New Organotin (IV) Compounds Derived from Dehydroacetic Acid and Thiosemicarbazides: Synthesis, Rational Design, Cytotoxic Evaluation, and Molecular Docking Simulation

Table 3

Selected bond distances (Å), angles (°), and torsion angles (°) for compounds 1a, 3a, 3c, and 3d.

Bond distances (Å)	1a	3a	3c	3d
Sn2-N6	2.218 (15)	2.193 (2)	2.194 (5)	2.193 (4)
Sn2-S3	2.533 (5)	2.563 (1)	2.507 (2)	2.531 (1)
Sn2-O1	2.276 (12)	2.160 (2)	2.140 (4)	2.168 (3)
Sn2-C15/C21	2.119 (2)	2.126 (4)	2.127 (6)	2.141 (5)
Sn2-C19/C25/C27	2.127 (19)	2.123 (3)	2.117 (7)	2.176 (5)
O2-C8	1.227 (2)	1.210 (4)	1.217 (8)	1.208 (6)
O9-C8	1.389 (2)	1.390 (4)	1.390 (8)	1.393 (6)
N5-C4	1.313 (2)	1.302 (4)	1.288 (6)	1.303 (6)
S(3)-C4	1.755 (18)	1.751 (3)	1.795 (5)	1.750 (5)
N14-C4	1.346 (2)	1.361 (4)	1.360 (7)	1.372 (6)
O1-C11A	1.291 (2)	1.295 (4)	1.290 (6)	1.2865 (5)
Bond angles (°)
O1-Sn2-N6	76.3 (1)	79.1 (1)	80.3 (1)	78.1 (1)
O1-Sn2–S3	151.8 (3)	155.1 (1)	158.0 (1)	153.4 (1)
O1-Sn2-C15/C21	88.2 (1)	92.5 (1)	91.7 (2)	89.3 (2)
O1-Sn2-C19/C25/C27	84.0 (1)	87.9 (1)	87.8 (2)	90.0 (2)
S3-Sn2-N6	75.5 (4)	76.3 (1)	77.8 (1)	76.4 (1)
S3-Sn2-C15/C21	100.3 (1)	100.3 (1)	101.0 (2)	96.7 (2)
S3-Sn2-C19/C25/C27	102.3 (1)	99.2 (1)	100.3 (3)	105.8 (2)
N6-Sn2-C15/C21	107.4 (1)	113.8 (1)	109.9 (1)	119.0 (2)
N6-Sn2-C219C25/C27	103.1 (1)	114.2 (1)	117.9 (2)	110.6 (2)
C15/C21-Sn2-C19/C25/C27	145.7 (1)	131.2 (2)	122.2 (3)	129.0 (2)
Torsion angles (°)
Sn2-O1-C11A-C7A	−45.08 (3)	41.11 (5)	7.98 (4)	35.99 (3)
Sn2-N6-C7-C7A	−0.68 (2)	0.42 (5)	39.12 (4)	7.65 (3)
Sn2-N6-N5-C4	35.31 (2)	27.91 (4)	24.32 (3)	26.50 (3)
Sn2-S3-C4-N5	−24.74 (6)	27.85 (3)	20.41 (3)	25.35 (2)