Table 3. Comparison of selected (X-ray and DFT) geometric data (Å, °).

Bonds/angles	X-ray	B3LYP/6–311G(d,p)
Cl1—C11	1.741 (2)	1.83593
S1—C6	1.755 (2)	1.83362
S1—C7	1.757 (2)	1.79349
O1—C8	1.224 (2)	1.26839
O2—C17	1.200 (2)	1.23993
O3—C17	1.335 (2)	1.36867
O3—C18	1.462 (3)	1.48321
N1—C8	1.381 (2)	1.40044
N1—C1	1.417 (2)	1.41683
N1—C16	1.452 (2)	1.47008
C6—S1—C7	98.19 (9)	99.41730
C17—O3—C18	116.60 (16)	116.97676
C8—N1—C1	124.52 (15)	125.49531
C8—N1—C16	115.56 (16)	115.02066
C1—N1—C16	118.47 (16)	118.38057
C2—C1—N1	121.41 (17)	121.23845
C2—C1—C6	118.60 (18)	117.94010
C6—C1—N1	120.00 (17)	120.81444
O1—C8—N1	120.36 (17)	120.12402
O1—C8—C7	121.99 (17)	120.12402
N1—C8—C7	117.64 (16)	117.79908