Atom

X(σ)

Y(σ)

Z(σ)

Ueq (Å2)

S(1)

0.96253(6)

0.06080(11)

0.56840(4)

0.0344(4)

S(2)

0.84920(5)

0.52069(10)

1.00769(4)

0.0283(4)

O(1)

1.03122(15)

-0.0216(3)

0.57994(12)

0.0434(9)

O(2)

0.90586(18)

-0.0113(4)

0.53733(14)

0.0689(11)

O(3)

0.93390(17)

0.1135(3)

0.61125(12)

0.0524(9)

O(4)

0.9901(2)

0.1931(3)

0.54180(16)

0.0618(11)

O(5)

0.85254(17)

0.5729(3)

0.95896(11)

0.0488(9)

O(6)

0.77454(16)

0.5547(3)

1.02175(12)

0.0454(9)

O(7)

0.86231(16)

0.3654(3)

1.01099(11)

0.0442(9)

O(8)

0.90720(17)

0.5895(3)

1.04201(12)

0.0556(10)

N(1)

0.5054(3)

1.1817(6)

0.56520(16)

0.0349(12)

N(2)

0.7194(3)

0.7146(5)

0.91374(16)

0.0340(10)

N(3)

0.6685(3)

0.6334(5)

0.55215(16)

0.0328(10)

C(1)

0.5000

0.9100(7)

0.75000

0.0437(18)

C(2)

0.5022(2)

0.9906(4)

0.70337(16)

0.0317(11)

C(3)

0.5366(3)

0.9261(6)

0.66661(19)

0.0383(13)

C(4)

0.5383(2)

0.9876(5)

0.6223(2)

0.0336(12)

C(5)

0.5051(2)

1.1185(4)

0.61256(15)

0.0280(11)

C(6)

0.4700(3)

1.1843(6)

0.64757(18)

0.0406(13)

C(7)

0.4686(3)

1.1215(5)

0.6918(2)

0.0439(14)

C(8)

0.7374(2)

0.7624(4)

0.86656(15)

0.0310(11)

C(9)

0.8020(3)

0.7143(5)

0.84970(18)

0.0424(12)

C(10)

0.8195(3)

0.7618(5)

0.80590(18)

0.0435(13)

C(11)

0.7741(2)

0.8577(4)

0.77711(16)

0.0347(11)

C(12)

0.7085(3)

0.9018(5)

0.7957(2)

0.0470(14)

C(13)

0.6903(3)

0.8574(5)

0.83955(19)

0.0424(13)

C(14)

0.7949(3)

0.9094(7)

0.72988(18)

0.0466(14)

C(15)

0.7634(2)

0.8299(4)

0.68415(15)

0.0309(11)

C(16)

0.7894(3)

0.8622(5)

0.64072(17)

0.0365(11)

C(17)

0.7606(2)

0.7969(4)

0.59745(19)

0.0367(12)

C(18)

0.7017(2)

0.6976(4)

0.59778(15)

0.0288(11)

C(19)

0.6766(3)

0.6634(5)

0.64043(17)

0.0347(12)

C(20)

0.7059(2)

0.7285(4)

0.68375(17)

0.0351(11)