Synthesis, X-Ray Structure, Hirshfeld Surface Analysis, DFT Calculations, and Molecular Docking Studies of Nickel(II) Complex with Thiosemicarbazone Derivative

Table 3

Hydrogen bonds for NiL₂ complex.

D-H^...A	D-H	H^...A	D^...A	D-H^…A
C8-H8A^…S2	0.93	2.52	3.125(5)	123
C8-H8A^...F2	0.93	2.31	2.964(6)	127
C17-H17A^…F6	0.93	2.46	3.072(5)	124
N3-H3B^...S2^i	0.86	2.68	3.531(3)	170
N3-H3C^…N5^ii	0.86	2.37	3.198(5)	162
N6-H6B^...S1^iii	0.86	2.76	3.622(3)	179
N6-H6C^...N2^iv	0.86	2.41	3.188(5)	150
C5-H5A^...F2^v	0.93	2.35	3.276(6)	175
C12-H12A^...F3^vi	0.93	2.47	3.330(7)	155

Symmetry codes: (i) x, 1 − y, 1/2 + z; (ii) 1/2 − x, 1/2 − y, 1/2 + z; (iii) 1/2 − x, 1/2 − y, −1/2 + ; (iv) x, 1 − y, −1/2 + z; (v) 1 − x, y, 1/2 + z; (vi) x, −1 + y, z.