.11219        3.56607
H          3.85728        1.96692        3.85119
H          5.53050        1.49628        4.23799
H          4.83081       -0.41511        1.06820
H          5.38860       -0.56628        2.75126
H          3.68833       -0.17765        2.40710
H          7.17077        1.04053        2.50006
H          6.80488        1.16427        0.76727
H          6.93501        2.63960        1.76223
C         -6.36577        2.68506        1.34770
C         -7.04967        2.94771        2.69748
C         -6.26309        4.00682        0.58628
C         -7.22369        1.71875        0.52516
H         -7.17785        2.01716        3.27188
H         -6.45874        3.64654        3.31072
H         -8.04790        3.38869        2.54292
H         -5.77768        3.87768       -0.39407
H         -7.27221        4.40874        0.40775
H         -5.70059        4.76754        1.14989
H         -8.20844        2.16665        0.31642
H         -6.74239        1.48704       -0.43748
H         -7.39615        0.77152        1.05532
C         -3.55729       -1.19257        3.12038
C         -2.78062       -2.11490        2.16659
C         -2.86118       -1.13743        4.48866
C         -4.94423       -1.80490        3.32603
H         -3.27989       -2.16492        1.18801
H         -1.74911       -1.77530        2.00687
H         -2.74225       -3.13593        2.57952
H         -3.40713       -0.47527        5.17966
H         -2.83754       -2.14465        4.93519
H         -1.82572       -0.78021        4.41001
H         -4.83347       -2.81559        3.74771
H         -5.55815       -1.21789        4.02667
H         -5.49797       -1.89911        2.37921
C          4.22249       -2.26372       -1.11766
C          2.82566       -2.33451       -1.28412
C          4.77023       -2.92787       -0.01242
O          2.18870       -1.69845       -2.26866
C          2.05873       -3.11048       -0.39672
C          4.01009       -3.62262        0.93429
H          5.84690       -2.87537        0.12819
Mo         0.58414       -0.63101       -2.24544
N          0.68174       -3.30584       -0.68311
C          2.63167       -3.69868        0.72419
Cl         1.29957        0.96126       -3.91822
O         -1.28782       -0.44614       -2.52624
N          0.82558        0.20171       -0.77673
C         -0.13663       -2.39427       -1.25611
C          0.00438       -4.51114       -0.50127
H          1.98910       -4.21473        1.43776
C         -2.47746       -0.95632       -2.24101
N         -1.37883       -2.95105       -1.33528
C          0.45694       -5.76980       -0.10209
C         -1.31309       -4.29615       -0.93627
C         -2.56486       -2.23112       -1.65331
C         -3.65128       -0.21369       -2.51557
C         -0.45267       -6.81830       -0.14536
H          1.48871       -5.93566        0.20463
C         -2.20981       -5.36884       -1.01497
C         -3.81599       -2.75031       -1.31300
C         -4.87650       -0.80772       -2.21487
C         -1.76299       -6.61902       -0.60262
H         -0.13053       -7.81735        0.15632
H         -3.21247       -5.26944       -1.42288
C         -4.98998       -2.07135       -1.61691
H         -3.87198       -3.68769       -0.77491
H         -5.78948       -0.26028       -2.44601
H         -2.44874       -7.46713       -0.66117
C          4.62676       -4.31012        2.15474
C          3.98511       -3.75790        3.43433
C          4.35978       -5.81959        2.06377
C          6.13660       -4.08592        2.23447
H          4.15650       -2.67508        3.52814
H          2.89799       -3.92543        3.45405
H          4.41614       -4.25266        4.31977
H          4.80032       -6.24482        1.14781
H          4.80153       -6.34092        2.92847
H          3.28113       -6.04124        2.05617
H          6.53701       -4.58667        3.12947
H          6.66202       -4.50016        1.35999
H          6.38741       -3.01641        2.31038
C          5.09667       -1.48660       -2.10737
C          4.90213       -2.05072       -3.52232
C          4.72117        0.00139       -2.08040
C          6.58135       -1.59692       -1.75504
H          5.19523       -3.11199       -3.56624
H          3.85712       -1.96658       -3.85117
H          5.53037       -1.49601       -4.23794
H          4.83114        0.41501       -1.06787
H          5.38849        0.56634       -2.75107
H          3.68828        0.17779       -2.40650
H          7.17071       -1.04058       -2.50004
H          6.80490       -1.16455       -0.76725
H          6.93489       -2.63974       -1.76244
C         -6.36585       -2.68495       -1.34765
C         -7.04977       -2.94758       -2.69743
C         -6.26319       -4.00671       -0.58624
C         -7.22373       -1.71861       -0.52511
H         -7.17792       -2.01702       -3.27183
H         -6.45887       -3.64643       -3.31067
H         -8.04802       -3.38853       -2.54286
H         -5.77773       -3.87759        0.39409
H         -7.27232       -4.40858       -0.40766
H         -5.70075       -4.76746       -1.14987
H         -8.20852       -2.16647       -0.31642
H         -6.74246       -1.48698        0.43756
H         -7.39612       -0.77135       -1.05523
C         -3.55729        1.19264       -3.12032
C         -2.78054        2.11492       -2.16655
C         -2.86126        1.13749       -4.48864
C         -4.94422        1.80503       -3.32589
H         -3.27959        2.16469       -1.18784
H         -1.74894        1.77546       -2.00713
H         -2.74243        3.13603       -2.57930
H         -3.40739        0.47555       -5.17969
H         -2.83739        2.14476       -4.93504
H         -1.82588        0.78002       -4.41007
H         -4.83344        2.81569       -3.74763
H         -5.55823        1.21801       -4.02644
H         -5.49787        1.89933       -2.37902




