A three-dimensional Cd^II coordination polymer constructed from 1,1'-biphenyl-2,2',5,5'-tetra­carboxyl­ate and 1,4-bis­(1H-imidazol-1-yl)benzene ligands

The title coordination polymer, poly[[aqua­([mu]₅-1,1'-biphenyl-2,2',5,5'-tetra­car­boxyl­ato)bis­[[mu]₂-1,4-bis­(1H-imidazol-1-yl)benzene]­dicadmium(II)] dihydrate], {[Cd₂(C₁₆H₆O₈)(C₁₂H₁₀N₄)₂(H₂O)]·2H₂O}_n, was crystallized from a mixture of 1,1'-biphenyl-2,2',5,5'-tetra­carb­oxy­lic acid (H₄bpta), 1,4-bis­(1H-imidazol-1-yl)benzene (1,4-bib) and cadmium nitrate in water-dimethylformamide. The crystal structure consists of two crystallographically independent Cd^II cations, with one of the Cd^II cations possessing a slightly distorted penta­gonal bi­pyramidal geometry. The second Cd^II centre is coordinated by carboxyl­ate O atoms and imidazole N atoms from two separate 1,4-bib ligands, displaying a distorted octa­hedral CdN₂O₄ geometry. The completely deprotonated bpta^4- ligand, exhibiting a new coordination mode, bridges five Cd^II cations to form one-dimensional chains via [mu]₃-[eta]¹:[eta]²:[eta]¹:[eta]² and [mu]₂-[eta]¹:[eta]¹:[eta]⁰:[eta]⁰ modes, and these are further linked by 1,4-bib ligands to form a three-dimensional framework with a (4².6⁴)(4.6²)(4³.6⁵.7²) topology. The structure of the coordination polymer is reinforced by inter­molecular hydrogen bonding between carboxyl­ate O atoms, aqua ligands and crystallization water mol­ecules. The solid-state photoluminescence properties were investigated and the complex might be a candidate for a thermally stable and solvent-resistant blue fluorescent material.

Computing details

Data collection: APEX2 (Bruker, 2000); cell refinement: SAINT (Bruker, 2000); data reduction: SAINT (Bruker, 2000); program(s) used to solve structure: SHELXS97 (Sheldrick, 2015); program(s) used to refine structure: SHELXL97 (Sheldrick, 2015); molecular graphics: SHELXTL (Sheldrick, 2015), DIAMOND (Brandenburg, 2005), Mercury (Macrae et al., 2006) and OLEX (Dolomanov et al., 2003); software used to prepare material for publication: pubCIF (Westrip, 2010).

Poly[[aqua(µ₅-1,1'-biphenyl-2,2',5,5'-tetracarboxylato)bis[µ₂-1,4-bis(1H-imidazol-1-yl)benzene]dicadmium(II)] dihydrate]

Crystal data

[Cd2(C16H6O8)(C12H10N4)2(H2O)]·2H2O	F(000) = 2048
Mr = 1025.54	Dx = 1.710 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 9295 reflections
a = 13.8742 (5) Å	θ = 3.3–28.3°
b = 16.5419 (6) Å	µ = 1.14 mm^−1
c = 18.5356 (9) Å	T = 296 K
β = 110.547 (1)°	Block, colourless
V = 3983.4 (3) Å^3	0.25 × 0.22 × 0.15 mm
Z = 4

Data collection

Bruker APEXII CCD diffractometer	9970 independent reflections
Radiation source: sealed tube	7638 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.054
φ and ω scans	θmax = 28.4°, θmin = 1.7°
Absorption correction: multi-scan (SADABS; Bruker, 2000)	h = −18→18
Tmin = 0.764, Tmax = 0.848	k = −22→22
54041 measured reflections	l = −24→24

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.034	Hydrogen site location: inferred from neighbouring sites
wR(F^2) = 0.084	H-atom parameters constrained
S = 1.01	w = 1/[σ^2(Fo^2) + (0.0376P)^2 + 2.4969P] where P = (Fo^2 + 2Fc^2)/3
9970 reflections	(Δ/σ)max = 0.001
550 parameters	Δρmax = 1.28 e Å^−3
0 restraints	Δρmin = −0.86 e Å^−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	0.536407 (15)	0.058130 (13)	0.180507 (11)	0.02436 (6)
Cd2	0.541208 (16)	0.316045 (13)	0.225641 (12)	0.02816 (6)
O1	0.49800 (18)	0.06294 (12)	0.29071 (13)	0.0357 (5)
O2	0.47754 (17)	0.18619 (13)	0.24295 (12)	0.0334 (5)
O3	0.63597 (16)	0.24807 (13)	0.65738 (11)	0.0317 (5)
O4	0.55649 (19)	0.35771 (14)	0.59295 (12)	0.0405 (6)
O5	0.46063 (17)	0.39578 (14)	0.29158 (14)	0.0395 (6)
O6	0.38373 (18)	0.45661 (13)	0.36158 (13)	0.0363 (5)
O7	0.0994 (2)	0.08122 (16)	0.2632 (2)	0.0703 (9)
O8	−0.01194 (18)	0.17117 (15)	0.19383 (15)	0.0489 (6)
O9	0.6040 (2)	0.43248 (15)	0.18765 (19)	0.0642 (9)
H9A	0.5812	0.4767	0.1944	0.096*
H9B	0.6666	0.4388	0.1994	0.096*
O10	0.8496 (2)	0.29459 (18)	0.1803 (2)	0.0812 (10)
H10A	0.8869	0.2561	0.1784	0.122*
H10B	0.7884	0.2798	0.1657	0.122*
O11	0.7829 (3)	0.4588 (2)	0.1575 (3)	0.1320 (19)
H11A	0.8020	0.4095	0.1652	0.198*
H11B	0.8173	0.4966	0.1840	0.198*
N1	0.4013 (2)	0.32792 (17)	0.11752 (16)	0.0380 (6)
N2	0.2454 (2)	0.3105 (2)	0.03445 (16)	0.0454 (8)
N3	−0.1668 (2)	0.21199 (19)	−0.08358 (15)	0.0388 (7)
N4	0.6757 (2)	0.30801 (17)	0.33547 (15)	0.0380 (7)
N5	0.37545 (19)	0.04083 (17)	0.09466 (15)	0.0345 (6)
N6	0.2100 (2)	0.02646 (19)	0.03027 (16)	0.0393 (7)
N7	0.70602 (19)	0.06974 (17)	0.26523 (15)	0.0343 (6)
N8	0.85484 (19)	0.04645 (17)	0.35757 (15)	0.0356 (6)
C1	0.4896 (2)	0.13801 (18)	0.29790 (17)	0.0272 (6)
C2	0.5027 (2)	0.16990 (17)	0.37631 (16)	0.0261 (6)
C3	0.5852 (3)	0.14160 (19)	0.43844 (18)	0.0354 (7)
H3	0.6238	0.0983	0.4315	0.043*
C4	0.6110 (2)	0.17668 (19)	0.51033 (18)	0.0344 (7)
H4	0.6658	0.1566	0.5516	0.041*
C5	0.5550 (2)	0.24186 (18)	0.52049 (16)	0.0260 (6)
C6	0.5847 (2)	0.28569 (19)	0.59637 (16)	0.0263 (6)
C7	0.4690 (2)	0.26764 (17)	0.45953 (16)	0.0253 (6)
H7	0.4300	0.3103	0.4672	0.030*
C8	0.4400 (2)	0.23137 (17)	0.38742 (16)	0.0232 (6)
C9	0.3381 (2)	0.25251 (17)	0.32867 (16)	0.0239 (6)
C10	0.3132 (2)	0.33248 (17)	0.30548 (16)	0.0258 (6)
C11	0.3932 (2)	0.39827 (17)	0.32211 (16)	0.0259 (6)
C12	0.2123 (2)	0.35304 (19)	0.26407 (18)	0.0329 (7)
H12	0.1956	0.4068	0.2507	0.039*
C13	0.1358 (2)	0.29504 (19)	0.24226 (18)	0.0328 (7)
H13	0.0681	0.3101	0.2154	0.039*
C14	0.1597 (2)	0.21448 (18)	0.26032 (17)	0.0278 (6)
C15	0.0762 (3)	0.1505 (2)	0.2372 (2)	0.0359 (7)
C16	0.2614 (2)	0.19412 (17)	0.30428 (16)	0.0275 (6)
H16	0.2780	0.1403	0.3174	0.033*
C17	0.3847 (3)	0.3822 (2)	0.0581 (2)	0.0432 (8)
H17	0.4323	0.4199	0.0542	0.052*
C18	0.2888 (3)	0.3723 (2)	0.0064 (2)	0.0464 (9)
H18	0.2583	0.4014	−0.0389	0.056*
C19	0.3163 (3)	0.2864 (2)	0.1012 (2)	0.0450 (9)
H19	0.3061	0.2452	0.1320	0.054*
C20	0.1412 (3)	0.2831 (3)	0.00336 (19)	0.0443 (9)
C21	0.0984 (3)	0.2599 (4)	−0.0715 (2)	0.0770 (17)
H21	0.1375	0.2601	−0.1033	0.092*
C22	−0.0037 (3)	0.2359 (4)	−0.1001 (2)	0.0727 (15)
H22	−0.0330	0.2200	−0.1513	0.087*
C23	−0.0615 (3)	0.2355 (2)	−0.05425 (19)	0.0411 (8)
C24	−0.0180 (3)	0.2590 (4)	0.0210 (2)	0.0769 (16)
H24	−0.0568	0.2586	0.0531	0.092*
C25	0.0832 (3)	0.2832 (4)	0.0491 (2)	0.0813 (17)
H25	0.1124	0.2998	0.1002	0.098*
C26	−0.2221 (3)	0.1783 (2)	−0.0426 (2)	0.0437 (9)
H26	−0.1977	0.1660	0.0097	0.052*
C27	0.6816 (3)	0.3338 (2)	0.40734 (19)	0.0397 (8)
H27	0.6276	0.3560	0.4195	0.048*
C28	0.7679 (3)	0.2805 (2)	0.34352 (19)	0.0450 (9)
H28	0.7856	0.2586	0.3037	0.054*
C29	0.3593 (3)	0.0382 (2)	0.01755 (19)	0.0408 (8)
H29	0.4108	0.0420	−0.0036	0.049*
C30	0.2590 (3)	0.0295 (2)	−0.0231 (2)	0.0447 (9)
H30	0.2284	0.0262	−0.0764	0.054*
C31	0.2842 (2)	0.0332 (2)	0.10018 (19)	0.0392 (8)
H31	0.2723	0.0326	0.1465	0.047*
C32	0.1032 (3)	0.0136 (2)	0.0149 (2)	0.0430 (9)
C33	0.0428 (3)	−0.0210 (3)	−0.0539 (2)	0.0667 (14)
H33	0.0717	−0.0354	−0.0903	0.080*
C34	0.0603 (3)	0.0342 (3)	0.0684 (2)	0.0635 (13)
H34	0.1009	0.0573	0.1148	0.076*
C35	0.7846 (3)	0.0911 (2)	0.24043 (19)	0.0395 (8)
H35	0.7755	0.1122	0.1920	0.047*
C36	0.8766 (3)	0.0773 (2)	0.29562 (19)	0.0407 (8)
H36	0.9413	0.0866	0.2927	0.049*
C37	0.7509 (2)	0.0424 (2)	0.33525 (18)	0.0353 (7)
H37	0.7157	0.0226	0.3660	0.042*
C38	0.9282 (2)	0.0227 (2)	0.42992 (18)	0.0357 (7)
C39	1.0234 (3)	−0.0056 (3)	0.4336 (2)	0.0477 (10)
H39	1.0395	−0.0093	0.3891	0.057*
C40	0.9053 (3)	0.0282 (3)	0.4963 (2)	0.0483 (10)
H40	0.8413	0.0474	0.4939	0.058*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.02174 (11)	0.02846 (11)	0.02011 (10)	0.00238 (8)	0.00388 (8)	0.00012 (8)
Cd2	0.02220 (11)	0.03030 (12)	0.02871 (12)	−0.00042 (9)	0.00485 (9)	−0.00365 (9)
O1	0.0543 (15)	0.0251 (11)	0.0353 (12)	−0.0053 (10)	0.0252 (11)	−0.0081 (9)
O2	0.0421 (13)	0.0326 (12)	0.0249 (11)	−0.0067 (10)	0.0111 (10)	−0.0033 (9)
O3	0.0280 (11)	0.0401 (13)	0.0238 (11)	−0.0005 (9)	0.0051 (9)	0.0022 (9)
O4	0.0528 (15)	0.0342 (13)	0.0264 (12)	0.0089 (11)	0.0039 (11)	−0.0065 (9)
O5	0.0354 (13)	0.0387 (13)	0.0526 (15)	−0.0088 (10)	0.0258 (12)	−0.0115 (11)
O6	0.0461 (14)	0.0283 (12)	0.0384 (13)	−0.0072 (10)	0.0196 (11)	−0.0068 (10)
O7	0.0407 (16)	0.0358 (15)	0.120 (3)	−0.0087 (12)	0.0098 (17)	0.0120 (16)
O8	0.0299 (13)	0.0533 (16)	0.0570 (16)	−0.0090 (11)	0.0072 (12)	−0.0019 (13)
O9	0.0598 (18)	0.0274 (13)	0.125 (3)	0.0020 (12)	0.0571 (19)	0.0019 (15)
O10	0.0458 (18)	0.0579 (19)	0.133 (3)	−0.0013 (15)	0.0235 (19)	0.002 (2)
O11	0.073 (3)	0.084 (3)	0.248 (6)	−0.027 (2)	0.067 (3)	−0.050 (3)
N1	0.0260 (14)	0.0480 (17)	0.0345 (15)	0.0003 (12)	0.0037 (12)	0.0020 (13)
N2	0.0279 (15)	0.069 (2)	0.0321 (15)	−0.0044 (14)	0.0019 (12)	0.0078 (14)
N3	0.0262 (14)	0.0580 (18)	0.0282 (14)	−0.0031 (13)	0.0044 (11)	0.0052 (13)
N4	0.0274 (14)	0.0492 (17)	0.0335 (15)	0.0015 (12)	0.0057 (12)	−0.0072 (13)
N5	0.0239 (13)	0.0465 (17)	0.0305 (14)	−0.0032 (12)	0.0061 (11)	−0.0008 (12)
N6	0.0208 (13)	0.0598 (19)	0.0313 (15)	−0.0005 (13)	0.0017 (11)	−0.0058 (13)
N7	0.0251 (13)	0.0420 (16)	0.0300 (14)	0.0020 (12)	0.0025 (11)	0.0028 (12)
N8	0.0226 (13)	0.0508 (17)	0.0275 (14)	−0.0004 (12)	0.0015 (11)	0.0053 (12)
C1	0.0237 (14)	0.0312 (16)	0.0284 (15)	−0.0029 (12)	0.0113 (12)	−0.0034 (12)
C2	0.0301 (16)	0.0231 (14)	0.0258 (14)	0.0007 (12)	0.0108 (12)	−0.0022 (11)
C3	0.0380 (18)	0.0303 (17)	0.0354 (17)	0.0142 (14)	0.0096 (15)	−0.0014 (13)
C4	0.0326 (17)	0.0350 (18)	0.0298 (16)	0.0105 (14)	0.0038 (13)	0.0017 (13)
C5	0.0287 (15)	0.0272 (15)	0.0220 (14)	0.0003 (12)	0.0087 (12)	0.0007 (11)
C6	0.0233 (14)	0.0343 (16)	0.0213 (14)	−0.0025 (12)	0.0080 (12)	−0.0028 (12)
C7	0.0284 (15)	0.0233 (14)	0.0243 (14)	0.0022 (12)	0.0094 (12)	−0.0009 (11)
C8	0.0249 (14)	0.0224 (14)	0.0231 (14)	−0.0016 (11)	0.0094 (12)	0.0005 (11)
C9	0.0253 (14)	0.0270 (15)	0.0200 (13)	0.0022 (11)	0.0087 (11)	−0.0019 (11)
C10	0.0255 (15)	0.0239 (14)	0.0271 (15)	−0.0026 (11)	0.0081 (12)	0.0020 (11)
C11	0.0250 (15)	0.0253 (15)	0.0226 (14)	0.0006 (11)	0.0021 (12)	0.0041 (11)
C12	0.0308 (17)	0.0253 (16)	0.0383 (18)	0.0020 (13)	0.0068 (14)	0.0050 (13)
C13	0.0229 (15)	0.0385 (18)	0.0329 (17)	0.0000 (13)	0.0044 (13)	0.0028 (14)
C14	0.0271 (15)	0.0322 (16)	0.0254 (15)	−0.0056 (13)	0.0109 (12)	−0.0022 (12)
C15	0.0296 (17)	0.0363 (18)	0.0427 (19)	−0.0043 (14)	0.0139 (15)	−0.0056 (15)
C16	0.0307 (16)	0.0229 (14)	0.0288 (15)	−0.0004 (12)	0.0104 (13)	−0.0001 (12)
C17	0.0317 (18)	0.051 (2)	0.045 (2)	0.0027 (16)	0.0120 (16)	0.0082 (17)
C18	0.0338 (19)	0.067 (3)	0.0363 (19)	0.0092 (18)	0.0091 (16)	0.0143 (18)
C19	0.0308 (18)	0.059 (2)	0.0362 (19)	−0.0085 (17)	0.0010 (15)	0.0094 (17)
C20	0.0252 (17)	0.074 (3)	0.0288 (17)	−0.0042 (17)	0.0036 (14)	0.0033 (17)
C21	0.034 (2)	0.163 (5)	0.035 (2)	−0.022 (3)	0.0131 (18)	−0.016 (3)
C22	0.041 (2)	0.147 (5)	0.0258 (19)	−0.024 (3)	0.0069 (17)	−0.021 (2)
C23	0.0279 (17)	0.062 (2)	0.0291 (17)	−0.0060 (16)	0.0043 (14)	0.0008 (16)
C24	0.043 (2)	0.149 (5)	0.039 (2)	−0.030 (3)	0.015 (2)	−0.014 (3)
C25	0.044 (2)	0.164 (5)	0.031 (2)	−0.034 (3)	0.0074 (18)	−0.020 (3)
C26	0.0379 (19)	0.060 (2)	0.0298 (17)	−0.0005 (17)	0.0082 (15)	0.0128 (16)
C27	0.0331 (18)	0.050 (2)	0.0346 (18)	0.0007 (15)	0.0101 (15)	−0.0063 (15)
C28	0.0330 (18)	0.069 (3)	0.0270 (17)	0.0088 (17)	0.0032 (14)	−0.0100 (16)
C29	0.0308 (18)	0.060 (2)	0.0308 (17)	−0.0075 (16)	0.0095 (14)	−0.0013 (16)
C30	0.0355 (19)	0.068 (3)	0.0269 (17)	−0.0053 (17)	0.0065 (15)	−0.0027 (16)
C31	0.0261 (16)	0.059 (2)	0.0292 (17)	−0.0047 (15)	0.0057 (14)	−0.0077 (15)
C32	0.0246 (17)	0.061 (2)	0.0382 (19)	0.0003 (16)	0.0045 (14)	−0.0118 (17)
C33	0.029 (2)	0.124 (4)	0.046 (2)	−0.007 (2)	0.0113 (18)	−0.029 (3)
C34	0.0276 (19)	0.116 (4)	0.041 (2)	−0.010 (2)	0.0039 (16)	−0.033 (2)
C35	0.0320 (18)	0.049 (2)	0.0332 (18)	−0.0025 (15)	0.0053 (14)	0.0101 (15)
C36	0.0304 (17)	0.052 (2)	0.0383 (19)	−0.0076 (15)	0.0103 (15)	0.0069 (16)
C37	0.0235 (15)	0.052 (2)	0.0271 (16)	0.0037 (14)	0.0048 (13)	0.0035 (14)
C38	0.0233 (15)	0.050 (2)	0.0258 (16)	0.0014 (14)	−0.0013 (13)	0.0031 (14)
C39	0.0300 (18)	0.083 (3)	0.0286 (18)	0.0116 (18)	0.0088 (15)	0.0047 (18)
C40	0.0261 (17)	0.077 (3)	0.0364 (19)	0.0135 (18)	0.0045 (15)	0.0046 (18)

Geometric parameters (Å, º)

Cd1—O4^i	2.229 (2)	C5—C7	1.391 (4)
Cd1—N5	2.260 (3)	C5—C6	1.506 (4)
Cd1—O1	2.286 (2)	C7—C8	1.390 (4)
Cd1—O2	2.676 (2)	C7—H7	0.9300
Cd1—O5^ii	2.733 (3)	C8—C9	1.492 (4)
Cd1—O6^ii	2.294 (2)	C9—C16	1.390 (4)
Cd1—N7	2.334 (2)	C9—C10	1.396 (4)
Cd2—N4	2.231 (3)	C10—C12	1.383 (4)
Cd2—N1	2.256 (3)	C10—C11	1.506 (4)
Cd2—O9	2.323 (2)	C12—C13	1.382 (4)
Cd2—O5	2.333 (2)	C12—H12	0.9300
Cd2—O3^i	2.371 (2)	C13—C14	1.386 (4)
Cd2—O2	2.387 (2)	C13—H13	0.9300
O1—C1	1.259 (4)	C14—C16	1.401 (4)
O2—C1	1.257 (4)	C14—C15	1.516 (4)
O3—C6	1.268 (3)	C16—H16	0.9300
O3—Cd2^iii	2.371 (2)	C17—C18	1.349 (5)
O4—C6	1.249 (4)	C17—H17	0.9300
O4—Cd1^iii	2.229 (2)	C18—H18	0.9300
O5—C11	1.253 (3)	C19—H19	0.9300
O6—C11	1.245 (3)	C20—C25	1.359 (5)
O6—Cd1^iv	2.294 (2)	C20—C21	1.358 (5)
O7—C15	1.241 (4)	C21—C22	1.385 (5)
O8—C15	1.252 (4)	C21—H21	0.9300
O9—H9A	0.8244	C22—C23	1.358 (5)
O9—H9B	0.8239	C22—H22	0.9300
O10—H10A	0.8286	C23—C24	1.368 (5)
O10—H10B	0.8329	C24—C25	1.376 (5)
O11—H11A	0.8535	C24—H24	0.9300
O11—H11B	0.8353	C25—H25	0.9300
N1—C19	1.306 (4)	C26—C27^v	1.348 (5)
N1—C17	1.375 (4)	C26—H26	0.9300
N2—C19	1.343 (4)	C27—C26^vi	1.348 (5)
N2—C18	1.377 (5)	C27—H27	0.9300
N2—C20	1.429 (4)	C28—N3^vi	1.343 (4)
N3—C28^v	1.343 (4)	C28—H28	0.9300
N3—C26	1.374 (4)	C29—C30	1.337 (5)
N3—C23	1.422 (4)	C29—H29	0.9300
N4—C28	1.316 (4)	C30—H30	0.9300
N4—C27	1.373 (4)	C31—H31	0.9300
N5—C31	1.311 (4)	C32—C34	1.366 (5)
N5—C29	1.367 (4)	C32—C33	1.381 (5)
N6—C31	1.347 (4)	C33—C34^vii	1.376 (5)
N6—C30	1.383 (4)	C33—H33	0.9300
N6—C32	1.424 (4)	C34—C33^vii	1.376 (5)
N7—C37	1.307 (4)	C34—H34	0.9300
N7—C35	1.369 (4)	C35—C36	1.346 (4)
N8—C37	1.356 (4)	C35—H35	0.9300
N8—C36	1.383 (4)	C36—H36	0.9300
N8—C38	1.425 (4)	C37—H37	0.9300
C1—C2	1.496 (4)	C38—C40	1.377 (5)
C2—C3	1.390 (4)	C38—C39	1.380 (5)
C2—C8	1.400 (4)	C39—C40^viii	1.379 (5)
C3—C4	1.381 (4)	C39—H39	0.9300
C3—H3	0.9300	C40—C39^viii	1.379 (5)
C4—C5	1.380 (4)	C40—H40	0.9300
C4—H4	0.9300
O4^i—Cd1—N5	84.93 (9)	O6—C11—O5	122.7 (3)
O4^i—Cd1—O1	139.18 (8)	O6—C11—C10	117.3 (3)
N5—Cd1—O1	98.68 (9)	O5—C11—C10	119.8 (3)
O4^i—Cd1—O6^ii	90.62 (8)	C10—C12—C13	121.1 (3)
N5—Cd1—O6^ii	98.26 (9)	C10—C12—H12	119.5
O1—Cd1—O6^ii	128.40 (8)	C13—C12—H12	119.5
O4^i—Cd1—N7	94.84 (9)	C12—C13—C14	120.2 (3)
N5—Cd1—N7	176.47 (10)	C12—C13—H13	119.9
O1—Cd1—N7	83.80 (9)	C14—C13—H13	119.9
O6^ii—Cd1—N7	78.22 (9)	C13—C14—C16	118.6 (3)
N4—Cd2—N1	177.24 (10)	C13—C14—C15	120.6 (3)
N4—Cd2—O9	92.48 (11)	C16—C14—C15	120.7 (3)
N1—Cd2—O9	87.47 (11)	O7—C15—O8	124.3 (3)
N4—Cd2—O5	87.52 (9)	O7—C15—C14	117.8 (3)
N1—Cd2—O5	89.72 (9)	O8—C15—C14	117.9 (3)
O9—Cd2—O5	89.42 (9)	C9—C16—C14	121.5 (3)
N4—Cd2—O3^i	91.00 (9)	C9—C16—H16	119.3
N1—Cd2—O3^i	91.73 (9)	C14—C16—H16	119.3
O9—Cd2—O3^i	82.63 (8)	C18—C17—N1	109.7 (3)
O5—Cd2—O3^i	171.84 (7)	C18—C17—H17	125.2
N4—Cd2—O2	93.11 (9)	N1—C17—H17	125.2
N1—Cd2—O2	87.38 (9)	C17—C18—N2	105.9 (3)
O9—Cd2—O2	169.40 (9)	C17—C18—H18	127.0
O5—Cd2—O2	99.81 (8)	N2—C18—H18	127.0
O3^i—Cd2—O2	88.27 (7)	N1—C19—N2	111.5 (3)
C1—O1—Cd1	100.86 (18)	N1—C19—H19	124.3
C1—O2—Cd2	136.82 (19)	N2—C19—H19	124.3
C6—O3—Cd2^iii	116.93 (18)	C25—C20—C21	119.7 (3)
C6—O4—Cd1^iii	132.5 (2)	C25—C20—N2	119.0 (3)
C11—O5—Cd2	145.7 (2)	C21—C20—N2	121.3 (3)
C11—O6—Cd1^iv	101.81 (18)	C20—C21—C22	119.6 (4)
Cd2—O9—H9A	119.0	C20—C21—H21	120.2
Cd2—O9—H9B	119.9	C22—C21—H21	120.2
H9A—O9—H9B	105.8	C23—C22—C21	120.7 (4)
H10A—O10—H10B	110.0	C23—C22—H22	119.6
H11A—O11—H11B	122.5	C21—C22—H22	119.6
C19—N1—C17	105.9 (3)	C22—C23—C24	119.5 (3)
C19—N1—Cd2	125.8 (2)	C22—C23—N3	121.0 (3)
C17—N1—Cd2	128.2 (2)	C24—C23—N3	119.5 (3)
C19—N2—C18	107.0 (3)	C23—C24—C25	119.6 (4)
C19—N2—C20	125.9 (3)	C23—C24—H24	120.2
C18—N2—C20	126.7 (3)	C25—C24—H24	120.2
C28^v—N3—C26	106.5 (3)	C20—C25—C24	120.9 (4)
C28^v—N3—C23	126.8 (3)	C20—C25—H25	119.6
C26—N3—C23	126.7 (3)	C24—C25—H25	119.6
C28—N4—C27	105.8 (3)	C27^v—C26—N3	106.9 (3)
C28—N4—Cd2	126.3 (2)	C27^v—C26—H26	126.6
C27—N4—Cd2	127.8 (2)	N3—C26—H26	126.6
C31—N5—C29	105.7 (3)	C26^vi—C27—N4	109.2 (3)
C31—N5—Cd1	134.4 (2)	C26^vi—C27—H27	125.4
C29—N5—Cd1	119.9 (2)	N4—C27—H27	125.4
C31—N6—C30	106.4 (3)	N4—C28—N3^vi	111.6 (3)
C31—N6—C32	126.5 (3)	N4—C28—H28	124.2
C30—N6—C32	126.9 (3)	N3^vi—C28—H28	124.2
C37—N7—C35	105.4 (3)	C30—C29—N5	110.4 (3)
C37—N7—Cd1	131.0 (2)	C30—C29—H29	124.8
C35—N7—Cd1	121.9 (2)	N5—C29—H29	124.8
C37—N8—C36	106.5 (3)	C29—C30—N6	106.1 (3)
C37—N8—C38	127.3 (3)	C29—C30—H30	127.0
C36—N8—C38	126.2 (3)	N6—C30—H30	127.0
O1—C1—O2	122.0 (3)	N5—C31—N6	111.4 (3)
O1—C1—C2	117.8 (3)	N5—C31—H31	124.3
O2—C1—C2	120.0 (3)	N6—C31—H31	124.3
C3—C2—C8	119.8 (3)	C34—C32—C33	119.7 (3)
C3—C2—C1	118.1 (3)	C34—C32—N6	120.4 (3)
C8—C2—C1	121.9 (3)	C33—C32—N6	119.9 (3)
C4—C3—C2	121.2 (3)	C34^vii—C33—C32	119.9 (4)
C4—C3—H3	119.4	C34^vii—C33—H33	120.1
C2—C3—H3	119.4	C32—C33—H33	120.1
C3—C4—C5	119.5 (3)	C32—C34—C33^vii	120.4 (4)
C3—C4—H4	120.2	C32—C34—H34	119.8
C5—C4—H4	120.2	C33^vii—C34—H34	119.8
C4—C5—C7	119.5 (3)	C36—C35—N7	110.9 (3)
C4—C5—C6	121.4 (3)	C36—C35—H35	124.6
C7—C5—C6	119.1 (3)	N7—C35—H35	124.6
O4—C6—O3	125.6 (3)	C35—C36—N8	105.5 (3)
O4—C6—C5	115.7 (3)	C35—C36—H36	127.2
O3—C6—C5	118.7 (3)	N8—C36—H36	127.2
C5—C7—C8	121.7 (3)	N7—C37—N8	111.7 (3)
C5—C7—H7	119.1	N7—C37—H37	124.1
C8—C7—H7	119.1	N8—C37—H37	124.1
C7—C8—C2	118.0 (3)	C40—C38—C39	119.6 (3)
C7—C8—C9	118.8 (2)	C40—C38—N8	120.6 (3)
C2—C8—C9	122.8 (3)	C39—C38—N8	119.7 (3)
C16—C9—C10	118.7 (3)	C38—C39—C40^viii	119.7 (3)
C16—C9—C8	119.7 (3)	C38—C39—H39	120.1
C10—C9—C8	121.0 (3)	C40^viii—C39—H39	120.1
C12—C10—C9	119.8 (3)	C38—C40—C39^viii	120.6 (3)
C12—C10—C11	117.7 (3)	C38—C40—H40	119.7
C9—C10—C11	122.5 (3)	C39^viii—C40—H40	119.7
O4^i—Cd1—O1—C1	−1.6 (3)	C9—C10—C11—O6	−119.8 (3)
N5—Cd1—O1—C1	−93.9 (2)	C12—C10—C11—O5	−112.8 (3)
O6^ii—Cd1—O1—C1	158.29 (18)	C9—C10—C11—O5	65.7 (4)
N7—Cd1—O1—C1	88.7 (2)	C9—C10—C12—C13	−2.8 (5)
N4—Cd2—O2—C1	18.7 (3)	C11—C10—C12—C13	175.8 (3)
N1—Cd2—O2—C1	−158.5 (3)	C10—C12—C13—C14	−1.4 (5)
O9—Cd2—O2—C1	140.5 (5)	C12—C13—C14—C16	3.3 (5)
O5—Cd2—O2—C1	−69.3 (3)	C12—C13—C14—C15	179.5 (3)
O3^i—Cd2—O2—C1	109.7 (3)	C13—C14—C15—O7	−171.0 (3)
N4—Cd2—O5—C11	−104.8 (4)	C16—C14—C15—O7	5.2 (5)
N1—Cd2—O5—C11	75.2 (4)	C13—C14—C15—O8	8.3 (5)
O9—Cd2—O5—C11	162.7 (4)	C16—C14—C15—O8	−175.5 (3)
O2—Cd2—O5—C11	−12.1 (4)	C10—C9—C16—C14	−3.0 (4)
O9—Cd2—N1—C19	−169.6 (3)	C8—C9—C16—C14	168.3 (3)
O5—Cd2—N1—C19	−80.1 (3)	C13—C14—C16—C9	−1.1 (4)
O3^i—Cd2—N1—C19	107.9 (3)	C15—C14—C16—C9	−177.3 (3)
O2—Cd2—N1—C19	19.7 (3)	C19—N1—C17—C18	0.0 (4)
O9—Cd2—N1—C17	6.2 (3)	Cd2—N1—C17—C18	−176.4 (2)
O5—Cd2—N1—C17	95.6 (3)	N1—C17—C18—N2	−0.1 (4)
O3^i—Cd2—N1—C17	−76.4 (3)	C19—N2—C18—C17	0.2 (4)
O2—Cd2—N1—C17	−164.6 (3)	C20—N2—C18—C17	173.8 (4)
O9—Cd2—N4—C28	−78.7 (3)	C17—N1—C19—N2	0.1 (4)
O5—Cd2—N4—C28	−168.0 (3)	Cd2—N1—C19—N2	176.7 (2)
O3^i—Cd2—N4—C28	4.0 (3)	C18—N2—C19—N1	−0.2 (5)
O2—Cd2—N4—C28	92.3 (3)	C20—N2—C19—N1	−173.9 (3)
O9—Cd2—N4—C27	98.0 (3)	C19—N2—C20—C25	49.8 (6)
O5—Cd2—N4—C27	8.7 (3)	C18—N2—C20—C25	−122.6 (5)
O3^i—Cd2—N4—C27	−179.4 (3)	C19—N2—C20—C21	−132.6 (5)
O2—Cd2—N4—C27	−91.0 (3)	C18—N2—C20—C21	54.9 (6)
O4^i—Cd1—N5—C31	−140.5 (3)	C25—C20—C21—C22	−0.5 (8)
O1—Cd1—N5—C31	−1.5 (4)	N2—C20—C21—C22	−178.1 (5)
O6^ii—Cd1—N5—C31	129.6 (3)	C20—C21—C22—C23	0.1 (9)
O4^i—Cd1—N5—C29	38.0 (3)	C21—C22—C23—C24	0.0 (8)
O1—Cd1—N5—C29	177.0 (3)	C21—C22—C23—N3	179.1 (5)
O6^ii—Cd1—N5—C29	−51.9 (3)	C28^v—N3—C23—C22	−28.8 (6)
O4^i—Cd1—N7—C37	172.6 (3)	C26—N3—C23—C22	152.2 (4)
O1—Cd1—N7—C37	33.6 (3)	C28^v—N3—C23—C24	150.3 (5)
O6^ii—Cd1—N7—C37	−97.8 (3)	C26—N3—C23—C24	−28.7 (6)
O4^i—Cd1—N7—C35	−24.8 (3)	C22—C23—C24—C25	0.4 (8)
O1—Cd1—N7—C35	−163.8 (3)	N3—C23—C24—C25	−178.7 (5)
O6^ii—Cd1—N7—C35	64.8 (3)	C21—C20—C25—C24	0.9 (9)
Cd1—O1—C1—O2	17.2 (3)	N2—C20—C25—C24	178.5 (5)
Cd1—O1—C1—C2	−158.0 (2)	C23—C24—C25—C20	−0.9 (9)
Cd2—O2—C1—O1	−138.5 (3)	C28^v—N3—C26—C27^v	0.4 (4)
Cd2—O2—C1—C2	36.6 (4)	C23—N3—C26—C27^v	179.6 (3)
O1—C1—C2—C3	45.8 (4)	C28—N4—C27—C26^vi	0.5 (4)
O2—C1—C2—C3	−129.5 (3)	Cd2—N4—C27—C26^vi	−176.7 (2)
O1—C1—C2—C8	−139.6 (3)	C27—N4—C28—N3^vi	−0.8 (4)
O2—C1—C2—C8	45.2 (4)	Cd2—N4—C28—N3^vi	176.5 (2)
C8—C2—C3—C4	−4.4 (5)	C31—N5—C29—C30	0.3 (4)
C1—C2—C3—C4	170.4 (3)	Cd1—N5—C29—C30	−178.6 (3)
C2—C3—C4—C5	−1.1 (5)	N5—C29—C30—N6	0.0 (4)
C3—C4—C5—C7	4.4 (5)	C31—N6—C30—C29	−0.2 (4)
C3—C4—C5—C6	−175.7 (3)	C32—N6—C30—C29	−176.7 (4)
Cd1^iii—O4—C6—O3	−20.5 (5)	C29—N5—C31—N6	−0.5 (4)
Cd1^iii—O4—C6—C5	160.2 (2)	Cd1—N5—C31—N6	178.2 (2)
Cd2^iii—O3—C6—O4	87.5 (3)	C30—N6—C31—N5	0.5 (4)
Cd2^iii—O3—C6—C5	−93.2 (3)	C32—N6—C31—N5	176.9 (3)
C4—C5—C6—O4	154.4 (3)	C31—N6—C32—C34	22.8 (6)
C7—C5—C6—O4	−25.7 (4)	C30—N6—C32—C34	−161.4 (4)
C4—C5—C6—O3	−24.9 (4)	C31—N6—C32—C33	−156.2 (4)
C7—C5—C6—O3	154.9 (3)	C30—N6—C32—C33	19.5 (6)
C4—C5—C7—C8	−2.4 (4)	C34—C32—C33—C34^vii	0.3 (8)
C6—C5—C7—C8	177.7 (3)	N6—C32—C33—C34^vii	179.3 (4)
C5—C7—C8—C2	−2.9 (4)	C33—C32—C34—C33^vii	−0.3 (8)
C5—C7—C8—C9	170.0 (3)	N6—C32—C34—C33^vii	−179.3 (4)
C3—C2—C8—C7	6.3 (4)	C37—N7—C35—C36	−0.6 (4)
C1—C2—C8—C7	−168.3 (3)	Cd1—N7—C35—C36	−167.0 (2)
C3—C2—C8—C9	−166.3 (3)	N7—C35—C36—N8	−0.2 (4)
C1—C2—C8—C9	19.1 (4)	C37—N8—C36—C35	0.9 (4)
C7—C8—C9—C16	−113.6 (3)	C38—N8—C36—C35	−179.9 (3)
C2—C8—C9—C16	58.9 (4)	C35—N7—C37—N8	1.2 (4)
C7—C8—C9—C10	57.5 (4)	Cd1—N7—C37—N8	165.9 (2)
C2—C8—C9—C10	−130.0 (3)	C36—N8—C37—N7	−1.4 (4)
C16—C9—C10—C12	4.9 (4)	C38—N8—C37—N7	179.5 (3)
C8—C9—C10—C12	−166.3 (3)	C37—N8—C38—C40	−30.9 (5)
C16—C9—C10—C11	−173.6 (3)	C36—N8—C38—C40	150.1 (4)
C8—C9—C10—C11	15.3 (4)	C37—N8—C38—C39	149.5 (4)
Cd1^iv—O6—C11—O5	21.5 (3)	C36—N8—C38—C39	−29.4 (5)
Cd1^iv—O6—C11—C10	−152.9 (2)	C40—C38—C39—C40^viii	0.2 (7)
Cd2—O5—C11—O6	171.1 (2)	N8—C38—C39—C40^viii	179.7 (4)
Cd2—O5—C11—C10	−14.7 (5)	C39—C38—C40—C39^viii	−0.2 (7)
C12—C10—C11—O6	61.7 (4)	N8—C38—C40—C39^viii	−179.7 (4)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
C36—H36···O8^ix	0.93	2.56	3.226 (4)	129
C36—H36···O7^ix	0.93	2.44	3.350 (5)	165
O11—H11B···O7^iv	0.84	1.86	2.692 (5)	175
O11—H11A···O10	0.85	2.00	2.852 (5)	178
O10—H10B···O3^i	0.83	2.12	2.929 (4)	165
O10—H10A···O8^ix	0.83	1.94	2.754 (4)	169
O9—H9B···O11	0.82	2.05	2.763 (5)	145
O9—H9A···O1^iv	0.82	1.88	2.687 (3)	166

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