Table 2.

Selected bond lengths and bond angles of HCPyTSC (Predicted/Experimental).

Bond length (Å)	Bond angle (o)
DFT XRD	DFT XRD
S(1)–C(11) 1.70 1.67	C(3)-N(1)-N(2) 103.89 103.32
N(2)–N(1) 1.40 1.38	N(2)-C(10)-C(4) 106.41 105.74
N(2)–C(10) 1.37 1.35	N(2)-C(10)-H(10) 127.99 127.1
N(2)–C(11) 1.42 1.43	N(2)-C(11)-S(1) 119.19 118.84
N(3)–C(11) 1.33 1.32	N(3)-C(11)-S(1) 124.50 124.61

C(10)–H(10) 1.07 0.95 N(2)-C(11)-N(3) 116.30 116.55.