catena-Poly[[bis­(N,N-diethyl­dithio­carbamato-κ²S,S′)cadmium(II)]-μ-trans-1,2-di-4-pyridylethane-κ²N:N′]

In the title compound, [Cd(C₅H₁₀NS₂)₂(C₁₂H₁₂N₂)]_n, two independent formula units comprise the asymmetic unit in the polymeric structure. Each Cd center exists within a trans-N₂S₄ donor set that defines an octa­hedral geometry. The polymer is approximately linear.

Key indicators

• Single-crystal X-ray study
• T = 113 K
• Mean [sigma](C-C) = 0.006 Å
• R factor = 0.050
• wR factor = 0.125
• Data-to-parameter ratio = 21.4

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H4B    ..  H10C    ..       2.14 Ang.

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   1 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion

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Computing details

Data collection: SCXmini (Rigaku, 2006); cell refinement: PROCESS-AUTO (Rigaku, 1998); data reduction: PROCESS-AUTO; program(s) used to solve structure: SHELXS97 (Sheldrick, 1990); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976) and DIAMOND (Crystal Impact, 2006); software used to prepare material for publication: SHELXL97.

catena-Poly[[bis(N,N-diethyldithiocarbamato-κ²S,S')cadmium(II)]-µ- trans-1,2-di-4-pyridylethane-κ²N:N']

Crystal data

[Cd(C5H10NS2)2(C12H12N2)]	F(000) = 2432
Mr = 593.16	Dx = 1.502 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71070 Å
Hall symbol: -P 2ybc	Cell parameters from 13725 reflections
a = 9.7686 (8) Å	θ = 1.3–27.5°
b = 28.475 (2) Å	µ = 1.17 mm^−1
c = 18.9966 (18) Å	T = 113 K
β = 96.731 (4)°	Block, colorless
V = 5247.7 (8) Å^3	0.50 × 0.47 × 0.17 mm
Z = 8

Data collection

Rigaku SCXmini diffractometer	11980 independent reflections
Radiation source: fine-focus sealed tube	10413 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.075
Detector resolution: 13.66 pixels mm^-1	θmax = 27.5°, θmin = 1.3°
ω scans	h = −12→12
Absorption correction: numerical (ABSCOR; Higashi, 1995)	k = −36→36
Tmin = 0.593, Tmax = 0.826	l = −24→24
50346 measured reflections

Refinement

Refinement on F^2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	Hydrogen site location: inferred from neighbouring sites
R[F^2 > 2σ(F^2)] = 0.050	H-atom parameters constrained
wR(F^2) = 0.125	w = 1/[σ^2(Fo^2) + (0.0273P)^2 + 11.7964P] where P = (Fo^2 + 2Fc^2)/3
S = 1.25	(Δ/σ)max = 0.001
11980 reflections	Δρmax = 0.82 e Å^−3
560 parameters	Δρmin = −0.79 e Å^−3
0 restraints	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
Primary atom site location: structure-invariant direct methods	Extinction coefficient: 0.00013 (3)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F² against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F², conventional R-factors R are based on F, with F set to zero for negative F². The threshold expression of F² > σ(F²) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F² are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Cd1	0.46761 (3)	0.321359 (9)	0.735224 (13)	0.01629 (8)
Cd2	−0.04775 (3)	0.429939 (9)	0.239510 (13)	0.01619 (8)
S1	0.66402 (10)	0.32352 (3)	0.84431 (5)	0.01836 (19)
S2	0.36168 (9)	0.32260 (3)	0.85828 (5)	0.01705 (18)
S3	0.55682 (9)	0.31502 (3)	0.60849 (5)	0.01743 (19)
S4	0.25845 (10)	0.31829 (3)	0.63142 (5)	0.01903 (19)
S5	−0.24376 (9)	0.43823 (3)	0.13100 (5)	0.01775 (19)
S6	0.05607 (9)	0.42601 (3)	0.11618 (5)	0.01705 (18)
S7	0.16090 (10)	0.42137 (4)	0.34176 (5)	0.0198 (2)
S8	−0.13160 (10)	0.43971 (3)	0.36718 (5)	0.01790 (19)
N1	0.5601 (3)	0.32408 (11)	0.96778 (16)	0.0153 (6)
N2	0.3478 (3)	0.30520 (11)	0.50556 (16)	0.0167 (6)
N3	0.4739 (3)	0.40781 (11)	0.73128 (17)	0.0203 (7)
N4	0.5377 (3)	0.73555 (11)	0.76395 (16)	0.0181 (7)
N5	−0.1378 (3)	0.44149 (11)	0.00768 (16)	0.0176 (6)
N6	0.0798 (3)	0.43312 (11)	0.46962 (16)	0.0175 (6)
N7	−0.0733 (3)	0.34327 (11)	0.24308 (17)	0.0187 (6)
N8	0.0058 (3)	0.01446 (11)	0.25657 (17)	0.0182 (6)
C1	0.5316 (4)	0.32330 (12)	0.89731 (19)	0.0153 (7)
C2	0.7017 (4)	0.32734 (14)	1.0030 (2)	0.0211 (8)
H2A	0.7011	0.3445	1.0483	0.025*
H2B	0.7580	0.3457	0.9727	0.025*
C3	0.7683 (4)	0.27941 (15)	1.0179 (2)	0.0274 (9)
H3A	0.8624	0.2836	1.0414	0.041*
H3B	0.7712	0.2625	0.9732	0.041*
H3C	0.7143	0.2613	1.0488	0.041*
C4	0.4497 (4)	0.32259 (14)	1.0151 (2)	0.0219 (8)
H4A	0.4857	0.3073	1.0603	0.026*
H4B	0.3722	0.3033	0.9926	0.026*
C5	0.3968 (5)	0.37107 (16)	1.0304 (2)	0.0289 (9)
H5A	0.3242	0.3684	1.0617	0.043*
H5B	0.3593	0.3861	0.9859	0.043*
H5C	0.4727	0.3901	1.0536	0.043*
C6	0.3843 (4)	0.31179 (12)	0.57508 (19)	0.0170 (7)
C7	0.4506 (4)	0.29758 (14)	0.4557 (2)	0.0216 (8)
H7A	0.4103	0.2769	0.4168	0.026*
H7B	0.5316	0.2813	0.4808	0.026*
C8	0.4981 (5)	0.34309 (16)	0.4241 (2)	0.0289 (9)
H8A	0.5660	0.3360	0.3915	0.043*
H8B	0.5401	0.3635	0.4623	0.043*
H8C	0.4187	0.3591	0.3983	0.043*
C9	0.2013 (4)	0.30386 (15)	0.4751 (2)	0.0235 (8)
H9A	0.1941	0.3140	0.4250	0.028*
H9B	0.1486	0.3264	0.5010	0.028*
C10	0.1370 (4)	0.25545 (16)	0.4787 (2)	0.0299 (9)
H10A	0.0404	0.2567	0.4578	0.045*
H10B	0.1418	0.2454	0.5282	0.045*
H10C	0.1874	0.2330	0.4522	0.045*
C11	0.4671 (4)	0.43389 (13)	0.7900 (2)	0.0207 (8)
H11	0.4575	0.4182	0.8332	0.025*
C12	0.4734 (4)	0.48228 (14)	0.7902 (2)	0.0216 (8)
H12	0.4678	0.4989	0.8331	0.026*
C13	0.4879 (4)	0.50704 (13)	0.7280 (2)	0.0182 (7)
C14	0.4961 (4)	0.47989 (14)	0.6677 (2)	0.0240 (8)
H14	0.5070	0.4947	0.6238	0.029*
C15	0.4884 (5)	0.43122 (15)	0.6713 (2)	0.0261 (9)
H15	0.4936	0.4136	0.6292	0.031*
C16	0.4876 (4)	0.56001 (13)	0.7237 (2)	0.0193 (8)
H16A	0.3912	0.5712	0.7213	0.023*
H16B	0.5231	0.5694	0.6790	0.023*
C17	0.5734 (4)	0.58483 (13)	0.7856 (2)	0.0191 (8)
H17A	0.5411	0.5748	0.8308	0.023*
H17B	0.6712	0.5755	0.7867	0.023*
C18	0.5619 (4)	0.63747 (13)	0.7790 (2)	0.0189 (7)
C19	0.6707 (4)	0.66485 (14)	0.7607 (2)	0.0207 (8)
H19	0.7556	0.6506	0.7532	0.025*
C20	0.6540 (4)	0.71297 (14)	0.7537 (2)	0.0214 (8)
H20	0.7292	0.7310	0.7409	0.026*
C21	0.4322 (4)	0.70909 (14)	0.7812 (2)	0.0197 (8)
H21	0.3484	0.7243	0.7884	0.024*
C22	0.4402 (4)	0.66093 (13)	0.7889 (2)	0.0200 (8)
H22	0.3629	0.6438	0.8010	0.024*
C23	−0.1112 (4)	0.43588 (13)	0.07807 (19)	0.0167 (7)
C24	−0.0263 (4)	0.44292 (15)	−0.0393 (2)	0.0221 (8)
H24A	0.0581	0.4562	−0.0127	0.026*
H24B	−0.0545	0.4639	−0.0800	0.026*
C25	0.0059 (4)	0.39464 (16)	−0.0666 (2)	0.0287 (9)
H25A	0.0797	0.3972	−0.0973	0.043*
H25B	−0.0768	0.3816	−0.0938	0.043*
H25C	0.0358	0.3740	−0.0265	0.043*
C26	−0.2793 (4)	0.44838 (15)	−0.0277 (2)	0.0238 (8)
H26A	−0.3443	0.4301	−0.0022	0.029*
H26B	−0.2850	0.4362	−0.0767	0.029*
C27	−0.3222 (4)	0.50004 (15)	−0.0297 (2)	0.0258 (9)
H27A	−0.4164	0.5030	−0.0535	0.039*
H27B	−0.2592	0.5182	−0.0556	0.039*
H27C	−0.3186	0.5121	0.0189	0.039*
C28	0.0399 (4)	0.43179 (13)	0.39973 (19)	0.0173 (7)
C29	0.2260 (4)	0.42557 (15)	0.4984 (2)	0.0225 (8)
H29A	0.2665	0.4013	0.4697	0.027*
H29B	0.2302	0.4137	0.5475	0.027*
C30	0.3116 (4)	0.47058 (16)	0.4980 (2)	0.0281 (9)
H30A	0.4071	0.4640	0.5174	0.042*
H30B	0.2731	0.4945	0.5271	0.042*
H30C	0.3095	0.4821	0.4493	0.042*
C31	−0.0187 (4)	0.44075 (15)	0.5215 (2)	0.0242 (8)
H31A	−0.0914	0.4628	0.5013	0.029*
H31B	0.0299	0.4553	0.5647	0.029*
C32	−0.0854 (5)	0.39503 (18)	0.5415 (2)	0.0348 (11)
H32A	−0.1500	0.4015	0.5760	0.052*
H32B	−0.0139	0.3733	0.5623	0.052*
H32C	−0.1352	0.3808	0.4989	0.052*
C33	−0.0989 (4)	0.32145 (14)	0.3028 (2)	0.0230 (8)
H33	−0.1301	0.3398	0.3395	0.028*
C34	−0.0822 (4)	0.27363 (14)	0.3136 (2)	0.0216 (8)
H34	−0.1028	0.2599	0.3567	0.026*
C35	−0.0349 (4)	0.24551 (13)	0.2609 (2)	0.0187 (7)
C36	−0.0120 (4)	0.26816 (14)	0.1981 (2)	0.0233 (8)
H36	0.0183	0.2508	0.1602	0.028*
C37	−0.0338 (4)	0.31628 (13)	0.1914 (2)	0.0208 (8)
H37	−0.0200	0.3308	0.1477	0.025*
C38	−0.0047 (4)	0.19363 (13)	0.2730 (2)	0.0207 (8)
H38A	−0.0290	0.1847	0.3204	0.025*
H38B	0.0954	0.1883	0.2729	0.025*
C39	−0.0832 (4)	0.16179 (13)	0.2173 (2)	0.0209 (8)
H39A	−0.1834	0.1672	0.2169	0.025*
H39B	−0.0579	0.1701	0.1699	0.025*
C40	−0.0522 (4)	0.11059 (14)	0.23169 (19)	0.0191 (8)
C41	−0.1511 (4)	0.07979 (14)	0.2514 (2)	0.0227 (8)
H41	−0.2409	0.0909	0.2570	0.027*
C42	−0.1184 (4)	0.03273 (14)	0.2628 (2)	0.0235 (8)
H42	−0.1882	0.0123	0.2758	0.028*
C43	0.1023 (4)	0.04408 (14)	0.2387 (2)	0.0237 (8)
H43	0.1917	0.0320	0.2346	0.028*
C44	0.0785 (4)	0.09180 (14)	0.2260 (2)	0.0225 (8)
H44	0.1505	0.1114	0.2135	0.027*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.02164 (15)	0.01188 (14)	0.01511 (14)	0.00009 (10)	0.00120 (11)	−0.00021 (9)
Cd2	0.02027 (15)	0.01219 (14)	0.01599 (14)	−0.00022 (10)	0.00167 (10)	−0.00028 (9)
S1	0.0169 (4)	0.0222 (5)	0.0163 (4)	−0.0013 (4)	0.0031 (3)	−0.0004 (3)
S2	0.0164 (4)	0.0190 (4)	0.0157 (4)	0.0012 (3)	0.0016 (3)	0.0009 (3)
S3	0.0171 (4)	0.0186 (4)	0.0165 (4)	−0.0008 (3)	0.0017 (3)	−0.0018 (3)
S4	0.0180 (4)	0.0231 (5)	0.0162 (4)	0.0035 (4)	0.0026 (4)	−0.0008 (4)
S5	0.0164 (4)	0.0209 (5)	0.0163 (4)	−0.0010 (3)	0.0031 (3)	0.0002 (3)
S6	0.0161 (4)	0.0176 (4)	0.0176 (4)	0.0001 (3)	0.0026 (3)	0.0008 (3)
S7	0.0180 (4)	0.0235 (5)	0.0179 (4)	0.0035 (4)	0.0025 (4)	−0.0002 (4)
S8	0.0172 (4)	0.0189 (4)	0.0176 (4)	0.0026 (3)	0.0021 (3)	−0.0005 (3)
N1	0.0163 (15)	0.0164 (15)	0.0130 (14)	−0.0004 (12)	0.0013 (12)	−0.0007 (11)
N2	0.0212 (16)	0.0142 (15)	0.0142 (14)	0.0024 (12)	−0.0003 (12)	−0.0011 (12)
N3	0.0233 (17)	0.0160 (16)	0.0212 (16)	−0.0035 (13)	0.0015 (13)	−0.0007 (13)
N4	0.0195 (16)	0.0137 (15)	0.0211 (16)	0.0005 (12)	0.0019 (13)	−0.0014 (12)
N5	0.0195 (15)	0.0194 (16)	0.0143 (15)	−0.0025 (12)	0.0042 (12)	0.0000 (12)
N6	0.0176 (15)	0.0193 (16)	0.0157 (15)	0.0028 (12)	0.0018 (12)	−0.0004 (12)
N7	0.0191 (15)	0.0124 (15)	0.0240 (16)	−0.0014 (12)	0.0004 (13)	0.0007 (12)
N8	0.0190 (16)	0.0142 (15)	0.0216 (16)	−0.0005 (12)	0.0028 (13)	0.0009 (12)
C1	0.0176 (17)	0.0103 (16)	0.0177 (17)	−0.0010 (13)	0.0014 (14)	0.0016 (13)
C2	0.0195 (19)	0.023 (2)	0.0193 (18)	−0.0044 (15)	−0.0039 (15)	0.0000 (15)
C3	0.024 (2)	0.026 (2)	0.030 (2)	−0.0006 (17)	−0.0036 (17)	0.0023 (17)
C4	0.0222 (19)	0.027 (2)	0.0173 (18)	−0.0038 (16)	0.0048 (15)	−0.0038 (15)
C5	0.028 (2)	0.033 (2)	0.026 (2)	0.0021 (18)	0.0060 (17)	−0.0096 (18)
C6	0.0229 (19)	0.0089 (16)	0.0186 (18)	0.0032 (14)	−0.0003 (15)	−0.0004 (13)
C7	0.030 (2)	0.0207 (19)	0.0140 (17)	0.0050 (16)	0.0032 (15)	−0.0034 (14)
C8	0.031 (2)	0.032 (2)	0.025 (2)	−0.0009 (18)	0.0056 (18)	0.0037 (18)
C9	0.025 (2)	0.024 (2)	0.0206 (19)	0.0052 (16)	−0.0015 (16)	0.0014 (16)
C10	0.022 (2)	0.036 (3)	0.030 (2)	−0.0019 (18)	−0.0031 (17)	−0.0027 (19)
C11	0.025 (2)	0.0153 (18)	0.0221 (19)	0.0015 (15)	0.0058 (16)	0.0021 (14)
C12	0.028 (2)	0.0157 (19)	0.0217 (19)	0.0005 (15)	0.0045 (16)	−0.0008 (15)
C13	0.0187 (18)	0.0123 (17)	0.0225 (19)	−0.0004 (14)	−0.0014 (15)	−0.0001 (14)
C14	0.036 (2)	0.0157 (19)	0.0205 (19)	−0.0020 (16)	0.0023 (17)	0.0026 (15)
C15	0.036 (2)	0.019 (2)	0.023 (2)	−0.0005 (17)	0.0012 (17)	−0.0062 (16)
C16	0.0234 (19)	0.0130 (17)	0.0201 (18)	0.0010 (15)	−0.0038 (15)	−0.0004 (14)
C17	0.0212 (19)	0.0112 (17)	0.0238 (19)	0.0003 (14)	−0.0021 (15)	−0.0012 (14)
C18	0.0226 (19)	0.0132 (17)	0.0200 (18)	−0.0007 (14)	−0.0009 (15)	−0.0014 (14)
C19	0.0166 (18)	0.0172 (19)	0.029 (2)	−0.0003 (14)	0.0043 (15)	−0.0030 (15)
C20	0.0201 (19)	0.0167 (18)	0.028 (2)	−0.0029 (15)	0.0068 (16)	−0.0011 (15)
C21	0.0142 (17)	0.0198 (19)	0.0250 (19)	0.0016 (14)	0.0017 (15)	−0.0019 (15)
C22	0.0167 (18)	0.0169 (18)	0.027 (2)	−0.0035 (14)	0.0042 (15)	0.0003 (15)
C23	0.0204 (18)	0.0117 (16)	0.0179 (17)	−0.0036 (14)	0.0023 (14)	−0.0032 (13)
C24	0.0221 (19)	0.026 (2)	0.0188 (18)	−0.0049 (16)	0.0061 (15)	0.0003 (15)
C25	0.026 (2)	0.035 (2)	0.026 (2)	−0.0024 (18)	0.0073 (17)	−0.0097 (18)
C26	0.022 (2)	0.028 (2)	0.0206 (19)	−0.0062 (17)	−0.0010 (16)	0.0018 (16)
C27	0.0178 (19)	0.029 (2)	0.030 (2)	−0.0016 (16)	−0.0001 (16)	0.0083 (17)
C28	0.0199 (18)	0.0148 (17)	0.0175 (17)	−0.0017 (14)	0.0028 (14)	0.0017 (14)
C29	0.0211 (19)	0.025 (2)	0.0203 (19)	0.0064 (16)	−0.0034 (15)	0.0035 (16)
C30	0.022 (2)	0.032 (2)	0.029 (2)	−0.0024 (17)	−0.0021 (17)	−0.0062 (18)
C31	0.029 (2)	0.028 (2)	0.0158 (18)	0.0059 (17)	0.0048 (16)	−0.0016 (16)
C32	0.038 (3)	0.039 (3)	0.029 (2)	0.004 (2)	0.010 (2)	0.012 (2)
C33	0.028 (2)	0.018 (2)	0.0225 (19)	−0.0028 (16)	0.0004 (16)	−0.0011 (15)
C34	0.028 (2)	0.0178 (19)	0.0184 (18)	−0.0030 (16)	0.0012 (16)	0.0032 (15)
C35	0.0193 (18)	0.0121 (17)	0.0232 (19)	−0.0036 (14)	−0.0035 (15)	0.0006 (14)
C36	0.030 (2)	0.0168 (19)	0.023 (2)	0.0003 (16)	0.0036 (17)	−0.0006 (15)
C37	0.028 (2)	0.0149 (18)	0.0193 (18)	−0.0018 (15)	0.0019 (16)	0.0004 (14)
C38	0.0223 (19)	0.0093 (17)	0.030 (2)	0.0004 (14)	−0.0011 (16)	0.0003 (15)
C39	0.028 (2)	0.0130 (18)	0.0218 (19)	0.0014 (15)	0.0019 (16)	−0.0005 (14)
C40	0.0221 (19)	0.0166 (18)	0.0183 (18)	0.0013 (15)	0.0005 (15)	−0.0028 (14)
C41	0.0202 (19)	0.0162 (19)	0.032 (2)	0.0006 (15)	0.0051 (16)	−0.0004 (16)
C42	0.023 (2)	0.0178 (19)	0.031 (2)	−0.0025 (15)	0.0076 (17)	0.0011 (16)
C43	0.0189 (19)	0.0178 (19)	0.035 (2)	0.0019 (15)	0.0062 (16)	0.0033 (16)
C44	0.0192 (19)	0.0146 (18)	0.035 (2)	−0.0015 (15)	0.0073 (16)	0.0022 (16)

Geometric parameters (Å, º)

Cd1—S1	2.6546 (10)	C12—C13	1.398 (5)
Cd1—S2	2.6652 (10)	C12—H12	0.9500
Cd1—S3	2.6609 (10)	C13—C14	1.392 (5)
Cd1—S4	2.6696 (10)	C13—C16	1.511 (5)
Cd1—N3	2.464 (3)	C14—C15	1.390 (5)
Cd1—N4^i	2.444 (3)	C14—H14	0.9500
Cd2—S5	2.6545 (10)	C15—H15	0.9500
Cd2—S6	2.6621 (10)	C16—C17	1.534 (5)
Cd2—S7	2.6568 (10)	C16—H16A	0.9900
Cd2—S8	2.6638 (10)	C16—H16B	0.9900
Cd2—N7	2.482 (3)	C17—C18	1.507 (5)
Cd2—N8^ii	2.441 (3)	C17—H17A	0.9900
S1—C1	1.730 (4)	C17—H17B	0.9900
S2—C1	1.737 (4)	C18—C19	1.394 (5)
S3—C6	1.732 (4)	C18—C22	1.396 (5)
S4—C6	1.732 (4)	C19—C20	1.384 (5)
S5—C23	1.731 (4)	C19—H19	0.9500
S6—C23	1.731 (4)	C20—H20	0.9500
S7—C28	1.733 (4)	C21—C22	1.380 (5)
S8—C28	1.732 (4)	C21—H21	0.9500
N1—C1	1.335 (5)	C22—H22	0.9500
N1—C2	1.467 (5)	C24—C25	1.516 (6)
N1—C4	1.483 (5)	C24—H24A	0.9900
N2—C6	1.340 (5)	C24—H24B	0.9900
N2—C7	1.475 (5)	C25—H25A	0.9800
N2—C9	1.479 (5)	C25—H25B	0.9800
N3—C15	1.342 (5)	C25—H25C	0.9800
N3—C11	1.348 (5)	C26—C27	1.529 (6)
N4—C20	1.340 (5)	C26—H26A	0.9900
N4—C21	1.348 (5)	C26—H26B	0.9900
N4—Cd1^iii	2.444 (3)	C27—H27A	0.9800
N5—C23	1.341 (5)	C27—H27B	0.9800
N5—C26	1.477 (5)	C27—H27C	0.9800
N5—C24	1.488 (5)	C29—C30	1.531 (6)
N6—C28	1.340 (5)	C29—H29A	0.9900
N6—C31	1.472 (5)	C29—H29B	0.9900
N6—C29	1.484 (5)	C30—H30A	0.9800
N7—C37	1.339 (5)	C30—H30B	0.9800
N7—C33	1.342 (5)	C30—H30C	0.9800
N8—C43	1.338 (5)	C31—C32	1.523 (6)
N8—C42	1.338 (5)	C31—H31A	0.9900
N8—Cd2^iv	2.441 (3)	C31—H31B	0.9900
C2—C3	1.524 (6)	C32—H32A	0.9800
C2—H2A	0.9900	C32—H32B	0.9800
C2—H2B	0.9900	C32—H32C	0.9800
C3—H3A	0.9800	C33—C34	1.384 (5)
C3—H3B	0.9800	C33—H33	0.9500
C3—H3C	0.9800	C34—C35	1.402 (5)
C4—C5	1.514 (6)	C34—H34	0.9500
C4—H4A	0.9900	C35—C36	1.397 (5)
C4—H4B	0.9900	C35—C38	1.519 (5)
C5—H5A	0.9800	C36—C37	1.390 (5)
C5—H5B	0.9800	C36—H36	0.9500
C5—H5C	0.9800	C37—H37	0.9500
C7—C8	1.523 (6)	C38—C39	1.529 (5)
C7—H7A	0.9900	C38—H38A	0.9900
C7—H7B	0.9900	C38—H38B	0.9900
C8—H8A	0.9800	C39—C40	1.508 (5)
C8—H8B	0.9800	C39—H39A	0.9900
C8—H8C	0.9800	C39—H39B	0.9900
C9—C10	1.519 (6)	C40—C41	1.389 (5)
C9—H9A	0.9900	C40—C44	1.400 (5)
C9—H9B	0.9900	C41—C42	1.389 (5)
C10—H10A	0.9800	C41—H41	0.9500
C10—H10B	0.9800	C42—H42	0.9500
C10—H10C	0.9800	C43—C44	1.395 (5)
C11—C12	1.379 (5)	C43—H43	0.9500
C11—H11	0.9500	C44—H44	0.9500
S1—Cd1—S2	68.56 (3)	C13—C14—H14	119.9
S1—Cd1—S3	115.12 (3)	N3—C15—C14	123.3 (4)
S1—Cd1—S4	176.34 (3)	N3—C15—H15	118.3
S1—Cd1—N3	88.98 (8)	C14—C15—H15	118.3
S1—Cd1—N4^i	91.84 (8)	C13—C16—C17	114.9 (3)
S2—Cd1—S3	175.19 (3)	C13—C16—H16A	108.5
S2—Cd1—S4	107.82 (3)	C17—C16—H16A	108.5
S2—Cd1—N3	91.56 (8)	C13—C16—H16B	108.5
S2—Cd1—N4^i	89.82 (8)	C17—C16—H16B	108.5
S3—Cd1—S4	68.46 (3)	H16A—C16—H16B	107.5
S3—Cd1—N3	91.61 (8)	C18—C17—C16	111.4 (3)
S3—Cd1—N4^i	86.99 (8)	C18—C17—H17A	109.3
S4—Cd1—N3	91.72 (8)	C16—C17—H17A	109.3
S4—Cd1—N4^i	87.54 (8)	C18—C17—H17B	109.3
N3—Cd1—N4^i	178.58 (10)	C16—C17—H17B	109.3
S5—Cd2—S6	68.58 (3)	H17A—C17—H17B	108.0
S5—Cd2—S7	176.09 (3)	C19—C18—C22	116.9 (3)
S5—Cd2—S8	115.27 (3)	C19—C18—C17	121.7 (3)
S5—Cd2—N7	92.52 (8)	C22—C18—C17	121.4 (3)
S5—Cd2—N8^ii	92.25 (8)	C20—C19—C18	119.5 (4)
S6—Cd2—S7	107.50 (3)	C20—C19—H19	120.2
S6—Cd2—S8	174.35 (3)	C18—C19—H19	120.2
S6—Cd2—N7	91.84 (8)	N4—C20—C19	123.6 (4)
S6—Cd2—N8^ii	89.33 (8)	N4—C20—H20	118.2
S7—Cd2—S8	68.62 (3)	C19—C20—H20	118.2
S7—Cd2—N7	87.69 (8)	N4—C21—C22	123.1 (4)
S7—Cd2—N8^ii	87.51 (8)	N4—C21—H21	118.5
S8—Cd2—N7	92.09 (8)	C22—C21—H21	118.5
S8—Cd2—N8^ii	86.42 (8)	C21—C22—C18	120.0 (4)
N7—Cd2—N8^ii	175.19 (11)	C21—C22—H22	120.0
C1—S1—Cd1	86.14 (13)	C18—C22—H22	120.0
C1—S2—Cd1	85.69 (12)	N5—C23—S5	120.2 (3)
C6—S3—Cd1	85.84 (13)	N5—C23—S6	120.0 (3)
C6—S4—Cd1	85.56 (13)	S5—C23—S6	119.8 (2)
C23—S5—Cd2	85.81 (13)	N5—C24—C25	112.1 (3)
C23—S6—Cd2	85.58 (13)	N5—C24—H24A	109.2
C28—S7—Cd2	85.81 (13)	C25—C24—H24A	109.2
C28—S8—Cd2	85.62 (13)	N5—C24—H24B	109.2
C1—N1—C2	122.2 (3)	C25—C24—H24B	109.2
C1—N1—C4	121.7 (3)	H24A—C24—H24B	107.9
C2—N1—C4	116.1 (3)	C24—C25—H25A	109.5
C6—N2—C7	122.0 (3)	C24—C25—H25B	109.5
C6—N2—C9	121.5 (3)	H25A—C25—H25B	109.5
C7—N2—C9	116.4 (3)	C24—C25—H25C	109.5
C15—N3—C11	116.7 (3)	H25A—C25—H25C	109.5
C15—N3—Cd1	121.9 (3)	H25B—C25—H25C	109.5
C11—N3—Cd1	121.4 (2)	N5—C26—C27	112.2 (3)
C20—N4—C21	116.9 (3)	N5—C26—H26A	109.2
C20—N4—Cd1^iii	120.0 (3)	C27—C26—H26A	109.2
C21—N4—Cd1^iii	122.7 (2)	N5—C26—H26B	109.2
C23—N5—C26	122.1 (3)	C27—C26—H26B	109.2
C23—N5—C24	122.1 (3)	H26A—C26—H26B	107.9
C26—N5—C24	115.8 (3)	C26—C27—H27A	109.5
C28—N6—C31	122.1 (3)	C26—C27—H27B	109.5
C28—N6—C29	121.1 (3)	H27A—C27—H27B	109.5
C31—N6—C29	116.9 (3)	C26—C27—H27C	109.5
C37—N7—C33	116.9 (3)	H27A—C27—H27C	109.5
C37—N7—Cd2	120.8 (3)	H27B—C27—H27C	109.5
C33—N7—Cd2	120.8 (3)	N6—C28—S8	120.5 (3)
C43—N8—C42	116.8 (3)	N6—C28—S7	119.6 (3)
C43—N8—Cd2^iv	120.6 (3)	S8—C28—S7	119.9 (2)
C42—N8—Cd2^iv	122.1 (3)	N6—C29—C30	112.3 (3)
N1—C1—S1	120.1 (3)	N6—C29—H29A	109.1
N1—C1—S2	120.3 (3)	C30—C29—H29A	109.1
S1—C1—S2	119.6 (2)	N6—C29—H29B	109.1
N1—C2—C3	112.8 (3)	C30—C29—H29B	109.1
N1—C2—H2A	109.0	H29A—C29—H29B	107.9
C3—C2—H2A	109.0	C29—C30—H30A	109.5
N1—C2—H2B	109.0	C29—C30—H30B	109.5
C3—C2—H2B	109.0	H30A—C30—H30B	109.5
H2A—C2—H2B	107.8	C29—C30—H30C	109.5
C2—C3—H3A	109.5	H30A—C30—H30C	109.5
C2—C3—H3B	109.5	H30B—C30—H30C	109.5
H3A—C3—H3B	109.5	N6—C31—C32	111.9 (3)
C2—C3—H3C	109.5	N6—C31—H31A	109.2
H3A—C3—H3C	109.5	C32—C31—H31A	109.2
H3B—C3—H3C	109.5	N6—C31—H31B	109.2
N1—C4—C5	112.3 (3)	C32—C31—H31B	109.2
N1—C4—H4A	109.1	H31A—C31—H31B	107.9
C5—C4—H4A	109.1	C31—C32—H32A	109.5
N1—C4—H4B	109.1	C31—C32—H32B	109.5
C5—C4—H4B	109.1	H32A—C32—H32B	109.5
H4A—C4—H4B	107.9	C31—C32—H32C	109.5
C4—C5—H5A	109.5	H32A—C32—H32C	109.5
C4—C5—H5B	109.5	H32B—C32—H32C	109.5
H5A—C5—H5B	109.5	N7—C33—C34	123.4 (4)
C4—C5—H5C	109.5	N7—C33—H33	118.3
H5A—C5—H5C	109.5	C34—C33—H33	118.3
H5B—C5—H5C	109.5	C33—C34—C35	119.9 (4)
N2—C6—S4	119.8 (3)	C33—C34—H34	120.0
N2—C6—S3	120.3 (3)	C35—C34—H34	120.0
S4—C6—S3	119.9 (2)	C36—C35—C34	116.4 (3)
N2—C7—C8	112.9 (3)	C36—C35—C38	122.1 (4)
N2—C7—H7A	109.0	C34—C35—C38	121.5 (3)
C8—C7—H7A	109.0	C37—C36—C35	119.7 (4)
N2—C7—H7B	109.0	C37—C36—H36	120.1
C8—C7—H7B	109.0	C35—C36—H36	120.1
H7A—C7—H7B	107.8	N7—C37—C36	123.5 (4)
C7—C8—H8A	109.5	N7—C37—H37	118.2
C7—C8—H8B	109.5	C36—C37—H37	118.2
H8A—C8—H8B	109.5	C35—C38—C39	113.5 (3)
C7—C8—H8C	109.5	C35—C38—H38A	108.9
H8A—C8—H8C	109.5	C39—C38—H38A	108.9
H8B—C8—H8C	109.5	C35—C38—H38B	108.9
N2—C9—C10	113.1 (3)	C39—C38—H38B	108.9
N2—C9—H9A	109.0	H38A—C38—H38B	107.7
C10—C9—H9A	109.0	C40—C39—C38	112.0 (3)
N2—C9—H9B	109.0	C40—C39—H39A	109.2
C10—C9—H9B	109.0	C38—C39—H39A	109.2
H9A—C9—H9B	107.8	C40—C39—H39B	109.2
C9—C10—H10A	109.5	C38—C39—H39B	109.2
C9—C10—H10B	109.5	H39A—C39—H39B	107.9
H10A—C10—H10B	109.5	C41—C40—C44	116.7 (4)
C9—C10—H10C	109.5	C41—C40—C39	121.9 (3)
H10A—C10—H10C	109.5	C44—C40—C39	121.4 (4)
H10B—C10—H10C	109.5	C42—C41—C40	119.8 (4)
N3—C11—C12	123.1 (4)	C42—C41—H41	120.1
N3—C11—H11	118.4	C40—C41—H41	120.1
C12—C11—H11	118.4	N8—C42—C41	123.7 (4)
C11—C12—C13	120.7 (4)	N8—C42—H42	118.1
C11—C12—H12	119.7	C41—C42—H42	118.1
C13—C12—H12	119.7	N8—C43—C44	123.3 (4)
C14—C13—C12	115.9 (3)	N8—C43—H43	118.3
C14—C13—C16	120.7 (3)	C44—C43—H43	118.3
C12—C13—C16	123.4 (3)	C43—C44—C40	119.6 (4)
C15—C14—C13	120.3 (4)	C43—C44—H44	120.2
C15—C14—H14	119.9	C40—C44—H44	120.2

Symmetry codes: (i) −x+1, y−1/2, −z+3/2; (ii) −x, y+1/2, −z+1/2; (iii) −x+1, y+1/2, −z+3/2; (iv) −x, y−1/2, −z+1/2.