46
dBr-tBu-DiKTa
C          3.60160       -0.99890        0.29360
C          3.63090       -2.30000       -0.16250
C          2.46330       -2.90120       -0.63780
C          1.26230       -2.21620       -0.59830
C         -1.26450       -0.84650        0.06950
C          2.39440       -0.29510        0.32400
N         -0.01440       -0.20680       -0.00000
C          1.19700       -0.91740       -0.06990
C          0.02500        1.18420       -0.00340
C         -1.40440       -2.13940        0.59810
C         -2.64290       -2.75360        0.63790
C         -3.77370       -2.08550        0.16260
C         -3.66950       -0.78850       -0.29380
C         -2.42340       -0.15580       -0.32480
C          1.20880        1.87200        0.32390
C          1.22430        3.26360        0.32730
C          0.10690        4.03090       -0.00870
C         -1.05090        3.33310       -0.34060
C         -1.11390        1.93810       -0.33140
Br         5.25110       -3.26120       -0.19910
Br        -5.44660       -2.95200        0.20080
C         -2.38180        1.27810       -0.66710
O         -3.35170        1.87730       -1.11080
C          2.43630        1.13950        0.66310
O          3.43840        1.68290        1.10640
C          0.19140        5.55440        0.00050
C         -1.13650        6.20000       -0.39690
C          1.27240        6.00420       -0.99340
C          0.56390        6.02900        1.41290
H          4.49600       -0.47750        0.61690
H          2.50160       -3.90120       -1.05570
H          0.37640       -2.68440       -1.00880
H         -0.54680       -2.65770        1.00850
H         -2.73930       -3.74940        1.05600
H         -4.53220       -0.21630       -0.61720
H          2.16670        3.72490        0.60860
H         -1.96610        3.84230       -0.62260
H         -1.94200        5.92950        0.29330
H         -1.03460        7.28920       -0.37580
H         -1.44050        5.91550       -1.40940
H          2.25560        5.60040       -0.73420
H          1.35060        7.09660       -0.99600
H          1.03040        5.67630       -2.00920
H          0.63870        7.12130        1.43510
H         -0.19430        5.72360        2.14070
H          1.52610        5.62220        1.73830
91
Mes3-DiKTa
C         -3.65990       -0.74060       -0.41720
C         -3.82460       -2.04460        0.02340
C         -2.69800       -2.70020        0.54500
C         -1.45050       -2.10230        0.56620
C          1.18890       -0.91420       -0.00110
C         -2.41190       -0.10980       -0.39390
N         -0.01530       -0.18540        0.02700
C         -1.27620       -0.81070        0.04700
C          0.04360        1.20300        0.02830
C          1.25510       -2.21030       -0.53370
C          2.45010       -2.90750       -0.52700
C          3.62940       -2.35180       -0.00600
C          3.57240       -1.04480        0.45250
C          2.38000       -0.31400        0.44250
C         -1.07770        1.96950       -0.34310
C         -0.99340        3.36080       -0.35440
C          0.16870        4.03360        0.01910
C          1.26580        3.26340        0.40160
C          1.22680        1.87030        0.39980
C         -5.14800       -2.72180       -0.01940
C          4.89540       -3.13170        0.01260
C          2.42880        1.11670        0.78650
O          3.41890        1.64940        1.27050
C         -2.34040        1.32210       -0.72870
O         -3.28260        1.93860       -1.20890
C          0.23890        5.51940        0.00270
C         -0.32780        6.25920        1.05210
C         -0.25170        7.65090        1.01410
C          0.36990        8.32370       -0.03600
C          0.92110        7.56740       -1.06920
C          0.86940        6.17470       -1.06750
C         -5.44400       -3.59940       -1.07490
C         -6.68440       -4.23450       -1.09800
C         -7.63660       -4.02090       -0.10260
C         -7.31880       -3.14810        0.93650
C         -6.09040       -2.49110        0.99490
C          5.86660       -2.91970       -0.97930
C          7.03890       -3.67320       -0.94720
C          7.27460       -4.62430        0.04440
C          6.29600       -4.81710        1.01770
C          5.10850       -4.08690        1.01910
C          4.07910       -4.31620        2.09060
C          5.64930       -1.90480       -2.06700
C          8.56130       -5.39900        0.07770
C         -4.44380       -3.84730       -2.16950
C         -5.78450       -1.55660        2.13210
C         -8.97970       -4.69100       -0.16380
C          1.46830        5.39260       -2.20310
C         -1.00240        5.56890        2.20480
C          0.46780        9.82280       -0.04240
H         -4.50110       -0.15750       -0.78060
H         -2.81420       -3.69820        0.95840
H         -0.61330       -2.62740        1.00920
H          0.37650       -2.66070       -0.97880
H          2.48280       -3.90600       -0.95420
H          4.45920       -0.53600        0.81880
H         -1.87710        3.90600       -0.67390
H          2.19480        3.73050        0.71640
H         -0.69020        8.22390        1.82840
H          1.40260        8.07490       -1.90260
H         -6.91280       -4.91340       -1.91700
H         -8.04630       -2.97270        1.72630
H          7.78750       -3.51280       -1.72030
H          6.46040       -5.55540        1.79980
H          4.44120       -5.03000        2.83430
H          3.82680       -3.38320        2.60500
H          3.14370       -4.70740        1.67550
H          4.69560       -2.06490       -2.58040
H          5.62120       -0.88600       -1.66620
H          6.44970       -1.95170       -2.80930
H          8.93780       -5.59130       -0.93100
H          9.33950       -4.84460        0.61540
H          8.43620       -6.36030        0.58340
H         -4.14000       -2.91100       -2.64910
H         -3.52990       -4.31180       -1.78370
H         -4.85830       -4.50560       -2.93680
H         -6.58910       -1.56530        2.87120
H         -4.85240       -1.83060        2.63700
H         -5.65870       -0.52650        1.78180
H         -8.91920       -5.66290       -0.66150
H         -9.39510       -4.84570        0.83590
H         -9.69750       -4.08110       -0.72490
H          1.83600        6.06040       -2.98570
H          2.30690        4.77320       -1.86730
H          0.73540        4.71250       -2.64960
H         -0.34340        4.82510        2.66450
H         -1.29420        6.28860        2.97330
H         -1.90360        5.03490        1.88450
H         -0.34560       10.27860        0.52860
H          1.41070       10.15670        0.40670
H          0.43390       10.22060       -1.06070
34
tBr-DiKTa
C         -3.63670       -0.92250       -0.29790
C         -3.70080       -2.22010        0.16480
C         -2.54980       -2.84950        0.64490
C         -1.33090       -2.19710        0.60420
C          1.23140       -0.90310       -0.07050
C         -2.41070       -0.25150       -0.32940
N         -0.00000       -0.22550        0.00000
C         -1.23140       -0.90310        0.07050
C          0.00000        1.16400        0.00000
C          1.33090       -2.19710       -0.60420
C          2.54980       -2.84950       -0.64490
C          3.70080       -2.22010       -0.16480
C          3.63670       -0.92250        0.29790
C          2.41070       -0.25160        0.32940
C         -1.16520        1.88100       -0.33300
C         -1.15180        3.27400       -0.34290
C          0.00000        3.96620       -0.00000
C          1.15180        3.27400        0.34290
C          1.16520        1.88100        0.33300
Br        -5.34480       -3.13750        0.20460
Br         5.34480       -3.13750       -0.20460
C          2.41300        1.18060        0.67540
O          3.39420        1.75320        1.12510
C         -2.41300        1.18060       -0.67540
O         -3.39420        1.75320       -1.12510
Br         0.00000        5.84940       -0.00000
H         -4.51700       -0.38010       -0.62490
H         -2.61530       -3.84600        1.06730
H         -0.45780       -2.68690        1.01710
H          0.45780       -2.68690       -1.01710
H          2.61530       -3.84600       -1.06740
H          4.51700       -0.38010        0.62490
H         -2.06610        3.78550       -0.62470
H          2.06610        3.78550        0.62470
