Table 2. Structural Data of the Three Complexes with Refinement Parameters.

code	complex I	complex II	complex III
empirical formula	C36H30Cl2N4O7SU	C40H36Cl4N6O8U	C40H40Cl2N4O8S2U
formula weight	971.63	1108.58	1077.81
temperature (K)	100(2)	105(2)	105(2)
wavelength (Å)	0.71073	0.71073	0.71073
crystal system	monoclinic	monoclinic	monoclinic
space group	P21/n	C2/c	C2/c
unit-cell dimensions	a = 8.248(2) Å, b = 15.054(4) Å, c = 28.262(8) Å, α = 90°, β = 95.583(10)°, γ = 90°	a = 34.985(2) Å, b = 8.2450(4) Å, c = 32.1155(18) Å, α = 90°, β = 117.950(2)°, γ = 90°	a = 31.1775(9) Å, b = 17.7230(6) Å, c = 17.1850(5) Å, α = 90°, β = 119.040(2)°, γ = 90°
volume (Å3)	3492.5(16)	8183.2(8)	8301.9(5)
Z	4	8	8
density (calculated) (mg/m3)	1.848	1.800	1.725
absorption coefficient (mm–1)	4.916	4.289	4.196
F(000)	1888	4336	4240
θ range for data collection (deg)	2.516–25.297	2.337–36.401	2.168–28.282
index ranges	? ≤ h ≤ ?, ? ≤ k ≤ ?, ? ≤ l ≤ ?	–58 ≤ h ≤ 58, –13 ≤ k ≤ 13, –53 ≤ l ≤ 53	–41 ≤ h ≤ 41, –23 ≤ k ≤ 20, –22 ≤ l ≤ 22
reflection collected	6325	383 858	54 559
independent reflections	6325	19 866 [Rint = 0.0677]	10 307 [Rint = 0.1125]
completeness to θ = 25.242° (%)	100.0	99.7	100.0
refinement method	full-matrix least-squares on F2	full-matrix least-squares on F2	full-matrix least-squares on F2
data/restraints/parameters	6325/450/465	19 866/691/586	10 307/158/573
goodness-of-fit on F2	1.147	1.126	1.046
final R indices [I > 2σ(I)]	R1 = 0.0755, wR2 = 0.1531	R1 = 0.0281, wR2 = 0.0660	R1 = 0.0450, wR2 = 0.0987
R indices (all data)	R1 = 0.0893, wR2 = 0.1593	R1 = 0.0334, wR2 = 0.0678	R1 = 0.0776, wR2 = 0.1133
extinction coefficient	n/a	n/a	n/a
largest diff. in peak and hole (e·Å–3)	1.645 and −2.12	2.446 and −2.137	2.572 and −1.345