74
Compound 1
Mo	-0.0149880	-0.0155030	-0.0211160
Mo	-0.0649300	0.6534890	4.6860620
P	0.0065430	0.0208300	2.2558570
O	1.8113830	-2.5663850	-0.1048940
O	-2.3587320	-2.0943140	0.0211990
C	1.1264970	-1.6264130	-0.0439080
C	-1.4771510	-1.3323730	0.0332690
C	1.0497350	1.9660890	-1.0280520
C	-0.3120740	2.2894690	-0.7655450
C	-1.1288270	1.4323430	-1.5599850
C	-0.2676230	0.5812750	-2.3218200
C	1.0756010	0.9076590	-1.9775580
C	-0.1909300	-1.2465590	3.5270530
C	-1.4210140	-1.2073890	4.2956300
C	-1.0723590	-1.2970060	5.6609860
C	0.3516100	-1.4426240	5.7632900
C	0.9024090	-1.4466520	4.4596750
C	1.3434820	2.5340920	4.5187750
C	0.0838980	2.8586310	3.9257590
C	-1.1707230	2.7250730	4.5873820
C	-1.1199340	2.2699690	5.9450720
C	0.1104590	2.0462610	6.6296810
C	1.3160670	2.0889490	5.8763710
C	2.6968820	2.8371210	3.8491370
C	2.5399100	3.1792180	2.3561600
C	3.6669670	1.6419150	3.9654360
C	3.3123100	4.0663390	4.5660420
C	-2.4944800	3.2338180	3.9907380
C	-3.6589610	2.2624360	4.2797520
C	-2.8057040	4.6064820	4.6397580
C	-2.4056900	3.4221780	2.4640050
C	0.1220970	1.8093200	8.1556830
C	1.4759950	1.2740270	8.6642370
C	-0.1261100	3.1969280	8.8044840
C	-0.9792790	0.8396780	8.6342390
H	1.9155460	2.4415630	-0.5868730
H	-0.6658900	3.0663120	-0.1011180
H	-2.2094280	1.4523030	-1.6127490
H	-0.5785060	-0.1591340	-3.0464770
H	1.9648470	0.4430390	-2.3836250
H	-2.4153100	-1.0929060	3.8876110
H	-1.7635220	-1.2798610	6.4933530
H	0.9037900	-1.5593410	6.6874140
H	1.9468130	-1.5459010	4.1994150
H	0.0762930	3.1391610	2.8823830
H	-2.0480480	2.1711300	6.4916260
H	2.2521010	1.8532480	6.3612820
H	2.0702430	2.3572240	1.8074850
H	3.5285450	3.3572090	1.9174670
H	1.9484030	4.0893310	2.2022470
H	3.8472270	1.3503780	5.0058000
H	4.6374320	1.9056380	3.5281520
H	3.2710020	0.7714550	3.4338240
H	2.6418380	4.9319430	4.5095610
H	4.2639440	4.3440670	4.0969820
H	3.5077750	3.8611070	5.6246140
H	-3.4688240	1.2847740	3.8267350
H	-4.5893750	2.6638300	3.8613270
H	-3.8259040	2.1141520	5.3520730
H	-2.9292410	4.5181130	5.7252930
H	-3.7328780	5.0234430	4.2281600
H	-1.9984760	5.3237030	4.4507810
H	-1.6844190	4.2000710	2.1873080
H	-3.3814760	3.7368720	2.0769880
H	-2.1261210	2.4894640	1.9629660
H	2.2890870	1.9913230	8.5098960
H	1.7512360	0.3327190	8.1754770
H	1.4132620	1.0855800	9.7416770
H	-0.0915580	3.1166740	9.8977070
H	-1.1063360	3.5985930	8.5250560
H	0.6352770	3.9203480	8.4919000
H	-0.7998880	-0.1761490	8.2707640
H	-1.9803340	1.1442800	8.3138800
H	-0.9863870	0.8063030	9.7298660
76
Compound syn-2
Mo	-1.8953290	3.0242530	5.3644250
Mo	1.5835200	1.8953860	2.5150630
P	-0.5563780	1.8092770	3.9560080
O	-0.9809440	5.6853110	3.9812170
O	0.2313910	3.8267130	7.5287260
C	-1.3102010	4.6940030	4.5075630
C	-0.5429590	3.5298870	6.7048050
C	-3.6351450	1.3747420	5.8694050
H	-3.4137540	0.3158930	5.9065960
C	-3.5401780	2.2887410	6.9599660
H	-3.2577640	2.0379980	7.9741940
C	-3.9363340	3.5789640	6.4948320
H	-4.0025700	4.4802290	7.0892090
C	-4.2396390	3.4622510	5.1064840
H	-4.5831160	4.2612780	4.4623170
C	-4.0675500	2.0976130	4.7253380
H	-4.2384850	1.6861790	3.7390790
C	1.7337240	3.1095870	0.5434160
H	2.6272360	3.6729430	0.3122040
C	0.5847680	3.6122780	1.2134900
H	0.4288080	4.6129160	1.5903690
C	-0.3537790	2.5386520	1.2781190
H	-1.3599280	2.6265420	1.6611970
C	0.1964060	1.3797020	0.6469590
H	-0.2946090	0.4256320	0.5162190
C	1.4913490	1.7374800	0.1905960
H	2.1592890	1.1009460	-0.3683780
C	2.9491570	0.0860340	3.3050460
H	2.8902750	-0.9779990	3.1256140
C	2.4041040	0.6150050	4.4905320
C	2.4841070	2.0400730	4.7003710
H	1.9702340	2.4577470	5.5538620
C	3.2260100	2.9113850	3.8627420
C	3.8288530	2.2941680	2.7198800
H	4.3843100	2.9211470	2.0371530
C	3.7143450	0.9031180	2.4177660
C	1.9360960	-0.3721780	5.5875490
C	3.2056810	-1.1475480	6.0367230
H	2.9558150	-1.8215030	6.8648370
H	3.9856400	-0.4606070	6.3850140
H	3.6257090	-1.7533010	5.2264140
C	0.8961990	-1.3855570	5.0655820
H	0.6747750	-2.1219700	5.8473350
H	1.2545720	-1.9350110	4.1884150
H	-0.0381750	-0.8881970	4.7915720
C	1.3682180	0.3321000	6.8340310
H	0.4698540	0.9092710	6.6059340
H	2.1029180	1.0018630	7.2947190
H	1.1035010	-0.4239830	7.5824350
C	3.5890790	4.3501340	4.2673640
C	2.5447880	4.9724590	5.2123760
H	1.5547240	5.0050950	4.7493120
H	2.8392270	6.0010080	5.4507440
H	2.4616960	4.4360530	6.1614990
C	3.7280340	5.2768480	3.0408780
H	2.7908720	5.3239900	2.4773640
H	4.5287190	4.9651450	2.3607070
H	3.9722860	6.2912580	3.3754150
C	4.9528280	4.2834940	5.0013080
H	5.2666260	5.2871920	5.3123830
H	5.7361360	3.8688290	4.3554840
H	4.8867250	3.6567940	5.8978550
C	4.6070830	0.2285240	1.3523480
C	3.9312040	-0.9914160	0.6884330
H	3.7406120	-1.7974970	1.4039550
H	4.5909410	-1.4015570	-0.0845550
H	2.9773920	-0.7332790	0.2202770
C	5.0820880	1.2001240	0.2509200
H	4.2522240	1.6527810	-0.2993360
H	5.7011740	0.6563940	-0.4712790
H	5.7011900	2.0077940	0.6552320
C	5.8683570	-0.2727900	2.1069070
H	6.3998000	0.5587530	2.5830870
H	6.5587270	-0.7638430	1.4101230
H	5.6044630	-0.9946490	2.8875510
H	-1.2774460	0.7107970	3.3771400
76
Compound syn-2R
Mo	-2.5932880	1.5126820	4.2139070
Mo	1.8006640	2.8106200	3.2436020
P	-0.3575810	1.4443110	3.6729180
O	-3.5143570	3.7794100	2.2482630
O	-2.2592560	3.8972950	6.2219180
C	-3.1449030	2.9446810	2.9781150
C	-2.3814720	3.0113980	5.4669990
H	0.0615660	0.0819310	3.6403530
C	-2.8108590	-0.7610890	5.0924590
H	-1.9739510	-1.2755160	5.5465560
C	-3.7378750	0.0883320	5.7676020
H	-3.7351570	0.3136700	6.8261330
C	-4.7002860	0.5414590	4.8176450
H	-5.5518610	1.1757180	5.0237020
C	-4.3404790	-0.0002930	3.5474790
H	-4.8762370	0.1476400	2.6188380
C	-3.1833790	-0.8154140	3.7221920
H	-2.6775060	-1.3741410	2.9455440
C	1.3065120	4.0839050	1.3074560
H	1.6072310	3.7701630	0.3175560
C	2.0721020	4.8831140	2.2139060
H	3.0511170	5.2865010	2.0098860
C	1.2973390	5.1212330	3.3959030
H	1.5998180	5.7061000	4.2534840
C	0.0734030	4.4430520	3.2407730
H	-0.7347700	4.4138690	3.9557470
C	0.0787850	3.8010070	1.9443940
H	-0.7424740	3.2431610	1.5218900
C	2.6115600	0.7391240	4.0681640
H	2.0205800	-0.1437710	4.2595360
C	2.7306500	1.6916660	5.1299180
C	3.4821620	2.8678440	4.8386510
H	3.6320830	3.5941520	5.6255100
C	4.1856690	3.0195620	3.6085820
C	3.8780150	2.1192610	2.5475840
H	4.3112860	2.2928770	1.5724730
C	3.1352010	0.9115590	2.7588470
C	2.3019550	1.4113300	6.5839050
C	3.5924620	1.1991510	7.4183830
H	3.3357660	0.9594560	8.4571440
H	4.2220740	2.0959650	7.4292280
H	4.1909950	0.3718670	7.0186820
C	1.4448340	0.1372460	6.7118370
H	1.1765250	-0.0119520	7.7637910
H	1.9868070	-0.7584010	6.3855560
H	0.5154890	0.2157330	6.1399640
C	1.5047260	2.5951230	7.1731020
H	0.5694230	2.7500070	6.6281860
H	2.0726740	3.5316720	7.1436010
H	1.2646690	2.3943540	8.2241250
C	5.3116790	4.0709290	3.4886340
C	4.9889190	5.4203510	4.1677500
H	4.1530470	5.9406970	3.6929590
H	5.8649600	6.0758530	4.1053400
H	4.7523510	5.3047960	5.2298650
C	5.7511010	4.3332590	2.0328770
H	4.9361370	4.7023330	1.4017480
H	6.1594760	3.4328330	1.5619210
H	6.5439790	5.0890470	2.0227620
C	6.5234550	3.4432700	4.2336090
H	7.3913170	4.1110200	4.1718550
H	6.8026370	2.4799630	3.7926570
H	6.2979610	3.2769330	5.2924100
C	3.1517460	-0.1919310	1.6858800
C	2.2063990	-1.3590780	2.0290300
H	2.4921550	-1.8617570	2.9600470
H	2.2492490	-2.1084910	1.2306450
H	1.1683170	-1.0248010	2.1197280
C	2.7410530	0.3658330	0.3059480
H	1.7179630	0.7536200	0.3355030
H	2.7928790	-0.4279140	-0.4488600
H	3.3996220	1.1748820	-0.0287980
C	4.5953510	-0.7507330	1.6006710
H	5.3117270	0.0232210	1.3028020
H	4.6488460	-1.5590540	0.8614340
H	4.9187180	-1.1545300	2.5672370
76
Compound anti-2
Mo	-2.3454770	2.2140050	4.8263590
Mo	1.7139640	2.4341750	2.7078570
P	-0.5073080	1.5026500	3.6661950
O	-2.6572680	-0.5905410	6.1836700
O	-4.2741460	0.9453930	2.6964240
C	-2.5347350	0.4464660	5.6613480
C	-3.5448840	1.4043370	3.4814330
H	-0.5403380	0.1743160	3.1412300
C	-2.6745630	4.6454980	4.7988070
H	-2.6018050	5.2246620	3.8871870
C	-3.8711780	4.0759220	5.3236970
H	-4.8503710	4.1277080	4.8651330
C	-3.5606480	3.4369870	6.5499070
H	-4.2607870	2.9207200	7.1933920
C	-2.1590240	3.5881090	6.7814850
H	-1.6186060	3.2355100	7.6502880
C	-1.6120520	4.3426290	5.6976590
H	-0.5796020	4.6500720	5.5931230
C	2.0673390	3.8076350	0.8583210
H	3.0651540	3.9680970	0.4740770
C	1.4089720	4.6220280	1.8379630
H	1.8184900	5.4977920	2.3197310
C	0.1261970	4.0776000	2.0466010
H	-0.6237600	4.4401900	2.7332390
C	-0.0273590	2.9424390	1.1649350
H	-0.9258520	2.3533980	1.0483650
C	1.1624620	2.7899860	0.4203580
H	1.3460970	2.0540740	-0.3491710
C	2.5908350	0.3623650	3.3880600
H	2.1632340	-0.6156330	3.2254280
C	2.4247960	0.9850970	4.6636610
C	2.8367680	2.3302730	4.8098020
H	2.6396130	2.8456800	5.7371630
C	3.6579260	2.9688700	3.8210990
C	4.0047780	2.1969250	2.6688370
H	4.6206780	2.6626230	1.9124170
C	3.4265660	0.9248210	2.3733820
C	1.9905030	0.1715200	5.9045710
C	3.3361320	-0.3319870	6.5031360
H	3.1379710	-0.9302680	7.4004410
H	3.9865920	0.5026650	6.7870380
H	3.8811200	-0.9604380	5.7896380
C	1.1293450	-1.0679580	5.5870290
H	0.9424410	-1.6183380	6.5156080
H	1.6324840	-1.7589230	4.9022600
H	0.1588500	-0.8020100	5.1639660
C	1.2714240	1.0155800	6.9766070
H	0.3560290	1.4646710	6.5827060
H	1.9114560	1.8087360	7.3783940
H	0.9974140	0.3698740	7.8184220
C	4.4073300	4.2665370	4.1900590
C	3.5179380	5.2463970	4.9852760
H	2.6114140	5.5078720	4.4317260
H	4.0752950	6.1678130	5.1892200
H	3.2116740	4.8378180	5.9534260
C	4.9630340	5.0075480	2.9561820
H	4.1710610	5.2997190	2.2601910
H	5.6985640	4.4086460	2.4084450
H	5.4744930	5.9210650	3.2793680
C	5.6086880	3.8557740	5.0806620
H	6.1892550	4.7395830	5.3720110
H	6.2779040	3.1702410	4.5481870
H	5.2725810	3.3551010	5.9953070
C	3.9045230	0.0565170	1.1942280
C	2.7697470	-0.8270910	0.6338140
H	2.3998890	-1.5471240	1.3704320
H	3.1401780	-1.4046540	-0.2209200
H	1.9202270	-0.2229750	0.3012710
C	4.4758240	0.9012850	0.0366640
H	3.7387080	1.6119610	-0.3505370
H	4.7686390	0.2416790	-0.7877310
H	5.3712530	1.4591940	0.3317460
C	5.0350600	-0.8601440	1.7276630
H	5.8669600	-0.2692070	2.1282450
H	5.4259500	-1.4937760	0.9222750
H	4.6710610	-1.5147230	2.5271490
76
Compound anti-2R
Mo	-2.5876040	2.0292750	3.0653650
Mo	1.8696570	2.6504570	4.3496170
P	-0.3804250	1.5854090	3.5995360
O	-3.4815820	-0.4743430	4.7217890
O	-2.3652370	-0.0668190	0.7533040
C	-3.1225720	0.4509510	4.1080060
C	-2.4289470	0.7075810	1.6258100
H	-0.0843210	0.2010720	3.4962210
C	-4.3834050	3.3930140	3.9276010
H	-4.8876380	3.1212150	4.8459040
C	-3.2790290	4.2864490	3.8156420
H	-2.7978830	4.8049850	4.6345370
C	-2.9438120	4.3971520	2.4383210
H	-2.1612790	5.0141310	2.0148020
C	-3.8401220	3.5727840	1.6985160
H	-3.8553380	3.4610830	0.6221240
C	-4.7485100	2.9666560	2.6154180
H	-5.5738180	2.3155710	2.3609430
C	1.6152150	5.0017780	4.3773650
H	2.0473230	5.6215810	3.6039860
C	2.2564170	4.5869640	5.5889320
H	3.2488610	4.8675880	5.9041530
C	1.3430550	3.7954080	6.3548930
H	1.5281460	3.3673070	7.3301340
C	0.1526630	3.6923870	5.6024380
H	-0.7456440	3.1732040	5.9008410
C	0.3245070	4.4362410	4.3728190
H	-0.4148480	4.5367200	3.5930570
C	2.5206760	0.5600520	3.4207920
H	1.8582610	-0.2323140	3.1071890
C	2.9370510	0.5735910	4.7775730
C	3.7882180	1.6655950	5.1484000
H	4.1466050	1.7154430	6.1671630
C	4.2836730	2.6037810	4.1972930
C	3.6870130	2.6236560	2.9029620
H	3.9898520	3.3812650	2.1932700
C	2.8438840	1.5656430	2.4552820
C	2.7257000	-0.5996100	5.7513420
C	4.0799960	-1.3385760	5.9036280
H	3.9707590	-2.1998950	6.5734670
H	4.8533050	-0.6844220	6.3224510
H	4.4385500	-1.7069920	4.9353900
C	1.6817650	-1.6091840	5.2365240
H	1.5596100	-2.4121960	5.9719150
H	1.9893890	-2.0779640	4.2950090
H	0.7035070	-1.1419410	5.0876970
C	2.2628480	-0.0990320	7.1367250
H	1.2945970	0.4057180	7.0611160
H	2.9763870	0.5996380	7.5878160
H	2.1601410	-0.9469220	7.8242250
C	5.4983580	3.5100120	4.4992240
C	5.8290940	3.6082840	6.0032050
H	5.0028290	4.0150020	6.5953030
H	6.6918340	4.2685390	6.1437250
H	6.0976140	2.6343800	6.4258630
C	5.3795490	4.9356430	3.9163880
H	4.5621400	5.5059910	4.3654490
H	5.2289690	4.9300360	2.8325350
H	6.3092310	5.4838030	4.1068110
C	6.7009970	2.8118650	3.8040560
H	7.6242630	3.3724400	3.9943750
H	6.5565440	2.7539100	2.7199370
H	6.8375420	1.7923600	4.1811300
C	2.5237710	1.4397410	0.9518260
C	1.5816320	0.2608090	0.6408190
H	2.0149520	-0.7007510	0.9401220
H	1.4082320	0.2138880	-0.4399080
H	0.6062040	0.3701530	1.1220660
C	1.8826000	2.7341570	0.4069520
H	0.9178670	2.9179460	0.8889850
H	1.7212220	2.6434000	-0.6738810
H	2.5183510	3.6116770	0.5709440
C	3.8616570	1.1807890	0.2100400
H	4.5619710	2.0156880	0.3255790
H	3.6778910	1.0453930	-0.8623350
H	4.3521780	0.2747700	0.5851280
79
Compound anti-3
Mo	-2.2338420	2.2511000	4.8958190
Mo	1.6716240	2.3471230	2.6458940
P	-0.5742230	1.3996330	3.5765550
O	-2.8608540	-0.5707970	6.1035740
O	-4.3829590	1.4079000	2.7714010
C	-2.6246780	0.4753170	5.6398650
C	-3.5728830	1.7052940	3.5572840
C	-2.2764810	4.6993940	4.9976600
H	-2.1891510	5.3114260	4.1092060
C	-3.5001490	4.2483890	5.5746470
H	-4.4914510	4.4323550	5.1807020
C	-3.1954860	3.5228950	6.7522090
H	-3.9124560	3.0571860	7.4155620
C	-1.7754360	3.5022790	6.9019340
H	-1.2327170	3.0517930	7.7225780
C	-1.2068520	4.2372300	5.8162430
H	-0.1539950	4.4281480	5.6553870
C	2.0268740	3.6156330	0.7279260
H	3.0245830	3.7398060	0.3304160
C	1.3892940	4.4927160	1.6671730
H	1.8197360	5.3834490	2.1002060
C	0.0967510	3.9899820	1.9104380
H	-0.6428200	4.3997850	2.5811720
C	-0.0804710	2.8135160	1.0939250
H	-0.9975910	2.2494250	1.0035090
C	1.1001120	2.5948300	0.3480070
H	1.2617620	1.8188940	-0.3866780
C	2.6323040	0.3275930	3.3976350
H	2.2889460	-0.6845430	3.2459960
C	2.3896790	0.9575890	4.6564730
C	2.7131450	2.3268180	4.7898890
H	2.4564620	2.8461090	5.7002960
C	3.5374540	2.9948740	3.8195660
C	3.9740210	2.2233850	2.6989080
H	4.5941310	2.7098860	1.9590510
C	3.4690920	0.9220090	2.4004170
C	1.9759730	0.1276520	5.8937370
C	3.3302280	-0.4056390	6.4444990
H	3.1521140	-0.9911500	7.3543520
H	4.0114560	0.4150870	6.6951450
H	3.8318260	-1.0530740	5.7164270
C	1.0779660	-1.0886810	5.5917600
H	0.9581410	-1.6770520	6.5083360
H	1.5111740	-1.7567420	4.8401700
H	0.0809640	-0.7881270	5.2644640
C	1.3017480	0.9659770	6.9973260
H	0.3886590	1.4419500	6.6299960
H	1.9692070	1.7354630	7.4005530
H	1.0285750	0.3103410	7.8317420
C	4.2071190	4.3321950	4.2003900
C	3.2223320	5.3002910	4.8902190
H	2.3631140	5.5251000	4.2519590
H	3.7325360	6.2415580	5.1250970
H	2.8400610	4.8997850	5.8345480
C	4.8324310	5.0510560	2.9866560
H	4.0950150	5.2660400	2.2073040
H	5.6455120	4.4703800	2.5376310
H	5.2630920	6.0055210	3.3091990
C	5.3504520	4.0008700	5.1946510
H	5.8782190	4.9159940	5.4897380
H	6.0798580	3.3188810	4.7427400
H	4.9635870	3.5261510	6.1029780
C	4.0367170	0.0619130	1.2548810
C	2.9836210	-0.9194530	0.6979920
H	2.6726100	-1.6622760	1.4394190
H	3.4052320	-1.4716420	-0.1496890
H	2.0887260	-0.3901100	0.3567050
C	4.5630440	0.9142990	0.0817250
H	3.7732880	1.5332730	-0.3553420
H	4.9444730	0.2552020	-0.7061200
H	5.3908520	1.5675050	0.3782310
C	5.2224720	-0.7508420	1.8342240
H	6.0031490	-0.0874540	2.2242160
H	5.6704210	-1.3819150	1.0569890
H	4.8948110	-1.4020060	2.6521270
C	-0.8540070	-0.2143160	2.6650170
H	-0.0036940	-0.8925110	2.7811750
H	-1.7602710	-0.7024710	3.0359190
H	-0.9706900	-0.0221810	1.5915580
79
Compound syn-3
Mo	-2.1809980	2.4855850	4.9964990
Mo	1.6721540	2.2574700	2.5222800
P	-0.6079150	1.5828510	3.5823170
O	-2.3537010	5.2853650	3.5904080
O	-0.0863750	4.0487310	6.7161550
C	-2.2725720	4.2348230	4.0956360
C	-0.8541820	3.4551490	6.0596600
C	-3.3210760	0.4719920	5.8032530
H	-2.8212120	-0.4875200	5.8374540
C	-3.3193500	1.4513730	6.8417240
H	-2.8339450	1.3548100	7.8040980
C	-4.1205420	2.5508320	6.4138760
H	-4.3411840	3.4413670	6.9868030
C	-4.5835390	2.2602680	5.0966730
H	-5.2221830	2.8934300	4.4943550
C	-4.1046030	0.9696800	4.7274520
H	-4.3056830	0.4615380	3.7934850
C	2.1252000	3.3523130	0.5159200
H	3.1381630	3.4240630	0.1468180
C	1.4758530	4.3232360	1.3459210
H	1.9126120	5.2381550	1.7178360
C	0.1654460	3.8749940	1.5837150
H	-0.5840560	4.3824950	2.1698010
C	-0.0099130	2.6283730	0.8747200
H	-0.9347180	2.0741060	0.8067990
C	1.1892220	2.3190520	0.1933530
H	1.3590570	1.4776970	-0.4631700
C	2.6704880	0.2692960	3.3534440
H	2.4194920	-0.7702840	3.2013630
C	2.3371950	0.8874130	4.5853550
C	2.5568150	2.2864780	4.7168930
H	2.1762360	2.8029850	5.5849850
C	3.4247650	2.9908410	3.8145370
C	3.9711010	2.2340460	2.7337750
H	4.6197770	2.7455730	2.0360140
C	3.5255540	0.9179310	2.3981000
C	1.9363390	0.0141000	5.7990530
C	3.2812840	-0.6324700	6.2413850
H	3.1216950	-1.2267790	7.1490840
H	4.0350120	0.1309700	6.4638320
H	3.6859730	-1.2940780	5.4677530
C	0.9393980	-1.1184810	5.4854110
H	0.8519310	-1.7708790	6.3621230
H	1.2580110	-1.7471950	4.6477510
H	-0.0529790	-0.7203530	5.2633360
C	1.3890950	0.8227640	6.9887640
H	0.4671300	1.3463180	6.7295090
H	2.1133990	1.5555350	7.3589880
H	1.1704350	0.1377670	7.8163500
C	3.9878590	4.3637670	4.2334920
C	2.8782680	5.3163280	4.7276350
H	2.1620380	5.5437510	3.9332490
H	3.3273760	6.2583550	5.0641930
H	2.3108130	4.9062630	5.5675450
C	4.7595840	5.0554430	3.0908670
H	4.1397830	5.1958340	2.1992200
H	5.6559220	4.4957860	2.8001620
H	5.0924130	6.0453040	3.4221670
C	4.9849990	4.1148540	5.3949710
H	5.4490510	5.0584020	5.7066330
H	5.7837230	3.4283050	5.0899990
H	4.4818970	3.6831360	6.2666690
C	4.2160900	0.0684380	1.3092390
C	3.2731510	-1.0068360	0.7276880
H	2.9906760	-1.7604850	1.4696710
H	3.7778770	-1.5369240	-0.0881600
H	2.3547430	-0.5612560	0.3331970
C	4.7514040	0.9110740	0.1332930
H	3.9427710	1.4025140	-0.4153050
H	5.2781310	0.2572160	-0.5710320
H	5.4679000	1.6746400	0.4540610
C	5.4211680	-0.6366970	1.9831620
H	6.1343550	0.0946120	2.3805510
H	5.9500330	-1.2683620	1.2589280
H	5.0953180	-1.2730460	2.8134060
C	-1.0416280	-0.0822670	2.8112850
H	-0.1817200	-0.7579460	2.8165190
H	-1.8806310	-0.5556240	3.3309770
H	-1.3306250	0.0667340	1.7636970
90
Compound 5-mod
Mo	-2.5496040	1.9468850	4.7197790
Mo	1.9074330	2.8541880	3.0855800
P	-0.3149250	1.4620450	3.5795340
O	-1.0549800	4.4693950	5.8434900
O	-1.6123630	-0.5484030	6.3655920
C	-1.5938880	3.4925990	5.4737650
C	-1.9368060	0.4269270	5.8019090
H	0.1159040	0.1693080	3.9544570
C	-4.6096530	0.9481990	4.0092800
H	-4.9985950	0.0742840	4.5147670
C	-4.9058430	2.3063680	4.3427680
H	-5.5961040	2.6362320	5.1073300
C	-4.2242540	3.1498210	3.4176540
H	-4.2622050	4.2312720	3.3995920
C	-3.4831840	2.3209540	2.5385140
H	-2.8801270	2.6585170	1.7057490
C	-3.7245470	0.9518390	2.8988650
H	-3.3302840	0.0806090	2.3931970
C	1.8818440	4.2440380	1.1823560
H	2.6066100	4.1076850	0.3923880
C	2.0486250	5.0648230	2.3498610
H	2.9121090	5.6728520	2.5738870
C	0.8634460	4.9960080	3.1363900
H	0.6569390	5.5154780	4.0601500
C	-0.0110760	4.1041840	2.4654240
H	-1.0101020	3.8617040	2.7991230
C	0.6064600	3.6430320	1.2504020
H	0.1715310	2.9742240	0.5210860
C	2.7161020	0.9458890	4.2287680
H	2.1227200	0.1319810	4.6188660
C	2.9200100	2.0756160	5.0789640
C	3.6941980	3.1412770	4.5208400
H	3.9009650	4.0037040	5.1368250
C	4.3205120	3.0350470	3.2476500
C	3.8976670	1.9798080	2.3879340
H	4.2805890	1.9409480	1.3767440
C	3.1495090	0.8565290	2.8753380
C	2.6237040	2.0549170	6.5899910
C	3.9263280	1.6110990	7.3046520
H	3.7703000	1.5689800	8.3893610
H	4.7487640	2.3094990	7.1091770
H	4.2424200	0.6158190	6.9702060
C	1.5050510	1.0617520	6.9527960
H	1.3308750	1.0864090	8.0340150
H	1.7587030	0.0276700	6.6951440
H	0.5636110	1.3224680	6.4633630
C	2.2122780	3.4474700	7.1131710
H	1.3187860	3.8161850	6.6018270
H	3.0090390	4.1914140	6.9986520
H	1.9914500	3.3836990	8.1848700
C	5.4697570	3.9785970	2.8263060
C	5.5980330	5.2215410	3.7308300
H	4.6914800	5.8360940	3.7334870
H	6.4213280	5.8492040	3.3724550
H	5.8254760	4.9517250	4.7673490
C	5.4076680	4.4460990	1.3560620
H	4.5755080	5.1313740	1.1746400
H	5.3221330	3.6111300	0.6534550
H	6.3315070	4.9806470	1.1071070
C	6.7611190	3.1317770	3.0046360
H	7.6450440	3.7395530	2.7762660
H	6.7645350	2.2633520	2.3370790
H	6.8549090	2.7665410	4.0331940
C	3.0953160	-0.4317680	2.0304610
C	2.2431010	-1.5356770	2.6856430
H	2.6326540	-1.8277580	3.6673890
H	2.2580750	-2.4294770	2.0517120
H	1.1992990	-1.2322990	2.8054420
C	2.5282240	-0.1520540	0.6219410
H	1.4920790	0.1952260	0.6826880
H	2.5541570	-1.0666960	0.0172300
H	3.1062730	0.6099290	0.0873490
C	4.5420520	-0.9745260	1.8967600
H	5.1961230	-0.2678600	1.3738900
H	4.5454360	-1.9135970	1.3303190
H	4.9799680	-1.1724080	2.8819860
Sn	-3.4655840	2.3581720	7.3993130
H	-0.6711190	1.0775050	2.2557620
C	-1.9282420	2.2273930	8.9130460
H	-1.1557140	2.9845530	8.7435870
H	-2.3531240	2.3878800	9.9106760
H	-1.4532420	1.2413340	8.8958300
C	-4.3890950	4.3063780	7.6439840
H	-5.2631900	4.4261120	6.9944270
H	-4.7164350	4.4458700	8.6809910
H	-3.6735820	5.0984720	7.4007420
C	-4.9712600	0.8847540	7.9199000
H	-5.3281370	1.0474870	8.9436630
H	-5.8360300	0.9354890	7.2489840
H	-4.5515950	-0.1248490	7.8604180
93
Compound P-mod
Mo	-2.3885210	2.2127730	5.2193440
Mo	1.6562510	2.0887220	2.6783160
P	-0.7116750	1.0646830	3.6143710
O	-2.3909920	-0.6181830	6.5714460
O	-4.0488340	1.9925320	2.5751380
C	-2.4303440	0.4193960	6.0226750
C	-3.4602100	2.0226400	3.5902380
C	-1.6375340	4.4884920	5.0392560
H	-1.4661070	4.9619660	4.0822270
C	-2.8611500	4.4840690	5.7653380
H	-3.7883420	4.9480280	5.4575810
C	-2.6364850	3.7976410	7.0026470
H	-3.3550340	3.6735840	7.8014100
C	-1.2713700	3.3914680	7.0412600
H	-0.7933340	2.8520610	7.8481130
C	-0.6662410	3.7943380	5.8246710
H	0.3522400	3.6001870	5.5221210
C	1.9567540	3.6397050	0.9577460
H	2.9193980	4.0937460	0.7761940
C	0.9265460	4.1695280	1.7977820
H	0.9669110	5.0886470	2.3641830
C	-0.1612650	3.2718620	1.7251200
H	-1.1081820	3.3893740	2.2338730
C	0.1728230	2.2130020	0.7975600
H	-0.4685940	1.3961130	0.5032550
C	1.4685590	2.4556370	0.3171280
H	2.0022210	1.8552350	-0.4042640
C	2.8557690	0.1784340	3.4235380
H	2.6547720	-0.8724570	3.2763150
C	2.6030490	0.7625660	4.6916170
C	2.7162500	2.1701120	4.8129490
H	2.4360010	2.6384110	5.7452180
C	3.4443370	2.9440060	3.8455520
C	3.9605000	2.2317990	2.7206390
H	4.5260580	2.7837140	1.9832940
C	3.5910320	0.8877970	2.4099760
C	2.3874470	-0.0897320	5.9620860
C	3.6976710	0.1053260	6.7813780
H	3.6672750	-0.5311430	7.6735640
H	3.8210720	1.1419970	7.1104970
H	4.5807330	-0.1735960	6.1953660
C	2.2722850	-1.5997890	5.6715450
H	2.1345600	-2.1380960	6.6155070
H	3.1847590	-1.9883670	5.2051650
H	1.4280050	-1.8478570	5.0267300
C	1.2064970	0.3720810	6.8356400
H	0.2446100	0.2522320	6.3372040
H	1.3016420	1.4234440	7.1252100
H	1.1817900	-0.2187000	7.7585700
C	3.9734880	4.3403160	4.2433080
C	2.9411280	5.1487150	5.0562870
H	2.0044400	5.2731130	4.5048750
H	3.3439500	6.1443270	5.2740940
H	2.7063250	4.6845310	6.0191010
C	4.3950170	5.2013050	3.0347520
H	3.5428140	5.4552020	2.3980950
H	5.1607720	4.7191430	2.4178170
H	4.8253150	6.1421990	3.3953950
C	5.2284000	4.1048750	5.1237130
H	5.6508520	5.0630320	5.4495310
H	6.0037450	3.5628310	4.5700620
H	4.9840700	3.5214060	6.0180660
C	4.2613710	0.0869080	1.2745700
C	3.2670070	-0.8682510	0.5812250
H	2.8270370	-1.5863190	1.2803260
H	3.7863380	-1.4454080	-0.1926880
H	2.4454500	-0.3217880	0.1096240
C	4.9021400	0.9977380	0.2068880
H	4.1798240	1.6855280	-0.2435150
H	5.3177460	0.3807600	-0.5973970
H	5.7280830	1.5901410	0.6158850
C	5.3970860	-0.7552780	1.9125020
H	6.1193700	-0.1139620	2.4307840
H	5.9354570	-1.3159590	1.1389500
H	5.0040640	-1.4752600	2.6381300
Sn	-5.0814140	1.5952610	5.9757260
H	-1.3818080	1.0313980	2.3734310
C	-5.8975880	-0.1349200	4.9707160
H	-5.3130840	-1.0286350	5.2133050
H	-6.9353590	-0.3109930	5.2765030
H	-5.8769380	0.0047160	3.8852510
C	-5.2722970	1.2007780	8.1020460
H	-5.0330630	2.0842460	8.7045210
H	-6.2991480	0.8993000	8.3402970
H	-4.5991650	0.3907910	8.4006570
C	-6.4150820	3.2546720	5.5485190
H	-7.4500980	2.9777640	5.7811200
H	-6.1628060	4.1394340	6.1437360
H	-6.3641650	3.5267550	4.4890780
C	-0.6815350	-0.8049480	3.7393210
H	-0.4275060	-1.1462860	4.7417710
H	-1.6901960	-1.1682830	3.5181250
H	0.0197060	-1.2325980	3.0159750
91
Compound 7-mod
Mo	-0.1857360	2.5635110	9.9352480
Mo	-3.9781040	-0.4097410	10.1949400
Sn	1.0547650	5.0902310	9.3515580
P	-2.5583840	1.7700960	9.6027750
O	-0.6758200	3.1882350	6.9018010
O	-1.6503260	4.7961250	11.5879080
C	-0.5097730	3.0096400	8.0478350
C	-1.1132810	3.9901280	10.9245940
C	-3.7110360	3.1400650	9.0876870
H	-3.3782140	3.5534480	8.1301070
H	-3.6600290	3.9377610	9.8322580
H	-4.7455290	2.7981250	9.0076250
C	1.0500060	0.5095930	9.7175760
H	0.8924750	-0.1602190	8.8832130
C	1.9798830	1.5847090	9.7554050
H	2.6546670	1.8710460	8.9602500
C	1.9020940	2.1907100	11.0517810
H	2.5240540	2.9965850	11.4170720
C	0.9307080	1.4798820	11.8130490
H	0.6486100	1.6888550	12.8360610
C	0.3901080	0.4626260	10.9851920
H	-0.3929990	-0.2297500	11.2656250
C	-2.9201040	0.4585410	8.4363740
C	-2.2806650	-0.8255930	8.6576210
H	-1.2591770	-0.9796730	8.9689720
C	-3.2451460	-1.8268450	8.4083510
H	-3.0908480	-2.8943730	8.4933130
C	-4.4624510	-1.1970830	7.9949020
H	-5.3695380	-1.7167370	7.7147210
C	-4.2698610	0.2058910	7.9785360
H	-4.9952020	0.9487310	7.6820230
C	-4.0295440	-2.0061370	11.8488700
C	-5.3335640	-1.9509400	11.2714130
H	-5.7100200	-2.8384070	10.7813170
C	-6.0689210	-0.7404640	11.1185820
C	-5.5141690	0.4379400	11.7244170
H	-6.0798660	1.3568180	11.6859900
C	-4.3211190	0.3828620	12.4987560
C	-3.5383550	-0.7998160	12.4603620
H	-2.5979460	-0.8324410	12.9901010
C	-3.2971370	-3.3387350	12.1018190
C	-3.4924920	-3.7051060	13.5953680
H	-3.0534730	-2.9486510	14.2547500
H	-3.0139100	-4.6662690	13.8190680
H	-4.5568490	-3.7901410	13.8433130
C	-1.7871280	-3.2219700	11.8068820
H	-1.6095560	-2.9747110	10.7559050
H	-1.2891330	-4.1735590	12.0274440
H	-1.3027190	-2.4535310	12.4177890
C	-3.8673780	-4.4930400	11.2530030
H	-4.9064580	-4.7221530	11.5140670
H	-3.2824240	-5.4022070	11.4308200
H	-3.8239740	-4.2735870	10.1808720
C	-7.5169850	-0.7148890	10.5908870
C	-8.4550890	-0.5905780	11.8190880
H	-8.2807500	0.3434030	12.3639820
H	-8.3010490	-1.4212300	12.5175120
H	-9.5044190	-0.6049330	11.5004740
C	-7.8922940	-2.0061640	9.8366780
H	-8.9124490	-1.9187780	9.4467330
H	-7.8702000	-2.8861710	10.4889020
H	-7.2267380	-2.1915630	8.9868090
C	-7.7628160	0.4824560	9.6489050
H	-7.1493720	0.4057100	8.7463550
H	-7.5374750	1.4413350	10.1259100
H	-8.8166900	0.5069770	9.3472260
C	-3.9345610	1.5519000	13.4268290
C	-4.4463180	2.9186030	12.9303690
H	-4.1148500	3.7045150	13.6169750
H	-5.5398660	2.9644490	12.8931920
H	-4.0547220	3.1612250	11.9405050
C	-2.4152700	1.6553400	13.6642380
H	-1.8731010	1.7914460	12.7251400
H	-2.0156420	0.7731210	14.1764880
H	-2.2043370	2.5195840	14.3036840
C	-4.6244970	1.2379810	14.7826280
H	-4.2735810	0.2862190	15.1971880
H	-5.7131700	1.1782440	14.6718470
H	-4.3992970	2.0291260	15.5079100
C	-0.2802380	6.5184760	8.4348850
H	0.2457000	7.4543750	8.2140430
H	-0.6857020	6.1224370	7.4985790
H	-1.1163030	6.7456640	9.1043900
C	1.8352150	6.0395750	11.1383320
H	2.2257000	7.0345330	10.8943630
H	1.0441580	6.1556050	11.8858270
H	2.6493290	5.4597700	11.5870230
C	2.7337960	4.8292270	8.0038830
H	3.1491880	5.8054060	7.7275270
H	3.5351110	4.2420840	8.4658670
H	2.4169990	4.3206510	7.0876090
88
M1-mod
Mo	-3.5957540	0.7124020	0.2571410
Mo	1.1619020	-0.1289220	-0.4245310
P	-1.4330230	-0.9805140	0.0476560
O	-6.6680780	0.2852090	-0.2590420
O	-3.5697390	-0.2283040	-2.7442540
C	-5.5285420	0.3699690	-0.0280090
C	-3.5404180	0.0589610	-1.6192590
C	-2.0196730	2.4358100	0.8604160
H	-0.9648160	2.2098290	0.8929590
C	-2.9411730	2.3293290	1.9399350
H	-2.6994550	2.0371000	2.9522260
C	-4.2354240	2.6644820	1.4567770
H	-5.1449950	2.6987850	2.0414890
C	-4.1155830	2.9819320	0.0630150
H	-4.9152120	3.3148360	-0.5852940
C	-2.7434780	2.8404180	-0.3005100
H	-2.3225900	3.0500930	-1.2743080
C	-0.6477990	-0.7591200	-1.5445270
C	-0.2938070	0.5370410	-2.1030830
H	-0.8803310	1.4384460	-2.0189590
C	0.9551130	0.4011510	-2.7474300
H	1.5084420	1.1851770	-3.2488050
C	1.3694350	-0.9671310	-2.6484380
H	2.2803170	-1.3738990	-3.0665900
C	0.3799880	-1.6940590	-1.9449050
H	0.3968910	-2.7480730	-1.7044690
C	1.6464920	1.2068510	1.4240520
H	1.0504380	1.9672060	1.9077700
C	2.5176400	1.5953920	0.3527970
C	3.3504930	0.5758640	-0.1912470
H	3.9753060	0.8266580	-1.0371770
C	3.2662200	-0.7957460	0.1962600
C	2.3975280	-1.1190740	1.2967050
H	2.3763270	-2.1347680	1.6615220
C	1.6545000	-0.1202920	1.9624380
C	2.7269180	3.0827220	0.0112060
C	3.4666260	3.2774600	-1.3281410
H	4.4867770	2.8795470	-1.3005650
H	3.5449900	4.3473490	-1.5517960
H	2.9321830	2.7999380	-2.1564930
C	1.3898090	3.8462620	-0.0730870
H	0.7437470	3.4172060	-0.8456390
H	1.5761470	4.8978410	-0.3216270
H	0.8412220	3.8330770	0.8738430
C	3.5921440	3.7033640	1.1371370
H	3.0889560	3.6363610	2.1080490
H	3.7910020	4.7622660	0.9304450
H	4.5554330	3.1871670	1.2220840
C	4.2807800	-1.8507100	-0.2919330
C	5.0507870	-1.3958010	-1.5483870
H	5.6744990	-0.5167930	-1.3514610
H	4.3798870	-1.1576630	-2.3803070
H	5.7192570	-2.1986530	-1.8792460
C	5.3162020	-2.0548620	0.8446470
H	6.0882540	-2.7701940	0.5353300
H	4.8432170	-2.4420470	1.7535700
H	5.8105960	-1.1103190	1.0995150
C	3.6065040	-3.2050610	-0.5974160
H	2.9016470	-3.1199540	-1.4290710
H	3.0571030	-3.5990760	0.2631970
H	4.3679780	-3.9465820	-0.8677610
C	0.9475510	-0.4430390	3.2947260
C	1.9693590	-0.0950930	4.4095860
H	2.2429600	0.9659120	4.3817460
H	2.8878810	-0.6829310	4.3020080
H	1.5409090	-0.3100010	5.3964040
C	-0.3262440	0.3922900	3.5220520
H	-0.7752610	0.1195660	4.4845770
H	-1.0614670	0.2066890	2.7352420
H	-0.1175600	1.4670510	3.5610930
C	0.5688690	-1.9333560	3.4183560
H	0.0045110	-2.0936400	4.3440510
H	1.4498020	-2.5822890	3.4677420
H	-0.0538410	-2.2537190	2.5778070
Sn	-4.4776240	-2.0650250	1.3606610
H	-3.5152900	-0.3858650	1.6617680
C	-4.8348450	-3.1633620	-0.4497510
H	-5.1296760	-4.1908130	-0.2075830
H	-5.6332400	-2.6965650	-1.0333000
H	-3.9247900	-3.1912270	-1.0546610
C	-6.2998010	-1.7827780	2.4728330
H	-6.1162830	-1.1607060	3.3552540
H	-7.0723900	-1.3045680	1.8656930
H	-6.6777710	-2.7532810	2.8143500
C	-3.1423620	-3.1688000	2.6348540
H	-3.6111540	-4.1242580	2.8981930
H	-2.1959600	-3.3688730	2.1286390
H	-2.9384450	-2.6182700	3.5582730
14
HSnMe3
Sn	0.0317370	-0.3329020	0.0000020
H	0.6082760	-1.9635740	0.0000100
C	0.7643240	0.6537370	-1.7660520
H	0.4195170	1.6921740	-1.8026940
H	1.8588620	0.6578970	-1.7835500
H	0.4118310	0.1461660	-2.6696340
C	-2.1195420	-0.3658310	-0.0000050
H	-2.5006100	-0.8834130	-0.8861400
H	-2.5006160	-0.8834200	0.8861230
H	-2.5240250	0.6515110	-0.0000030
C	0.7643120	0.6537490	1.7660550
H	0.4117630	0.1462200	2.6696390
H	1.8588490	0.6578540	1.7835910
H	0.4195550	1.6922040	1.8026580