63
Compound 1
Mo         0.00001        0.24308       -0.00005
Cl        -0.02767       -0.32870        2.34245
Cl         0.02767       -0.32885       -2.34251
N         -1.43011       -1.96104        0.01185
N          1.43015       -1.96102       -0.01182
N          1.39947        1.30024        0.03085
N         -1.39943        1.30026       -0.03097
C         -3.39962       -1.24922        1.25526
C         -3.39060       -1.37807       -1.29349
C         -3.48356       -3.47573        0.09290
C         -2.91757       -2.04206        0.01973
C          3.39061       -1.37796        1.29351
C          3.48362       -3.47568       -0.09279
C          3.39966       -1.24922       -1.25524
C          2.91761       -2.04201       -0.01969
C         -0.73475       -3.04285        0.01079
C          0.73480       -3.04284       -0.01070
C          3.67561        2.14638        0.46362
C          2.24230        3.07308       -1.40056
C          1.65757        3.52176        1.04465
C          2.22706        2.49484        0.03666
C         -1.65760        3.52197       -1.04438
C         -3.67558        2.14630       -0.46386
C         -2.24255        3.07277        1.40067
C         -2.22711        2.49479       -0.03665
H         -2.97814       -0.22738        1.24679
H         -4.50775       -1.19150        1.25469
H         -3.06952       -1.74282        2.19130
H         -3.07613       -1.98020       -2.16989
H         -4.49708       -1.29557       -1.29737
H         -2.94917       -0.37101       -1.39917
H         -3.17300       -4.00542        1.01804
H         -4.59056       -3.41981        0.10262
H         -3.19615       -4.09209       -0.78469
H          3.07615       -1.98005        2.16993
H          4.49710       -1.29545        1.29739
H          2.94917       -0.37090        1.39914
H          3.17307       -4.00542       -1.01790
H          4.59062       -3.41975       -0.10251
H          3.19622       -4.09200        0.78483
H          2.97815       -0.22739       -1.24683
H          4.50778       -1.19148       -1.25466
H          3.06959       -1.74288       -2.19126
H         -1.20313       -4.04784        0.02414
H          1.20320       -4.04783       -0.02399
H          4.12639        1.39517       -0.21342
H          4.30571        3.05975        0.43399
H          3.70031        1.74728        1.49733
H          1.21754        3.31890       -1.73928
H          2.86169        3.99382       -1.43600
H          2.66432        2.33725       -2.11415
H          1.57920        3.06844        2.05335
H          2.32172        4.40921        1.10565
H          0.65017        3.86509        0.74268
H         -1.57904        3.06885       -2.05315
H         -2.32185        4.40935       -1.10531
H         -0.65029        3.86538       -0.74221
H         -4.12636        1.39487        0.21294
H         -4.30577        3.05960       -0.43409
H         -3.70010        1.74745       -1.49767
H         -1.21784        3.31860        1.73954
H         -2.86201        3.99345        1.43621
H         -2.66459        2.33678        2.11408

94
Compound 2
Mo        -0.28056       -1.36024       -1.66944
Cl         0.65734       -1.31805        0.78542
Cl         1.91861       -0.54081       -2.31520
N         -2.19277       -1.32927       -0.47137
N          0.07296       -3.06965       -1.86419
N         -1.07641       -0.82584       -3.13252
C         -3.14445       -2.47418       -0.21108
C         -3.57395       -3.09232       -1.55058
C         -4.37453       -1.90165        0.52789
C         -2.42561       -3.50204        0.67714
C          0.39020       -4.28622       -2.58717
C          1.93823       -4.38504       -2.60871
C         -0.15926       -4.24128       -4.02961
C         -0.19567       -5.49833       -1.82371
C         -1.66681       -0.20513       -4.29363
C         -2.89809        0.61855       -3.83577
C         -2.09259       -1.26720       -5.33433
C         -0.59693        0.74128       -4.89639
H         -1.90982       -0.93166        0.45236
H         -2.71659       -0.55429       -0.90957
H         -2.69903       -3.48081       -2.10747
H         -4.08573       -2.34505       -2.19339
H         -4.28228       -3.92765       -1.37605
H         -5.09157       -2.71299        0.76968
H         -4.90921       -1.15480       -0.09752
H         -4.07592       -1.40672        1.47436
H         -1.50817       -3.87654        0.18331
H         -3.09575       -4.36085        0.88496
H         -2.13016       -3.04760        1.64475
H          2.25277       -5.28874       -3.17200
H          2.33691       -4.44887       -1.57665
H          2.37809       -3.48884       -3.08961
H         -1.26332       -4.13804       -4.03304
H          0.10333       -5.17111       -4.57638
H          0.26876       -3.37903       -4.57842
H          0.10264       -6.44173       -2.32673
H         -1.30355       -5.46056       -1.79654
H          0.17991       -5.52344       -0.78108
H         -3.33975        1.15985       -4.69847
H         -2.60468        1.35640       -3.06246
H         -3.68324       -0.04507       -3.41618
H         -2.56492       -0.77968       -6.21288
H         -2.82481       -1.97700       -4.89791
H         -1.21688       -1.84615       -5.68833
H         -0.30443        1.51314       -4.15788
H         -1.00414        1.23971       -5.80088
H          0.31258        0.17523       -5.17942
Mo         0.28056        1.36024        1.66944
Cl        -0.65734        1.31805       -0.78542
Cl        -1.91861        0.54081        2.31520
N          2.19277        1.32927        0.47137
C          3.14445        2.47418        0.21108
C          3.57395        3.09232        1.55058
H          2.69903        3.48081        2.10747
H          4.08573        2.34505        2.19339
H          4.28228        3.92765        1.37605
C          4.37453        1.90165       -0.52789
H          5.09157        2.71299       -0.76968
H          4.90921        1.15480        0.09752
H          4.07592        1.40672       -1.47436
C          2.42561        3.50204       -0.67714
H          1.50817        3.87654       -0.18331
H          3.09575        4.36085       -0.88496
H          2.13016        3.04760       -1.64475
H          1.90982        0.93166       -0.45236
H          2.71659        0.55429        0.90957
N         -0.07296        3.06965        1.86419
C         -0.39020        4.28622        2.58717
C         -1.93823        4.38504        2.60871
H         -2.25277        5.28874        3.17200
H         -2.33691        4.44887        1.57665
H         -2.37809        3.48884        3.08961
C          0.15926        4.24128        4.02961
H          1.26332        4.13804        4.03304
H         -0.10333        5.17111        4.57638
H         -0.26876        3.37903        4.57842
C          0.19567        5.49833        1.82371
H         -0.10264        6.44173        2.32673
H          1.30355        5.46056        1.79654
H         -0.17991        5.52344        0.78108
N          1.07641        0.82584        3.13252
C          1.66681        0.20513        4.29363
C          2.89809       -0.61855        3.83577
H          3.33975       -1.15985        4.69847
H          2.60468       -1.35640        3.06246
H          3.68324        0.04507        3.41618
C          2.09259        1.26720        5.33433
H          2.56492        0.77968        6.21288
H          2.82481        1.97700        4.89791
H          1.21688        1.84615        5.68833
C          0.59693       -0.74128        4.89639
H          0.30443       -1.51314        4.15788
H          1.00414       -1.23971        5.80088
H         -0.31258       -0.17523        5.17942

47
Compound 3
H          2.34200       -4.33300       -0.96900
C          1.48800       -3.64200       -0.80700
H          0.78600       -4.12700       -0.09800
H          0.96600       -3.49500       -1.77400
H          3.87000       -2.35600       -1.37300
H          3.46600       -3.20000        1.09200
C          1.98700       -2.28600       -0.24600
C          3.01200       -1.66600       -1.22400
C          2.61500       -2.49000        1.15500
H          2.54000       -1.46800       -2.20700
H          1.86600       -2.89700        1.86400
H         -1.30700       -3.18300        0.19300
C         -2.20100       -2.68000        0.60500
H         -3.11200       -3.27100        0.36000
N          0.85000       -1.40100       -0.11000
H          3.40200       -0.70700       -0.82900
H          2.98300       -1.52900        1.56500
Cl        -0.74300        0.14100       -2.34600
H         -2.09300       -2.57800        1.70700
O         -2.27100       -1.39400       -0.01700
Mo        -0.18400       -0.00000       -0.00000
H         -4.35200       -1.23700        0.09500
C         -3.43700       -0.66100        0.37000
H          2.98300        1.52900       -1.56500
H         -3.42800        0.49400       -1.47100
C         -3.43700        0.66100       -0.36900
C          2.61400        2.49000       -1.15500
H          3.40200        0.70800        0.82900
N          0.85000        1.40100        0.11000
H         -3.42800       -0.49400        1.47200
Cl        -0.74200       -0.14100        2.34600
H          1.86600        2.89700       -1.86400
O         -2.27200        1.39400        0.01800
C          3.01200        1.66700        1.22400
H         -2.09400        2.57800       -1.70600
C          1.98600        2.28700        0.24500
H          3.46600        3.20000       -1.09300
H         -4.35200        1.23700       -0.09400
C         -2.20200        2.68000       -0.60400
H          2.53900        1.46900        2.20700
H          3.86900        2.35600        1.37300
H         -1.30800        3.18200       -0.19300
H         -3.11300        3.27100       -0.35800
C          1.48800        3.64300        0.80600
H          0.78600        4.12800        0.09700
H          0.96600        3.49600        1.77300
H          2.34100        4.33400        0.96800