Table 1.

Selected bond angles and bond lengths for copper (II) complexes discussed in the paper, as calculated by XRD ([Cu(1)](ClO₄)₂) or DFT (Cu^(II)(NSNS2A) and [Cu^(II)(H₂NSNS2A)]²⁺)

	[Cu(1)](ClO4)2	Cu(II)(NSNS2A)	[Cu(II)(H2NSNS2A)]2+
Bond lengths (Å)
Cu-O	2.3256(18), 2.3256(18)	1.997, 1.997	2.462, 2.464
Cu-S	2.3186(8), 2.3186(8)	2.746, 2.746	2.366, 2.366
Cu-N	2.074(3), 2.074(3)	2.066, 2.066	2.141, 2.142
Bond angles (°)
N-Cu-N	180.0(3)	180.0	179.9
N-Cu-S	88.82, 91.18(8)	88.1, 91.9, 88.1, 91.9	88.4, 91.6, 88.4, 91.6
S-Cu-S	180.0	180.0	180.0
O-Cu-O	180.0	180.0	180.0
O-Cu-N	100.78(9), 79.22(9), 100.78(9), 79.22(9)	95.7, 84.3, 95.7, 84.3	103.7, 76.3, 103.6, 76.3
O-Cu-S	89.85(5), 90.15(5), 89.85(5), 90.15(5)	91.7, 88.3, 81.7, 88.3	90.3, 89.7, 90.3, 89.7
C-S-C	104.81(16), 104.81(16)	105.1, 105.1	104.4, 104.4
C-N-C	105.1(3), 105.1(3)	107.3, 107.3	106.6, 106.6