Table 1. Key Structural Parameters of the X-Ray Structures of L2 and Optimized Structures of L2 and the [Fe(L2)(H₂O)₃]³⁺ Complex.

	L2		[Fe(L2)(H2O)3]3+
	experimental	calculated	S = 1/2 calculated	S = 3/2 calculated	S = 5/2 calculated
S1–O1	1.432	1.46	1.46	1.46	1.46
S1–O2	1.435	1.46	1.46	1.46	1.46
S1–N2	1.62	1.65	1.71	1.72	1.72
S1–C13	1.765	1.77	1.76	1.76	1.76
N1–C1	1.347	1.33	1.34	1.34	1.34
N1–C5	1.345	1.34	1.34	1.34	1.34
N2–C6	1.469	1.47	1.48	1.48	1.48
N2–C7	1.461	1.46	1.48	1.48	1.48
N3–C12	1.345	1.34	1.34	1.34	1.34
N3–C8	1.35	1.39	1.34	1.34	1.34
Fe1–N1			2.02	2.16	2.16
Fe1–N2			2.40	2.39	2.39
Fe1–N3			2.02	2.17	2.17
O1–S1–O2	119.19	119.7	120.6	120.5	120.5
O1–S1–N2	108.12	107.4	104.8	105.0	105.0
O2–S1–N2	106.19	106.4	104.8	105.0	105.0
C6–N2–C7	118.1	117.8	114.3	113.4	113.4
C6–N2–S1	118.9	118.3	113.2	111.9	112.0
C7–N2–S1	120.6	120.7	113.0	111.8	111.8
N1–C5–C6	116.2	113.8	118.1	117.6	117.6
C1–N1–C5	116.8	117.9	119.3	119.1	119.1
C12–N3–C8	116.56	117.7	119.3	119.1	119.1
N1–Fe1–N3			85.8	81.2	73.8
N3–Fe1–C12			23.3	21.5	39.7
N1–Fe1–C1			23.4	21.6	21.6