Table 4.

Selected bond lengths (Å) of the optimised and XRD structures of [Co1HL]⁺, [Co2HL]⁺, [Zn1HL]⁺ and [Zn2HL]⁺.

	Zn1 XRD	Zn1 DFT	Zn2 XRD	Zn2 DFT	Co1 XRD	Co1 DFT	Co2 XRD	Co2 DFT
M-N1/N11	2.340(2)	2.390	2.393(2)	2.411	2.331(4)	2.351	2.325(4)	2.402
M-N2/N12	2.151(2)	2.240	2.140(2)	2.260	2.156(4)	2.248	2.183(5)	2.259
M-N3/N13	2.737(2)	2.727	2.630(2)	2.701	2.620(4)	2.680	2.317(4)	2.400
M-N4/N14	2.120(2)	2.228	2.125(2)	2.238	2.113(4)	2.217	2.159(4)	2.239
M-N5N/15	2.147(2)	2.211	2.130(2)	2.212	2.120(4)	2.164	2.087(4)	2.128
M-S1/S3	2.346(7)	2.420	2.344(7)	2.419	2.323(2)	2.401	2.365(1)	2.412