Table 2.

Hydrogen parameters (Å, °) for the sulfate complexes of L calculated with DFT at M06-2X/6-31G(d,p).

Complex	NH $\cdots$ O	NH $\cdots$ O	H$\cdots$O	∠DHO
Thiourea-bound [L(SO4)]2‒	N8H $\cdots$ O6	2.935	1.908	174.1
	N9H $\cdots$ O3	2.784	1.758	170.4
	N10H $\cdots$ O3	2.935	1.908	174.1
	N11H $\cdots$ O5	2.784	1.758	170.4
	N12H $\cdots$ O5	2.935	1.908	174.1
	N13H $\cdots$ O6	2.784	1.758	170.4
Urea-bound [L(SO4)]2‒	N2H $\cdots$ O4	2.789	1.799	160.8
	N3H $\cdots$ O5	2.847	1.839	164.6
	N4H $\cdots$ O4	2.778	1.786	161.1
	N5H $\cdots$ O6	2.869	1.869	162.7
	N6H $\cdots$ O4	2.775	1.785	160.6
	N7H $\cdots$ O7	2.869	1.866	163.7
[L(SO4)2]4‒	N2H $\cdots$ O8	2.678	1.643	168.8
	N3H $\cdots$ O10	2.883	1.989	144.4
	N8H $\cdots$ O6	2.934	1.998	150.3
	N9H $\cdots$ O6	2.701	1.675	166.2
	N4H $\cdots$ O8	2.678	1.643	168.8
	N5H $\cdots$ O9	2.883	1.989	144.4
	N10H $\cdots$ O7	2.934	1.998	150.3
	N11H $\cdots$ O7	2.701	1.675	166.2
	N6H $\cdots$ O8	2.678	1.643	168.8
	N7H $\cdots$ O11	2.883	1.989	144.4
	N12H $\cdots$ O5	2.934	1.998	150.3
	N13H $\cdots$ O5	2.701	1.675	166.2