Table 1.

Optimized bond length and bond angle of DS, DA and DADS.

Bond Length	Theoretical DADS (Å)	Theoretical		Bond Angle	Theoretical DADS (°)	Theoretical
		DS(Å)	DA(Å)			DS(°)	DA(°)
C1-C2	1.402	1.4025	–	C2-C1-C6	121.25	121.29	–
C1-C6	1.388	1.388	–	C2-C1--H7	118.84	118.71	–
C1-H7	1.084	1.0831	–	C6-C1-H7	119.91	119.98	–
C2-C3	1.407	1.4072	–	C1-C2-C3	117.65	117.57	–
C2-O11	1.337	1.3361	–	C1-C2-O11	123.55	123.56	–
C3-C4	1.395	1.3947	–	C3-C2-O11	118.80	118.86	–
C3-Cl10	1.750	1.7506	–	C2-C3-C4	121.74	121.77	–
C4-C5	1.396	1.3956	–	C2-C3-Cl10	118.42	118.42	–
C4-C13	1.506	1.5068	–	C4-C3-Cl10	119.84	119.79	–
C5-C6	1.388	1.3881	–	C3-C4-C5	118.82	118.80	–
C5-C9	1.761	1.7609	–	C5-C4-C13	120.80	120.8	–
C6-H8	1.083	1.0822	–	C4-C5-C6	120.64	120.65	–
O11-H12	0.997	0.9996	–	C4-C5-Cl9	120.19	120.14	–
H16-N22	1.556	1.552	–	C6-C5-Cl9	119.17	119.20
C13-O14	1.200	1.2001	–	C1-C6-C5	119.90	119.89	–
C13-O15	1.347	1.3475	–	C1-C6-H8	120.33	120.37	–
O15- H16	0.991	–	–	C5-C6-H8	119.77	119.72	–
C17-C18	1.382		1.3822	C2-011-H12	112.32	112.07	–
C17-N22	1.341		1.3411	O15-H16-N22	173.49		–
C17-H23	1.086		1.0858	C4-C13-O14	124.79	124.63	–
C18-C19	1.416		1.4156	C4-C13-O15	111.38	111.44	–
C18-H24	1.081		1.0803	O14-C13-O15	123.83	123.92	–
C19-C20	1.416		1.4156	C13-O15-H16	107.08	106.57	–
C19-N27	1.366		1.3655	C18-C17-N22	124.23		124.19
C20-C21	1.382		1.382	C18-C17-H23	119.80		119.77
C20-H25	1.081		1.0803	N22-C17-H23	115.97		116.03
C21-N22	1.341		1.3413	C17-C18-C19	119.63		119.60
C21-H26	1.086		1.0858	C17-C18-H24	118.81		118.90
N27-H28	1.456		1.4569	C19-C18-H24	121.56		121.48
N27-C32	1.456		1.457	C18-C19-C20	115.82		115.8
C28-H29	1.096		1.0962	C18-C19-N27	122.10		122.07
C28-H30	1.088		1.0881	C20-C19-N27	122.08		122.04
C28-H31	1.095		1.0954	C19-C20-C21	119.62		119.60
C32-H33	1.095		1.0959	C19-C20-H25	121.58		121.50
C32-H34	1.088		1.088	C21-C20-H25	118.80		118.89
C32-H35	1.095		1.0956	C21-C20-N22	124.25		124.20
				C20-C21-H26	119.87		119.82