0 1
Cl
C 1 B1
C 2 B2 1 A1
H 3 B3 2 A2 1 D1
H 2 B4 3 A3 1 D2
H 2 B5 3 A4 1 D3
N 3 B6 2 A5 1 D4
O 7 B7 3 A6 1 D5
H 8 B8 7 A7 1 D6
B1 1.790
B2 1.511
B3 1.086
B4 1.091
B5 1.091
B6 1.266
B7 1.408
B8 0.956
A1 109.5
A2 122.2
A3 111.5
A4 111.5
A5 116.0
A6 110.7
A7 102.4
D1 58.6
D2 121.4
D3 -115.99349421
D4 -121.4
D5 136.35003192
D6 -147.42749548
structure. ~re(CCl) is given in parentheses.
Cl
C,1,B1
C,2,B2,1,A1
H,3,B3,2,A2,1,D1,0
H,2,B4,3,A3,1,D2,0
H,2,B5,3,A4,1,D3,0
N,3,B6,2,A5,1,D4,0
O,7,B7,3,A6,1,D5,0
H,8,B8,7,A7,1,D6,0
Variables:
B1=1.78420393 (1.7888)
B2=1.48365176
B3=1.08689123
B4=1.08497271
B5=1.08651082
B6=1.27775031
B7=1.39114145
B8=0.96135877
A1=110.03886819
A2=120.6455968
A3=110.36786513
A4=111.40806761
A5=117.75897157
A6=110.99950207
A7=102.48787007
D1=61.84420556
D2=119.35950406
D3=-117.83586136
D4=-117.42273676
D5=135.47333851
D6=-145.34513942