x-ray	b3lyp/6-31g(d)



S1-S2	  	  	2.056		2.100

C3-S2			1.788  		1.837

O4-C3			1.218 		1.211

C5-C3			1.457		1.472

N6-C5			1.401		1.408

C14-S1			1.733		1.751

S13-C14			1.757		1.780

C15-N6			1.474		1.471

H16-C15			0.990		1.089 

H17-C15			0.990		1.094

C18-C15			1.511		1.526

H19-C18			0.990		1.092

H20-C18			0.990		1.092

Cl21-C18		1.796		1.817



S1-S2-C3           97.17	 96.22

S2-C3-O4          120.98	119.97

C3-C5-N6          118.05	119.68

C5-N6-C7          117.05  	117.37

N6-C7-C12         124.18  	122.59

C7-C12-S13        124.79	121.92

C3-C5-C14         116.97  	117.27

N6-C5-C14         124.85	122.74

C5-N6-C15         117.33	121.14

N6-C15-H16        108.65	107.78

N6-C15-H17        108.65	107.75

N6-C15-C18        114.44	114.52

C15-C18-H19       109.11	109.74

C15-C18-H20       109.11	111.85

C15-C18-Cl21      112.43	112.90





N6-C15-C18-Cl21		61.68		67.75

C5-N6-C15-C18		-112.99		-94.13

S1-S2-C3-O4  		-173.54		-175.95

S1-S2-C3-C5 		8.88		6.49

S2-C3-C5-N6 		175.01		-177.39

S2-C3-C5-C14		-8.93		-3.57

C3-C5-N6-C7 		151.35		143.29

C5-N6-C7-C12		24.20		30.73

N6-C7-C12-S13		-0.14		2.48

N6-C15-C18-H19		-177.12		-173.43  

N6-C15-C18-H20		-59.51		-52.30 

C5-N6-C15-H16		8.62		29.90     

C5-N6-C15-H17		125.40		145.81