30
C6Me6 in toluene
C          1.13800        0.81810        0.01410
C          1.27750       -0.57650       -0.01210
C         -1.13800       -0.81810       -0.01420
C         -0.13940        1.39520       -0.00970
C         -1.27760        0.57660        0.01220
C         -0.29140        2.89830       -0.08600
H         -0.35850        3.35810        0.90720
H         -1.18950        3.18120       -0.63660
H          0.55020        3.36070       -0.60270
C          0.13940       -1.39510        0.00970
C          0.29120       -2.89830        0.08610
H          0.35840       -3.35810       -0.90710
H         -0.55050       -3.36060        0.60250
H          1.18920       -3.18130        0.63680
C         -2.65570        1.19540        0.08570
H         -3.34700        0.56210        0.64330
H         -3.08850        1.35670       -0.90900
H         -2.63590        2.15990        0.59380
C          2.65580       -1.19530       -0.08560
H          2.63600       -2.15980       -0.59360
H          3.08860       -1.35640        0.90900
H          3.34700       -0.56210       -0.64340
C         -2.36620       -1.69840       -0.08530
H         -2.74100       -1.96300        0.91070
H         -2.16210       -2.62950       -0.61520
H         -3.18070       -1.20720       -0.61910
C          2.36630        1.69820        0.08520
H          3.18080        1.20680        0.61880
H          2.16250        2.62930        0.61530
H          2.74100        1.96290       -0.91080
59
CAAC in toluene
N         -0.07020       -0.08580        0.16810
C         -2.03960        1.34150       -0.18040
C          0.77250       -0.10940       -0.83060
C          2.85870        1.14590       -0.46420
H          2.77820        1.38370       -1.53090
H          2.32700        1.93910        0.07160
C         -1.48860        0.05720       -0.05560
C         -3.42110        1.45000       -0.33190
H         -3.87100        2.43160       -0.43170
C         -0.21930       -1.22990        2.41580
H         -1.28540       -1.01670        2.52910
H          0.22640       -1.24600        3.41390
H         -0.10260       -2.22580        1.98690
C          2.16040       -0.21330       -0.22550
C         -2.27670       -1.09600       -0.18660
C         -1.17600        2.58640       -0.29370
H         -0.17150        2.33510        0.03980
C          2.95920       -1.31560       -0.94170
H          2.48200       -2.28560       -0.76340
H          2.90410       -1.13220       -2.02050
C          5.09620        0.00310       -0.75110
H          6.13540       -0.01860       -0.40820
H          5.12180        0.19720       -1.83100
C          4.42370       -1.34770       -0.50440
H          4.48820       -1.59530        0.56320
H          4.95400       -2.14000       -1.04150
C          4.33340        1.13180       -0.05660
H          4.78690        2.09900       -0.29420
H          4.42030        1.00770        1.02990
C         -3.65290       -0.93620       -0.33710
H         -4.28290       -1.81270       -0.44080
C         -1.66740       -2.48280       -0.30780
H         -0.62610       -2.42620        0.00650
C         -4.22670        0.32400       -0.38450
H         -5.29990        0.42930       -0.49940
C          0.48440       -0.16310        1.58030
C          0.34710        1.18380        2.29390
H          0.90630        1.97500        1.79210
H          0.74190        1.09050        3.30910
H         -0.69980        1.48780        2.37100
C         -1.66950        3.75240        0.56440
H         -0.94360        4.57030        0.53470
H         -1.80290        3.45800        1.60900
H         -2.62230        4.15140        0.20360
C          1.94600       -0.52340        1.27610
H          2.10790       -1.58960        1.46020
H          2.62650        0.02280        1.93210
C         -1.05620        2.98780       -1.76920
H         -2.03430        3.24130       -2.19040
H         -0.63240        2.16710       -2.35320
H         -0.40360        3.86010       -1.87650
C         -2.36400       -3.52790        0.56540
H         -3.38890       -3.71920        0.23380
H         -2.40430       -3.21510        1.61230
H         -1.82530       -4.47890        0.51590
C         -1.65320       -2.90380       -1.78270
H         -1.17420       -3.88140       -1.89710
H         -1.09820       -2.17800       -2.38240
H         -2.66920       -2.97520       -2.18430
32
SM in toluene
C         -0.56230        0.69010        0.99930
C         -0.55690       -0.69410        1.00070
C          1.66340       -0.66520       -0.16470
C          0.24590        1.20980       -0.17510
C          1.65990        0.67230       -0.16290
C          0.02050        2.65290       -0.56740
H         -1.04360        2.88820       -0.64360
H          0.46370        2.84900       -1.54680
H          0.46910        3.35240        0.14620
C          0.25180       -1.20910       -0.17610
C          0.03030       -2.65240       -0.56950
H          0.49650       -3.35110        0.13340
H          0.45770       -2.84190       -1.55730
H         -1.03360       -2.89410       -0.62690
C          2.81950        1.60660       -0.01340
H          3.77580        1.08150       -0.04620
H          2.76860        2.14580        0.94000
H          2.82780        2.36230       -0.80550
C         -1.46780       -1.56590        1.80810
H         -0.99850       -2.52940        2.01480
H         -2.40310       -1.75810        1.27170
H         -1.72270       -1.09860        2.76080
C          2.82770       -1.59420       -0.02070
H          3.78180       -1.06570       -0.06310
H          2.83280       -2.35180       -0.81100
H          2.78650       -2.13140        0.93440
C         -1.48290        1.55980        1.79610
H         -1.86140        1.04530        2.68060
H         -2.34680        1.86160        1.19470
H         -0.97090        2.46950        2.11730
B         -0.67720       -0.00210       -0.66620
Cl        -2.21110       -0.00510       -1.60520
91
TS-SM-1 in toluene
C         -3.07340       -2.26620       -0.81730
C         -2.92170       -2.42930        0.51290
C         -3.23700       -0.01300        0.83450
C         -2.54290       -0.87500       -1.23380
C         -3.38480        0.15020       -0.48460
C         -2.35700       -0.66030       -2.72210
H         -1.71530       -1.42940       -3.15920
H         -1.88570        0.30670       -2.91620
H         -3.31040       -0.67810       -3.26170
C         -2.27530       -1.16400        1.11430
C         -1.74160       -1.28700        2.52580
H         -2.54390       -1.33600        3.27030
H         -1.11090       -0.42780        2.77400
H         -1.13260       -2.18420        2.64420
C         -4.35240        1.03110       -1.20830
H         -4.87760        1.71050       -0.53400
H         -5.11030        0.43030       -1.72580
H         -3.85720        1.63750       -1.97510
C         -3.09310       -3.68330        1.30450
H         -3.57640       -3.48930        2.26690
H         -2.11800       -4.13820        1.51680
H         -3.68910       -4.42460        0.76840
C         -4.01500        0.63480        1.93660
H         -4.58370        1.49860        1.58490
H         -3.36740        0.97420        2.75180
H         -4.72790       -0.07410        2.37610
C         -3.45490       -3.29770       -1.82570
H         -3.90060       -4.17890       -1.35980
H         -2.57150       -3.63180       -2.38270
H         -4.16780       -2.90270       -2.55620
B         -1.33950       -1.18360       -0.20070
Cl        -0.01730       -2.39280       -0.54770
N          1.63270        0.80270        0.22160
C          2.93080       -1.20950        0.89730
C          0.33060        0.79520        0.06720
C         -0.97390        2.40920        1.47750
H         -1.73170        1.62860        1.47410
H         -0.34990        2.24720        2.36100
C          2.48510       -0.32510       -0.09270
C          3.77550       -2.25090        0.51130
H          4.12390       -2.95400        1.25990
C          3.57890        2.40810       -0.13730
H          4.33300        1.64620        0.07310
H          3.97170        3.36960        0.20460
H          3.43850        2.47610       -1.21550
C         -0.13510        2.24030        0.19550
C          2.85670       -0.48020       -1.44040
C          2.49150       -1.14670        2.35040
H          1.81820       -0.29700        2.46430
C         -1.00050        2.56770       -1.03540
H         -0.38910        2.48140       -1.94110
H         -1.78390        1.81350       -1.10500
C         -2.49460        4.06360        0.32080
H         -2.95060        5.05590        0.39150
H         -3.31240        3.33580        0.25970
C         -1.64160        3.95130       -0.94240
H         -0.86600        4.72840       -0.93140
H         -2.25210        4.13280       -1.83250
C         -1.66090        3.77210        1.56800
H         -2.29270        3.79770        2.46140
H         -0.91220        4.56460        1.69430
C          3.68900       -1.54410       -1.77360
H          3.97070       -1.69560       -2.80930
C          2.33870        0.42270       -2.55230
H          1.92860        1.32670       -2.10110
C          4.15420       -2.42150       -0.80740
H          4.80330       -3.24420       -1.08650
C          2.27400        2.13470        0.60310
C          2.55580        2.17690        2.10670
H          1.67700        1.91990        2.69950
H          2.86210        3.19060        2.37810
H          3.36780        1.50400        2.37880
C          3.67930       -0.96780        3.30530
H          3.32580       -0.76860        4.32140
H          4.33940       -0.14990        3.00750
H          4.28850       -1.87640        3.34240
C          1.15210        3.09280        0.20950
H          1.34590        3.49420       -0.79030
H          1.09840        3.94090        0.89420
C          1.70500       -2.40460        2.73770
H          2.35350       -3.28620        2.75380
H          0.90120       -2.59510        2.02740
H          1.27240       -2.29040        3.73620
C          3.43970        0.85750       -3.52420
H          3.79580        0.02350       -4.13570
H          4.30270        1.27900       -3.00130
H          3.05380        1.61710       -4.21060
C          1.18440       -0.25350       -3.29630
H          0.79750        0.40360       -4.08190
H          0.37410       -0.48750       -2.60740
H          1.50990       -1.18890       -3.76250
91
I in toluene
C          2.41270       -2.45240        1.17100
C          2.14900       -2.80400       -0.08720
C          3.02920       -0.68210       -0.83730
C          2.19730       -0.91580        1.32830
C          3.27250       -0.30860        0.42310
C          2.18070       -0.44790        2.77550
H          1.39410       -0.96030        3.33610
H          1.99300        0.62530        2.86290
H          3.12850       -0.65280        3.28730
C          1.75490       -1.53640       -0.87800
C          1.16890       -1.76370       -2.26030
H          1.86930       -2.26520       -2.93850
H          0.88810       -0.81470       -2.73180
H          0.27320       -2.38330       -2.20790
C          4.48560        0.37420        0.96840
H          5.10370        0.81490        0.18220
H          5.11340       -0.33570        1.52180
H          4.22510        1.17020        1.67540
C          2.14160       -4.15920       -0.71040
H          2.78290       -4.20600       -1.59890
H          1.12990       -4.43220       -1.03560
H          2.48140       -4.93030       -0.01490
C          3.92770       -0.55750       -2.02710
H          4.75220        0.13850       -1.85190
H          3.39080       -0.21980       -2.92050
H          4.36850       -1.53140       -2.27420
C          2.79340       -3.31990        2.32330
H          2.93480       -4.36010        2.02050
H          2.01690       -3.30410        3.09720
H          3.72260       -2.98270        2.79780
B          0.84990       -0.81200        0.34090
Cl        -0.48440       -1.99550        1.09570
N         -1.23690        0.70680       -0.41350
C         -3.03070       -1.01790       -0.63270
C          0.05350        0.59020       -0.16650
C          1.69600        1.99560       -1.68150
H          2.46130        1.25230       -1.50430
H          1.18650        1.72790       -2.60890
C         -2.36610       -0.04540        0.12080
C         -4.16620       -1.60460       -0.07600
H         -4.69010       -2.37270       -0.63390
C         -2.98370        2.51490       -0.91450
H         -3.78280        1.81380       -1.16000
H         -3.11360        3.40590       -1.53500
H         -3.09140        2.81870        0.12590
C          0.71130        1.96260       -0.49130
C         -2.83150        0.36370        1.38370
C         -2.56180       -1.51640       -1.98770
H         -1.64630       -0.98410       -2.25000
C          1.43940        2.43130        0.78720
H          0.73560        2.43850        1.62610
H          2.21730        1.71110        1.02590
C          3.07120        3.79500       -0.55340
H          3.52450        4.78250       -0.68180
H          3.88500        3.09590       -0.32420
C          2.08420        3.80540        0.61210
H          1.31690        4.57070        0.43920
H          2.59280        4.07870        1.54130
C          2.38210        3.35470       -1.84340
H          3.11380        3.27700       -2.65330
H          1.66460        4.12460       -2.15180
C         -3.95620       -0.27100        1.89840
H         -4.31970        0.00480        2.88120
C         -2.14260        1.42980        2.22560
H         -1.52170        2.03850        1.56850
C         -4.62350       -1.24790        1.17850
H         -5.50080       -1.72810        1.59720
C         -1.60330        1.94850       -1.22120
C         -1.53640        1.61260       -2.71660
H         -0.66020        1.01680       -2.97130
H         -1.49600        2.54480       -3.28550
H         -2.42140        1.06780       -3.03940
C         -3.61420       -1.25570       -3.07480
H         -3.19900       -1.45920       -4.06630
H         -3.98280       -0.22690       -3.06330
H         -4.48180       -1.90830       -2.93910
C         -0.48980        2.87840       -0.78540
H         -0.79460        3.41530        0.11750
H         -0.27630        3.62490       -1.54860
C         -2.22860       -3.01350       -1.94630
H         -3.12560       -3.61020       -1.75470
H         -1.50370       -3.23670       -1.16240
H         -1.81920       -3.33630       -2.90860
C         -3.13040        2.38310        2.90650
H         -3.66890        1.89520        3.72380
H         -3.87290        2.77760        2.20710
H         -2.58950        3.22910        3.34020
C         -1.20880        0.79760        3.26060
H         -0.70550        1.57290        3.84700
H         -0.45510        0.17530        2.78160
H         -1.77090        0.15940        3.94950
91
TS-I-II in toluene
C          1.87160       -2.74090        1.08870
C          1.72070       -2.96270       -0.21590
C          3.01040       -0.92920       -0.68820
C          1.90610       -1.21940        1.36910
C          3.14200       -0.68140        0.62830
C          1.78770       -0.81930        2.82620
H          0.87360       -1.23670        3.24990
H          1.75630        0.26580        2.95500
H          2.63560       -1.19400        3.40970
C          1.65820       -1.61640       -0.95300
C          1.25870       -1.64700       -2.41670
H          2.00690       -2.16750       -3.02360
H          1.15130       -0.63870       -2.83060
H          0.31610       -2.16980       -2.55930
C          4.31970       -0.09700        1.33830
H          5.02810        0.37340        0.65280
H          4.85590       -0.88280        1.88320
H          4.02040        0.64630        2.08260
C          1.65330       -4.25770       -0.95440
H          2.44680       -4.33600       -1.70770
H          0.69810       -4.36330       -1.48060
H          1.74740       -5.11090       -0.28000
C          4.03200       -0.74270       -1.76450
H          4.86360       -0.11270       -1.44100
H          3.60720       -0.30270       -2.67070
H          4.44570       -1.71690       -2.05010
C          2.03180       -3.73030        2.19120
H          1.99640       -4.75650        1.81990
H          1.22700       -3.61550        2.92270
H          2.98550       -3.59520        2.71650
B          0.96350       -0.68610        0.18160
Cl        -1.17570       -2.30590        1.61940
N         -1.06800        0.87460       -0.48740
C         -2.89130       -0.79280       -0.82140
C          0.19650        0.68830       -0.21890
C          2.07520        2.00130       -1.50950
H          2.77480        1.21270       -1.25870
H          1.66010        1.77510       -2.49450
C         -2.25700        0.16470       -0.03110
C         -4.12320       -1.27530       -0.38080
H         -4.62970       -2.03590       -0.96390
C         -2.67240        2.79600       -1.05770
H         -3.49980        2.14380       -1.34100
H         -2.71760        3.69090       -1.68440
H         -2.80960        3.10940       -0.02440
C          0.95910        2.01730       -0.44660
C         -2.81690        0.64410        1.16700
C         -2.29410       -1.39180       -2.07880
H         -1.35950       -0.87110       -2.29320
C          1.57250        2.39610        0.92330
H          0.78730        2.42660        1.68380
H          2.27680        1.61980        1.22140
C          3.42240        3.68650       -0.19140
H          3.93980        4.64860       -0.24160
H          4.16720        2.93720        0.10420
C          2.31640        3.72940        0.86060
H          1.61830        4.54260        0.62880
H          2.73400        3.94750        1.84740
C          2.85290        3.31890       -1.56010
H          3.65860        3.21760       -2.29310
H          2.21390        4.13480       -1.91710
C         -4.03910        0.11850        1.56100
H         -4.48650        0.44920        2.49010
C         -2.12340        1.66250        2.06100
H         -1.44780        2.25760        1.44510
C         -4.69490       -0.82920        0.79300
H         -5.64730       -1.22940        1.12170
C         -1.31950        2.14400       -1.30170
C         -1.21280        1.77510       -2.78490
H         -0.30570        1.21190       -3.00770
H         -1.20280        2.69450       -3.37530
H         -2.06890        1.18270       -3.10500
C         -3.21780       -1.23470       -3.29310
H         -2.69600       -1.52990       -4.20850
H         -3.57380       -0.20860       -3.41980
H         -4.10090       -1.87320       -3.20020
C         -0.15930        3.00250       -0.83470
H         -0.46640        3.59400        0.03170
H          0.14750        3.70010       -1.61270
C         -1.96620       -2.87300       -1.84970
H         -2.87650       -3.43940       -1.63190
H         -1.29690       -2.99920       -0.99600
H         -1.51630       -3.30900       -2.74780
C         -3.08720        2.64970        2.72570
H         -3.68060        2.17110        3.50930
H         -3.78020        3.09940        2.00860
H         -2.52050        3.45510        3.20210
C         -1.26740        0.94890        3.10780
H         -0.70730        1.67230        3.71000
H         -0.57780        0.25310        2.63360
H         -1.89460        0.35260        3.77630
91
II in toluene
N          0.49800       -0.73860        0.80760
C         -1.24070        1.90980       -1.85800
C          1.58950        1.30690        0.72220
C         -3.31050        0.62840       -1.28150
C         -1.84600        0.54180       -1.65640
C          0.35500        0.48150        0.37560
C         -2.15290        1.88450        0.32550
C         -3.48220        1.38010       -0.19560
C          1.75400       -2.30520       -1.30520
H          2.26370       -1.59530       -0.65710
C          0.34020       -2.55650       -0.79580
C          1.59080       -0.85830        1.86770
C          3.19640        3.80370        0.38670
H          4.12140        4.36880        0.53080
H          2.49690        4.46930       -0.13760
C          2.57110       -3.60490       -1.27040
H          2.45230       -4.13670       -0.32310
H          3.62750       -3.35870       -1.39840
H          2.27400       -4.28480       -2.07510
C         -1.42920        2.68780       -0.72640
C          1.34300        2.56040        1.58340
H          0.57810        3.17700        1.11590
H          0.97220        2.27130        2.56990
C          0.95130       -0.57660        3.23370
H          0.34500       -1.41210        3.57990
H          0.33130        0.32230        3.22440
H          1.75360       -0.42820        3.95990
C         -0.43600        2.28910       -3.05880
H          0.32290        1.53880       -3.28820
H          0.05900        3.25360       -2.93890
H         -1.09960        2.35180       -3.92660
C         -0.40040       -3.58160       -1.38210
H          0.02500       -4.12190       -2.21970
C         -1.50050       -2.22580        0.80620
C          2.50350        0.28310        1.43100
H          3.26980       -0.08970        0.74350
H          3.01680        0.71120        2.29160
C         -2.15040        2.38500        1.75420
H         -2.83630        3.22740        1.88920
H         -1.16670        2.70440        2.09220
H         -2.48310        1.58690        2.42370
C         -2.06720       -1.63670        2.08560
H         -1.50890       -0.72840        2.32170
C         -0.25190       -1.86700        0.27770
C          2.60650        3.41130        1.73940
H          2.35910        4.30260        2.32400
H          3.36090        2.86210        2.31260
C         -0.91800        4.08710       -0.56200
H          0.12590        4.20150       -0.86160
H         -1.02770        4.44150        0.46270
H         -1.51800        4.74480       -1.19870
C          2.19170        1.73470       -0.64300
H          2.42370        0.84360       -1.23260
H          1.45230        2.32460       -1.19220
C         -1.49540       -0.50760       -2.68330
H         -1.98580       -0.30200       -3.64090
H         -1.82580       -1.48960       -2.34430
H         -0.42820       -0.57300       -2.86770
C         -4.76280        1.85220        0.41590
H         -4.86440        2.94000        0.32560
H         -4.81560        1.61510        1.48350
H         -5.63160        1.40000       -0.06520
C          1.82830       -1.70070       -2.70880
H          1.25100       -2.27840       -3.43810
H          2.87490       -1.67980       -3.02020
H          1.47520       -0.66730       -2.72410
C          3.46070        2.56560       -0.46530
H          4.23960        1.94450       -0.01260
H          3.83540        2.84560       -1.45340
C         -4.35740        0.01580       -2.15530
H         -4.33980        0.44770       -3.16240
H         -5.35920        0.16150       -1.74810
H         -4.19810       -1.06130       -2.26810
C         -1.87770       -2.64620        3.22930
H         -2.54880       -3.49930        3.09100
H         -2.11230       -2.18760        4.19430
H         -0.86050       -3.04210        3.27260
C          2.27180       -2.21690        1.90890
H          2.85210       -2.27120        2.83280
H          2.96790       -2.36240        1.08520
H          1.54240       -3.03070        1.92910
C         -2.19650       -3.25210        0.16980
H         -3.16750       -3.54730        0.54980
C         -1.66100       -3.91630       -0.92130
H         -2.22090       -4.71120       -1.40110
C         -3.54450       -1.25150        1.98490
H         -3.72640       -0.59770        1.13290
H         -3.85650       -0.73610        2.89820
H         -4.18450       -2.13260        1.88190
B         -0.98770        0.95940       -0.34830
Cl         5.04190       -0.88160       -0.85920
91
TS-II-III in toluene
C          3.42730       -2.00740       -0.26670
C          2.24060       -2.43720       -0.74250
C          1.79010       -0.05440       -1.69700
C          3.78370       -0.58710       -0.29340
C          3.09500        0.28850       -1.06700
C          5.00050       -0.15810        0.49070
H          5.09190       -0.74780        1.40420
H          4.93110        0.88500        0.80000
H          5.93180       -0.27530       -0.07600
C          1.22710       -1.45040       -1.20340
C          0.09790       -2.00550       -2.06850
H          0.49260       -2.51570       -2.95410
H         -0.57870       -1.22710       -2.41760
H         -0.51790       -2.70720       -1.50500
C          3.61210        1.66540       -1.40620
H          2.80470        2.39550       -1.49960
H          4.13210        1.64290       -2.37110
H          4.32000        2.04820       -0.67120
C          1.94300       -3.91620       -0.85940
H          2.55100       -4.38930       -1.63980
H          0.90070       -4.11820       -1.09720
H          2.15670       -4.43350        0.07930
C          1.60300        0.43230       -3.12350
H          1.45030        1.51420       -3.18180
H          0.75280       -0.04430       -3.61030
H          2.48840        0.18920       -3.72030
C          4.45660       -2.97840        0.26030
H          4.34200       -3.96960       -0.17940
H          4.37010       -3.08940        1.34780
H          5.47640       -2.65130        0.04610
B          0.80040       -0.13260       -0.50510
Cl         1.43930       -0.51520        2.26730
N         -1.45310        0.44290        0.60890
C         -2.87020       -0.44200       -1.19100
C         -0.20010        0.72900        0.34220
C         -0.15190        3.00540       -0.52500
H          0.51620        2.62970       -1.30710
H         -1.16970        2.85760       -0.88770
C         -2.18230       -0.67270        0.01930
C         -3.53750       -1.50830       -1.78650
H         -4.05060       -1.35140       -2.72830
C         -2.48060        0.65800        2.86920
H         -3.26870       -0.07470        2.68700
H         -2.86200        1.38730        3.58850
H         -1.61570        0.16710        3.31440
C          0.09640        2.16900        0.76800
C         -2.19310       -1.93760        0.63280
C         -2.91650        0.90350       -1.89900
H         -2.54850        1.65050       -1.20780
C          1.50560        2.48480        1.28860
H          1.66600        1.94700        2.21950
H          2.24530        2.09780        0.58800
C          1.49530        4.77720        0.20710
H          1.63060        5.84840        0.38380
H          2.23970        4.48230       -0.54280
C          1.72880        3.98400        1.48900
H          1.05810        4.35750        2.27350
H          2.74730        4.14030        1.85540
C          0.09640        4.50220       -0.33380
H         -0.05520        5.00580       -1.29350
H         -0.64810        4.91810        0.35580
C         -2.89970       -2.96110       -0.00210
H         -2.91410       -3.94380        0.45480
C         -1.45730       -2.29160        1.91190
H         -0.94220       -1.40820        2.27890
C         -3.55790       -2.76100       -1.19980
H         -4.08470       -3.57980       -1.67690
C         -2.10690        1.40260        1.59140
C         -3.36590        2.06940        1.03780
H         -3.15420        2.78360        0.24180
H         -3.83420        2.62480        1.85350
H         -4.09080        1.33390        0.68360
C         -4.34340        1.31110       -2.28040
H         -4.35550        2.35290       -2.61390
H         -5.03260        1.21770       -1.43750
H         -4.73470        0.70420       -3.10150
C         -0.97220        2.40520        1.84590
H         -0.52520        2.21390        2.82340
H         -1.35110        3.42770        1.84620
C         -1.99290        0.95240       -3.11590
H         -2.21380        0.15070       -3.82720
H         -0.94900        0.86760       -2.81420
H         -2.10680        1.90760       -3.63720
C         -2.41210       -2.80410        2.99680
H         -2.81930       -3.78790        2.74170
H         -3.25610       -2.13130        3.16430
H         -1.87240       -2.90790        3.94230
C         -0.36110       -3.32400        1.64110
H          0.15790       -3.56440        2.57240
H          0.38150       -2.91540        0.95940
H         -0.76880       -4.25220        1.22580
91
III in toluene
C         -3.91290       -1.38980        0.31920
C         -2.66750       -1.81980        0.60410
C         -1.97600        0.61610        1.15420
C         -4.25920        0.04860        0.33870
C         -3.38210        0.96460        0.79990
C         -5.64250        0.42450       -0.14720
H         -5.94530       -0.20090       -0.99030
H         -5.69240        1.45540       -0.49600
H         -6.40750        0.30830        0.63050
C         -1.56020       -0.88370        0.96820
C         -0.66550       -1.45110        2.05760
H         -1.21820       -1.61660        2.99170
H          0.15730       -0.78470        2.28090
H         -0.21380       -2.39850        1.76400
C         -3.74660        2.41680        0.98780
H         -2.93220        3.07520        0.66930
H         -3.94200        2.64250        2.04290
H         -4.63610        2.70980        0.43250
C         -2.33320       -3.29740        0.63730
H         -2.52480       -3.73880        1.62360
H         -1.28070       -3.47230        0.41100
H         -2.91060       -3.86340       -0.09510
C         -1.48320        1.31180        2.41890
H         -1.61990        2.39470        2.36440
H         -0.42280        1.14450        2.60630
H         -2.02900        0.96100        3.30410
C         -5.03560       -2.36500        0.03350
H         -4.83910       -3.35180        0.45160
H         -5.21250       -2.49170       -1.04180
H         -5.97590       -2.02470        0.47310
B         -0.99340        0.21130       -0.04490
Cl        -1.68740        0.26250       -1.81320
N          1.61860        0.13120       -0.49050
C          2.46620       -1.46360        1.19530
C          0.49320        0.79000       -0.33600
C          1.11300        2.90800        0.72170
H          0.25020        2.79040        1.37850
H          1.93960        2.37660        1.19710
C          1.83450       -1.24310       -0.04800
C          2.64040       -2.78000        1.61750
H          3.11890       -2.96550        2.57230
C          3.09410        0.12390       -2.50590
H          3.59490       -0.81200       -2.25050
H          3.79720        0.73470       -3.07770
H          2.23820       -0.08440       -3.14640
C          0.75350        2.26610       -0.65050
C          1.40550       -2.32050       -0.84870
C          3.01170       -0.37860        2.12150
H          2.86040        0.58590        1.64650
C         -0.40540        3.06940       -1.25680
H         -0.65500        2.66890       -2.23850
H         -1.29290        2.93730       -0.63330
C          0.29350        5.17020       -0.02480
H          0.55960        6.22510       -0.14060
H         -0.57870        5.13300        0.64000
C         -0.07730        4.55900       -1.37310
H          0.74940        4.70450       -2.08010
H         -0.94150        5.07600       -1.79990
C          1.44170        4.39710        0.61770
H          1.64780        4.78150        1.62120
H          2.35850        4.54550        0.03510
C          1.60170       -3.61280       -0.36240
H          1.27050       -4.45290       -0.96160
C          0.76830       -2.19470       -2.22640
H          0.62740       -1.13850       -2.45070
C          2.20800       -3.84920        0.85670
H          2.34550       -4.86450        1.21140
C          2.69770        0.89940       -1.25540
C          3.97490        1.17690       -0.46610
H          3.82160        1.80510        0.41010
H          4.65660        1.71130       -1.13200
H          4.46970        0.25340       -0.16990
C          4.52050       -0.57890        2.35040
H          4.96450        0.32840        2.76990
H          5.05960       -0.83200        1.43610
H          4.69650       -1.38800        3.06560
C          1.94780        2.18580       -1.60630
H          1.56840        2.12430       -2.63020
H          2.60860        3.05100       -1.55070
C          2.32860       -0.30640        3.49580
H          2.23100       -1.29370        3.95550
H          1.33690        0.14200        3.45260
H          2.93300        0.31410        4.16410
C          1.66530       -2.82110       -3.30550
H          1.69580       -3.90970       -3.19860
H          2.69350       -2.45950       -3.26840
H          1.26260       -2.60110       -4.29870
C         -0.61570       -2.84710       -2.29580
H         -1.04000       -2.69600       -3.29250
H         -1.30370       -2.40660       -1.57920
H         -0.55980       -3.92580       -2.11940
91
TS-III-IV in toluene
C         -4.23600       -0.46150       -0.85550
C         -3.11350       -0.38670       -1.66660
C         -1.91980       -1.90060       -0.15990
C         -4.20470       -1.23870        0.32810
C         -3.04710       -1.91950        0.69030
C         -5.43750       -1.31770        1.19600
H         -5.61540       -0.37070        1.71810
H         -5.36360       -2.09740        1.95090
H         -6.32750       -1.53620        0.60140
C         -1.92220       -1.07940       -1.31080
C         -0.80840       -1.16040       -2.32760
H         -0.98400       -1.99400       -3.01750
H          0.15900       -1.29160       -1.85540
H         -0.73590       -0.24620       -2.91280
C         -2.98940       -2.70130        1.98310
H         -1.96590       -2.93940        2.26660
H         -3.53760       -3.64790        1.91510
H         -3.41930       -2.12850        2.80760
C         -3.10250        0.46360       -2.90970
H         -2.82420       -0.12010       -3.79180
H         -2.36620        1.26980       -2.80840
H         -4.06680        0.92200       -3.11570
C         -0.82670       -2.90690        0.09330
H         -0.26090       -2.70020        1.00310
H         -0.11500       -2.95850       -0.72130
H         -1.26760       -3.90220        0.20430
C         -5.47110        0.33680       -1.20810
H         -5.22360        1.39250       -1.34880
H         -6.23210        0.29370       -0.43240
H         -5.93150       -0.01820       -2.13550
B         -0.94140        0.63530        0.00170
N          1.64330        0.22850       -0.42520
C          1.75970       -1.14560        1.66580
C          0.43270        0.95630       -0.18450
C          0.79430        3.15710        1.17200
H         -0.15140        2.97370        1.69230
H          1.57680        2.69580        1.77700
C          1.92960       -1.01140        0.26040
C          2.06470       -2.35300        2.29090
H          1.91900       -2.43910        3.36230
C          3.60090        0.86080       -1.94490
H          4.26630        0.01200       -1.81760
H          4.22930        1.72890       -2.16970
H          2.95200        0.68960       -2.80650
C          0.72350        2.49200       -0.22650
C          2.43080       -2.13200       -0.45730
C          1.24350       -0.05040        2.58380
H          1.09140        0.83980        1.98970
C         -0.28630        3.28080       -1.09210
H         -0.30800        2.83430       -2.09110
H         -1.29300        3.17960       -0.68060
C          0.04660        5.39250        0.22720
H          0.28320        6.46020        0.17570
H         -0.95680        5.30830        0.66430
C          0.03290        4.77450       -1.16930
H          1.00600        4.93340       -1.65080
H         -0.71070        5.27310       -1.79920
C          1.04680        4.66840        1.12470
H          1.00330        5.06880        2.14260
H          2.06280        4.86710        0.76180
C          2.74070       -3.30810        0.22910
H          3.12860       -4.15280       -0.32960
C          2.68440       -2.18740       -1.96130
H          2.35690       -1.24530       -2.39540
C          2.56020       -3.43580        1.59040
H          2.80130       -4.36310        2.09810
C          2.78460        1.16970       -0.68780
C          3.75180        1.24300        0.50060
H          3.25920        1.59950        1.40450
H          4.56790        1.93320        0.26830
H          4.19190        0.26560        0.71420
C          2.23230        0.29490        3.70340
H          1.89420        1.19020        4.23520
H          3.23510        0.48840        3.31510
H          2.31290       -0.50960        4.44080
C          2.08370        2.50510       -0.93310
H          1.91890        2.62210       -2.00830
H          2.72170        3.33310       -0.61810
C         -0.11830       -0.42980        3.17680
H         -0.03030       -1.27680        3.86540
H         -0.83170       -0.70280        2.39680
H         -0.54150        0.41100        3.73480
C          4.18090       -2.39870       -2.26030
H          4.45610       -3.44660       -2.10410
H          4.83190       -1.80400       -1.61810
H          4.40550       -2.15160       -3.30240
C          1.91570       -3.31550       -2.66870
H          2.10600       -3.26760       -3.74560
H          0.83870       -3.25630       -2.52290
H          2.24290       -4.30070       -2.32410
Cl        -2.28790        1.35150        0.87260
61
IV in toluene
B         -0.45010       -0.68750        1.80620
N          0.16750       -0.08850       -0.56180
C          1.91190        1.52940        0.02390
C         -0.73030       -0.37500        0.46650
C         -2.80250        1.01750        0.13040
H         -2.82090        1.19450        1.21240
H         -2.18780        1.81200       -0.29860
C          1.53040        0.20380       -0.27250
C          3.25570        1.80540        0.26610
H          3.56070        2.82380        0.48280
C          0.29540       -1.07750       -2.85810
H          1.32670       -0.75240       -3.02180
H         -0.20790       -1.09080       -3.82920
H          0.30550       -2.09710       -2.47110
C         -2.14530       -0.36350       -0.10740
C          2.48040       -0.83610       -0.20910
C          0.89060        2.64340        0.16630
H         -0.06830        2.24210       -0.15370
C         -3.05600       -1.44030        0.50450
H         -2.60910       -2.42580        0.34450
H         -3.10580       -1.28800        1.59210
C         -5.10980       -0.01170        0.16080
H         -6.10750        0.02400       -0.28750
H         -5.23960        0.15310        1.23820
C         -4.47680       -1.38610       -0.05900
H         -4.45200       -1.60900       -1.13310
H         -5.08850       -2.16460        0.40670
C         -4.23060        1.10050       -0.41200
H         -4.65540        2.08000       -0.17240
H         -4.22070        1.02840       -1.50610
C          3.81490       -0.51210        0.03380
H          4.55660       -1.30320        0.06970
C          2.09310       -2.30190       -0.31590
H          1.02150       -2.34410       -0.51330
C          4.20710        0.79820        0.24930
H          5.25080        1.03070        0.43180
C         -0.43600       -0.12260       -1.91090
C         -0.45250        1.26120       -2.57700
H         -1.04730        1.98640       -2.02090
H         -0.87480        1.18400       -3.58310
H          0.56450        1.65090       -2.67260
C          1.21640        3.86220       -0.70030
H          0.40110        4.59090       -0.65510
H          1.36400        3.58650       -1.74750
H          2.12410        4.36850       -0.35760
C         -1.85410       -0.64160       -1.60050
H         -1.88170       -1.72340       -1.76370
H         -2.59100       -0.19400       -2.26990
C          0.73990        3.04650        1.63810
H          1.67060        3.46400        2.03610
H          0.46380        2.18670        2.25350
H         -0.04210        3.80450        1.74760
C          2.83280       -3.02430       -1.44670
H          3.90540       -3.09450       -1.23980
H          2.71250       -2.51410       -2.40450
H          2.45390       -4.04500       -1.55780
C          2.33430       -3.02190        1.01700
H          1.97570       -4.05430        0.96040
H          1.80660       -2.52910        1.83730
H          3.39940       -3.04990        1.26930
Cl        -0.26110       -0.69380        3.50330
91
TS-I-IV in toluene
C         -2.68640       -2.60280        0.19300
C         -2.36630       -2.10530        1.42800
C         -3.23280        0.10350        0.79210
C         -3.06320       -1.66030       -0.81110
C         -3.62060       -0.40520       -0.41900
C         -3.19990       -2.11200       -2.23130
H         -2.44590       -2.85600       -2.48620
H         -3.11040       -1.27700       -2.92700
H         -4.18230       -2.57370       -2.39840
C         -2.14850       -0.61990        1.51060
C         -1.91510       -0.10800        2.94730
H         -2.80920       -0.21350        3.57170
H         -1.62960        0.94520        2.95140
H         -1.10530       -0.65160        3.43210
C         -4.56970        0.27950       -1.36920
H         -5.10060        1.10580       -0.90000
H         -5.32340       -0.41500       -1.75060
H         -4.03700        0.68880       -2.23370
C         -2.24080       -2.93420        2.66250
H         -2.97470       -2.58330        3.39900
H         -1.25820       -2.83640        3.12790
H         -2.42900       -3.99050        2.48200
C         -3.84970        1.30600        1.43880
H         -4.53190        1.84510        0.78450
H         -3.10110        2.01650        1.79440
H         -4.41540        0.98590        2.32240
C         -2.66270       -4.06600       -0.16920
H         -2.47500       -4.70290        0.69270
H         -1.86280       -4.26980       -0.88830
H         -3.60270       -4.38980       -0.62660
B         -0.57770       -0.38760        0.72810
Cl         0.45570       -1.75980        1.42330
N          1.42860        0.66020       -0.51160
C          3.25930       -0.26030        0.85470
C          0.09090        0.70390       -0.04100
C         -0.38430        3.02640        0.78030
H         -1.03860        2.59070        1.54360
H          0.62070        3.02400        1.21080
C          2.39130       -0.36450       -0.25140
C          4.22350       -1.24840        1.04330
H          4.89390       -1.18250        1.89420
C          2.43500        1.36730       -2.71460
H          3.35520        0.79100       -2.59260
H          2.67750        2.26100       -3.29760
H          1.72160        0.77940       -3.29190
C         -0.42720        2.09820       -0.45930
C          2.46810       -1.47640       -1.11350
C          3.13280        0.83430        1.90600
H          2.40080        1.55340        1.54320
C         -1.82710        2.17280       -1.07720
H         -1.86100        1.52640       -1.95940
H         -2.55960        1.78880       -0.38480
C         -2.21030        4.49600       -0.18030
H         -2.47850        5.52550       -0.43780
H         -2.96920        4.14040        0.52840
C         -2.23850        3.60630       -1.42420
H         -1.57700        4.02580       -2.19100
H         -3.24510        3.59730       -1.85580
C         -0.83960        4.46060        0.49790
H         -0.86820        5.02300        1.43670
H         -0.10650        4.96760       -0.14020
C          3.44620       -2.44010       -0.88150
H          3.50880       -3.30360       -1.53590
C          1.47160       -1.71300       -2.24050
H          0.83800       -0.82830       -2.31250
C          4.32710       -2.32720        0.18090
H          5.08290       -3.08770        0.34610
C          1.85490        1.79820       -1.36240
C          2.91030        2.69510       -0.69730
H          2.56070        3.13380        0.23800
H          3.15740        3.51570       -1.37720
H          3.82990        2.14030       -0.50600
C          4.45890        1.56340        2.15760
H          4.29060        2.45110        2.77530
H          4.94390        1.88400        1.23360
H          5.16470        0.92290        2.69610
C          0.54890        2.54590       -1.56220
H          0.12480        2.27230       -2.53280
H          0.71040        3.62440       -1.58000
C          2.59840        0.29120        3.23780
H          3.25040       -0.49370        3.63530
H          1.59890       -0.12740        3.12460
H          2.55560        1.09670        3.97860
C          2.16190       -1.94360       -3.59100
H          2.67310       -2.91120       -3.61410
H          2.90280       -1.17390       -3.81550
H          1.42180       -1.94850       -4.39750
C          0.54270       -2.89420       -1.93110
H         -0.13450       -3.06270       -2.77530
H         -0.05510       -2.69740       -1.04160
H          1.10920       -3.81730       -1.76860
91
II-Br in toluene
Br         4.94250       -0.39580       -0.58410
N          0.21030       -0.66070        0.88320
C         -1.60170        1.78140       -1.92120
C          1.11180        1.47600        0.82420
C         -3.58830        0.33890       -1.44190
C         -2.10160        0.37050       -1.72700
C         -0.02020        0.53590        0.42420
C         -2.64030        1.71450        0.20420
C         -3.88850        1.09110       -0.38450
C          1.70320       -2.13880       -1.13600
H          2.11350       -1.37660       -0.47610
C          0.29320       -2.50900       -0.69260
C          1.25300       -0.66840        1.99980
C          2.48580        4.11670        0.55530
H          3.34160        4.77040        0.74540
H          1.75620        4.70890       -0.01400
C          2.63010       -3.35930       -1.03630
H          2.50470       -3.89100       -0.08970
H          3.66490       -3.01510       -1.10560
H          2.44340       -4.07060       -1.84720
C         -1.92450        2.55950       -0.82040
C          0.69720        2.70480        1.65530
H         -0.09450        3.24120        1.13670
H          0.29690        2.38550        2.62090
C          0.52090       -0.43830        3.32850
H         -0.01840       -1.32520        3.65690
H         -0.18100        0.39690        3.27680
H          1.26820       -0.20620        4.09040
C         -0.75430        2.20180       -3.07800
H          0.07210        1.50710       -3.23980
H         -0.34100        3.20300       -2.95120
H         -1.36200        2.19640       -3.98800
C         -0.32360       -3.60620       -1.29170
H          0.18750       -4.11840       -2.09870
C         -1.64440       -2.32140        0.81590
C          2.07530        0.55250        1.60040
H          2.91670        0.25160        0.96730
H          2.48830        1.03700        2.48490
C         -2.77250        2.24420        1.61640
H         -3.52310        3.03820        1.68010
H         -1.84040        2.64090        2.01290
H         -3.09540        1.43980        2.28300
C         -2.33240       -1.75710        2.04630
H         -1.86270       -0.80310        2.29260
C         -0.40900       -1.85930        0.33900
C          1.85820        3.67750        1.87630
H          1.48750        4.54400        2.43220
H          2.62750        3.21280        2.50240
C         -1.54270        3.99930       -0.65410
H         -0.49840        4.19710       -0.90350
H         -1.73190        4.35490        0.35840
H         -2.16310        4.59750       -1.32880
C          1.75020        1.94960       -0.50880
H          2.11000        1.08170       -1.06910
H          0.98940        2.45570       -1.10960
C         -1.60270       -0.66150       -2.70930
H         -2.05090       -0.51370       -3.69770
H         -1.86700       -1.66310       -2.37010
H         -0.52520       -0.63650       -2.83070
C         -5.23910        1.46160        0.14070
H         -5.42310        2.53650        0.02800
H         -5.33870        1.23160        1.20660
H         -6.03700        0.93510       -0.38540
C          1.80170       -1.54680       -2.54340
H          1.32830       -2.18680       -3.29530
H          2.85930       -1.42670       -2.78860
H          1.35280       -0.55250       -2.59870
C          2.91610        2.90610       -0.26820
H          3.72800        2.36590        0.22850
H          3.31520        3.21860       -1.23710
C         -4.52400       -0.37960       -2.36030
H         -4.47040        0.02090       -3.37900
H         -5.55990       -0.29970       -2.02680
H         -4.27690       -1.44430       -2.42310
C         -2.13520       -2.72520        3.22330
H         -2.71380       -3.63930        3.05990
H         -2.47790       -2.27270        4.15860
H         -1.09200       -3.02430        3.34630
C          2.06060       -1.95340        2.09040
H          2.60220       -1.93900        3.03900
H          2.80450       -2.03610        1.30010
H          1.41610       -2.83640        2.09280
C         -2.21190       -3.41950        0.17250
H         -3.16780       -3.79860        0.51460
C         -1.56750       -4.04980       -0.87920
H         -2.02960       -4.90210       -1.36480
C         -3.82650       -1.49410        1.84640
H         -4.00700       -0.87790        0.96650
H         -4.23430       -0.98490        2.72480
H         -4.38600       -2.42670        1.72990
B         -1.36060        0.88190       -0.37930
91
TS-II-III-Br in toluene
C         -3.37360       -1.82160        0.69860
C         -2.18930       -2.26420        1.17650
C         -1.57720        0.15700        1.93360
C         -3.70010       -0.39110        0.72970
C         -2.91950        0.50390        1.38710
C         -4.99670        0.02750        0.08450
H         -4.94370       -0.14170       -0.99590
H         -5.22880        1.07830        0.24210
H         -5.84450       -0.55010        0.46400
C         -1.11260       -1.29130        1.49710
C          0.05560       -1.84120        2.31080
H         -0.27470       -2.19820        3.29250
H          0.82920       -1.09560        2.48750
H          0.53760       -2.66780        1.78740
C         -3.35580        1.92890        1.66000
H         -2.50290        2.57160        1.88330
H         -4.02800        1.97290        2.52460
H         -3.88130        2.38230        0.81910
C         -1.92130       -3.71020        1.50540
H         -1.73680       -3.82220        2.57960
H         -1.03930       -4.10520        0.99470
H         -2.76190       -4.35720        1.26400
C         -1.26010        0.71710        3.31070
H         -0.98740        1.77640        3.28830
H         -0.43700        0.18270        3.78490
H         -2.12850        0.61260        3.96910
C         -4.44080       -2.75630        0.18170
H         -4.05500       -3.75570       -0.00910
H         -4.83500       -2.39260       -0.77000
H         -5.28880       -2.84790        0.87090
B         -0.68240       -0.03810        0.68510
N          1.52190        0.37030       -0.59580
C          3.02370       -0.47990        1.15190
C          0.30410        0.73390       -0.26030
C          0.43620        3.03270        0.54360
H         -0.19090        2.70660        1.37970
H          1.47070        2.84800        0.83410
C          2.24330       -0.74490        0.00580
C          3.68270       -1.54150        1.76450
H          4.26660       -1.35560        2.65840
C          2.31650        0.44130       -2.95460
H          3.06130       -0.34770       -2.83850
H          2.66980        1.12130       -3.73420
H          1.36910        0.01210       -3.28210
C          0.06290        2.17970       -0.70770
C          2.16060       -2.04100       -0.53080
C          3.18100        0.89870        1.77490
H          2.80110        1.62380        1.06700
C         -1.35710        2.56020       -1.14570
H         -1.60360        2.01380       -2.05290
H         -2.06650        2.22070       -0.39150
C         -1.17420        4.86730       -0.11520
H         -1.27360        5.94060       -0.30270
H         -1.87960        4.61680        0.68690
C         -1.52540        4.06360       -1.36300
H         -0.89200        4.39240       -2.19700
H         -2.55840        4.25840       -1.66530
C          0.24390        4.53550        0.33450
H          0.48520        5.04930        1.27010
H          0.95740        4.90230       -0.41320
C          2.85980       -3.06120        0.11770
H          2.79940       -4.06710       -0.28160
C          1.34160       -2.42680       -1.74710
H          0.85460       -1.53910       -2.14040
C          3.60470       -2.82600        1.25630
H          4.12490       -3.64110        1.74700
C          2.14720        1.24660       -1.66870
C          3.50920        1.81010       -1.26910
H          3.44850        2.56290       -0.48310
H          3.93930        2.29590       -2.14790
H          4.19850        1.02090       -0.96100
C          4.64830        1.25660        2.03240
H          4.73110        2.31300        2.30410
H          5.26790        1.08550        1.14900
H          5.07200        0.67620        2.85660
C          1.07920        2.33850       -1.84820
H          0.56440        2.19370       -2.79960
H          1.53730        3.32820       -1.86470
C          2.34990        1.05890        3.04800
H          2.58980        0.28970        3.78830
H          1.28400        1.00240        2.82780
H          2.53800        2.03590        3.50360
C          2.21190       -3.04740       -2.84620
H          2.55490       -4.04940       -2.56820
H          3.09770       -2.44860       -3.07170
H          1.62900       -3.14440       -3.76650
C          0.20970       -3.38180       -1.36660
H         -0.35060       -3.66490       -2.26130
H         -0.49290       -2.88710       -0.69850
H          0.59000       -4.29570       -0.89680
Br        -1.59540       -0.52870       -2.20220
91
III-Br in toluene
C         -3.81550       -1.30920        0.66390
C         -2.56430       -1.73580        0.92660
C         -1.83220        0.72050        1.32920
C         -4.14800        0.13150        0.62100
C         -3.24980        1.06110        1.00660
C         -5.53970        0.49570        0.14960
H         -5.86970       -0.17630       -0.64600
H         -5.58620        1.50350       -0.26170
H         -6.28730        0.43580        0.95020
C         -1.43770       -0.79180        1.19680
C         -0.49440       -1.31380        2.26850
H         -0.99900       -1.41430        3.23840
H          0.35250       -0.65340        2.40710
H         -0.07630       -2.28540        2.00660
C         -3.59600        2.52360        1.13210
H         -2.82000        3.15590        0.68860
H         -3.68260        2.81890        2.18410
H         -4.53900        2.78240        0.65410
C         -2.24020       -3.21220        1.02660
H         -2.38880       -3.59580        2.04410
H         -1.20120       -3.40990        0.76140
H         -2.85560       -3.81220        0.35510
C         -1.29660        1.48300        2.53630
H         -1.35130        2.56420        2.38350
H         -0.25400        1.25160        2.75190
H         -1.87230        1.25300        3.44180
C         -4.95440       -2.28760        0.46610
H         -4.75680       -3.25000        0.93730
H         -5.15870       -2.47600       -0.59530
H         -5.88060       -1.91200        0.90690
B         -0.88690        0.25500        0.12790
N          1.66990        0.03770       -0.50950
C          2.57690       -1.51080        1.18620
C          0.59940        0.76300       -0.25920
C          1.47560        2.79970        0.78590
H          0.69050        2.69850        1.53670
H          2.32430        2.21520        1.14080
C          1.87150       -1.32770       -0.02540
C          2.72100       -2.80610        1.67760
H          3.24700       -2.95660        2.61340
C          2.86710       -0.01830       -2.70250
H          3.35370       -0.98230       -2.54820
H          3.50820        0.57690       -3.35800
H          1.91570       -0.16590       -3.21260
C          0.93430        2.22920       -0.55920
C          1.35790       -2.43220       -0.73420
C          3.24000       -0.40640        2.00580
H          3.12110        0.53000        1.47480
C         -0.21930        3.12920       -1.01790
H         -0.59740        2.78110       -1.97760
H         -1.04110        3.02690       -0.30480
C          0.71870        5.13570        0.20590
H          1.03550        6.17780        0.10270
H         -0.08700        5.11860        0.95090
C          0.18860        4.59940       -1.12040
H          0.95650        4.72050       -1.89550
H         -0.67640        5.18230       -1.44910
C          1.87590        4.27270        0.69870
H          2.20970        4.60230        1.68730
H          2.73400        4.39290        0.02660
C          1.53580       -3.70280       -0.18550
H          1.13590       -4.56030       -0.71390
C          0.64230       -2.36550       -2.07570
H          0.50940       -1.32030       -2.34570
C          2.19910       -3.89720        1.01020
H          2.31350       -4.89520        1.41820
C          2.70290        0.74030       -1.38980
C          4.08850        0.87730       -0.76480
H          4.11410        1.53540        0.10270
H          4.74710        1.31490       -1.51870
H          4.50300       -0.09450       -0.49800
C          4.74620       -0.67720        2.15860
H          5.25800        0.22600        2.50330
H          5.21270       -1.00040        1.22660
H          4.92790       -1.45850        2.90240
C          2.02870        2.09750       -1.62170
H          1.56050        2.11380       -2.60960
H          2.75970        2.90590       -1.59070
C          2.63770       -0.19960        3.40290
H          2.50260       -1.14660        3.93250
H          1.67370        0.30800        3.37410
H          3.31060        0.42350        3.99980
C          1.45910       -3.07030       -3.16910
H          1.46730       -4.15300       -3.00980
H          2.49740       -2.73830       -3.20600
H          1.00830       -2.88640       -4.14880
C         -0.75800       -2.98360       -2.02780
H         -1.22870       -2.88950       -3.01080
H         -1.39630       -2.47200       -1.31200
H         -0.72220       -4.04850       -1.77860
Br        -1.68010        0.30090       -1.78840
91
TS-III-IV-Br in toluene
C          3.97060       -0.93240       -0.99840
C          3.28630        0.19020       -1.40690
C          2.86780        0.77900        0.94760
C          3.98970       -1.28430        0.37840
C          3.39680       -0.47000        1.33580
C          4.64330       -2.58200        0.77230
H          4.25080       -3.41150        0.17720
H          4.49300       -2.82730        1.82050
H          5.72310       -2.54150        0.59520
C          2.74380        1.09720       -0.43330
C          2.75220        2.55820       -0.85230
H          3.76530        2.94360       -0.68810
H          2.07130        3.18980       -0.29530
H          2.53240        2.68940       -1.90850
C          3.34510       -0.90230        2.78230
H          2.75300       -0.22350        3.39230
H          4.34200       -0.96850        3.23020
H          2.87690       -1.88650        2.86910
C          3.06020        0.46650       -2.87050
H          3.87100        1.05710       -3.31200
H          2.12510        1.00830       -3.01840
H          2.97880       -0.46330       -3.43430
C          2.65580        1.81750        2.02400
H          1.71010        1.68150        2.55150
H          2.68010        2.82980        1.62820
H          3.45730        1.74970        2.76270
C          4.61110       -1.85240       -2.00650
H          4.91490       -1.31890       -2.90690
H          3.91650       -2.64610       -2.30720
H          5.50200       -2.33500       -1.60320
B          0.65610        0.15650       -0.33800
N         -1.84790        0.15930       -0.30230
C         -2.46360       -2.21710       -0.45410
C         -0.59770        0.87720       -0.24640
C         -0.52720        3.08420       -1.54820
H          0.52450        2.88040       -1.73130
H         -1.06370        2.63470       -2.38520
C         -2.09170       -1.09920        0.32340
C         -2.73450       -3.42860        0.17890
H         -3.02730       -4.28570       -0.41920
C         -4.27650        0.66140        0.06950
H         -4.64280       -0.31750       -0.24540
H         -5.04650        1.40130       -0.16940
H         -4.14860        0.63970        1.15350
C         -0.94500        2.38380       -0.23140
C         -1.99570       -1.23480        1.72440
C         -2.56570       -2.16150       -1.96940
H         -2.20620       -1.17930       -2.27510
C         -0.33480        3.12990        0.96900
H         -0.70070        2.67970        1.89690
H          0.74090        2.98650        0.97300
C         -0.12960        5.27750       -0.33270
H         -0.35410        6.34890       -0.33710
H          0.96300        5.18590       -0.38660
C         -0.62590        4.63160        0.95980
H         -1.70430        4.80530        1.06270
H         -0.15210        5.10160        1.82810
C         -0.75510        4.59920       -1.55070
H         -0.34500        5.02330       -2.47320
H         -1.82960        4.81820       -1.56560
C         -2.23970       -2.47430        2.31060
H         -2.14850       -2.58010        3.38710
C         -1.63590       -0.07090        2.62830
H         -1.60900        0.82120        2.00740
C         -2.61450       -3.56920        1.55040
H         -2.81260       -4.52450        2.02470
C         -2.98050        1.05280       -0.63870
C         -3.24950        1.12810       -2.15580
H         -2.31940        1.11560       -2.72570
H         -3.79190        2.04630       -2.40280
H         -3.85810        0.28950       -2.49550
C         -4.01680       -2.33430       -2.43690
H         -4.09950       -2.17390       -3.51680
H         -4.69770       -1.64010       -1.93980
H         -4.37380       -3.34750       -2.22440
C         -2.47890        2.39290       -0.09640
H         -2.75350        2.46500        0.96130
H         -2.94530        3.23850       -0.60490
C         -1.68210       -3.20520       -2.66210
H         -1.98390       -4.22700       -2.41080
H         -0.63390       -3.08270       -2.38670
H         -1.76150       -3.09730       -3.74880
C         -2.67840        0.16200        3.72660
H         -2.69640       -0.65720        4.45190
H         -3.68530        0.26010        3.31170
H         -2.45020        1.08070        4.27700
C         -0.24170       -0.25640        3.23190
H          0.04130        0.61670        3.83040
H          0.49930       -0.39470        2.44260
H         -0.20840       -1.13330        3.88760
Br         0.92000       -1.75740       -0.42660
61
IV-Br in toluene
B          0.46790        1.59380       -0.04480
Br         0.27940        3.32690        0.59110
N         -0.19520       -0.81630       -0.31260
C         -1.98450       -0.73380        1.36030
C          0.72560        0.22370       -0.22610
C          2.79790       -0.56730        0.96700
H          2.82910        0.40180        1.47890
H          2.18160       -1.22120        1.58890
C         -1.56140       -0.59390        0.02180
C         -3.33080       -0.54200        1.66320
H         -3.66850       -0.65710        2.68800
C         -0.35300       -2.67560       -1.97830
H         -1.39720       -2.89240       -1.73550
H          0.11990       -3.61320       -2.28480
H         -0.32560       -1.99230       -2.82790
C          2.12890       -0.34800       -0.41150
C         -2.46880       -0.15800       -0.96590
C         -1.00660       -1.00190        2.49100
H         -0.03310       -1.18360        2.04010
C          3.04020        0.56260       -1.25130
H          2.58250        0.72610       -2.23120
H          3.10590        1.54680       -0.76620
C          5.09800       -0.23260       -0.02480
H          6.09130       -0.67680       -0.14140
H          5.24030        0.73740        0.46910
C          4.45310       -0.00490       -1.39270
H          4.41280       -0.95520       -1.93970
H          5.06610        0.67370       -1.99340
C          4.22060       -1.11970        0.85920
H          4.65530       -1.20530        1.85990
H          4.19800       -2.13490        0.44560
C         -3.80690        0.02060       -0.61580
H         -4.51690        0.34390       -1.36980
C         -2.02900        0.19640       -2.37680
H         -0.96210       -0.01700       -2.45060
C         -4.24240       -0.18790        0.68200
H         -5.28800       -0.04730        0.93410
C          0.38280       -2.09830       -0.76640
C          0.36270       -3.16810        0.33450
H          0.94210       -2.87720        1.21140
H          0.78160       -4.10330       -0.04810
H         -0.66460       -3.36890        0.64970
C         -1.38830       -2.22560        3.32800
H         -0.61200       -2.43520        4.07030
H         -1.51270       -3.11770        2.70970
H         -2.32490       -2.06390        3.87090
C          1.81570       -1.67410       -1.14470
H          1.86390       -1.49760       -2.22360
H          2.53200       -2.46470       -0.91480
C         -0.86660        0.23820        3.38130
H         -1.81240        0.48390        3.87500
H         -0.55300        1.10720        2.79770
H         -0.11620        0.06690        4.15950
C         -2.77020       -0.61500       -3.44460
H         -3.83150       -0.34950       -3.48100
H         -2.70380       -1.68910       -3.26020
H         -2.34830       -0.41550       -4.43460
C         -2.20660        1.69750       -2.63780
H         -1.82060        1.95860       -3.62790
H         -1.66560        2.29530       -1.90050
H         -3.26150        1.98780       -2.60190
91
TS-IV-V-Br in toluene
B          0.27660       -1.08430       -0.04370
Br        -0.90630       -2.52520        0.28180
C         -3.47140       -0.37700       -1.33270
C         -2.84200        0.27400       -0.26280
C         -3.54570        0.53900        0.92140
C         -4.89410        0.18000        1.02580
C         -5.52320       -0.48760       -0.03580
C         -4.82640       -0.72510       -1.22820
C         -2.84790        1.20270        2.08630
H         -3.03460        2.28290        2.10890
H         -3.18600        0.78980        3.03860
H         -1.76810        1.06870        2.05030
C         -1.42450        0.75070       -0.37610
H         -1.31590        1.79720       -0.08740
H         -0.75310        0.24710        0.37470
H         -1.00210        0.64450       -1.36870
C         -2.70930       -0.72410       -2.59220
H         -2.78320        0.06780       -3.34680
H         -1.65020       -0.89740       -2.40060
H         -3.09060       -1.64050       -3.04410
C         -5.53440       -1.34510       -2.41200
H         -5.15760       -0.94260       -3.35360
H         -5.40280       -2.43320       -2.44520
H         -6.60570       -1.14450       -2.39230
C         -6.94850       -0.97010        0.11630
H         -7.67420       -0.23210       -0.24580
H         -7.11800       -1.89530       -0.43620
H         -7.18830       -1.17980        1.15900
C         -5.67180        0.52940        2.27460
H         -6.72350        0.71760        2.05510
H         -5.63070       -0.27280        3.02100
H         -5.28310        1.43240        2.74670
N          2.13070        0.69180       -0.38530
C          1.00100        2.84220       -0.77290
C          1.59600       -0.59910       -0.18430
C          2.74670       -2.57730       -1.33450
H          1.77880       -3.09070       -1.35370
H          2.80450       -2.00220       -2.26120
C          1.48340        1.85940        0.11610
C          0.34800        3.96230       -0.25790
H         -0.01540        4.72420       -0.93900
C          4.35060        1.79110       -0.05990
H          4.02010        2.76150       -0.43760
H          5.41480        1.68500       -0.28890
H          4.23600        1.79190        1.02540
C          2.75630       -1.62780       -0.11400
C          1.30010        2.02470        1.50830
C          1.15030        2.72490       -2.28010
H          1.51000        1.71650       -2.48720
C          2.71720       -2.49050        1.16620
H          2.73850       -1.83760        2.04400
H          1.77150       -3.03900        1.20870
C          3.82840       -4.43040        0.00540
H          4.66250       -5.13840        0.03730
H          2.90590       -5.02480        0.03760
C          3.86170       -3.50470        1.22130
H          4.82580       -2.98200        1.25790
H          3.78870       -4.08710        2.14510
C          3.85850       -3.62880       -1.29540
H          3.75320       -4.29880       -2.15440
H          4.83720       -3.14540       -1.40140
C          0.59740        3.13430        1.97110
H          0.43710        3.25460        3.03770
C          1.86890        1.05580        2.53210
H          2.46960        0.32590        1.99230
C          0.12610        4.10420        1.10030
H         -0.40390        4.97010        1.48180
C          3.58000        0.64040       -0.70040
C          3.84580        0.64310       -2.21610
H          3.18000       -0.04560       -2.73860
H          4.87780        0.33960       -2.41700
H          3.70900        1.63520       -2.64660
C          2.17510        3.73950       -2.80480
H          2.36500        3.58420       -3.87150
H          3.12850        3.67250       -2.27630
H          1.80220        4.76120       -2.67750
C          3.99290       -0.70400       -0.08460
H          4.29010       -0.53790        0.95590
H          4.85420       -1.13300       -0.59920
C         -0.17290        2.90860       -3.03440
H         -0.56210        3.92640       -2.93350
H         -0.94720        2.22360       -2.68530
H         -0.01940        2.72320       -4.10180
C          2.79080        1.77010        3.52840
H          2.22720        2.42890        4.19600
H          3.54190        2.38070        3.02080
H          3.31230        1.03860        4.15330
C          0.77170        0.29480        3.28180
H          1.21220       -0.40590        3.99800
H          0.14840       -0.28300        2.59680
H          0.12720        0.97940        3.84310
91
V-Br in toluene
Br        -0.83880        0.46860       -2.16100
N          2.27150        0.11010       -0.11300
C          2.59820       -1.81900        1.37200
C          1.13710        0.76080       -0.07500
C          1.29510        2.58100        1.57250
H          0.29370        2.30110        1.90960
H          1.99760        1.97890        2.15170
C          2.43980       -1.32740        0.06200
C          2.88780       -3.17130        1.53650
H          3.00700       -3.56850        2.53810
C          4.28420        0.56960       -1.51620
H          4.72950       -0.42070       -1.40420
H          5.09500        1.28750       -1.66560
H          3.65390        0.58520       -2.40620
C         -2.21890       -2.28320        1.55540
H         -2.31380       -2.37930        2.64430
H         -1.19880       -1.98910        1.33050
H         -2.35380       -3.28050        1.13010
C          1.42260        2.25270        0.05430
C          2.49130       -2.18420       -1.05010
C         -5.16430        0.45440        0.00720
C         -4.54910       -1.74120        0.81790
C         -3.22650       -1.30740        0.99350
C         -3.83800        0.88340        0.15950
C         -2.85930        0.00670        0.66320
C         -1.44300        0.50640        0.89670
H         -1.11600        0.16190        1.88690
H         -1.46890        1.59370        0.98320
C          2.39040       -0.98120        2.62440
H          2.30300        0.06070        2.32830
C          0.48850        3.18660       -0.73020
H          0.58130        2.98260       -1.79780
H         -0.54780        2.97250       -0.46320
C          0.61740        4.96300        1.05060
H          0.83550        6.01510        1.25610
H         -0.42670        4.79000        1.34130
C          0.77520        4.65900       -0.43680
H          1.79160        4.91860       -0.75950
H          0.09440        5.27820       -1.02740
C          1.52730        4.06160        1.88060
H          1.36030        4.22600        2.94910
H          2.57440        4.32440        1.68710
C          2.79880       -3.52550       -0.82430
H          2.84490       -4.20320       -1.66910
C         -5.51010       -0.87590        0.28300
C         -3.46190        2.29540       -0.23100
H         -3.39150        2.96170        0.63820
H         -4.18370        2.73210       -0.92020
H         -2.50310        2.30820       -0.74680
C          2.11470       -1.77680       -2.46530
H          1.87940       -0.71160       -2.47060
C          3.01170       -4.01810        0.44970
H          3.24490       -5.06650        0.59800
C         -6.23270        1.43280       -0.43300
H         -6.06560        2.42240       -0.00400
H         -7.22410        1.11800       -0.10610
H         -6.26700        1.54870       -1.52280
C          3.50550        0.97970       -0.27200
C          4.43700        0.89500        0.93510
H          3.98270        1.27290        1.85080
H          5.31830        1.50600        0.72690
H          4.77660       -0.12880        1.09980
C          3.54790       -1.08830        3.62270
H          3.41830       -0.35550        4.42480
H          4.51730       -0.90720        3.15450
H          3.58440       -2.07610        4.09090
C          2.87330        2.36400       -0.44310
H          2.86420        2.63490       -1.50220
H          3.44880        3.12450        0.08500
C         -6.90560       -1.38030       -0.01630
H         -6.89540       -2.43710       -0.28680
H         -7.34970       -0.85000       -0.85960
H         -7.58470       -1.26720        0.83760
C          1.07000       -1.35820        3.30320
H          1.09570       -2.38750        3.67410
H          0.23600       -1.27700        2.60750
H          0.87430       -0.69630        4.15220
C         -4.92920       -3.14560        1.23240
H         -4.67960       -3.88170        0.45870
H         -5.99520       -3.23650        1.44030
H         -4.40490       -3.44620        2.14160
C          3.22590       -2.04270       -3.48790
H          3.40430       -3.11550       -3.60840
H          4.17460       -1.57880       -3.21330
H          2.92900       -1.65140       -4.46530
C          0.84040       -2.52200       -2.88890
H          0.48090       -2.13750       -3.84690
H          0.04160       -2.39310       -2.15790
H          1.03580       -3.59280       -3.00640
B         -0.30980        0.02090       -0.16330
H         -0.14270       -1.16750       -0.17760
61
TS-IV-VI-Br in toluene
B         -0.77890        1.51430       -0.38510
C         -0.59800        0.22890        0.17990
C         -1.13980       -1.80090        1.37260
C          0.25620       -1.28830        1.76960
H         -1.74580       -2.02140        2.25390
H         -1.02610       -2.73570        0.81600
N          0.56530       -0.43130        0.60830
C          1.87860       -0.22220        0.10830
C          2.42000       -1.14390       -0.80640
C          2.62890        0.89790        0.50890
C          3.74790       -0.98830       -1.20470
C          3.95000        1.02230        0.09070
C          4.51670        0.06680       -0.74100
H          4.18450       -1.69770       -1.89910
H          4.54080        1.87510        0.40510
H          5.55120        0.16380       -1.05240
C         -1.78640       -0.71520        0.46760
C         -2.95310       -0.00360        1.18090
H         -2.60550        0.39540        2.13870
H         -3.26310        0.85840        0.58010
C         -2.30710       -1.33240       -0.84750
H         -1.48870       -1.86560       -1.34070
C          1.90930        2.02340        1.22350
H          1.16190        1.58400        1.88220
C          1.55550       -2.21780       -1.44220
H          0.68800       -2.36030       -0.79840
H         -2.60320       -0.52040       -1.52190
C          1.02850       -1.70820       -2.79060
H          0.47110       -0.77650       -2.66190
H          1.85210       -1.51840       -3.48700
H          0.36090       -2.44510       -3.24870
C          2.25800       -3.56710       -1.59880
H          2.69960       -3.90580       -0.65720
H          1.54200       -4.32530       -1.92900
H          3.05470       -3.53010       -2.34800
C          1.15630        2.81740        0.15560
H          0.70590        2.10860       -0.60740
H          0.42530        3.51130        0.56700
H          1.83530        3.36910       -0.50510
C          2.79220        2.94960        2.05500
H          2.17350        3.66730        2.60050
H          3.37330        2.38270        2.78700
H          3.48870        3.52360        1.43670
C          0.19330       -0.46600        3.06720
H         -0.17920       -1.07990        3.89290
H          1.18770       -0.10260        3.34340
H         -0.47270        0.39370        2.95660
C          1.25750       -2.42210        1.96510
H          1.30940       -3.08370        1.09950
H          2.26060       -2.03750        2.16700
H          0.95190       -3.02330        2.82600
C         -4.16930       -0.90990        1.38840
H         -3.92140       -1.71660        2.08910
H         -4.97640       -0.33520        1.85330
C         -3.50560       -2.25760       -0.63310
H         -3.84430       -2.65230       -1.59620
H         -3.20630       -3.12380       -0.02880
C         -4.64550       -1.52100        0.07040
H         -5.01270       -0.72110       -0.58570
H         -5.48710       -2.19800        0.24730
Br        -1.90610        2.70690       -1.34990
61
VI-Br in toluene
N          0.01850        0.47500       -0.59600
C          5.16670        0.10640        0.58610
H          5.19710       -0.77730        1.23540
H          6.19310        0.47530        0.50170
C          4.63850       -0.30050       -0.78930
H          4.73800        0.54400       -1.48200
H          5.24470       -1.11150       -1.20300
C          3.17980       -0.75550       -0.72180
H          3.11690       -1.66930       -0.12410
H          2.81690       -1.00500       -1.72310
C          2.26650        0.31390       -0.07490
C          0.86940       -0.22810        0.09460
C         -1.39150        0.14030       -0.66120
C         -2.35450        1.01030       -0.13410
C         -2.03550        2.24530        0.69600
H         -0.95320        2.38050        0.70510
C         -2.46450        2.04290        2.15510
H         -2.19400        2.92260        2.74770
H         -1.98060        1.16760        2.58820
H         -3.54750        1.90750        2.23330
C         -2.69250        3.51720        0.14480
H         -2.51300        3.66070       -0.92180
H         -2.31360        4.39700        0.67360
H         -3.77570        3.49100        0.29680
C         -1.72930       -1.10710       -1.21710
C         -0.65100       -2.12520       -1.54320
H          0.14840       -1.60170       -2.07280
C         -0.04300       -2.69010       -0.23990
H          0.76890       -3.36880       -0.53320
H         -0.79330       -3.32010        0.25270
C          4.27180        1.16460        1.23040
H          4.32170        2.09340        0.64770
H          4.63240        1.40640        2.23420
C          2.82550        0.67970        1.31820
H          2.18710        1.44280        1.77490
H          2.77670       -0.20410        1.96110
C          2.06600        1.56200       -0.95930
H          2.10290        2.46500       -0.34360
H          2.82710        1.66360       -1.73380
C          0.67460        1.42780       -1.58330
C          0.70580        0.74960       -2.95720
H          1.13530        1.44360       -3.68340
H         -0.30230        0.49290       -3.29280
H          1.31440       -0.15480       -2.95890
C         -0.02120        2.77000       -1.73300
H          0.54660        3.36130       -2.45580
H         -0.05090        3.33340       -0.80210
H         -1.03350        2.65540       -2.12440
C         -1.11570       -3.24540       -2.47180
H         -1.84080       -3.90390       -1.98460
H         -0.25900       -3.86460       -2.75170
H         -1.56490       -2.85840       -3.39200
C         -3.07940       -1.41120       -1.34920
H         -3.37680       -2.35830       -1.78060
C         -4.05600       -0.52580       -0.91720
H         -5.10430       -0.77750       -1.03440
C         -3.69450        0.65600       -0.29910
H         -4.46500        1.31190        0.09010
B          0.54580       -1.62220        0.84960
Br        -0.75490       -1.28030        2.44440
H          1.54730       -2.02500        1.38440
91
TS-II-V-Br in toluene
C         -1.91590       -2.76970       -1.77640
C         -0.60960       -2.49520       -2.03390
C         -0.19040       -2.20750        0.50130
C         -2.45380       -2.62050       -0.41720
C         -1.65920       -2.31690        0.64280
C         -3.92490       -2.89170       -0.18500
H         -4.51780       -2.82480       -1.09500
H         -4.35300       -2.18050        0.52320
H         -4.07660       -3.89390        0.23200
C          0.25850       -2.22440       -0.90780
C          1.68720       -1.96850       -0.93610
H          2.37060       -2.60140       -0.36800
H          1.83470       -1.09540        0.13820
H          2.12180       -1.60570       -1.85880
C         -2.20090       -2.27880        2.04560
H         -1.55830       -1.69070        2.69950
H         -2.27100       -3.28820        2.46830
H         -3.19580       -1.83900        2.08820
C          0.04940       -2.52260       -3.38410
H          0.83880       -3.28070       -3.42110
H          0.52260       -1.55690       -3.59190
H         -0.64540       -2.71490       -4.19870
C          0.57720       -3.03620        1.53520
H          0.24600       -2.80660        2.54760
H          1.65520       -2.86200        1.52430
H          0.38980       -4.10120        1.35780
C         -2.85420       -3.25680       -2.85250
H         -2.33210       -3.53250       -3.76610
H         -3.60550       -2.50440       -3.11550
H         -3.39360       -4.14520       -2.51360
B          0.57380       -0.84420       -0.07920
Br         4.21450       -1.75020        1.52300
N         -0.44610        1.51600       -0.12420
C          1.65910        1.40100       -1.13720
C          0.50660        0.65520       -0.44050
C          0.26100        1.39080        2.72880
H          0.91330        1.68610        1.90440
C         -1.15140        1.18590        2.19180
C         -0.16530        2.94420       -0.56880
C          4.13180        1.58180       -2.79540
H          4.89700        2.17670       -3.30240
H          4.38680        0.52820       -2.96480
C          0.31000        2.50870        3.78100
H         -0.20120        3.41820        3.45660
H          1.35100        2.75940        4.00250
H         -0.15220        2.18920        4.71920
C          1.64440        1.12180       -2.66200
H          1.78940        0.05140       -2.82070
H          0.67310        1.36590       -3.09600
C         -0.88970        3.32550       -1.86690
H         -1.93700        3.56140       -1.69790
H         -0.82560        2.55380       -2.63330
H         -0.41640        4.22740       -2.26230
C         -2.17270        0.97910        3.11580
H         -1.92930        0.93490        4.17120
C         -2.83620        1.11020        0.40420
C          1.33890        2.86530       -0.78840
H          1.85350        3.12280        0.14200
H          1.66790        3.57100       -1.54910
C         -3.29010        1.31870       -1.03110
H         -2.40390        1.44600       -1.64930
C         -1.50250        1.23040        0.82610
C          2.75750        1.86850       -3.40140
H          2.73800        1.57770       -4.45600
H          2.56440        2.94710       -3.37780
C          3.05590        1.05150       -0.58370
H          3.08260        1.22070        0.49580
H          3.29480       -0.00320       -0.71370
C          0.84010        0.10390        3.32420
H          0.21550       -0.26250        4.14560
H          1.84210        0.28730        3.71940
H          0.93310       -0.67830        2.57490
C          4.14640        1.85570       -1.29160
H          4.01880        2.92960       -1.10830
H          5.11300        1.57750       -0.86470
C         -4.15240        2.58720       -1.12320
H         -5.12900        2.42150       -0.65860
H         -4.32580        2.85950       -2.16860
H         -3.69570        3.44040       -0.61540
C         -0.53900        3.95210        0.50880
H         -0.29830        4.95180        0.13850
H          0.02400        3.79190        1.42660
H         -1.60670        3.92710        0.73870
C         -3.81280        0.89290        1.37550
H         -4.84900        0.79430        1.07100
C         -3.48980        0.82860        2.71870
H         -4.26530        0.66680        3.45910
C         -4.05620        0.13450       -1.61570
H         -3.42420       -0.74870       -1.64510
H         -4.37010        0.36630       -2.63800
H         -4.95470       -0.10060       -1.03840
30
C6Me6 in DCM
C          1.13850        0.81940        0.01440
C          1.27890       -0.57640       -0.01170
C         -1.13850       -0.81940       -0.01440
C         -0.14020        1.39620       -0.01020
C         -1.27890        0.57640        0.01170
C         -0.29290        2.89970       -0.08610
H         -0.36010        3.35780        0.90790
H         -1.19250        3.18140       -0.63490
H          0.54960        3.36200       -0.60150
C          0.14020       -1.39620        0.01020
C          0.29290       -2.89970        0.08610
H          0.36020       -3.35780       -0.90780
H         -0.54960       -3.36200        0.60150
H          1.19250       -3.18140        0.63500
C         -2.65770        1.19470        0.08500
H         -3.34860        0.55930        0.64090
H         -3.08930        1.35580       -0.91020
H         -2.63770        2.15930        0.59290
C          2.65770       -1.19460       -0.08500
H          2.63770       -2.15930       -0.59290
H          3.08940       -1.35580        0.91020
H          3.34860       -0.55930       -0.64090
C         -2.36670       -1.70030       -0.08460
H         -2.74200       -1.96120        0.91210
H         -2.16060       -2.63350       -0.61020
H         -3.18050       -1.20970       -0.62020
C          2.36670        1.70030        0.08460
H          3.18050        1.20960        0.62010
H          2.16060        2.63350        0.61030
H          2.74200        1.96120       -0.91210
91
II-Br in DCM
Br         5.09580       -0.38480       -0.56560
N          0.19800       -0.64900        0.87780
C         -1.65230        1.77780       -1.91620
C          1.07480        1.49700        0.81350
C         -3.61350        0.29630       -1.44840
C         -2.12810        0.35650       -1.73440
C         -0.04880        0.54400        0.41710
C         -2.68740        1.67450        0.20980
C         -3.92480        1.03380       -0.38300
C          1.71070       -2.10160       -1.14230
H          2.10210       -1.33040       -0.48170
C          0.30480       -2.49260       -0.70120
C          1.24030       -0.64080        1.99360
C          2.41920        4.15090        0.54900
H          3.26780        4.81610        0.73410
H          1.67530        4.73040       -0.01370
C          2.65470       -3.30880       -1.03520
H          2.53300       -3.83860       -0.08700
H          3.68530       -2.95020       -1.10210
H          2.47700       -4.02460       -1.84430
C         -1.98840        2.54110       -0.80850
C          0.65340        2.71610        1.65560
H         -0.14770        3.24610        1.14570
H          0.26400        2.38610        2.62120
C          0.51220       -0.40330        3.32310
H         -0.00860       -1.29690        3.66300
H         -0.20540        0.41720        3.26380
H          1.26150       -0.14850        4.07590
C         -0.81200        2.22190       -3.06920
H          0.02180        1.53720       -3.23760
H         -0.41210        3.22660       -2.92820
H         -1.42190        2.21910       -3.97790
C         -0.29640       -3.59650       -1.30380
H          0.21840       -4.09750       -2.11590
C         -1.62870       -2.33850        0.81490
C          2.05510        0.57950        1.57680
H          2.88490        0.27740        0.92970
H          2.48090        1.06830        2.45260
C         -2.82290        2.18800        1.62750
H         -3.58340        2.97190        1.69900
H         -1.89330        2.59320        2.02180
H         -3.13180        1.37180        2.28650
C         -2.31600       -1.78720        2.05100
H         -1.85940       -0.82680        2.29560
C         -0.40350       -1.85530        0.33410
C          1.80660        3.69850        1.87280
H          1.43010        4.55930        2.43340
H          2.58440        3.23850        2.49240
C         -1.62630        3.98360       -0.62670
H         -0.58500        4.19530       -0.87800
H         -1.81750        4.32310        0.39100
H         -2.25640        4.57950       -1.29450
C          1.69460        1.98670       -0.52110
H          2.04320        1.12460       -1.09700
H          0.92590        2.49780       -1.10580
C         -1.61070       -0.65580       -2.72790
H         -2.06190       -0.50370       -3.71440
H         -1.85630       -1.66640       -2.40070
H         -0.53380       -0.60440       -2.84710
C         -5.28120        1.37700        0.14680
H         -5.47950        2.45080        0.04770
H         -5.37410        1.13420        1.21050
H         -6.07090        0.84350       -0.38550
C          1.80180       -1.51570       -2.55270
H          1.33510       -2.16730       -3.29850
H          2.85810       -1.38870       -2.80320
H          1.33930       -0.52840       -2.61320
C          2.85690        2.94840       -0.28360
H          3.67540        2.41330        0.20950
H          3.24470        3.27400       -1.25350
C         -4.53880       -0.42410       -2.37710
H         -4.48760       -0.00930       -3.39040
H         -5.57600       -0.36260       -2.04290
H         -4.27550       -1.48430       -2.45420
C         -2.09160       -2.75530        3.22300
H         -2.65110       -3.68130        3.05730
H         -2.44080       -2.31180        4.16020
H         -1.03990       -3.02640        3.34020
C          2.05240       -1.92170        2.09720
H          2.59900       -1.88950        3.04270
H          2.78820       -2.01690        1.30090
H          1.40920       -2.80520        2.11900
C         -2.18240       -3.44360        0.16970
H         -3.13010       -3.83960        0.51560
C         -1.53330       -4.05960       -0.88820
H         -1.98570       -4.91580       -1.37630
C         -3.81590       -1.54900        1.86480
H         -4.01390       -0.92460        0.99400
H         -4.22320       -1.05400        2.75140
H         -4.35880       -2.49070        1.74210
B         -1.39370        0.87290       -0.38510
91
TS-II-V-Br in DCM
C         -3.82280        1.46280       -0.91730
C         -2.74230        2.24900       -1.15790
C         -1.53990        0.22400       -2.24120
C         -3.74820        0.01090       -1.12950
C         -2.69050       -0.57410       -1.75100
C         -4.92840       -0.83080       -0.69600
H         -5.53020       -0.33370        0.06270
H         -4.60040       -1.77980       -0.26930
H         -5.58920       -1.06270       -1.53930
C         -1.59200        1.63740       -1.79230
C         -0.37000        2.30390       -2.19030
H         -0.08990        2.32310       -3.24320
H          0.53780        1.25340       -2.05390
H         -0.09960        3.20870       -1.65970
C         -2.72570       -2.02300       -2.15880
H         -1.72410       -2.43830       -2.25430
H         -3.22370       -2.13170       -3.13030
H         -3.27070       -2.64040       -1.44780
C         -2.65320        3.72610       -0.89790
H         -2.48790        4.27920       -1.82900
H         -1.80420        3.94480       -0.24170
H         -3.54080        4.12820       -0.41440
C         -1.17000       -0.07860       -3.69600
H         -1.01070       -1.14480       -3.85200
H         -0.25710        0.42280       -4.01910
H         -1.98500        0.23600       -4.35750
C         -5.13100        2.03650       -0.43360
H         -5.18540        3.11390       -0.57850
H         -5.29710        1.83410        0.63030
H         -5.96920        1.59640       -0.97900
B         -0.32930        0.75370       -1.23050
Br         4.67950       -0.99230       -1.11190
N          0.45410       -0.29120        0.99780
C          1.56350        1.68740        0.48470
C          0.49090        0.66020        0.09420
C          1.25090       -2.59630       -0.65260
H          1.86080       -1.71990       -0.43610
C         -0.04290       -2.53600        0.14600
C          1.53720       -0.19680        2.07220
C          2.75260        4.41470        0.54500
H          3.47420        5.12970        0.95130
H          2.18390        4.94400       -0.23110
C          2.08300       -3.83150       -0.28630
H          2.18680       -3.95400        0.79440
H          3.08330       -3.71720       -0.71220
H          1.63670       -4.74720       -0.68770
C          0.82400        2.88610        1.13780
H          0.16140        3.33450        0.39230
H          0.18060        2.54290        1.95170
C          0.99640        0.20150        3.44620
H          0.37820       -0.58280        3.87970
H          0.44130        1.13930        3.43750
H          1.85950        0.33630        4.10190
C         -0.88430       -3.64670        0.12690
H         -0.60450       -4.50710       -0.47110
C         -1.62000       -1.44300        1.68660
C          2.42510        0.88840        1.47800
H          3.24560        0.42320        0.92360
H          2.85200        1.51120        2.26250
C         -2.04010       -0.33110        2.63600
H         -1.26550        0.43090        2.63110
C         -0.43390       -1.43510        0.93220
C          1.79120        3.95760        1.64270
H          1.21320        4.80700        2.01900
H          2.36310        3.57150        2.49330
C          2.47920        2.20620       -0.64440
H          3.00630        1.35920       -1.09410
H          1.91070        2.70860       -1.42650
C          1.00870       -2.57120       -2.16250
H          0.39880       -3.42010       -2.49080
H          1.97220       -2.61820       -2.67720
H          0.51390       -1.64810       -2.46060
C          3.47720        3.22930       -0.09560
H          4.14170        2.75710        0.63590
H          4.11540        3.57500       -0.91400
C         -2.19350       -0.86960        4.06710
H         -3.12050       -1.44280        4.16480
H         -2.23960       -0.04120        4.78020
H         -1.37070       -1.52580        4.35920
C          2.28410       -1.51760        2.22560
H          3.00680       -1.39630        3.03670
H          2.84430       -1.77490        1.32770
H          1.61250       -2.33530        2.49870
C         -2.43240       -2.57420        1.60700
H         -3.35750       -2.59960        2.17230
C         -2.06970       -3.66890        0.84180
H         -2.71210       -4.54190        0.80370
C         -3.33130        0.36700        2.21510
H         -3.19260        0.89770        1.27590
H         -3.62310        1.09550        2.97800
H         -4.15380       -0.34390        2.09690
91
V-Br in DCM
Br        -0.85620        0.49440       -2.17580
N          2.27480        0.10750       -0.10380
C          2.56990       -1.84190        1.36330
C          1.14410        0.76240       -0.07350
C          1.28700        2.57330        1.58790
H          0.27810        2.30270        1.90980
H          1.97770        1.96330        2.17260
C          2.42960       -1.33280        0.05750
C          2.83130       -3.20280        1.51370
H          2.93650       -3.61320        2.51160
C          4.30540        0.57140       -1.48100
H          4.74510       -0.42180       -1.37190
H          5.12100        1.28760       -1.61060
H          3.68650        0.60070       -2.37850
C         -2.20730       -2.28860        1.53670
H         -2.33400       -2.42860        2.61710
H         -1.18610       -1.96870        1.35770
H         -2.31610       -3.27180        1.07160
C          1.43240        2.25200        0.06930
C          2.47970       -2.17750       -1.06490
C         -5.16540        0.45590        0.01870
C         -4.53910       -1.74670        0.80690
C         -3.21630       -1.30880        0.98300
C         -3.83860        0.88810        0.16840
C         -2.85330        0.00970        0.66040
C         -1.43750        0.51190        0.88620
H         -1.10020        0.16610        1.87190
H         -1.46150        1.59890        0.97220
C          2.38550       -1.01630        2.62770
H          2.31390        0.03120        2.34950
C          0.50960        3.19160       -0.72160
H          0.61580        2.99240       -1.78910
H         -0.53040        2.98100       -0.46480
C          0.62870        4.96050        1.06760
H          0.85060        6.01100        1.27850
H         -0.41920        4.79070        1.34720
C          0.80010        4.66180       -0.41960
H          1.82180        4.91520       -0.72950
H          0.12840        5.28720       -1.01490
C          1.52640        4.05120        1.90270
H          1.35010        4.21280        2.97030
H          2.57640        4.30690        1.71770
C          2.75860       -3.52770       -0.85310
H          2.80350       -4.19500       -1.70630
C         -5.50630       -0.87940        0.28370
C         -3.47010        2.30630       -0.20850
H         -3.40020        2.96240        0.66810
H         -4.19770        2.74660       -0.88950
H         -2.51080        2.32960       -0.72310
C          2.13670       -1.74600       -2.48180
H          1.91610       -0.67750       -2.47690
C          2.94770       -4.03990        0.41790
H          3.15990       -5.09420        0.55620
C         -6.23950        1.43490       -0.40770
H         -6.07160        2.42190        0.02690
H         -7.22780        1.11320       -0.07880
H         -6.27960        1.55910       -1.49630
C          3.51580        0.97560       -0.24220
C          4.43550        0.88130        0.97250
H          3.97450        1.25680        1.88560
H          5.31770        1.49290        0.77030
H          4.77390       -0.14360        1.13310
C          3.55040       -1.16070        3.61350
H          3.44880       -0.42510        4.41710
H          4.51890       -1.00500        3.13410
H          3.56060       -2.15150        4.07690
C          2.88860        2.36200       -0.41100
H          2.89230        2.63910       -1.46860
H          3.46030        3.11620        0.12940
C         -6.90250       -1.38500       -0.01180
H         -6.89100       -2.43950       -0.29090
H         -7.35410       -0.84620       -0.84570
H         -7.57510       -1.28170        0.84830
C          1.06710       -1.37880        3.31790
H          1.06350       -2.42460        3.64030
H          0.22130       -1.23080        2.64750
H          0.91720       -0.75020        4.20090
C         -4.90910       -3.15780        1.20780
H         -4.64760       -3.88410        0.42880
H         -5.97520       -3.26080        1.40840
H         -4.38420       -3.46100        2.11590
C          3.26850       -2.01200       -3.48200
H          3.43330       -3.08600       -3.61230
H          4.21500       -1.56450       -3.17520
H          3.00110       -1.60070       -4.45990
C          0.86610       -2.47300       -2.94600
H          0.53370       -2.07090       -3.90700
H          0.05140       -2.34650       -2.23180
H          1.05650       -3.54340       -3.07470
B         -0.30800        0.03130       -0.17980
H         -0.15430       -1.15930       -0.21090
91
TS-II-III-Br in DCM
C          3.51220       -1.71510       -0.75380
C          2.29990       -2.19630       -1.10170
C          1.60340        0.19930       -1.85560
C          3.78890       -0.27510       -0.74650
C          2.94760        0.59740       -1.34880
C          5.09370        0.19330       -0.14540
H          5.40930       -0.46090        0.66860
H          5.00430        1.19690        0.27280
H          5.90570        0.21630       -0.88230
C          1.18070       -1.26490       -1.41870
C          0.04050       -1.85800       -2.24600
H          0.41410       -2.28570       -3.18340
H         -0.71030       -1.11340       -2.50440
H         -0.48300       -2.63820       -1.69250
C          3.32480        2.03540       -1.61880
H          2.44500        2.67730       -1.69080
H          3.86300        2.12040       -2.57070
H          3.97310        2.45370       -0.84750
C          2.07730       -3.68870       -1.24000
H          2.63160       -4.10260       -2.09070
H          1.03110       -3.94830       -1.38390
H          2.41390       -4.21880       -0.34490
C          1.26220        0.74810       -3.23340
H          0.99340        1.80820       -3.21060
H          0.43420        0.21130       -3.69450
H          2.12280        0.63930       -3.90210
C          4.65670       -2.64170       -0.41700
H          4.51390       -3.63940       -0.83130
H          4.77470       -2.75210        0.66800
H          5.60640       -2.26650       -0.80670
B          0.69040       -0.02580       -0.62050
N         -1.57800        0.34670        0.57000
C         -3.02910       -0.56850       -1.19090
C         -0.36390        0.73370        0.26380
C         -0.51340        3.02920       -0.53840
H          0.14400        2.71920       -1.35660
H         -1.53580        2.82720       -0.85740
C         -2.26200       -0.79440       -0.02800
C         -3.66060       -1.65700       -1.78720
H         -4.23170       -1.50240       -2.69550
C         -2.49980        0.41820        2.87920
H         -3.24220       -0.36510        2.71670
H         -2.89040        1.09770        3.64090
H         -1.57560       -0.02030        3.25670
C         -0.15730        2.18010        0.72120
C         -2.15950       -2.07700        0.53740
C         -3.20900        0.79080       -1.84930
H         -2.82060        1.54120       -1.17310
C          1.24630        2.58030        1.19410
H          1.47740        2.03510        2.10610
H          1.98090        2.25510        0.45660
C          1.04690        4.88900        0.16930
H          1.12140        5.96280        0.36590
H          1.77510        4.65560       -0.61740
C          1.38330        4.08580        1.42170
H          0.72240        4.39840        2.24040
H          2.40570        4.29780        1.74890
C         -0.35400        4.53400       -0.31620
H         -0.58050        5.04710       -1.25590
H         -1.09200        4.88240        0.41590
C         -2.83820       -3.12350       -0.09110
H         -2.76650       -4.11920        0.33130
C         -1.32090       -2.42740        1.75230
H         -0.83980       -1.52570        2.12380
C         -3.57360       -2.92680       -1.24410
H         -4.07670       -3.76120       -1.72020
C         -2.25940        1.22790        1.60890
C         -3.59670        1.79500        1.14140
H         -3.49620        2.53810        0.35110
H         -4.05650        2.29370        1.99790
H         -4.27830        1.00630        0.81730
C         -4.68540        1.12240       -2.09350
H         -4.78360        2.16810       -2.39920
H         -5.28890        0.97390       -1.19480
H         -5.11090        0.50660       -2.89090
C         -1.20130        2.31680        1.83820
H         -0.70980        2.15470        2.79960
H         -1.66310        3.30410        1.86180
C         -2.40840        0.91710       -3.14510
H         -2.65960        0.12420       -3.85630
H         -1.33860        0.87540       -2.94470
H         -2.61620        1.87930       -3.62300
C         -2.16190       -3.04570        2.87490
H         -2.51910       -4.04390        2.60140
H         -3.03430       -2.43950        3.12910
H         -1.55210       -3.15070        3.77730
C         -0.18450       -3.37490        1.36190
H          0.40730       -3.62660        2.24590
H          0.48600       -2.88700        0.65770
H         -0.56430       -4.30470        0.92510
Br         1.65430       -0.52990        2.20080
91
III-Br in DCM
C         -3.81870       -1.38000        0.66110
C         -2.55320       -1.79410        0.87720
C         -1.84020        0.66580        1.31270
C         -4.17100        0.05960        0.67320
C         -3.26020        1.00060        0.99070
C         -5.59900        0.41170        0.32320
H         -5.89690       -0.03550       -0.63090
H         -5.75950        1.48550        0.24310
H         -6.30410        0.04120        1.07590
C         -1.43690       -0.83740        1.16010
C         -0.49130       -1.36410        2.22870
H         -1.00030       -1.49450        3.19330
H          0.33920       -0.68780        2.38610
H         -0.05210       -2.32190        1.95020
C         -3.60350        2.47520        1.01050
H         -2.70460        3.08900        0.93830
H         -4.12250        2.77370        1.92930
H         -4.24140        2.75530        0.16970
C         -2.19090       -3.26520        0.92580
H         -2.32510       -3.68440        1.93100
H         -1.14790       -3.42600        0.65210
H         -2.79220       -3.86270        0.23990
C         -1.34410        1.39100        2.56080
H         -1.47350        2.47340        2.47970
H         -0.28670        1.21800        2.75740
H         -1.89870        1.06510        3.45070
C         -4.95510       -2.35100        0.42710
H         -4.66780       -3.38660        0.59890
H         -5.34430       -2.28260       -0.59570
H         -5.79640       -2.14280        1.09530
B         -0.88590        0.23170        0.10670
N          1.68870        0.07460       -0.48800
C          2.59410       -1.48240        1.20230
C          0.59710        0.77100       -0.25910
C          1.36470        2.83030        0.82180
H          0.54330        2.72070        1.53180
H          2.20360        2.26160        1.22250
C          1.90840       -1.29290       -0.01950
C          2.75690       -2.78450        1.67190
H          3.26840       -2.94120        2.61490
C          2.95520        0.06810       -2.64240
H          3.45800       -0.88620       -2.47910
H          3.60400        0.68440       -3.26990
H          2.02390       -0.09470       -3.18430
C          0.89840        2.24690       -0.54540
C          1.43370       -2.39450       -0.75980
C          3.21680       -0.37950        2.05500
H          3.08790        0.56530        1.54130
C         -0.25900        3.11760       -1.05180
H         -0.58660        2.75950       -2.02660
H         -1.10860        3.00200       -0.37440
C          0.59090        5.14830        0.19950
H          0.89260        6.19560        0.10110
H         -0.24280        5.12010        0.91300
C          0.12190        4.59640       -1.14360
H          0.91560        4.73000       -1.88970
H         -0.74290        5.16030       -1.50580
C          1.74280        4.30950        0.74450
H          2.02600        4.64890        1.74570
H          2.62610        4.44100        0.10910
C          1.62950       -3.67220       -0.23320
H          1.26300       -4.52810       -0.78810
C          0.74420       -2.31580       -2.11480
H          0.59300       -1.26850       -2.36810
C          2.27430       -3.87440        0.97230
H          2.40540       -4.87770        1.36240
C          2.73330        0.81200       -1.32990
C          4.09640        0.97790       -0.66520
H          4.07800        1.61500        0.21800
H          4.75370        1.45570       -1.39520
H          4.53630        0.01290       -0.41490
C          4.72550       -0.62340        2.23010
H          5.20970        0.28240        2.60610
H          5.21470       -0.91170        1.29810
H          4.90740       -1.41980        2.95800
C          2.03290        2.15290       -1.56930
H          1.59860        2.16780       -2.57270
H          2.74250        2.97770       -1.50510
C          2.58740       -0.21540        3.44620
H          2.46700       -1.17660        3.95400
H          1.61430        0.27450        3.41120
H          3.23900        0.40960        4.06440
C          1.60010       -2.97970       -3.20380
H          1.63920       -4.06340       -3.05550
H          2.62640       -2.61090       -3.21800
H          1.15890       -2.79640       -4.18810
C         -0.64000       -2.97100       -2.10780
H         -1.09300       -2.87030       -3.09870
H         -1.30510       -2.48990       -1.39470
H         -0.57790       -4.03910       -1.87790
Br        -1.70300        0.28250       -1.80350
91
TS-III-IV-Br in DCM
C          3.96470       -0.96070       -1.00500
C          3.29270        0.17300       -1.40820
C          2.89320        0.76120        0.95020
C          3.98560       -1.31570        0.37020
C          3.40980       -0.49330        1.33360
C          4.62230       -2.62350        0.75780
H          4.21840       -3.44390        0.15750
H          4.47010       -2.87070        1.80530
H          5.70200       -2.59660        0.57720
C          2.76740        1.08420       -0.43000
C          2.78340        2.54670       -0.84390
H          3.79940        2.92370       -0.67790
H          2.10850        3.17990       -0.28180
H          2.56380        2.68390       -1.89940
C          3.36670       -0.92520        2.78050
H          2.78280       -0.24230        3.39410
H          4.36730       -0.99540        3.21950
H          2.89860       -1.90910        2.87150
C          3.07320        0.45720       -2.87160
H          3.90190        1.02360       -3.31140
H          2.15670        1.02920       -3.02160
H          2.96770       -0.47030       -3.43570
C          2.68620        1.79830        2.02870
H          1.74590        1.65570        2.56470
H          2.70150        2.81090        1.63370
H          3.49310        1.73140        2.76180
C          4.59290       -1.88550       -2.01660
H          4.88860       -1.35590       -2.92200
H          3.89360       -2.67890       -2.30740
H          5.48560       -2.36890       -1.61780
B          0.65230        0.14610       -0.34210
N         -1.85270        0.16900       -0.31070
C         -2.49330       -2.20090       -0.44940
C         -0.59550        0.87680       -0.25500
C         -0.49610        3.08650       -1.55100
H          0.55670        2.87830       -1.72530
H         -1.03100        2.64340       -2.39300
C         -2.10920       -1.08250        0.32260
C         -2.78080       -3.40650        0.18920
H         -3.08470       -4.26230       -0.40560
C         -4.27880        0.69820        0.05260
H         -4.65760       -0.27370       -0.27030
H         -5.03700        1.44990       -0.18660
H         -4.15390        0.67260        1.13710
C         -0.92800        2.38700       -0.23840
C         -2.01600       -1.21270        1.72510
C         -2.59030       -2.15350       -1.96540
H         -2.22000       -1.17700       -2.27650
C         -0.31290        3.12300        0.96610
H         -0.68660        2.67430        1.89170
H          0.76150        2.97010        0.97060
C         -0.08520        5.27270       -0.32890
H         -0.30140        6.34600       -0.33080
H          1.00640        5.16950       -0.37930
C         -0.59080        4.62730        0.96040
H         -1.66820        4.80990        1.06070
H         -0.11400        5.08990        1.83110
C         -0.71330        4.60320       -1.55050
H         -0.29640        5.02610       -2.47080
H         -1.78650        4.82890       -1.56690
C         -2.27570       -2.44700        2.31790
H         -2.18680       -2.54740        3.39520
C         -1.64440       -0.04870        2.62380
H         -1.60550        0.83990        1.99910
C         -2.66420       -3.54180        1.56250
H         -2.87570       -4.49210        2.04160
C         -2.97600        1.07510       -0.65080
C         -3.23950        1.15100       -2.16840
H         -2.30770        1.14110       -2.73600
H         -3.78100        2.07000       -2.41430
H         -3.84670        0.31160       -2.50950
C         -4.04120       -2.31310       -2.43820
H         -4.11420       -2.16500       -3.52050
H         -4.71340       -1.60120       -1.95420
H         -4.41110       -3.31930       -2.21430
C         -2.46240        2.41050       -0.10830
H         -2.73830        2.48540        0.94880
H         -2.91910        3.25950       -0.61990
C         -1.71570       -3.21300       -2.64620
H         -2.03800       -4.22830       -2.39390
H         -0.66850       -3.10560       -2.35900
H         -1.78230       -3.10670       -3.73390
C         -2.68770        0.20320        3.71740
H         -2.72250       -0.61650        4.44180
H         -3.69020        0.32200        3.29670
H         -2.44320        1.11770        4.26780
C         -0.25550       -0.24860        3.23630
H          0.04350        0.63350        3.81280
H          0.48800       -0.42050        2.45540
H         -0.24520       -1.10910        3.91440
Br         0.91200       -1.76890       -0.41260
61
IV-Br in DCM
B          0.47060        1.58310       -0.25070
Br         0.29270        3.37290        0.21780
N         -0.20250       -0.83970       -0.23670
C         -1.95630       -0.54180        1.45240
C          0.72200        0.19710       -0.26510
C          2.80130       -0.46950        0.99640
H          2.84530        0.54890        1.40080
H          2.18820       -1.05100        1.68830
C         -1.56250       -0.58140        0.09780
C         -3.29900       -0.32340        1.75630
H         -3.61240       -0.30090        2.79510
C         -0.37150       -2.89900       -1.65030
H         -1.41370       -3.08340       -1.37370
H          0.10100       -3.86860       -1.83270
H         -0.35050       -2.33330       -2.58280
C          2.12420       -0.39690       -0.39370
C         -2.49490       -0.29230       -0.92000
C         -0.95220       -0.64510        2.58710
H          0.01720       -0.86050        2.14180
C          3.03340        0.41570       -1.33050
H          2.57210        0.47480       -2.32080
H          3.10730        1.44470       -0.95050
C          5.09650       -0.25980       -0.04130
H          6.08530       -0.72250       -0.11850
H          5.24900        0.75540        0.34760
C          4.44320       -0.16990       -1.42130
H          4.39390       -1.17010       -1.86950
H          5.05460        0.44360       -2.09000
C          4.22000       -1.04090        0.93820
H          4.66060       -1.01730        1.93980
H          4.18720       -2.09510        0.63930
C         -3.82880       -0.08130       -0.56880
H         -4.55670        0.13010       -1.34540
C         -2.08630       -0.12390       -2.37400
H         -1.02280       -0.35350       -2.44600
C         -4.23570       -0.11670        0.75530
H         -5.27810        0.04560        1.00860
C          0.37420       -2.17110       -0.52910
C          0.36460       -3.09000        0.70060
H          0.93400       -2.68030        1.53520
H          0.79730       -4.06020        0.44030
H         -0.66180       -3.26170        1.03590
C         -1.28600       -1.76130        3.58010
H         -0.49350       -1.84890        4.32980
H         -1.38850       -2.72850        3.08230
H         -2.22090       -1.55720        4.11180
C          1.79960       -1.79290       -0.97550
H          1.82570       -1.72860       -2.06770
H          2.52000       -2.55560       -0.67640
C         -0.82850        0.70130        3.31120
H         -1.76710        0.97670        3.80310
H         -0.56520        1.49940        2.61240
H         -0.04840        0.65260        4.07730
C         -2.85500       -1.05970       -3.31230
H         -3.91740       -0.79830       -3.34980
H         -2.77780       -2.10290       -2.99830
H         -2.45990       -0.98130       -4.32990
C         -2.26540        1.33390       -2.81740
H         -1.90950        1.46490       -3.84400
H         -1.69710        2.01380       -2.17700
H         -3.31800        1.63370       -2.78500
