Cadmium(II) three-dimensional coordination polymers constructed from 1,3,5-tris­(4-carb­oxy­phen­oxy)benzene: synthesis, crystal structure, fluorescence and I₂ sorption characterization

Two three-dimensional (3D) Cd^II coordination polymers, namely poly[[di-μ-aqua-di­aqua­bis­{μ₅-4,4′,4′′-[benzene-1,3,5-triyltris(­oxy)]tribenzoato}tricadmium(II)] dihydrate], {[Cd₃(C₂₇H₁₅O₉)₂(H₂O)₄]·2H₂O}_n, (I), and poly[[aqua­{μ₆-4,4′,4′′-[benzene-1,3,5-triyltris(­oxy)]tribenzoato}(μ-formato)[μ-1,1′-(1,4-phenyl­ene)bis­(1H-imidazole)]dicadmium(II)] dihydrate], {[Cd₂(C₂₇H₁₅O₉)(C₁₂H₁₀N₄)(HCOO)(H₂O)]·2H₂O}_n, (II), have been hydro­thermally synthesized from the reaction system containing Cd(NO₃)₂·4H₂O and the flexible tripodal ligand 1,3,5-tris­(4-carb­oxy­phen­oxy)benzene (H₃tcpb) via tuning of the auxiliary ligand. Both com­plexes have been characterized by single-crystal X-ray diffraction analysis, elemental analysis, IR spectra, powder X-ray diffraction and thermogravimetric analysis. Complex (I) is a 3D framework con­structed from trinuclear structural units and tcpb³⁻ ligands in a μ₅-coordination mode. The central Cd^II atom of the trinuclear unit is located on a crystallographic inversion centre and adopts an octa­hedral geometry. The metal atoms are bridged by four syn–syn carboxyl­ate groups and two μ₂-water mol­ecules to form trinuclear [Cd₃(COO)₄(μ₂-H₂O)₂] secondary building units (SBUs). These SBUs are incorporated into clusters by bridging carboxyl­ate groups to produce pillars along the c axis. The one-dimensional inorganic pillars are con­nected by tcpb³⁻ linkers in a μ₅-co­ordination mode, thus forming a 3D network; its topology corresponds to the point symbol (4².6².8²)(4⁴.6²)₂(4⁵.6⁶.8⁴)₂. In con­trast to (I), com­plex (II) is characterized by a 3D framework based on dinuclear cadmium SBUs, i.e. [Cd₂(COO)₃]. The two symmetry-independent Cd^II ions display different coordinated geometries, namely octa­hedral [CdN₂O₄] and monocapped octa­hedral [CdO₇]. The dinuclear SBUs are incorporated into clusters by bridging formate groups to produce pillars along the c axis. These pillars are further bridged either by tcpb³⁻ ligands into sheets or by 1,4-bis­(imidazol-1-yl)benzene ligands into undulating layers, and finally these two-dimensional surfaces inter­weave, forming a 3D structure with the point symbol (4.6²)(4⁷.6¹⁴). Compound (II) exhibits reversible I₂ uptake of 56.8 mg g⁻¹ with apparent changes in the visible colour and the UV–Vis and fluorescence spectra, and therefore may be regarded as a potential reagent for the capture and release of I₂.

Computing details

Data collection: APEX2 (Bruker, 2010) for (I); HKL-2000 (Otwinowski & Minor, 1997) for (II). For both structures, cell refinement: SAINT (Bruker, 2010). Data reduction: SAINT (Bruker, 2010) for (I); HKL-2000 (Otwinowski & Minor, 1997) for (II). For both structures, program(s) used to solve structure: SHELXS97 (Sheldrick, 2008). Program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015) for (I); SHELXL2018 (Sheldrick, 2015) for (II). Molecular graphics: SHELXTL (Sheldrick, 2008) for (I); SHELXTL (Sheldrick, 2015) and DIAMOND (Brandenburg & Putz, 2005) for (II). Software used to prepare material for publication: SHELXTL (Sheldrick, 2008) for (I); SHELXTL (Bruker, 2010) for (II).

Poly[[di-µ-aqua-diaquabis{µ₅-4,4',4''-[benzene-1,3,5-triyltris(oxy)]tribenzoato}tricadmium(II)] dihydrate] (I)

Crystal data

[Cd3(C27H15O9)2(H2O)4]·2H2O	Z = 1
Mr = 1412.07	F(000) = 702
Triclinic, P1	Dx = 1.893 Mg m^−3
a = 7.9134 (18) Å	Mo Kα radiation, λ = 0.71073 Å
b = 9.060 (2) Å	Cell parameters from 9830 reflections
c = 18.630 (4) Å	θ = 3.0–40.3°
α = 95.21 (3)°	µ = 1.37 mm^−1
β = 100.79 (3)°	T = 297 K
γ = 107.14 (3)°	Rodlike, colorless
V = 1238.6 (5) Å^3	0.15 × 0.10 × 0.10 mm

Data collection

Bruker APEXII CCD diffractometer	3980 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.036
φ and ω scans	θmax = 25.1°, θmin = 3.0°
Absorption correction: multi-scan (SADABS; Bruker, 2010)	h = −9→8
Tmin = 0.823, Tmax = 0.880	k = −10→10
18552 measured reflections	l = −22→22
4365 independent reflections

Refinement

Refinement on F^2	9 restraints
Least-squares matrix: full	Hydrogen site location: mixed
R[F^2 > 2σ(F^2)] = 0.023	H atoms treated by a mixture of independent and constrained refinement
wR(F^2) = 0.065	w = 1/[σ^2(Fo^2) + (0.0413P)^2 + 0.6839P] where P = (Fo^2 + 2Fc^2)/3
S = 1.01	(Δ/σ)max = 0.020
4365 reflections	Δρmax = 0.43 e Å^−3
391 parameters	Δρmin = −0.81 e Å^−3

Special details

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

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

	x	y	z	Uiso*/Ueq
Cd1	0.5000	0.5000	0.5000	0.02267 (8)
Cd2	0.76580 (2)	0.90979 (2)	0.50745 (2)	0.02166 (7)
O1	0.1135 (2)	0.6026 (2)	0.06799 (9)	0.0305 (4)
O2	0.5748 (3)	0.7076 (2)	−0.06976 (10)	0.0336 (4)
O3	0.1602 (3)	1.0070 (2)	−0.07876 (9)	0.0316 (4)
O4	0.3554 (3)	0.5695 (3)	0.40521 (11)	0.0467 (6)
O5	0.5460 (3)	0.8033 (2)	0.40315 (10)	0.0415 (5)
O6	0.4399 (3)	0.6793 (2)	−0.41888 (10)	0.0347 (5)
O7	0.6937 (3)	0.8807 (2)	−0.38341 (10)	0.0371 (5)
O8	0.0557 (2)	1.05017 (19)	−0.42199 (9)	0.0217 (4)
O9	0.0895 (3)	1.2948 (2)	−0.37537 (10)	0.0370 (5)
O10	0.1995 (2)	0.3387 (2)	0.49815 (10)	0.0262 (4)
H10A	0.160 (4)	0.331 (4)	0.5360 (10)	0.059 (12)*
H10B	0.122 (3)	0.356 (3)	0.4673 (11)	0.032 (9)*
O11	0.7328 (4)	1.1484 (3)	0.50614 (16)	0.0604 (7)
H11A	0.721 (11)	1.201 (10)	0.542 (2)	0.26 (5)*
H11B	0.658 (5)	1.153 (6)	0.4704 (17)	0.092 (17)*
O12	0.0599 (3)	0.6080 (3)	0.60207 (14)	0.0462 (5)
H12A	0.163 (3)	0.625 (5)	0.596 (3)	0.088 (16)*
H12B	0.025 (6)	0.518 (3)	0.610 (3)	0.11 (2)*
C1	0.2049 (3)	0.6931 (3)	0.02160 (13)	0.0255 (6)
C2	0.3507 (4)	0.6590 (3)	0.00159 (13)	0.0287 (6)
H2	0.3931	0.5821	0.0208	0.034*
C3	0.4305 (3)	0.7441 (3)	−0.04810 (13)	0.0260 (5)
C4	0.3716 (3)	0.8609 (3)	−0.07542 (13)	0.0260 (6)
H4	0.4307	0.9201	−0.1070	0.031*
C5	0.2237 (4)	0.8888 (3)	−0.05521 (13)	0.0246 (5)
C6	0.1370 (3)	0.8047 (3)	−0.00621 (13)	0.0257 (5)
H6	0.0368	0.8234	0.0072	0.031*
C7	0.1969 (3)	0.6274 (3)	0.14181 (12)	0.0207 (5)
C8	0.3381 (4)	0.7601 (3)	0.17611 (14)	0.0286 (6)
H8	0.3869	0.8363	0.1488	0.034*
C9	0.4063 (3)	0.7787 (3)	0.25129 (14)	0.0263 (6)
H9	0.4996	0.8691	0.2747	0.032*
C10	0.3377 (3)	0.6645 (3)	0.29248 (13)	0.0220 (5)
C11	0.1962 (3)	0.5312 (3)	0.25686 (14)	0.0247 (5)
H11	0.1488	0.4540	0.2840	0.030*
C12	0.1251 (3)	0.5118 (3)	0.18180 (13)	0.0243 (5)
H12	0.0302	0.4224	0.1583	0.029*
C13	0.4198 (3)	0.6810 (3)	0.37259 (13)	0.0256 (5)
C14	0.5784 (3)	0.7222 (3)	−0.14376 (13)	0.0257 (5)
C15	0.7003 (3)	0.8504 (3)	−0.16030 (14)	0.0290 (6)
H15	0.7840	0.9252	−0.1227	0.035*
C16	0.6966 (3)	0.8665 (3)	−0.23395 (13)	0.0253 (5)
H16	0.7778	0.9533	−0.2457	0.030*
C17	0.5729 (3)	0.7543 (3)	−0.29012 (13)	0.0221 (5)
C18	0.4546 (4)	0.6238 (3)	−0.27160 (15)	0.0301 (6)
H18	0.3728	0.5468	−0.3089	0.036*
C19	0.4575 (4)	0.6074 (3)	−0.19877 (15)	0.0339 (6)
H19	0.3785	0.5197	−0.1867	0.041*
C20	0.5704 (3)	0.7730 (3)	−0.36924 (13)	0.0240 (5)
C21	0.1515 (3)	1.0377 (3)	−0.15046 (13)	0.0237 (5)
C22	0.1429 (4)	0.9299 (3)	−0.21018 (14)	0.0258 (5)
H22	0.1524	0.8322	−0.2029	0.031*
C23	0.1200 (3)	0.9693 (3)	−0.28066 (13)	0.0236 (5)
H23	0.1146	0.8977	−0.3208	0.028*
C24	0.1051 (3)	1.1144 (3)	−0.29198 (12)	0.0192 (5)
C25	0.1122 (3)	1.2203 (3)	−0.23162 (13)	0.0241 (5)
H25	0.1003	1.3173	−0.2389	0.029*
C26	0.1369 (4)	1.1831 (3)	−0.16106 (13)	0.0256 (5)
H26	0.1436	1.2551	−0.1209	0.031*
C27	0.0816 (3)	1.1576 (3)	−0.36775 (13)	0.0213 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.03014 (15)	0.02275 (14)	0.01242 (13)	0.00488 (11)	0.00342 (10)	0.00394 (10)
Cd2	0.02351 (11)	0.02318 (11)	0.01531 (11)	0.00211 (8)	0.00593 (7)	0.00274 (7)
O1	0.0311 (10)	0.0382 (10)	0.0126 (8)	−0.0037 (8)	0.0036 (7)	0.0087 (7)
O2	0.0361 (10)	0.0560 (12)	0.0203 (9)	0.0251 (9)	0.0126 (8)	0.0160 (8)
O3	0.0492 (12)	0.0401 (11)	0.0173 (9)	0.0254 (9)	0.0140 (8)	0.0122 (8)
O4	0.0495 (13)	0.0576 (14)	0.0227 (10)	0.0037 (11)	−0.0030 (9)	0.0224 (10)
O5	0.0388 (11)	0.0505 (13)	0.0219 (10)	0.0023 (10)	−0.0053 (8)	0.0047 (9)
O6	0.0363 (11)	0.0426 (11)	0.0185 (9)	0.0083 (9)	0.0011 (8)	−0.0040 (8)
O7	0.0397 (11)	0.0463 (12)	0.0201 (9)	0.0027 (9)	0.0123 (8)	0.0055 (8)
O8	0.0228 (8)	0.0259 (9)	0.0134 (8)	0.0032 (7)	0.0049 (7)	0.0020 (7)
O9	0.0687 (14)	0.0263 (10)	0.0214 (10)	0.0194 (9)	0.0137 (9)	0.0088 (8)
O10	0.0283 (10)	0.0299 (10)	0.0212 (9)	0.0087 (8)	0.0063 (8)	0.0084 (8)
O11	0.083 (2)	0.0570 (15)	0.0499 (15)	0.0500 (15)	−0.0046 (14)	0.0022 (13)
O12	0.0373 (13)	0.0459 (14)	0.0585 (15)	0.0147 (10)	0.0109 (11)	0.0188 (11)
C1	0.0283 (13)	0.0332 (14)	0.0092 (11)	0.0008 (10)	0.0037 (10)	0.0058 (10)
C2	0.0361 (14)	0.0354 (15)	0.0157 (12)	0.0117 (12)	0.0057 (11)	0.0095 (10)
C3	0.0260 (13)	0.0372 (14)	0.0156 (12)	0.0098 (11)	0.0060 (10)	0.0068 (10)
C4	0.0313 (14)	0.0321 (14)	0.0159 (12)	0.0070 (11)	0.0098 (10)	0.0116 (10)
C5	0.0325 (14)	0.0292 (13)	0.0130 (11)	0.0113 (11)	0.0034 (10)	0.0058 (10)
C6	0.0275 (13)	0.0355 (14)	0.0134 (11)	0.0076 (11)	0.0069 (10)	0.0045 (10)
C7	0.0250 (12)	0.0267 (12)	0.0123 (11)	0.0092 (10)	0.0064 (9)	0.0055 (9)
C8	0.0323 (14)	0.0277 (13)	0.0213 (13)	−0.0004 (11)	0.0073 (11)	0.0118 (10)
C9	0.0263 (13)	0.0251 (13)	0.0215 (13)	0.0009 (10)	0.0017 (10)	0.0063 (10)
C10	0.0225 (12)	0.0297 (13)	0.0170 (12)	0.0117 (10)	0.0047 (10)	0.0078 (10)
C11	0.0297 (13)	0.0252 (13)	0.0203 (12)	0.0065 (10)	0.0086 (10)	0.0111 (10)
C12	0.0271 (13)	0.0229 (13)	0.0182 (12)	0.0007 (10)	0.0050 (10)	0.0048 (10)
C13	0.0244 (13)	0.0371 (14)	0.0173 (12)	0.0129 (11)	0.0037 (10)	0.0060 (11)
C14	0.0282 (13)	0.0379 (14)	0.0171 (12)	0.0156 (11)	0.0091 (10)	0.0097 (10)
C15	0.0269 (13)	0.0367 (15)	0.0182 (12)	0.0041 (11)	0.0047 (10)	−0.0008 (11)
C16	0.0243 (12)	0.0287 (13)	0.0211 (12)	0.0039 (10)	0.0082 (10)	0.0041 (10)
C17	0.0235 (12)	0.0277 (13)	0.0177 (12)	0.0107 (10)	0.0072 (10)	0.0034 (10)
C18	0.0302 (14)	0.0278 (14)	0.0256 (13)	0.0018 (11)	0.0041 (11)	−0.0002 (11)
C19	0.0351 (15)	0.0338 (15)	0.0312 (15)	0.0035 (12)	0.0135 (12)	0.0100 (12)
C20	0.0279 (13)	0.0307 (13)	0.0183 (12)	0.0142 (11)	0.0093 (10)	0.0041 (10)
C21	0.0266 (13)	0.0315 (14)	0.0151 (11)	0.0096 (10)	0.0072 (10)	0.0078 (10)
C22	0.0352 (14)	0.0226 (13)	0.0222 (13)	0.0111 (11)	0.0081 (11)	0.0067 (10)
C23	0.0293 (13)	0.0249 (13)	0.0170 (12)	0.0097 (10)	0.0056 (10)	0.0005 (10)
C24	0.0191 (11)	0.0229 (12)	0.0157 (11)	0.0052 (9)	0.0055 (9)	0.0052 (9)
C25	0.0307 (13)	0.0214 (12)	0.0208 (13)	0.0078 (10)	0.0077 (10)	0.0044 (10)
C26	0.0344 (14)	0.0269 (13)	0.0163 (12)	0.0110 (11)	0.0069 (10)	0.0007 (10)
C27	0.0198 (11)	0.0237 (13)	0.0187 (12)	0.0046 (9)	0.0051 (9)	0.0022 (10)

Geometric parameters (Å, º)

Cd1—O4	2.167 (2)	C3—C4	1.377 (4)
Cd1—O4^i	2.167 (2)	C4—C5	1.377 (4)
Cd1—O6^ii	2.330 (2)	C4—H4	0.9300
Cd1—O6^iii	2.330 (2)	C5—C6	1.392 (3)
Cd1—O10	2.3883 (19)	C6—H6	0.9300
Cd1—O10^i	2.3883 (19)	C7—C8	1.380 (3)
Cd2—O7^ii	2.2298 (18)	C7—C12	1.387 (3)
Cd2—O11	2.254 (3)	C8—C9	1.379 (3)
Cd2—O5	2.267 (2)	C8—H8	0.9300
Cd2—O8^iv	2.3037 (17)	C9—C10	1.387 (3)
Cd2—O8^v	2.3358 (19)	C9—H9	0.9300
Cd2—O10^i	2.343 (2)	C10—C11	1.390 (3)
O1—C7	1.376 (3)	C10—C13	1.487 (3)
O1—C1	1.398 (3)	C11—C12	1.380 (3)
O2—C3	1.395 (3)	C11—H11	0.9300
O2—C14	1.402 (3)	C12—H12	0.9300
O3—C21	1.382 (3)	C14—C15	1.375 (4)
O3—C5	1.383 (3)	C14—C19	1.378 (4)
O4—C13	1.255 (3)	C15—C16	1.389 (3)
O5—C13	1.252 (3)	C15—H15	0.9300
O6—C20	1.275 (3)	C16—C17	1.387 (3)
O6—Cd1^vi	2.330 (2)	C16—H16	0.9300
O7—C20	1.248 (3)	C17—C18	1.392 (3)
O7—Cd2^vi	2.2298 (18)	C17—C20	1.496 (3)
O8—C27	1.279 (3)	C18—C19	1.375 (4)
O8—Cd2^iv	2.3037 (16)	C18—H18	0.9300
O8—Cd2^vii	2.3358 (19)	C19—H19	0.9300
O9—C27	1.249 (3)	C21—C26	1.384 (4)
O10—Cd2^i	2.343 (2)	C21—C22	1.390 (4)
O10—H10A	0.822 (10)	C22—C23	1.385 (3)
O10—H10B	0.820 (10)	C22—H22	0.9300
O11—H11A	0.822 (10)	C23—C24	1.386 (4)
O11—H11B	0.816 (10)	C23—H23	0.9300
O12—H12A	0.821 (10)	C24—C25	1.392 (3)
O12—H12B	0.816 (10)	C24—C27	1.492 (3)
C1—C6	1.376 (4)	C25—C26	1.380 (3)
C1—C2	1.384 (4)	C25—H25	0.9300
C2—C3	1.383 (3)	C26—H26	0.9300
C2—H2	0.9300
O4—Cd1—O4^i	180.0	C1—C6—H6	121.2
O4—Cd1—O6^ii	91.42 (9)	C5—C6—H6	121.2
O4^i—Cd1—O6^ii	88.57 (9)	O1—C7—C8	123.5 (2)
O4—Cd1—O6^iii	88.57 (9)	O1—C7—C12	115.6 (2)
O4^i—Cd1—O6^iii	91.43 (9)	C8—C7—C12	120.8 (2)
O6^ii—Cd1—O6^iii	180.0	C9—C8—C7	119.4 (2)
O4—Cd1—O10	81.28 (8)	C9—C8—H8	120.3
O4^i—Cd1—O10	98.72 (8)	C7—C8—H8	120.3
O6^ii—Cd1—O10	84.70 (7)	C8—C9—C10	121.0 (2)
O6^iii—Cd1—O10	95.30 (7)	C8—C9—H9	119.5
O4—Cd1—O10^i	98.72 (8)	C10—C9—H9	119.5
O4^i—Cd1—O10^i	81.28 (8)	C9—C10—C11	118.8 (2)
O6^ii—Cd1—O10^i	95.30 (7)	C9—C10—C13	120.5 (2)
O6^iii—Cd1—O10^i	84.70 (7)	C11—C10—C13	120.6 (2)
O10—Cd1—O10^i	180.0	C12—C11—C10	120.9 (2)
O7^ii—Cd2—O11	94.91 (10)	C12—C11—H11	119.6
O7^ii—Cd2—O5	118.55 (8)	C10—C11—H11	119.6
O11—Cd2—O5	93.08 (10)	C11—C12—C7	119.1 (2)
O7^ii—Cd2—O8^iv	158.54 (7)	C11—C12—H12	120.4
O11—Cd2—O8^iv	91.94 (10)	C7—C12—H12	120.4
O5—Cd2—O8^iv	81.25 (7)	O5—C13—O4	124.3 (2)
O7^ii—Cd2—O8^v	84.66 (7)	O5—C13—C10	119.0 (2)
O11—Cd2—O8^v	83.74 (9)	O4—C13—C10	116.7 (2)
O5—Cd2—O8^v	156.78 (7)	C15—C14—C19	121.2 (2)
O8^iv—Cd2—O8^v	75.90 (7)	C15—C14—O2	119.8 (2)
O7^ii—Cd2—O10^i	88.19 (8)	C19—C14—O2	119.0 (2)
O11—Cd2—O10^i	176.82 (9)	C14—C15—C16	119.1 (2)
O5—Cd2—O10^i	84.80 (8)	C14—C15—H15	120.5
O8^iv—Cd2—O10^i	85.40 (6)	C16—C15—H15	120.5
O8^v—Cd2—O10^i	97.28 (7)	C17—C16—C15	120.6 (2)
C7—O1—C1	117.83 (19)	C17—C16—H16	119.7
C3—O2—C14	113.00 (19)	C15—C16—H16	119.7
C21—O3—C5	121.21 (19)	C16—C17—C18	119.0 (2)
C13—O4—Cd1	126.24 (18)	C16—C17—C20	120.1 (2)
C13—O5—Cd2	142.97 (19)	C18—C17—C20	121.0 (2)
C20—O6—Cd1^vi	119.17 (16)	C19—C18—C17	120.7 (2)
C20—O7—Cd2^vi	127.59 (16)	C19—C18—H18	119.7
C27—O8—Cd2^iv	120.42 (14)	C17—C18—H18	119.7
C27—O8—Cd2^vii	122.02 (15)	C18—C19—C14	119.4 (2)
Cd2^iv—O8—Cd2^vii	104.10 (6)	C18—C19—H19	120.3
Cd2^i—O10—Cd1	101.50 (7)	C14—C19—H19	120.3
Cd2^i—O10—H10A	93 (2)	O7—C20—O6	123.2 (2)
Cd1—O10—H10A	122 (2)	O7—C20—C17	118.6 (2)
Cd2^i—O10—H10B	121 (2)	O6—C20—C17	118.1 (2)
Cd1—O10—H10B	113 (2)	O3—C21—C26	115.0 (2)
H10A—O10—H10B	106.4 (16)	O3—C21—C22	124.3 (2)
Cd2—O11—H11A	124 (6)	C26—C21—C22	120.5 (2)
Cd2—O11—H11B	114 (4)	C23—C22—C21	119.4 (2)
H11A—O11—H11B	107.0 (18)	C23—C22—H22	120.3
H12A—O12—H12B	107.1 (17)	C21—C22—H22	120.3
C6—C1—C2	123.1 (2)	C24—C23—C22	120.6 (2)
C6—C1—O1	118.0 (2)	C24—C23—H23	119.7
C2—C1—O1	118.8 (2)	C22—C23—H23	119.7
C3—C2—C1	117.2 (3)	C23—C24—C25	119.2 (2)
C3—C2—H2	121.4	C23—C24—C27	120.8 (2)
C1—C2—H2	121.4	C25—C24—C27	120.0 (2)
C4—C3—C2	121.9 (2)	C26—C25—C24	120.7 (2)
C4—C3—O2	120.7 (2)	C26—C25—H25	119.6
C2—C3—O2	117.4 (2)	C24—C25—H25	119.6
C3—C4—C5	118.9 (2)	C25—C26—C21	119.6 (2)
C3—C4—H4	120.5	C25—C26—H26	120.2
C5—C4—H4	120.5	C21—C26—H26	120.2
C4—C5—O3	122.1 (2)	O9—C27—O8	123.3 (2)
C4—C5—C6	121.4 (2)	O9—C27—C24	119.3 (2)
O3—C5—C6	116.4 (2)	O8—C27—C24	117.3 (2)
C1—C6—C5	117.5 (2)
C7—O1—C1—C6	−109.8 (3)	C3—O2—C14—C19	−76.4 (3)
C7—O1—C1—C2	74.8 (3)	C19—C14—C15—C16	2.2 (4)
C6—C1—C2—C3	0.8 (4)	O2—C14—C15—C16	−177.1 (2)
O1—C1—C2—C3	175.9 (2)	C14—C15—C16—C17	−0.6 (4)
C1—C2—C3—C4	1.6 (4)	C15—C16—C17—C18	−1.2 (4)
C1—C2—C3—O2	−178.5 (2)	C15—C16—C17—C20	−180.0 (2)
C14—O2—C3—C4	−35.5 (3)	C16—C17—C18—C19	1.3 (4)
C14—O2—C3—C2	144.6 (2)	C20—C17—C18—C19	−179.9 (3)
C2—C3—C4—C5	−3.0 (4)	C17—C18—C19—C14	0.3 (4)
O2—C3—C4—C5	177.2 (2)	C15—C14—C19—C18	−2.1 (4)
C3—C4—C5—O3	178.1 (2)	O2—C14—C19—C18	177.2 (2)
C3—C4—C5—C6	2.0 (4)	Cd2^vi—O7—C20—O6	−16.0 (4)
C21—O3—C5—C4	40.8 (3)	Cd2^vi—O7—C20—C17	165.33 (17)
C21—O3—C5—C6	−142.9 (2)	Cd1^vi—O6—C20—O7	68.5 (3)
C2—C1—C6—C5	−1.7 (4)	Cd1^vi—O6—C20—C17	−112.8 (2)
O1—C1—C6—C5	−176.9 (2)	C16—C17—C20—O7	8.0 (4)
C4—C5—C6—C1	0.3 (4)	C18—C17—C20—O7	−170.7 (3)
O3—C5—C6—C1	−176.0 (2)	C16—C17—C20—O6	−170.7 (2)
C1—O1—C7—C8	17.9 (4)	C18—C17—C20—O6	10.5 (4)
C1—O1—C7—C12	−164.7 (2)	C5—O3—C21—C26	−162.1 (2)
O1—C7—C8—C9	176.3 (2)	C5—O3—C21—C22	23.0 (4)
C12—C7—C8—C9	−1.1 (4)	O3—C21—C22—C23	174.9 (2)
C7—C8—C9—C10	1.4 (4)	C26—C21—C22—C23	0.2 (4)
C8—C9—C10—C11	−1.0 (4)	C21—C22—C23—C24	−0.2 (4)
C8—C9—C10—C13	176.1 (2)	C22—C23—C24—C25	−0.4 (4)
C9—C10—C11—C12	0.2 (4)	C22—C23—C24—C27	179.6 (2)
C13—C10—C11—C12	−176.9 (2)	C23—C24—C25—C26	1.0 (4)
C10—C11—C12—C7	0.1 (4)	C27—C24—C25—C26	−178.9 (2)
O1—C7—C12—C11	−177.3 (2)	C24—C25—C26—C21	−1.1 (4)
C8—C7—C12—C11	0.3 (4)	O3—C21—C26—C25	−174.7 (2)
Cd2—O5—C13—O4	13.4 (5)	C22—C21—C26—C25	0.5 (4)
Cd2—O5—C13—C10	−167.0 (2)	Cd2^iv—O8—C27—O9	51.8 (3)
Cd1—O4—C13—O5	−29.6 (4)	Cd2^vii—O8—C27—O9	−82.7 (3)
Cd1—O4—C13—C10	150.80 (19)	Cd2^iv—O8—C27—C24	−127.60 (18)
C9—C10—C13—O5	3.5 (4)	Cd2^vii—O8—C27—C24	97.9 (2)
C11—C10—C13—O5	−179.3 (2)	C23—C24—C27—O9	−171.8 (2)
C9—C10—C13—O4	−176.9 (3)	C25—C24—C27—O9	8.2 (3)
C11—C10—C13—O4	0.3 (4)	C23—C24—C27—O8	7.6 (3)
C3—O2—C14—C15	103.0 (3)	C25—C24—C27—O8	−172.4 (2)

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

Hydrogen-bond geometry (Å, º)

D—H···A	D—H	H···A	D···A	D—H···A
O12—H12B···O9^viii	0.82 (1)	2.25 (3)	2.976 (3)	148 (4)
O12—H12A···O6^ii	0.82 (1)	2.17 (1)	2.992 (3)	178 (4)
O11—H11B···O6^iv	0.82 (1)	2.12 (3)	2.799 (3)	140 (5)
O10—H10B···O12^ix	0.82 (1)	1.87 (1)	2.692 (3)	178 (3)
O10—H10A···O9^viii	0.82 (1)	1.87 (1)	2.684 (3)	172 (3)

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

Poly[[aqua{µ₆-4,4',4''-[benzene-1,3,5-triyltris(oxy)]tribenzoato}(µ-formato)[µ-1,1'-(1,4-phenylene)bis(1H-imidazole)]dicadmium(II)] dihydrate] (II)

Crystal data

[Cd2(C27H15O9)(C12H10N4)(CHO2)(H2O)]·2H2O	F(000) = 4064
Mr = 1017.49	Dx = 1.714 Mg m^−3
Monoclinic, C2/c	Synchrotron radiation, λ = 0.710 Å
a = 25.853 (5) Å	Cell parameters from 12453 reflections
b = 18.594 (4) Å	θ = 1.6–30.2°
c = 17.168 (3) Å	µ = 1.14 mm^−1
β = 107.14 (3)°	T = 100 K
V = 7886 (3) Å^3	Rod, colorless
Z = 8	0.20 × 0.15 × 0.10 mm

Data collection

Mar555 diffractometer	10410 reflections with I > 2σ(I)
φ and ω scans	Rint = 0.018
Absorption correction: multi-scan (SADABS; Bruker, 2010)	θmax = 31.3°, θmin = 1.7°
Tmin = 0.798, Tmax = 0.903	h = −20→37
22765 measured reflections	k = −21→27
12696 independent reflections	l = −24→23

Refinement

Refinement on F^2	Hydrogen site location: mixed
Least-squares matrix: full	H-atom parameters constrained
R[F^2 > 2σ(F^2)] = 0.039	w = 1/[σ^2(Fo^2) + (0.0724P)^2 + 4.0749P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.121	(Δ/σ)max = 0.002
S = 1.11	Δρmax = 1.30 e Å^−3
12696 reflections	Δρmin = −1.49 e Å^−3
582 parameters	Extinction correction: SHELXL2018 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
2 restraints	Extinction coefficient: 0.00144 (8)

Special details

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

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

	x	y	z	Uiso*/Ueq	Occ. (<1)
Cd1	0.14986 (2)	−0.00197 (2)	0.18270 (2)	0.02183 (6)
Cd2	0.10434 (2)	0.00253 (2)	−0.03435 (2)	0.02405 (6)
O1	0.09676 (9)	0.07064 (10)	0.07637 (11)	0.0609 (6)
O2	0.08892 (9)	0.13373 (10)	−0.03343 (13)	0.0555 (5)
O3	0.04470 (7)	0.37145 (8)	0.20920 (9)	0.0345 (3)
O4	0.12894 (7)	0.58596 (9)	0.16510 (13)	0.0549 (5)
O5A	−0.0599 (2)	0.5499 (8)	0.0357 (5)	0.038 (2)	0.55 (4)
O5	−0.0587 (3)	0.5788 (15)	0.065 (2)	0.067 (7)	0.45 (4)
O6	−0.30714 (6)	0.51129 (9)	−0.01274 (9)	0.0313 (3)
O7	−0.28159 (6)	0.50929 (8)	0.12384 (9)	0.0299 (3)
O8	0.11134 (8)	0.87436 (9)	−0.04156 (12)	0.0485 (4)
O9	0.10932 (7)	0.91892 (9)	0.07571 (11)	0.0415 (4)
O10	0.01000 (19)	0.0088 (5)	−0.0766 (3)	0.0314 (13)	0.51 (2)
H10A	−0.014808	−0.008856	−0.062185	0.047*	0.51 (2)
H10B	−0.003671	0.035604	−0.115013	0.047*	0.51 (2)
O11	0.06937 (12)	0.0100 (2)	0.20462 (19)	0.0353 (8)	0.536 (5)
C40	0.06772 (16)	0.0080 (2)	0.2763 (2)	0.0273 (8)	0.536 (5)
H40A	0.034659	0.021377	0.285921	0.033*	0.536 (5)
O10A	0.01482 (18)	−0.0295 (10)	−0.0699 (3)	0.053 (3)	0.49 (2)
H10C	−0.006834	−0.029368	−0.115854	0.080*	0.49 (2)
H10D	−0.002602	−0.039851	−0.038469	0.080*	0.49 (2)
O11A	0.07253 (12)	−0.0483 (2)	0.21047 (18)	0.0343 (10)	0.464 (5)
C40A	0.07083 (15)	−0.0375 (3)	0.2810 (2)	0.0270 (10)	0.464 (5)
H40B	0.039134	−0.053088	0.293315	0.032*	0.464 (5)
O12	0.10484 (7)	−0.00952 (9)	0.33484 (10)	0.0340 (3)
N1	0.20586 (6)	−0.08168 (9)	0.26823 (10)	0.0267 (3)
N2	0.24120 (6)	−0.15923 (8)	0.36617 (9)	0.0251 (3)
N3	0.18782 (7)	0.09755 (9)	0.25454 (9)	0.0259 (3)
N4	0.22143 (6)	0.17823 (8)	0.34992 (9)	0.0247 (3)
C1	0.08852 (9)	0.12987 (12)	0.03881 (16)	0.0408 (5)
C2	0.07688 (8)	0.19432 (11)	0.08324 (14)	0.0355 (4)
C3	0.06949 (8)	0.26110 (11)	0.04575 (14)	0.0331 (4)
H3	0.071681	0.265613	−0.008304	0.040*
C4	0.07274 (10)	0.18874 (12)	0.16181 (14)	0.0408 (5)
H4	0.077236	0.143075	0.187766	0.049*
C5	0.06223 (9)	0.24797 (12)	0.20304 (14)	0.0372 (4)
H5	0.059724	0.243288	0.256911	0.045*
C6	0.05889 (9)	0.32162 (11)	0.08617 (13)	0.0316 (4)
H6	0.054124	0.367250	0.060133	0.038*
C7	0.05536 (8)	0.31469 (10)	0.16469 (12)	0.0290 (4)
C8	0.04008 (8)	0.43930 (10)	0.17379 (11)	0.0272 (3)
C9	−0.01055 (9)	0.46453 (14)	0.13105 (14)	0.0403 (5)
H9	−0.042198	0.436366	0.124604	0.048*
C10	0.08614 (8)	0.47977 (12)	0.18519 (13)	0.0303 (4)
H10	0.120423	0.461233	0.215387	0.036*
C11	0.08168 (8)	0.54791 (11)	0.15192 (12)	0.0296 (4)
C12	0.03203 (8)	0.57574 (11)	0.10808 (12)	0.0302 (4)
H12	0.029018	0.622802	0.085628	0.036*
C13	−0.01300 (8)	0.53275 (16)	0.09808 (15)	0.0434 (6)
C14	−0.11037 (9)	0.54496 (16)	0.05336 (19)	0.0567 (8)
C15	−0.12241 (9)	0.55213 (18)	0.12582 (17)	0.0600 (9)
H15	−0.094744	0.563803	0.174383	0.072*
C16	−0.14920 (9)	0.52841 (13)	−0.01771 (17)	0.0438 (6)
H16	−0.140095	0.523879	−0.067200	0.053*
C17	−0.20189 (8)	0.51840 (11)	−0.01642 (14)	0.0303 (4)
H17	−0.229232	0.506887	−0.065407	0.036*
C18	−0.17510 (9)	0.54224 (13)	0.12749 (14)	0.0397 (5)
H18	−0.183781	0.547201	0.177274	0.048*
C19	−0.21524 (7)	0.52507 (10)	0.05634 (11)	0.0249 (3)
C20	−0.27255 (7)	0.51468 (10)	0.05639 (11)	0.0221 (3)
C21	0.12462 (10)	0.65526 (12)	0.13170 (17)	0.0459 (6)
C22	0.12780 (10)	0.66387 (12)	0.05423 (18)	0.0453 (5)
H22	0.132655	0.623498	0.023204	0.054*
C23	0.11819 (13)	0.71291 (15)	0.17875 (17)	0.0570 (7)
H23	0.116242	0.705778	0.232604	0.068*
C24	0.11464 (13)	0.78159 (14)	0.14559 (17)	0.0520 (7)
H24	0.110312	0.821838	0.177185	0.062*
C25	0.11734 (10)	0.79195 (12)	0.06738 (15)	0.0383 (5)
C26	0.12377 (10)	0.73305 (12)	0.02148 (16)	0.0411 (5)
H26	0.125448	0.739868	−0.032565	0.049*
C27	0.11283 (9)	0.86599 (12)	0.03115 (16)	0.0375 (5)
C28	0.21728 (9)	0.14700 (11)	0.22535 (12)	0.0318 (4)
H28	0.222136	0.146168	0.172618	0.038*
C29	0.19114 (7)	0.11768 (10)	0.32945 (11)	0.0246 (3)
H29	0.174584	0.093138	0.364391	0.030*
C30	0.23821 (9)	0.19690 (11)	0.28349 (12)	0.0315 (4)
H30	0.260117	0.236888	0.279351	0.038*
C31	0.23523 (7)	0.21446 (10)	0.42609 (11)	0.0247 (3)
C32	0.24280 (8)	0.17576 (10)	0.49744 (11)	0.0269 (3)
H32	0.238068	0.125064	0.495546	0.032*
C33	0.24241 (8)	0.28874 (10)	0.42842 (11)	0.0273 (4)
H33	0.237257	0.314940	0.379212	0.033*
C34	0.25781 (7)	−0.09803 (10)	0.26756 (11)	0.0268 (3)
H34	0.275206	−0.078830	0.230527	0.032*
C35	0.19749 (8)	−0.11895 (11)	0.32859 (12)	0.0284 (4)
H35	0.164995	−0.117691	0.343717	0.034*
C36	0.28023 (8)	−0.14578 (10)	0.32794 (11)	0.0273 (4)
H36	0.315569	−0.165800	0.341127	0.033*
C38	0.20060 (10)	−0.24327 (14)	0.44010 (16)	0.0327 (7)	0.786 (5)
H38	0.166956	−0.238498	0.398879	0.039*	0.786 (5)
C39	0.29508 (10)	−0.21215 (14)	0.49386 (16)	0.0311 (6)	0.786 (5)
H39	0.325751	−0.186274	0.489355	0.037*	0.786 (5)
C38A	0.2089 (4)	−0.1996 (5)	0.4772 (5)	0.029 (2)	0.214 (5)
H38A	0.180901	−0.164554	0.462414	0.034*	0.214 (5)
C39A	0.2871 (4)	−0.2545 (6)	0.4574 (6)	0.030 (2)	0.214 (5)
H39A	0.313228	−0.257105	0.428445	0.036*	0.214 (5)
C37	0.24574 (8)	−0.20541 (10)	0.43426 (11)	0.0252 (3)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.02139 (9)	0.02533 (9)	0.01576 (8)	0.00234 (4)	0.00082 (6)	0.00051 (4)
Cd2	0.02151 (9)	0.03280 (9)	0.01669 (9)	−0.00159 (4)	0.00385 (6)	−0.00133 (4)
O1	0.0840 (15)	0.0324 (8)	0.0400 (9)	0.0253 (9)	−0.0227 (9)	−0.0059 (7)
O2	0.0777 (14)	0.0360 (9)	0.0662 (13)	0.0090 (9)	0.0418 (11)	−0.0023 (8)
O3	0.0494 (9)	0.0271 (7)	0.0310 (7)	0.0000 (6)	0.0181 (6)	0.0023 (5)
O4	0.0350 (9)	0.0387 (9)	0.0717 (13)	−0.0143 (7)	−0.0139 (8)	0.0163 (8)
O5A	0.0189 (13)	0.061 (4)	0.036 (3)	0.0042 (17)	0.0085 (13)	0.029 (3)
O5	0.023 (2)	0.080 (9)	0.101 (13)	0.011 (3)	0.022 (4)	0.070 (10)
O6	0.0247 (7)	0.0480 (8)	0.0203 (6)	−0.0048 (6)	0.0051 (5)	−0.0024 (6)
O7	0.0277 (7)	0.0415 (8)	0.0205 (6)	−0.0030 (5)	0.0072 (5)	0.0004 (5)
O8	0.0646 (12)	0.0315 (8)	0.0601 (11)	−0.0013 (7)	0.0350 (10)	−0.0010 (8)
O9	0.0359 (8)	0.0297 (7)	0.0528 (10)	−0.0049 (6)	0.0035 (7)	−0.0128 (7)
O10	0.0222 (15)	0.050 (3)	0.0243 (16)	−0.0017 (16)	0.0097 (12)	0.0107 (16)
O11	0.0237 (14)	0.057 (2)	0.0234 (14)	0.0031 (12)	0.0043 (11)	0.0050 (12)
C40	0.0269 (18)	0.033 (2)	0.0225 (17)	0.0006 (14)	0.0087 (14)	0.0009 (14)
O10A	0.0231 (16)	0.104 (9)	0.0331 (19)	0.001 (2)	0.0077 (13)	0.022 (3)
O11A	0.0240 (15)	0.052 (2)	0.0230 (14)	−0.0046 (13)	0.0012 (11)	−0.0033 (13)
C40A	0.0174 (16)	0.039 (3)	0.0207 (17)	0.0003 (15)	−0.0012 (13)	0.0026 (16)
O12	0.0281 (7)	0.0521 (9)	0.0207 (7)	0.0020 (6)	0.0057 (6)	0.0006 (6)
N1	0.0240 (7)	0.0290 (8)	0.0233 (7)	0.0004 (6)	0.0009 (6)	0.0023 (6)
N2	0.0253 (7)	0.0243 (7)	0.0213 (7)	0.0032 (5)	−0.0001 (5)	0.0018 (5)
N3	0.0282 (7)	0.0282 (7)	0.0198 (7)	−0.0006 (6)	0.0048 (6)	0.0009 (6)
N4	0.0285 (7)	0.0242 (7)	0.0196 (6)	−0.0033 (6)	0.0043 (5)	0.0016 (5)
C1	0.0294 (10)	0.0301 (10)	0.0529 (13)	0.0079 (8)	−0.0037 (9)	−0.0050 (9)
C2	0.0294 (9)	0.0293 (9)	0.0427 (11)	0.0055 (7)	0.0026 (8)	−0.0005 (8)
C3	0.0336 (10)	0.0279 (9)	0.0391 (10)	−0.0028 (7)	0.0128 (8)	−0.0023 (8)
C4	0.0449 (12)	0.0282 (10)	0.0402 (11)	0.0104 (8)	−0.0014 (9)	0.0051 (8)
C5	0.0426 (11)	0.0330 (10)	0.0316 (10)	0.0051 (8)	0.0044 (8)	0.0078 (8)
C6	0.0372 (10)	0.0254 (9)	0.0342 (10)	−0.0029 (7)	0.0138 (8)	0.0008 (7)
C7	0.0280 (9)	0.0270 (9)	0.0314 (9)	−0.0007 (7)	0.0077 (7)	0.0010 (7)
C8	0.0328 (9)	0.0276 (8)	0.0219 (8)	0.0016 (7)	0.0093 (7)	−0.0004 (6)
C9	0.0264 (9)	0.0568 (14)	0.0347 (11)	−0.0064 (9)	0.0044 (8)	0.0213 (10)
C10	0.0258 (9)	0.0284 (9)	0.0330 (10)	0.0030 (7)	0.0029 (7)	0.0031 (8)
C11	0.0254 (8)	0.0282 (9)	0.0305 (9)	−0.0032 (7)	0.0007 (7)	−0.0025 (7)
C12	0.0307 (9)	0.0315 (9)	0.0294 (9)	0.0057 (7)	0.0105 (7)	0.0067 (7)
C13	0.0224 (9)	0.0651 (16)	0.0424 (12)	0.0060 (9)	0.0090 (8)	0.0329 (12)
C14	0.0214 (9)	0.0701 (17)	0.0783 (18)	0.0065 (10)	0.0141 (11)	0.0562 (15)
C15	0.0241 (10)	0.089 (2)	0.0542 (15)	−0.0149 (11)	−0.0084 (10)	0.0437 (15)
C16	0.0379 (11)	0.0382 (12)	0.0658 (16)	0.0139 (9)	0.0317 (11)	0.0276 (11)
C17	0.0315 (9)	0.0242 (8)	0.0393 (11)	0.0042 (7)	0.0171 (8)	0.0046 (8)
C18	0.0286 (10)	0.0490 (13)	0.0350 (10)	−0.0116 (9)	−0.0007 (8)	0.0159 (9)
C19	0.0227 (8)	0.0222 (8)	0.0299 (9)	0.0005 (6)	0.0077 (7)	0.0053 (7)
C20	0.0236 (8)	0.0219 (7)	0.0210 (8)	−0.0010 (6)	0.0067 (6)	−0.0013 (6)
C21	0.0393 (12)	0.0323 (11)	0.0536 (14)	−0.0140 (9)	−0.0058 (10)	0.0051 (10)
C22	0.0390 (12)	0.0277 (10)	0.0668 (16)	−0.0042 (8)	0.0120 (11)	−0.0047 (10)
C23	0.077 (2)	0.0444 (14)	0.0428 (13)	−0.0286 (13)	0.0074 (13)	−0.0046 (11)
C24	0.0697 (18)	0.0349 (12)	0.0523 (15)	−0.0205 (12)	0.0196 (13)	−0.0126 (11)
C25	0.0379 (10)	0.0277 (10)	0.0504 (13)	−0.0093 (8)	0.0149 (9)	−0.0074 (9)
C26	0.0435 (12)	0.0295 (10)	0.0533 (14)	−0.0061 (8)	0.0189 (10)	−0.0057 (9)
C27	0.0315 (10)	0.0285 (9)	0.0540 (13)	−0.0063 (8)	0.0147 (9)	−0.0073 (9)
C28	0.0439 (11)	0.0288 (9)	0.0239 (8)	−0.0047 (8)	0.0118 (8)	0.0009 (7)
C29	0.0256 (8)	0.0266 (8)	0.0198 (7)	−0.0037 (6)	0.0036 (6)	−0.0022 (6)
C30	0.0425 (11)	0.0275 (9)	0.0255 (8)	−0.0063 (7)	0.0115 (8)	0.0021 (7)
C31	0.0262 (8)	0.0252 (8)	0.0201 (7)	−0.0032 (6)	0.0030 (6)	0.0007 (6)
C32	0.0331 (9)	0.0218 (8)	0.0234 (8)	−0.0042 (6)	0.0048 (7)	0.0017 (6)
C33	0.0349 (9)	0.0235 (8)	0.0205 (8)	−0.0036 (7)	0.0034 (7)	0.0040 (6)
C34	0.0268 (8)	0.0284 (8)	0.0231 (8)	0.0031 (6)	0.0041 (6)	−0.0014 (6)
C35	0.0232 (8)	0.0323 (9)	0.0248 (8)	0.0029 (7)	−0.0004 (6)	0.0086 (7)
C36	0.0264 (8)	0.0277 (8)	0.0254 (8)	0.0048 (6)	0.0037 (7)	−0.0015 (7)
C38	0.0271 (12)	0.0322 (13)	0.0289 (12)	−0.0001 (9)	−0.0072 (9)	0.0070 (10)
C39	0.0259 (11)	0.0304 (13)	0.0294 (12)	0.0003 (9)	−0.0034 (9)	0.0071 (10)
C38A	0.025 (4)	0.034 (5)	0.028 (4)	0.013 (3)	0.008 (3)	0.012 (4)
C39A	0.026 (4)	0.040 (5)	0.028 (4)	0.014 (4)	0.014 (3)	0.013 (4)
C37	0.0267 (8)	0.0225 (8)	0.0209 (8)	0.0036 (6)	−0.0016 (6)	0.0005 (6)

Geometric parameters (Å, º)

Cd1—O11	2.232 (3)	C5—H5	0.9500
Cd1—N3	2.2793 (16)	C6—C7	1.384 (3)
Cd1—N1	2.2796 (16)	C6—H6	0.9500
Cd1—O7^i	2.2937 (16)	C8—C10	1.373 (3)
Cd1—O9^ii	2.3456 (17)	C8—C9	1.380 (3)
Cd1—O11A	2.351 (3)	C9—C13	1.383 (4)
Cd1—O1	2.3585 (17)	C9—H9	0.9500
Cd2—O6^i	2.2136 (16)	C10—C11	1.381 (3)
Cd2—O12^iii	2.2531 (17)	C10—H10	0.9500
Cd2—O10A	2.292 (5)	C11—C12	1.383 (3)
Cd2—O10	2.334 (5)	C12—C13	1.381 (3)
Cd2—O1	2.340 (2)	C12—H12	0.9500
Cd2—O8^ii	2.3960 (18)	C14—C16	1.367 (4)
Cd2—O9^ii	2.421 (2)	C14—C15	1.375 (4)
Cd2—O2	2.4728 (19)	C15—C18	1.383 (3)
Cd2—C27^ii	2.759 (2)	C15—H15	0.9500
O1—C1	1.262 (3)	C16—C17	1.381 (3)
O2—C1	1.245 (3)	C16—H16	0.9500
O3—C7	1.378 (2)	C17—C19	1.396 (3)
O3—C8	1.390 (2)	C17—H17	0.9500
O4—C11	1.372 (2)	C18—C19	1.387 (3)
O4—C21	1.401 (3)	C18—H18	0.9500
O5A—C13	1.398 (5)	C19—C20	1.494 (3)
O5A—C14	1.427 (6)	C21—C22	1.366 (4)
O5—C13	1.434 (10)	C21—C23	1.381 (4)
O5—C14	1.435 (13)	C22—C26	1.395 (3)
O6—C20	1.260 (2)	C22—H22	0.9500
O7—C20	1.251 (2)	C23—C24	1.390 (4)
O8—C27	1.247 (3)	C23—H23	0.9500
O9—C27	1.266 (3)	C24—C25	1.378 (4)
O10—H10A	0.8200	C24—H24	0.9500
O10—H10B	0.8201	C25—C26	1.387 (3)
O11—C40	1.244 (5)	C25—C27	1.501 (3)
C40—O12	1.212 (4)	C26—H26	0.9500
C40—H40A	0.9500	C28—C30	1.353 (3)
O10A—H10C	0.8215	C28—H28	0.9500
O10A—H10D	0.8215	C29—H29	0.9500
O11A—C40A	1.241 (5)	C30—H30	0.9500
C40A—O12	1.191 (4)	C31—C32	1.384 (2)
C40A—H40B	0.9500	C31—C33	1.393 (3)
N1—C35	1.316 (2)	C32—C33^iv	1.384 (3)
N1—C34	1.380 (2)	C32—H32	0.9499
N2—C35	1.351 (2)	C33—H33	0.9500
N2—C36	1.379 (3)	C34—C36	1.358 (3)
N2—C37	1.427 (2)	C34—H34	0.9500
N3—C29	1.318 (2)	C35—H35	0.9500
N3—C28	1.379 (3)	C36—H36	0.9500
N4—C29	1.357 (2)	C38—C39^v	1.382 (4)
N4—C30	1.379 (2)	C38—C37	1.392 (3)
N4—C31	1.420 (2)	C38—H38	0.9500
C1—C2	1.498 (3)	C39—C37	1.386 (3)
C2—C3	1.386 (3)	C39—H39	0.9500
C2—C4	1.388 (3)	C38A—C37	1.370 (9)
C3—C6	1.391 (3)	C38A—C39A^v	1.391 (12)
C3—H3	0.9500	C38A—H38A	0.9500
C4—C5	1.379 (3)	C39A—C37	1.373 (8)
C4—H4	0.9500	C39A—H39A	0.9500
C5—C7	1.391 (3)
O11—Cd1—N3	95.85 (10)	C6—C7—C5	120.55 (19)
O11—Cd1—N1	113.76 (9)	C10—C8—C9	122.42 (19)
N3—Cd1—N1	95.10 (6)	C10—C8—O3	118.42 (18)
O11—Cd1—O7^i	160.88 (9)	C9—C8—O3	119.11 (18)
N3—Cd1—O7^i	84.20 (6)	C8—C9—C13	116.82 (19)
N1—Cd1—O7^i	85.22 (6)	C8—C9—H9	121.6
O11—Cd1—O9^ii	88.34 (10)	C13—C9—H9	121.6
N3—Cd1—O9^ii	162.68 (6)	C8—C10—C11	118.74 (18)
N1—Cd1—O9^ii	98.57 (6)	C8—C10—H10	120.6
O7^i—Cd1—O9^ii	86.39 (6)	C11—C10—H10	120.6
N3—Cd1—O11A	116.38 (10)	O4—C11—C10	116.32 (18)
N1—Cd1—O11A	92.72 (10)	O4—C11—C12	122.37 (19)
O7^i—Cd1—O11A	159.42 (9)	C10—C11—C12	121.31 (18)
O9^ii—Cd1—O11A	73.65 (9)	C13—C12—C11	117.66 (19)
O11—Cd1—O1	73.41 (11)	C13—C12—H12	121.2
N3—Cd1—O1	90.78 (6)	C11—C12—H12	121.2
N1—Cd1—O1	170.10 (7)	C12—C13—C9	123.03 (19)
O7^i—Cd1—O1	87.47 (8)	C12—C13—O5A	118.2 (4)
O9^ii—Cd1—O1	74.28 (7)	C9—C13—O5A	116.6 (6)
O11A—Cd1—O1	91.79 (11)	C12—C13—O5	105.7 (8)
O6^i—Cd2—O12^iii	81.59 (7)	C9—C13—O5	129.9 (4)
O6^i—Cd2—O10A	167.6 (4)	C16—C14—C15	121.8 (2)
O12^iii—Cd2—O10A	92.93 (13)	C16—C14—O5A	107.6 (5)
O6^i—Cd2—O10	169.3 (2)	C15—C14—O5A	130.6 (4)
O12^iii—Cd2—O10	90.00 (13)	C16—C14—O5	129.3 (13)
O6^i—Cd2—O1	98.85 (7)	C15—C14—O5	106.1 (16)
O12^iii—Cd2—O1	143.60 (6)	C14—C15—C18	119.5 (2)
O10A—Cd2—O1	92.2 (3)	C14—C15—H15	120.2
O10—Cd2—O1	83.99 (13)	C18—C15—H15	120.2
O6^i—Cd2—O8^ii	89.53 (6)	C14—C16—C17	119.0 (2)
O12^iii—Cd2—O8^ii	89.04 (6)	C14—C16—H16	120.5
O10—Cd2—O8^ii	97.0 (2)	C17—C16—H16	120.5
O1—Cd2—O8^ii	127.30 (7)	C16—C17—C19	120.5 (2)
O6^i—Cd2—O9^ii	95.85 (6)	C16—C17—H17	119.8
O12^iii—Cd2—O9^ii	143.16 (6)	C19—C17—H17	119.8
O10—Cd2—O9^ii	94.8 (2)	C15—C18—C19	119.9 (2)
O1—Cd2—O9^ii	73.23 (7)	C15—C18—H18	120.1
O8^ii—Cd2—O9^ii	54.14 (6)	C19—C18—H18	120.1
O6^i—Cd2—O2	94.99 (7)	C18—C19—C17	119.36 (19)
O12^iii—Cd2—O2	89.87 (6)	C18—C19—C20	120.93 (18)
O10A—Cd2—O2	96.1 (4)	C17—C19—C20	119.71 (17)
O10—Cd2—O2	78.3 (2)	O7—C20—O6	126.41 (18)
O1—Cd2—O2	53.74 (7)	O7—C20—C19	117.81 (17)
O8^ii—Cd2—O2	175.14 (8)	O6—C20—C19	115.77 (17)
O9^ii—Cd2—O2	126.88 (6)	C22—C21—C23	122.0 (2)
O6^i—Cd2—C27^ii	92.60 (6)	C22—C21—O4	119.1 (2)
O12^iii—Cd2—C27^ii	115.86 (7)	C23—C21—O4	118.9 (3)
O10—Cd2—C27^ii	97.0 (2)	C21—C22—C26	118.8 (2)
O1—Cd2—C27^ii	100.52 (7)	C21—C22—H22	120.6
O8^ii—Cd2—C27^ii	26.84 (7)	C26—C22—H22	120.6
O9^ii—Cd2—C27^ii	27.30 (6)	C21—C23—C24	118.6 (3)
O2—Cd2—C27^ii	154.00 (7)	C21—C23—H23	120.7
C1—O1—Cd2	95.69 (16)	C24—C23—H23	120.7
C1—O1—Cd1	150.11 (17)	C25—C24—C23	120.7 (2)
Cd2—O1—Cd1	98.63 (7)	C25—C24—H24	119.6
C1—O2—Cd2	89.90 (14)	C23—C24—H24	119.6
C7—O3—C8	117.26 (15)	C24—C25—C26	119.5 (2)
C11—O4—C21	116.56 (17)	C24—C25—C27	120.8 (2)
C13—O5A—C14	117.6 (4)	C26—C25—C27	119.8 (2)
C13—O5—C14	114.8 (13)	C25—C26—C22	120.4 (2)
C20—O6—Cd2^vi	125.00 (13)	C25—C26—H26	119.8
C20—O7—Cd1^vi	142.60 (14)	C22—C26—H26	119.8
C27—O8—Cd2^vii	93.03 (14)	O8—C27—O9	121.4 (2)
C27—O9—Cd1^vii	149.96 (16)	O8—C27—C25	120.3 (2)
C27—O9—Cd2^vii	91.40 (15)	O9—C27—C25	118.3 (2)
Cd1^vii—O9—Cd2^vii	96.73 (6)	O8—C27—Cd2^vii	60.13 (12)
Cd2—O10—H10A	136.5	O9—C27—Cd2^vii	61.30 (13)
Cd2—O10—H10B	116.3	C25—C27—Cd2^vii	179.54 (18)
H10A—O10—H10B	107.2	C30—C28—N3	109.42 (17)
C40—O11—Cd1	118.0 (3)	C30—C28—H28	125.3
O12—C40—O11	125.3 (4)	N3—C28—H28	125.3
O12—C40—H40A	117.3	N3—C29—N4	110.79 (16)
O11—C40—H40A	117.3	N3—C29—H29	124.6
Cd2—O10A—H10C	127.2	N4—C29—H29	124.6
Cd2—O10A—H10D	126.3	C28—C30—N4	106.42 (17)
H10C—O10A—H10D	106.3	C28—C30—H30	126.8
C40A—O11A—Cd1	114.5 (3)	N4—C30—H30	126.8
O12—C40A—O11A	126.7 (4)	C32—C31—C33	120.48 (16)
O12—C40A—H40B	116.6	C32—C31—N4	120.01 (16)
O11A—C40A—H40B	116.6	C33—C31—N4	119.48 (16)
C40—O12—Cd2^viii	125.1 (2)	C31—C32—C33^iv	119.66 (16)
C35—N1—C34	106.06 (16)	C31—C32—H32	120.2
C35—N1—Cd1	128.97 (13)	C33^iv—C32—H32	120.2
C34—N1—Cd1	124.93 (13)	C32^iv—C33—C31	119.86 (16)
C35—N2—C36	107.36 (15)	C32^iv—C33—H33	120.1
C35—N2—C37	125.47 (17)	C31—C33—H33	120.0
C36—N2—C37	127.15 (16)	C36—C34—N1	109.58 (17)
C29—N3—C28	106.33 (16)	C36—C34—H34	125.2
C29—N3—Cd1	130.73 (13)	N1—C34—H34	125.2
C28—N3—Cd1	122.72 (12)	N1—C35—N2	111.08 (18)
C29—N4—C30	107.03 (15)	N1—C35—H35	124.5
C29—N4—C31	126.95 (16)	N2—C35—H35	124.5
C30—N4—C31	125.98 (16)	C34—C36—N2	105.92 (16)
O2—C1—O1	120.6 (2)	C34—C36—H36	127.0
O2—C1—C2	121.5 (2)	N2—C36—H36	127.0
O1—C1—C2	117.8 (2)	C39^v—C38—C37	119.7 (2)
C3—C2—C4	118.6 (2)	C39^v—C38—H38	120.1
C3—C2—C1	120.1 (2)	C37—C38—H38	120.1
C4—C2—C1	121.3 (2)	C38^v—C39—C37	119.6 (2)
C2—C3—C6	120.9 (2)	C38^v—C39—H39	120.2
C2—C3—H3	119.5	C37—C39—H39	120.2
C6—C3—H3	119.5	C37—C38A—C39A^v	119.2 (7)
C5—C4—C2	121.5 (2)	C37—C38A—H38A	120.4
C5—C4—H4	119.3	C39A^v—C38A—H38A	120.4
C2—C4—H4	119.3	C37—C39A—C38A^v	120.6 (7)
C4—C5—C7	119.1 (2)	C37—C39A—H39A	119.7
C4—C5—H5	120.4	C38A^v—C39A—H39A	119.7
C7—C5—H5	120.4	C38A—C37—C39A	120.2 (5)
C7—C6—C3	119.34 (19)	C39—C37—C38	120.66 (19)
C7—C6—H6	120.3	C38A—C37—N2	119.4 (4)
C3—C6—H6	120.3	C39A—C37—N2	120.4 (4)
O3—C7—C6	123.40 (17)	C39—C37—N2	119.66 (19)
O3—C7—C5	116.05 (18)	C38—C37—N2	119.68 (17)
Cd1—O11—C40—O12	−10.6 (6)	C17—C19—C20—O7	168.48 (18)
Cd1—O11A—C40A—O12	−3.5 (7)	C18—C19—C20—O6	168.50 (19)
O11A—C40A—O12—Cd2^viii	−172.4 (4)	C17—C19—C20—O6	−10.6 (3)
O11—C40—O12—Cd2^viii	173.6 (3)	C11—O4—C21—C22	−89.2 (3)
Cd2—O2—C1—O1	2.2 (3)	C11—O4—C21—C23	91.9 (3)
Cd2—O2—C1—C2	−176.13 (19)	C23—C21—C22—C26	−0.8 (4)
Cd2—O1—C1—O2	−2.4 (3)	O4—C21—C22—C26	−179.6 (2)
Cd1—O1—C1—O2	116.1 (4)	C22—C21—C23—C24	0.3 (4)
Cd2—O1—C1—C2	176.06 (17)	O4—C21—C23—C24	179.2 (2)
Cd1—O1—C1—C2	−65.5 (5)	C21—C23—C24—C25	0.2 (4)
O2—C1—C2—C3	−3.9 (3)	C23—C24—C25—C26	−0.1 (4)
O1—C1—C2—C3	177.7 (2)	C23—C24—C25—C27	179.3 (2)
O2—C1—C2—C4	175.4 (2)	C24—C25—C26—C22	−0.4 (4)
O1—C1—C2—C4	−3.0 (3)	C27—C25—C26—C22	−179.7 (2)
C4—C2—C3—C6	0.9 (3)	C21—C22—C26—C25	0.8 (4)
C1—C2—C3—C6	−179.7 (2)	Cd2^vii—O8—C27—O9	1.6 (2)
C3—C2—C4—C5	−0.9 (3)	Cd2^vii—O8—C27—C25	179.88 (18)
C1—C2—C4—C5	179.7 (2)	Cd1^vii—O9—C27—O8	−107.6 (4)
C2—C4—C5—C7	0.4 (4)	Cd2^vii—O9—C27—O8	−1.6 (2)
C2—C3—C6—C7	−0.4 (3)	Cd1^vii—O9—C27—C25	74.1 (4)
C8—O3—C7—C6	−3.3 (3)	Cd2^vii—O9—C27—C25	−179.90 (18)
C8—O3—C7—C5	177.16 (18)	Cd1^vii—O9—C27—Cd2^vii	−106.0 (3)
C3—C6—C7—O3	−179.59 (19)	C24—C25—C27—O8	−174.8 (2)
C3—C6—C7—C5	−0.1 (3)	C26—C25—C27—O8	4.6 (3)
C4—C5—C7—O3	179.7 (2)	C24—C25—C27—O9	3.6 (3)
C4—C5—C7—C6	0.1 (3)	C26—C25—C27—O9	−177.0 (2)
C7—O3—C8—C10	−88.1 (2)	C29—N3—C28—C30	−0.1 (2)
C7—O3—C8—C9	94.1 (2)	Cd1—N3—C28—C30	−175.24 (14)
C10—C8—C9—C13	1.4 (4)	C28—N3—C29—N4	0.2 (2)
O3—C8—C9—C13	179.1 (2)	Cd1—N3—C29—N4	174.80 (12)
C9—C8—C10—C11	−0.7 (3)	C30—N4—C29—N3	−0.2 (2)
O3—C8—C10—C11	−178.40 (18)	C31—N4—C29—N3	−178.03 (17)
C21—O4—C11—C10	−179.8 (2)	N3—C28—C30—N4	−0.1 (2)
C21—O4—C11—C12	0.0 (3)	C29—N4—C30—C28	0.2 (2)
C8—C10—C11—O4	−180.0 (2)	C31—N4—C30—C28	178.02 (18)
C8—C10—C11—C12	0.3 (3)	C29—N4—C31—C32	32.7 (3)
O4—C11—C12—C13	179.7 (2)	C30—N4—C31—C32	−144.8 (2)
C10—C11—C12—C13	−0.5 (3)	C29—N4—C31—C33	−148.97 (19)
C11—C12—C13—C9	1.3 (4)	C30—N4—C31—C33	33.6 (3)
C11—C12—C13—O5A	−161.3 (7)	C33—C31—C32—C33^iv	0.0 (3)
C11—C12—C13—O5	169.1 (17)	N4—C31—C32—C33^iv	178.35 (18)
C8—C9—C13—C12	−1.7 (4)	C32—C31—C33—C32^iv	0.0 (3)
C8—C9—C13—O5A	161.2 (6)	N4—C31—C33—C32^iv	−178.36 (18)
C8—C9—C13—O5	−166 (2)	C35—N1—C34—C36	0.3 (2)
C14—O5A—C13—C12	−138.2 (8)	Cd1—N1—C34—C36	178.17 (12)
C14—O5A—C13—C9	58.0 (14)	C34—N1—C35—N2	−0.8 (2)
C14—O5—C13—C12	−178 (2)	Cd1—N1—C35—N2	−178.54 (12)
C14—O5—C13—C9	−11 (4)	C36—N2—C35—N1	1.0 (2)
C13—O5A—C14—C16	−150.5 (10)	C37—N2—C35—N1	179.48 (17)
C13—O5A—C14—C15	27.6 (17)	N1—C34—C36—N2	0.3 (2)
C13—O5—C14—C16	−111.2 (17)	C35—N2—C36—C34	−0.7 (2)
C13—O5—C14—C15	88 (3)	C37—N2—C36—C34	−179.21 (17)
C16—C14—C15—C18	0.2 (4)	C39A^v—C38A—C37—C39A	−2.1 (14)
O5A—C14—C15—C18	−177.7 (8)	C39A^v—C38A—C37—N2	178.9 (7)
O5—C14—C15—C18	162.9 (7)	C38A^v—C39A—C37—C38A	2.1 (15)
C15—C14—C16—C17	−0.3 (4)	C38A^v—C39A—C37—N2	−178.9 (7)
O5A—C14—C16—C17	178.1 (6)	C38^v—C39—C37—C38	−0.2 (4)
O5—C14—C16—C17	−158.6 (15)	C38^v—C39—C37—N2	179.8 (2)
C14—C16—C17—C19	0.0 (3)	C39^v—C38—C37—C39	0.2 (4)
C14—C15—C18—C19	0.1 (4)	C39^v—C38—C37—N2	−179.8 (2)
C15—C18—C19—C17	−0.4 (3)	C35—N2—C37—C38A	−14.1 (6)
C15—C18—C19—C20	−179.5 (2)	C36—N2—C37—C38A	164.1 (5)
C16—C17—C19—C18	0.3 (3)	C35—N2—C37—C39A	166.9 (6)
C16—C17—C19—C20	179.46 (18)	C36—N2—C37—C39A	−14.9 (6)
Cd1^vi—O7—C20—O6	−4.4 (3)	C35—N2—C37—C39	−144.2 (2)
Cd1^vi—O7—C20—C19	176.63 (14)	C36—N2—C37—C39	34.0 (3)
Cd2^vi—O6—C20—O7	4.7 (3)	C35—N2—C37—C38	35.8 (3)
Cd2^vi—O6—C20—C19	−176.28 (12)	C36—N2—C37—C38	−146.0 (2)
C18—C19—C20—O7	−12.4 (3)

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