Table 2. Comparison of the selected (X-ray and DFT) geometric data (Å, °).

Bonds/angles	X-ray	B3LYP/6–311G(d,p)
S1—C8	1.7552 (13)	1.83796
S1—C1	1.7560 (14)	1.83324
O1—C7	1.2310 (15)	1.25561
N1—C7	1.3687 (17)	1.39823
N1—C6	1.4207 (17)	1.42632
N1—C9	1.4756 (17)	1.48630
C1—C2	1.3928 (19)	1.39451
C1—C6	1.3976 (19)	1.40423
C2—C3	1.380 (2)	1.39431
C3—C4	1.379 (2)	1.39578
C4—C5	1.387 (2)	1.39431
C8—S1—C1	99.20 (6)	99.87
C7—N1—C6	124.55 (11)	124.76
C7—N1—C9	115.97 (11)	116.02
C6—N1—C9	119.35 (11)	119.89
C2—C1—C6	120.33 (13)	120.89
C2—C1—S1	117.86 (11)	118.13
C6—C1—S1	121.81 (10)	121.30
C3—C2—C1	120.67 (14)	120.36
C4—C3—C2	119.39 (14)	120.16