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

Bonds/angles	X-ray	B3LYP/6–311G(d,p)
Cl1—C11	1.7357 (13)	1.80981
Cl2—C13	1.7382 (13)	1.80489
S1—C8	1.7525 (12)	1.80120
S1—C1	1.7561 (13)	1.82629
O1—C7	1.2228 (16)	1.23968
N1—C7	1.3759 (16)	1.38157
N1—C6	1.4192 (16)	1.41776
N1—C16	1.4661 (16)	1.47048
C8—S1—C1	100.14 (6)	98.69028
C7—N1—C6	125.51 (10)	124.58623
C7—N1—C16	115.14 (10)	116.12685
C6—N1—C16	119.20 (10)	119.26679
C2—C1—C6	120.71 (12)	121.24260
C2—C1—S1	117.26 (10)	117.48822
C6—C1—S1	122.02 (10)	121.26667