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Two three-dimensional (3D) CdII 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 CdII atom of the trinuclear unit is located on a crystallographic inversion centre and adopts an octa­hedral geometry. The metal atoms are bridged by four synsyn carboxyl­ate groups and two μ2-water mol­ecules to form trinuclear [Cd3(COO)42-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 CdII 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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229619004960/yf3170sup1.cif
Contains datablocks I, II

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229619004960/yf3170Isup2.hkl
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229619004960/yf3170IIsup3.hkl
Contains datablock II

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2053229619004960/yf3170sup4.pdf
Additional packing plots and spectra

CCDC references: 1909455; 1909454

Computing details top

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) top
Crystal data top
[Cd3(C27H15O9)2(H2O)4]·2H2OZ = 1
Mr = 1412.07F(000) = 702
Triclinic, P1Dx = 1.893 Mg m3
a = 7.9134 (18) ÅMo Kα radiation, λ = 0.71073 Å
b = 9.060 (2) ÅCell parameters from 9830 reflections
c = 18.630 (4) Åθ = 3.0–40.3°
α = 95.21 (3)°µ = 1.37 mm1
β = 100.79 (3)°T = 297 K
γ = 107.14 (3)°Rodlike, colorless
V = 1238.6 (5) Å30.15 × 0.10 × 0.10 mm
Data collection top
Bruker APEXII CCD
diffractometer
3980 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.036
φ and ω scansθmax = 25.1°, θmin = 3.0°
Absorption correction: multi-scan
(SADABS; Bruker, 2010)
h = 98
Tmin = 0.823, Tmax = 0.880k = 1010
18552 measured reflectionsl = 2222
4365 independent reflections
Refinement top
Refinement on F29 restraints
Least-squares matrix: fullHydrogen site location: mixed
R[F2 > 2σ(F2)] = 0.023H atoms treated by a mixture of independent and constrained refinement
wR(F2) = 0.065 w = 1/[σ2(Fo2) + (0.0413P)2 + 0.6839P]
where P = (Fo2 + 2Fc2)/3
S = 1.01(Δ/σ)max = 0.020
4365 reflectionsΔρmax = 0.43 e Å3
391 parametersΔρmin = 0.81 e Å3
Special details top

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 (Å2) top
xyzUiso*/Ueq
Cd10.50000.50000.50000.02267 (8)
Cd20.76580 (2)0.90979 (2)0.50745 (2)0.02166 (7)
O10.1135 (2)0.6026 (2)0.06799 (9)0.0305 (4)
O20.5748 (3)0.7076 (2)0.06976 (10)0.0336 (4)
O30.1602 (3)1.0070 (2)0.07876 (9)0.0316 (4)
O40.3554 (3)0.5695 (3)0.40521 (11)0.0467 (6)
O50.5460 (3)0.8033 (2)0.40315 (10)0.0415 (5)
O60.4399 (3)0.6793 (2)0.41888 (10)0.0347 (5)
O70.6937 (3)0.8807 (2)0.38341 (10)0.0371 (5)
O80.0557 (2)1.05017 (19)0.42199 (9)0.0217 (4)
O90.0895 (3)1.2948 (2)0.37537 (10)0.0370 (5)
O100.1995 (2)0.3387 (2)0.49815 (10)0.0262 (4)
H10A0.160 (4)0.331 (4)0.5360 (10)0.059 (12)*
H10B0.122 (3)0.356 (3)0.4673 (11)0.032 (9)*
O110.7328 (4)1.1484 (3)0.50614 (16)0.0604 (7)
H11A0.721 (11)1.201 (10)0.542 (2)0.26 (5)*
H11B0.658 (5)1.153 (6)0.4704 (17)0.092 (17)*
O120.0599 (3)0.6080 (3)0.60207 (14)0.0462 (5)
H12A0.163 (3)0.625 (5)0.596 (3)0.088 (16)*
H12B0.025 (6)0.518 (3)0.610 (3)0.11 (2)*
C10.2049 (3)0.6931 (3)0.02160 (13)0.0255 (6)
C20.3507 (4)0.6590 (3)0.00159 (13)0.0287 (6)
H20.39310.58210.02080.034*
C30.4305 (3)0.7441 (3)0.04810 (13)0.0260 (5)
C40.3716 (3)0.8609 (3)0.07542 (13)0.0260 (6)
H40.43070.92010.10700.031*
C50.2237 (4)0.8888 (3)0.05521 (13)0.0246 (5)
C60.1370 (3)0.8047 (3)0.00621 (13)0.0257 (5)
H60.03680.82340.00720.031*
C70.1969 (3)0.6274 (3)0.14181 (12)0.0207 (5)
C80.3381 (4)0.7601 (3)0.17611 (14)0.0286 (6)
H80.38690.83630.14880.034*
C90.4063 (3)0.7787 (3)0.25129 (14)0.0263 (6)
H90.49960.86910.27470.032*
C100.3377 (3)0.6645 (3)0.29248 (13)0.0220 (5)
C110.1962 (3)0.5312 (3)0.25686 (14)0.0247 (5)
H110.14880.45400.28400.030*
C120.1251 (3)0.5118 (3)0.18180 (13)0.0243 (5)
H120.03020.42240.15830.029*
C130.4198 (3)0.6810 (3)0.37259 (13)0.0256 (5)
C140.5784 (3)0.7222 (3)0.14376 (13)0.0257 (5)
C150.7003 (3)0.8504 (3)0.16030 (14)0.0290 (6)
H150.78400.92520.12270.035*
C160.6966 (3)0.8665 (3)0.23395 (13)0.0253 (5)
H160.77780.95330.24570.030*
C170.5729 (3)0.7543 (3)0.29012 (13)0.0221 (5)
C180.4546 (4)0.6238 (3)0.27160 (15)0.0301 (6)
H180.37280.54680.30890.036*
C190.4575 (4)0.6074 (3)0.19877 (15)0.0339 (6)
H190.37850.51970.18670.041*
C200.5704 (3)0.7730 (3)0.36924 (13)0.0240 (5)
C210.1515 (3)1.0377 (3)0.15046 (13)0.0237 (5)
C220.1429 (4)0.9299 (3)0.21018 (14)0.0258 (5)
H220.15240.83220.20290.031*
C230.1200 (3)0.9693 (3)0.28066 (13)0.0236 (5)
H230.11460.89770.32080.028*
C240.1051 (3)1.1144 (3)0.29198 (12)0.0192 (5)
C250.1122 (3)1.2203 (3)0.23162 (13)0.0241 (5)
H250.10031.31730.23890.029*
C260.1369 (4)1.1831 (3)0.16106 (13)0.0256 (5)
H260.14361.25510.12090.031*
C270.0816 (3)1.1576 (3)0.36775 (13)0.0213 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.03014 (15)0.02275 (14)0.01242 (13)0.00488 (11)0.00342 (10)0.00394 (10)
Cd20.02351 (11)0.02318 (11)0.01531 (11)0.00211 (8)0.00593 (7)0.00274 (7)
O10.0311 (10)0.0382 (10)0.0126 (8)0.0037 (8)0.0036 (7)0.0087 (7)
O20.0361 (10)0.0560 (12)0.0203 (9)0.0251 (9)0.0126 (8)0.0160 (8)
O30.0492 (12)0.0401 (11)0.0173 (9)0.0254 (9)0.0140 (8)0.0122 (8)
O40.0495 (13)0.0576 (14)0.0227 (10)0.0037 (11)0.0030 (9)0.0224 (10)
O50.0388 (11)0.0505 (13)0.0219 (10)0.0023 (10)0.0053 (8)0.0047 (9)
O60.0363 (11)0.0426 (11)0.0185 (9)0.0083 (9)0.0011 (8)0.0040 (8)
O70.0397 (11)0.0463 (12)0.0201 (9)0.0027 (9)0.0123 (8)0.0055 (8)
O80.0228 (8)0.0259 (9)0.0134 (8)0.0032 (7)0.0049 (7)0.0020 (7)
O90.0687 (14)0.0263 (10)0.0214 (10)0.0194 (9)0.0137 (9)0.0088 (8)
O100.0283 (10)0.0299 (10)0.0212 (9)0.0087 (8)0.0063 (8)0.0084 (8)
O110.083 (2)0.0570 (15)0.0499 (15)0.0500 (15)0.0046 (14)0.0022 (13)
O120.0373 (13)0.0459 (14)0.0585 (15)0.0147 (10)0.0109 (11)0.0188 (11)
C10.0283 (13)0.0332 (14)0.0092 (11)0.0008 (10)0.0037 (10)0.0058 (10)
C20.0361 (14)0.0354 (15)0.0157 (12)0.0117 (12)0.0057 (11)0.0095 (10)
C30.0260 (13)0.0372 (14)0.0156 (12)0.0098 (11)0.0060 (10)0.0068 (10)
C40.0313 (14)0.0321 (14)0.0159 (12)0.0070 (11)0.0098 (10)0.0116 (10)
C50.0325 (14)0.0292 (13)0.0130 (11)0.0113 (11)0.0034 (10)0.0058 (10)
C60.0275 (13)0.0355 (14)0.0134 (11)0.0076 (11)0.0069 (10)0.0045 (10)
C70.0250 (12)0.0267 (12)0.0123 (11)0.0092 (10)0.0064 (9)0.0055 (9)
C80.0323 (14)0.0277 (13)0.0213 (13)0.0004 (11)0.0073 (11)0.0118 (10)
C90.0263 (13)0.0251 (13)0.0215 (13)0.0009 (10)0.0017 (10)0.0063 (10)
C100.0225 (12)0.0297 (13)0.0170 (12)0.0117 (10)0.0047 (10)0.0078 (10)
C110.0297 (13)0.0252 (13)0.0203 (12)0.0065 (10)0.0086 (10)0.0111 (10)
C120.0271 (13)0.0229 (13)0.0182 (12)0.0007 (10)0.0050 (10)0.0048 (10)
C130.0244 (13)0.0371 (14)0.0173 (12)0.0129 (11)0.0037 (10)0.0060 (11)
C140.0282 (13)0.0379 (14)0.0171 (12)0.0156 (11)0.0091 (10)0.0097 (10)
C150.0269 (13)0.0367 (15)0.0182 (12)0.0041 (11)0.0047 (10)0.0008 (11)
C160.0243 (12)0.0287 (13)0.0211 (12)0.0039 (10)0.0082 (10)0.0041 (10)
C170.0235 (12)0.0277 (13)0.0177 (12)0.0107 (10)0.0072 (10)0.0034 (10)
C180.0302 (14)0.0278 (14)0.0256 (13)0.0018 (11)0.0041 (11)0.0002 (11)
C190.0351 (15)0.0338 (15)0.0312 (15)0.0035 (12)0.0135 (12)0.0100 (12)
C200.0279 (13)0.0307 (13)0.0183 (12)0.0142 (11)0.0093 (10)0.0041 (10)
C210.0266 (13)0.0315 (14)0.0151 (11)0.0096 (10)0.0072 (10)0.0078 (10)
C220.0352 (14)0.0226 (13)0.0222 (13)0.0111 (11)0.0081 (11)0.0067 (10)
C230.0293 (13)0.0249 (13)0.0170 (12)0.0097 (10)0.0056 (10)0.0005 (10)
C240.0191 (11)0.0229 (12)0.0157 (11)0.0052 (9)0.0055 (9)0.0052 (9)
C250.0307 (13)0.0214 (12)0.0208 (13)0.0078 (10)0.0077 (10)0.0044 (10)
C260.0344 (14)0.0269 (13)0.0163 (12)0.0110 (11)0.0069 (10)0.0007 (10)
C270.0198 (11)0.0237 (13)0.0187 (12)0.0046 (9)0.0051 (9)0.0022 (10)
Geometric parameters (Å, º) top
Cd1—O42.167 (2)C3—C41.377 (4)
Cd1—O4i2.167 (2)C4—C51.377 (4)
Cd1—O6ii2.330 (2)C4—H40.9300
Cd1—O6iii2.330 (2)C5—C61.392 (3)
Cd1—O102.3883 (19)C6—H60.9300
Cd1—O10i2.3883 (19)C7—C81.380 (3)
Cd2—O7ii2.2298 (18)C7—C121.387 (3)
Cd2—O112.254 (3)C8—C91.379 (3)
Cd2—O52.267 (2)C8—H80.9300
Cd2—O8iv2.3037 (17)C9—C101.387 (3)
Cd2—O8v2.3358 (19)C9—H90.9300
Cd2—O10i2.343 (2)C10—C111.390 (3)
O1—C71.376 (3)C10—C131.487 (3)
O1—C11.398 (3)C11—C121.380 (3)
O2—C31.395 (3)C11—H110.9300
O2—C141.402 (3)C12—H120.9300
O3—C211.382 (3)C14—C151.375 (4)
O3—C51.383 (3)C14—C191.378 (4)
O4—C131.255 (3)C15—C161.389 (3)
O5—C131.252 (3)C15—H150.9300
O6—C201.275 (3)C16—C171.387 (3)
O6—Cd1vi2.330 (2)C16—H160.9300
O7—C201.248 (3)C17—C181.392 (3)
O7—Cd2vi2.2298 (18)C17—C201.496 (3)
O8—C271.279 (3)C18—C191.375 (4)
O8—Cd2iv2.3037 (16)C18—H180.9300
O8—Cd2vii2.3358 (19)C19—H190.9300
O9—C271.249 (3)C21—C261.384 (4)
O10—Cd2i2.343 (2)C21—C221.390 (4)
O10—H10A0.822 (10)C22—C231.385 (3)
O10—H10B0.820 (10)C22—H220.9300
O11—H11A0.822 (10)C23—C241.386 (4)
O11—H11B0.816 (10)C23—H230.9300
O12—H12A0.821 (10)C24—C251.392 (3)
O12—H12B0.816 (10)C24—C271.492 (3)
C1—C61.376 (4)C25—C261.380 (3)
C1—C21.384 (4)C25—H250.9300
C2—C31.383 (3)C26—H260.9300
C2—H20.9300
O4—Cd1—O4i180.0C1—C6—H6121.2
O4—Cd1—O6ii91.42 (9)C5—C6—H6121.2
O4i—Cd1—O6ii88.57 (9)O1—C7—C8123.5 (2)
O4—Cd1—O6iii88.57 (9)O1—C7—C12115.6 (2)
O4i—Cd1—O6iii91.43 (9)C8—C7—C12120.8 (2)
O6ii—Cd1—O6iii180.0C9—C8—C7119.4 (2)
O4—Cd1—O1081.28 (8)C9—C8—H8120.3
O4i—Cd1—O1098.72 (8)C7—C8—H8120.3
O6ii—Cd1—O1084.70 (7)C8—C9—C10121.0 (2)
O6iii—Cd1—O1095.30 (7)C8—C9—H9119.5
O4—Cd1—O10i98.72 (8)C10—C9—H9119.5
O4i—Cd1—O10i81.28 (8)C9—C10—C11118.8 (2)
O6ii—Cd1—O10i95.30 (7)C9—C10—C13120.5 (2)
O6iii—Cd1—O10i84.70 (7)C11—C10—C13120.6 (2)
O10—Cd1—O10i180.0C12—C11—C10120.9 (2)
O7ii—Cd2—O1194.91 (10)C12—C11—H11119.6
O7ii—Cd2—O5118.55 (8)C10—C11—H11119.6
O11—Cd2—O593.08 (10)C11—C12—C7119.1 (2)
O7ii—Cd2—O8iv158.54 (7)C11—C12—H12120.4
O11—Cd2—O8iv91.94 (10)C7—C12—H12120.4
O5—Cd2—O8iv81.25 (7)O5—C13—O4124.3 (2)
O7ii—Cd2—O8v84.66 (7)O5—C13—C10119.0 (2)
O11—Cd2—O8v83.74 (9)O4—C13—C10116.7 (2)
O5—Cd2—O8v156.78 (7)C15—C14—C19121.2 (2)
O8iv—Cd2—O8v75.90 (7)C15—C14—O2119.8 (2)
O7ii—Cd2—O10i88.19 (8)C19—C14—O2119.0 (2)
O11—Cd2—O10i176.82 (9)C14—C15—C16119.1 (2)
O5—Cd2—O10i84.80 (8)C14—C15—H15120.5
O8iv—Cd2—O10i85.40 (6)C16—C15—H15120.5
O8v—Cd2—O10i97.28 (7)C17—C16—C15120.6 (2)
C7—O1—C1117.83 (19)C17—C16—H16119.7
C3—O2—C14113.00 (19)C15—C16—H16119.7
C21—O3—C5121.21 (19)C16—C17—C18119.0 (2)
C13—O4—Cd1126.24 (18)C16—C17—C20120.1 (2)
C13—O5—Cd2142.97 (19)C18—C17—C20121.0 (2)
C20—O6—Cd1vi119.17 (16)C19—C18—C17120.7 (2)
C20—O7—Cd2vi127.59 (16)C19—C18—H18119.7
C27—O8—Cd2iv120.42 (14)C17—C18—H18119.7
C27—O8—Cd2vii122.02 (15)C18—C19—C14119.4 (2)
Cd2iv—O8—Cd2vii104.10 (6)C18—C19—H19120.3
Cd2i—O10—Cd1101.50 (7)C14—C19—H19120.3
Cd2i—O10—H10A93 (2)O7—C20—O6123.2 (2)
Cd1—O10—H10A122 (2)O7—C20—C17118.6 (2)
Cd2i—O10—H10B121 (2)O6—C20—C17118.1 (2)
Cd1—O10—H10B113 (2)O3—C21—C26115.0 (2)
H10A—O10—H10B106.4 (16)O3—C21—C22124.3 (2)
Cd2—O11—H11A124 (6)C26—C21—C22120.5 (2)
Cd2—O11—H11B114 (4)C23—C22—C21119.4 (2)
H11A—O11—H11B107.0 (18)C23—C22—H22120.3
H12A—O12—H12B107.1 (17)C21—C22—H22120.3
C6—C1—C2123.1 (2)C24—C23—C22120.6 (2)
C6—C1—O1118.0 (2)C24—C23—H23119.7
C2—C1—O1118.8 (2)C22—C23—H23119.7
C3—C2—C1117.2 (3)C23—C24—C25119.2 (2)
C3—C2—H2121.4C23—C24—C27120.8 (2)
C1—C2—H2121.4C25—C24—C27120.0 (2)
C4—C3—C2121.9 (2)C26—C25—C24120.7 (2)
C4—C3—O2120.7 (2)C26—C25—H25119.6
C2—C3—O2117.4 (2)C24—C25—H25119.6
C3—C4—C5118.9 (2)C25—C26—C21119.6 (2)
C3—C4—H4120.5C25—C26—H26120.2
C5—C4—H4120.5C21—C26—H26120.2
C4—C5—O3122.1 (2)O9—C27—O8123.3 (2)
C4—C5—C6121.4 (2)O9—C27—C24119.3 (2)
O3—C5—C6116.4 (2)O8—C27—C24117.3 (2)
C1—C6—C5117.5 (2)
C7—O1—C1—C6109.8 (3)C3—O2—C14—C1976.4 (3)
C7—O1—C1—C274.8 (3)C19—C14—C15—C162.2 (4)
C6—C1—C2—C30.8 (4)O2—C14—C15—C16177.1 (2)
O1—C1—C2—C3175.9 (2)C14—C15—C16—C170.6 (4)
C1—C2—C3—C41.6 (4)C15—C16—C17—C181.2 (4)
C1—C2—C3—O2178.5 (2)C15—C16—C17—C20180.0 (2)
C14—O2—C3—C435.5 (3)C16—C17—C18—C191.3 (4)
C14—O2—C3—C2144.6 (2)C20—C17—C18—C19179.9 (3)
C2—C3—C4—C53.0 (4)C17—C18—C19—C140.3 (4)
O2—C3—C4—C5177.2 (2)C15—C14—C19—C182.1 (4)
C3—C4—C5—O3178.1 (2)O2—C14—C19—C18177.2 (2)
C3—C4—C5—C62.0 (4)Cd2vi—O7—C20—O616.0 (4)
C21—O3—C5—C440.8 (3)Cd2vi—O7—C20—C17165.33 (17)
C21—O3—C5—C6142.9 (2)Cd1vi—O6—C20—O768.5 (3)
C2—C1—C6—C51.7 (4)Cd1vi—O6—C20—C17112.8 (2)
O1—C1—C6—C5176.9 (2)C16—C17—C20—O78.0 (4)
C4—C5—C6—C10.3 (4)C18—C17—C20—O7170.7 (3)
O3—C5—C6—C1176.0 (2)C16—C17—C20—O6170.7 (2)
C1—O1—C7—C817.9 (4)C18—C17—C20—O610.5 (4)
C1—O1—C7—C12164.7 (2)C5—O3—C21—C26162.1 (2)
O1—C7—C8—C9176.3 (2)C5—O3—C21—C2223.0 (4)
C12—C7—C8—C91.1 (4)O3—C21—C22—C23174.9 (2)
C7—C8—C9—C101.4 (4)C26—C21—C22—C230.2 (4)
C8—C9—C10—C111.0 (4)C21—C22—C23—C240.2 (4)
C8—C9—C10—C13176.1 (2)C22—C23—C24—C250.4 (4)
C9—C10—C11—C120.2 (4)C22—C23—C24—C27179.6 (2)
C13—C10—C11—C12176.9 (2)C23—C24—C25—C261.0 (4)
C10—C11—C12—C70.1 (4)C27—C24—C25—C26178.9 (2)
O1—C7—C12—C11177.3 (2)C24—C25—C26—C211.1 (4)
C8—C7—C12—C110.3 (4)O3—C21—C26—C25174.7 (2)
Cd2—O5—C13—O413.4 (5)C22—C21—C26—C250.5 (4)
Cd2—O5—C13—C10167.0 (2)Cd2iv—O8—C27—O951.8 (3)
Cd1—O4—C13—O529.6 (4)Cd2vii—O8—C27—O982.7 (3)
Cd1—O4—C13—C10150.80 (19)Cd2iv—O8—C27—C24127.60 (18)
C9—C10—C13—O53.5 (4)Cd2vii—O8—C27—C2497.9 (2)
C11—C10—C13—O5179.3 (2)C23—C24—C27—O9171.8 (2)
C9—C10—C13—O4176.9 (3)C25—C24—C27—O98.2 (3)
C11—C10—C13—O40.3 (4)C23—C24—C27—O87.6 (3)
C3—O2—C14—C15103.0 (3)C25—C24—C27—O8172.4 (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, z1; (vii) x1, y, z1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O12—H12B···O9viii0.82 (1)2.25 (3)2.976 (3)148 (4)
O12—H12A···O6ii0.82 (1)2.17 (1)2.992 (3)178 (4)
O11—H11B···O6iv0.82 (1)2.12 (3)2.799 (3)140 (5)
O10—H10B···O12ix0.82 (1)1.87 (1)2.692 (3)178 (3)
O10—H10A···O9viii0.82 (1)1.87 (1)2.684 (3)172 (3)
Symmetry codes: (ii) x, y, z+1; (iv) x+1, y+2, z; (viii) x, y1, 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) top
Crystal data top
[Cd2(C27H15O9)(C12H10N4)(CHO2)(H2O)]·2H2OF(000) = 4064
Mr = 1017.49Dx = 1.714 Mg m3
Monoclinic, C2/cSynchrotron radiation, λ = 0.710 Å
a = 25.853 (5) ÅCell parameters from 12453 reflections
b = 18.594 (4) Åθ = 1.6–30.2°
c = 17.168 (3) ŵ = 1.14 mm1
β = 107.14 (3)°T = 100 K
V = 7886 (3) Å3Rod, colorless
Z = 80.20 × 0.15 × 0.10 mm
Data collection top
Mar555
diffractometer
10410 reflections with I > 2σ(I)
φ and ω scansRint = 0.018
Absorption correction: multi-scan
(SADABS; Bruker, 2010)
θmax = 31.3°, θmin = 1.7°
Tmin = 0.798, Tmax = 0.903h = 2037
22765 measured reflectionsk = 2127
12696 independent reflectionsl = 2423
Refinement top
Refinement on F2Hydrogen site location: mixed
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.039 w = 1/[σ2(Fo2) + (0.0724P)2 + 4.0749P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.121(Δ/σ)max = 0.002
S = 1.11Δρmax = 1.30 e Å3
12696 reflectionsΔρmin = 1.49 e Å3
582 parametersExtinction correction: SHELXL2018 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
2 restraintsExtinction coefficient: 0.00144 (8)
Special details top

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 (Å2) top
xyzUiso*/UeqOcc. (<1)
Cd10.14986 (2)0.00197 (2)0.18270 (2)0.02183 (6)
Cd20.10434 (2)0.00253 (2)0.03435 (2)0.02405 (6)
O10.09676 (9)0.07064 (10)0.07637 (11)0.0609 (6)
O20.08892 (9)0.13373 (10)0.03343 (13)0.0555 (5)
O30.04470 (7)0.37145 (8)0.20920 (9)0.0345 (3)
O40.12894 (7)0.58596 (9)0.16510 (13)0.0549 (5)
O5A0.0599 (2)0.5499 (8)0.0357 (5)0.038 (2)0.55 (4)
O50.0587 (3)0.5788 (15)0.065 (2)0.067 (7)0.45 (4)
O60.30714 (6)0.51129 (9)0.01274 (9)0.0313 (3)
O70.28159 (6)0.50929 (8)0.12384 (9)0.0299 (3)
O80.11134 (8)0.87436 (9)0.04156 (12)0.0485 (4)
O90.10932 (7)0.91892 (9)0.07571 (11)0.0415 (4)
O100.01000 (19)0.0088 (5)0.0766 (3)0.0314 (13)0.51 (2)
H10A0.0148080.0088560.0621850.047*0.51 (2)
H10B0.0036710.0356040.1150130.047*0.51 (2)
O110.06937 (12)0.0100 (2)0.20462 (19)0.0353 (8)0.536 (5)
C400.06772 (16)0.0080 (2)0.2763 (2)0.0273 (8)0.536 (5)
H40A0.0346590.0213770.2859210.033*0.536 (5)
O10A0.01482 (18)0.0295 (10)0.0699 (3)0.053 (3)0.49 (2)
H10C0.0068340.0293680.1158540.080*0.49 (2)
H10D0.0026020.0398510.0384690.080*0.49 (2)
O11A0.07253 (12)0.0483 (2)0.21047 (18)0.0343 (10)0.464 (5)
C40A0.07083 (15)0.0375 (3)0.2810 (2)0.0270 (10)0.464 (5)
H40B0.0391340.0530880.2933150.032*0.464 (5)
O120.10484 (7)0.00952 (9)0.33484 (10)0.0340 (3)
N10.20586 (6)0.08168 (9)0.26823 (10)0.0267 (3)
N20.24120 (6)0.15923 (8)0.36617 (9)0.0251 (3)
N30.18782 (7)0.09755 (9)0.25454 (9)0.0259 (3)
N40.22143 (6)0.17823 (8)0.34992 (9)0.0247 (3)
C10.08852 (9)0.12987 (12)0.03881 (16)0.0408 (5)
C20.07688 (8)0.19432 (11)0.08324 (14)0.0355 (4)
C30.06949 (8)0.26110 (11)0.04575 (14)0.0331 (4)
H30.0716810.2656130.0083040.040*
C40.07274 (10)0.18874 (12)0.16181 (14)0.0408 (5)
H40.0772360.1430750.1877660.049*
C50.06223 (9)0.24797 (12)0.20304 (14)0.0372 (4)
H50.0597240.2432880.2569110.045*
C60.05889 (9)0.32162 (11)0.08617 (13)0.0316 (4)
H60.0541240.3672500.0601330.038*
C70.05536 (8)0.31469 (10)0.16469 (12)0.0290 (4)
C80.04008 (8)0.43930 (10)0.17379 (11)0.0272 (3)
C90.01055 (9)0.46453 (14)0.13105 (14)0.0403 (5)
H90.0421980.4363660.1246040.048*
C100.08614 (8)0.47977 (12)0.18519 (13)0.0303 (4)
H100.1204230.4612330.2153870.036*
C110.08168 (8)0.54791 (11)0.15192 (12)0.0296 (4)
C120.03203 (8)0.57574 (11)0.10808 (12)0.0302 (4)
H120.0290180.6228020.0856280.036*
C130.01300 (8)0.53275 (16)0.09808 (15)0.0434 (6)
C140.11037 (9)0.54496 (16)0.05336 (19)0.0567 (8)
C150.12241 (9)0.55213 (18)0.12582 (17)0.0600 (9)
H150.0947440.5638030.1743830.072*
C160.14920 (9)0.52841 (13)0.01771 (17)0.0438 (6)
H160.1400950.5238790.0672000.053*
C170.20189 (8)0.51840 (11)0.01642 (14)0.0303 (4)
H170.2292320.5068870.0654070.036*
C180.17510 (9)0.54224 (13)0.12749 (14)0.0397 (5)
H180.1837810.5472010.1772740.048*
C190.21524 (7)0.52507 (10)0.05634 (11)0.0249 (3)
C200.27255 (7)0.51468 (10)0.05639 (11)0.0221 (3)
C210.12462 (10)0.65526 (12)0.13170 (17)0.0459 (6)
C220.12780 (10)0.66387 (12)0.05423 (18)0.0453 (5)
H220.1326550.6234980.0232040.054*
C230.11819 (13)0.71291 (15)0.17875 (17)0.0570 (7)
H230.1162420.7057780.2326040.068*
C240.11464 (13)0.78159 (14)0.14559 (17)0.0520 (7)
H240.1103120.8218380.1771850.062*
C250.11734 (10)0.79195 (12)0.06738 (15)0.0383 (5)
C260.12377 (10)0.73305 (12)0.02148 (16)0.0411 (5)
H260.1254480.7398680.0325650.049*
C270.11283 (9)0.86599 (12)0.03115 (16)0.0375 (5)
C280.21728 (9)0.14700 (11)0.22535 (12)0.0318 (4)
H280.2221360.1461680.1726180.038*
C290.19114 (7)0.11768 (10)0.32945 (11)0.0246 (3)
H290.1745840.0931380.3643910.030*
C300.23821 (9)0.19690 (11)0.28349 (12)0.0315 (4)
H300.2601170.2368880.2793510.038*
C310.23523 (7)0.21446 (10)0.42609 (11)0.0247 (3)
C320.24280 (8)0.17576 (10)0.49744 (11)0.0269 (3)
H320.2380680.1250640.4955460.032*
C330.24241 (8)0.28874 (10)0.42842 (11)0.0273 (4)
H330.2372570.3149400.3792120.033*
C340.25781 (7)0.09803 (10)0.26756 (11)0.0268 (3)
H340.2752060.0788300.2305270.032*
C350.19749 (8)0.11895 (11)0.32859 (12)0.0284 (4)
H350.1649950.1176910.3437170.034*
C360.28023 (8)0.14578 (10)0.32794 (11)0.0273 (4)
H360.3155690.1658000.3411270.033*
C380.20060 (10)0.24327 (14)0.44010 (16)0.0327 (7)0.786 (5)
H380.1669560.2384980.3988790.039*0.786 (5)
C390.29508 (10)0.21215 (14)0.49386 (16)0.0311 (6)0.786 (5)
H390.3257510.1862740.4893550.037*0.786 (5)
C38A0.2089 (4)0.1996 (5)0.4772 (5)0.029 (2)0.214 (5)
H38A0.1809010.1645540.4624140.034*0.214 (5)
C39A0.2871 (4)0.2545 (6)0.4574 (6)0.030 (2)0.214 (5)
H39A0.3132280.2571050.4284450.036*0.214 (5)
C370.24574 (8)0.20541 (10)0.43426 (11)0.0252 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.02139 (9)0.02533 (9)0.01576 (8)0.00234 (4)0.00082 (6)0.00051 (4)
Cd20.02151 (9)0.03280 (9)0.01669 (9)0.00159 (4)0.00385 (6)0.00133 (4)
O10.0840 (15)0.0324 (8)0.0400 (9)0.0253 (9)0.0227 (9)0.0059 (7)
O20.0777 (14)0.0360 (9)0.0662 (13)0.0090 (9)0.0418 (11)0.0023 (8)
O30.0494 (9)0.0271 (7)0.0310 (7)0.0000 (6)0.0181 (6)0.0023 (5)
O40.0350 (9)0.0387 (9)0.0717 (13)0.0143 (7)0.0139 (8)0.0163 (8)
O5A0.0189 (13)0.061 (4)0.036 (3)0.0042 (17)0.0085 (13)0.029 (3)
O50.023 (2)0.080 (9)0.101 (13)0.011 (3)0.022 (4)0.070 (10)
O60.0247 (7)0.0480 (8)0.0203 (6)0.0048 (6)0.0051 (5)0.0024 (6)
O70.0277 (7)0.0415 (8)0.0205 (6)0.0030 (5)0.0072 (5)0.0004 (5)
O80.0646 (12)0.0315 (8)0.0601 (11)0.0013 (7)0.0350 (10)0.0010 (8)
O90.0359 (8)0.0297 (7)0.0528 (10)0.0049 (6)0.0035 (7)0.0128 (7)
O100.0222 (15)0.050 (3)0.0243 (16)0.0017 (16)0.0097 (12)0.0107 (16)
O110.0237 (14)0.057 (2)0.0234 (14)0.0031 (12)0.0043 (11)0.0050 (12)
C400.0269 (18)0.033 (2)0.0225 (17)0.0006 (14)0.0087 (14)0.0009 (14)
O10A0.0231 (16)0.104 (9)0.0331 (19)0.001 (2)0.0077 (13)0.022 (3)
O11A0.0240 (15)0.052 (2)0.0230 (14)0.0046 (13)0.0012 (11)0.0033 (13)
C40A0.0174 (16)0.039 (3)0.0207 (17)0.0003 (15)0.0012 (13)0.0026 (16)
O120.0281 (7)0.0521 (9)0.0207 (7)0.0020 (6)0.0057 (6)0.0006 (6)
N10.0240 (7)0.0290 (8)0.0233 (7)0.0004 (6)0.0009 (6)0.0023 (6)
N20.0253 (7)0.0243 (7)0.0213 (7)0.0032 (5)0.0001 (5)0.0018 (5)
N30.0282 (7)0.0282 (7)0.0198 (7)0.0006 (6)0.0048 (6)0.0009 (6)
N40.0285 (7)0.0242 (7)0.0196 (6)0.0033 (6)0.0043 (5)0.0016 (5)
C10.0294 (10)0.0301 (10)0.0529 (13)0.0079 (8)0.0037 (9)0.0050 (9)
C20.0294 (9)0.0293 (9)0.0427 (11)0.0055 (7)0.0026 (8)0.0005 (8)
C30.0336 (10)0.0279 (9)0.0391 (10)0.0028 (7)0.0128 (8)0.0023 (8)
C40.0449 (12)0.0282 (10)0.0402 (11)0.0104 (8)0.0014 (9)0.0051 (8)
C50.0426 (11)0.0330 (10)0.0316 (10)0.0051 (8)0.0044 (8)0.0078 (8)
C60.0372 (10)0.0254 (9)0.0342 (10)0.0029 (7)0.0138 (8)0.0008 (7)
C70.0280 (9)0.0270 (9)0.0314 (9)0.0007 (7)0.0077 (7)0.0010 (7)
C80.0328 (9)0.0276 (8)0.0219 (8)0.0016 (7)0.0093 (7)0.0004 (6)
C90.0264 (9)0.0568 (14)0.0347 (11)0.0064 (9)0.0044 (8)0.0213 (10)
C100.0258 (9)0.0284 (9)0.0330 (10)0.0030 (7)0.0029 (7)0.0031 (8)
C110.0254 (8)0.0282 (9)0.0305 (9)0.0032 (7)0.0007 (7)0.0025 (7)
C120.0307 (9)0.0315 (9)0.0294 (9)0.0057 (7)0.0105 (7)0.0067 (7)
C130.0224 (9)0.0651 (16)0.0424 (12)0.0060 (9)0.0090 (8)0.0329 (12)
C140.0214 (9)0.0701 (17)0.0783 (18)0.0065 (10)0.0141 (11)0.0562 (15)
C150.0241 (10)0.089 (2)0.0542 (15)0.0149 (11)0.0084 (10)0.0437 (15)
C160.0379 (11)0.0382 (12)0.0658 (16)0.0139 (9)0.0317 (11)0.0276 (11)
C170.0315 (9)0.0242 (8)0.0393 (11)0.0042 (7)0.0171 (8)0.0046 (8)
C180.0286 (10)0.0490 (13)0.0350 (10)0.0116 (9)0.0007 (8)0.0159 (9)
C190.0227 (8)0.0222 (8)0.0299 (9)0.0005 (6)0.0077 (7)0.0053 (7)
C200.0236 (8)0.0219 (7)0.0210 (8)0.0010 (6)0.0067 (6)0.0013 (6)
C210.0393 (12)0.0323 (11)0.0536 (14)0.0140 (9)0.0058 (10)0.0051 (10)
C220.0390 (12)0.0277 (10)0.0668 (16)0.0042 (8)0.0120 (11)0.0047 (10)
C230.077 (2)0.0444 (14)0.0428 (13)0.0286 (13)0.0074 (13)0.0046 (11)
C240.0697 (18)0.0349 (12)0.0523 (15)0.0205 (12)0.0196 (13)0.0126 (11)
C250.0379 (10)0.0277 (10)0.0504 (13)0.0093 (8)0.0149 (9)0.0074 (9)
C260.0435 (12)0.0295 (10)0.0533 (14)0.0061 (8)0.0189 (10)0.0057 (9)
C270.0315 (10)0.0285 (9)0.0540 (13)0.0063 (8)0.0147 (9)0.0073 (9)
C280.0439 (11)0.0288 (9)0.0239 (8)0.0047 (8)0.0118 (8)0.0009 (7)
C290.0256 (8)0.0266 (8)0.0198 (7)0.0037 (6)0.0036 (6)0.0022 (6)
C300.0425 (11)0.0275 (9)0.0255 (8)0.0063 (7)0.0115 (8)0.0021 (7)
C310.0262 (8)0.0252 (8)0.0201 (7)0.0032 (6)0.0030 (6)0.0007 (6)
C320.0331 (9)0.0218 (8)0.0234 (8)0.0042 (6)0.0048 (7)0.0017 (6)
C330.0349 (9)0.0235 (8)0.0205 (8)0.0036 (7)0.0034 (7)0.0040 (6)
C340.0268 (8)0.0284 (8)0.0231 (8)0.0031 (6)0.0041 (6)0.0014 (6)
C350.0232 (8)0.0323 (9)0.0248 (8)0.0029 (7)0.0004 (6)0.0086 (7)
C360.0264 (8)0.0277 (8)0.0254 (8)0.0048 (6)0.0037 (7)0.0015 (7)
C380.0271 (12)0.0322 (13)0.0289 (12)0.0001 (9)0.0072 (9)0.0070 (10)
C390.0259 (11)0.0304 (13)0.0294 (12)0.0003 (9)0.0034 (9)0.0071 (10)
C38A0.025 (4)0.034 (5)0.028 (4)0.013 (3)0.008 (3)0.012 (4)
C39A0.026 (4)0.040 (5)0.028 (4)0.014 (4)0.014 (3)0.013 (4)
C370.0267 (8)0.0225 (8)0.0209 (8)0.0036 (6)0.0016 (6)0.0005 (6)
Geometric parameters (Å, º) top
Cd1—O112.232 (3)C5—H50.9500
Cd1—N32.2793 (16)C6—C71.384 (3)
Cd1—N12.2796 (16)C6—H60.9500
Cd1—O7i2.2937 (16)C8—C101.373 (3)
Cd1—O9ii2.3456 (17)C8—C91.380 (3)
Cd1—O11A2.351 (3)C9—C131.383 (4)
Cd1—O12.3585 (17)C9—H90.9500
Cd2—O6i2.2136 (16)C10—C111.381 (3)
Cd2—O12iii2.2531 (17)C10—H100.9500
Cd2—O10A2.292 (5)C11—C121.383 (3)
Cd2—O102.334 (5)C12—C131.381 (3)
Cd2—O12.340 (2)C12—H120.9500
Cd2—O8ii2.3960 (18)C14—C161.367 (4)
Cd2—O9ii2.421 (2)C14—C151.375 (4)
Cd2—O22.4728 (19)C15—C181.383 (3)
Cd2—C27ii2.759 (2)C15—H150.9500
O1—C11.262 (3)C16—C171.381 (3)
O2—C11.245 (3)C16—H160.9500
O3—C71.378 (2)C17—C191.396 (3)
O3—C81.390 (2)C17—H170.9500
O4—C111.372 (2)C18—C191.387 (3)
O4—C211.401 (3)C18—H180.9500
O5A—C131.398 (5)C19—C201.494 (3)
O5A—C141.427 (6)C21—C221.366 (4)
O5—C131.434 (10)C21—C231.381 (4)
O5—C141.435 (13)C22—C261.395 (3)
O6—C201.260 (2)C22—H220.9500
O7—C201.251 (2)C23—C241.390 (4)
O8—C271.247 (3)C23—H230.9500
O9—C271.266 (3)C24—C251.378 (4)
O10—H10A0.8200C24—H240.9500
O10—H10B0.8201C25—C261.387 (3)
O11—C401.244 (5)C25—C271.501 (3)
C40—O121.212 (4)C26—H260.9500
C40—H40A0.9500C28—C301.353 (3)
O10A—H10C0.8215C28—H280.9500
O10A—H10D0.8215C29—H290.9500
O11A—C40A1.241 (5)C30—H300.9500
C40A—O121.191 (4)C31—C321.384 (2)
C40A—H40B0.9500C31—C331.393 (3)
N1—C351.316 (2)C32—C33iv1.384 (3)
N1—C341.380 (2)C32—H320.9499
N2—C351.351 (2)C33—H330.9500
N2—C361.379 (3)C34—C361.358 (3)
N2—C371.427 (2)C34—H340.9500
N3—C291.318 (2)C35—H350.9500
N3—C281.379 (3)C36—H360.9500
N4—C291.357 (2)C38—C39v1.382 (4)
N4—C301.379 (2)C38—C371.392 (3)
N4—C311.420 (2)C38—H380.9500
C1—C21.498 (3)C39—C371.386 (3)
C2—C31.386 (3)C39—H390.9500
C2—C41.388 (3)C38A—C371.370 (9)
C3—C61.391 (3)C38A—C39Av1.391 (12)
C3—H30.9500C38A—H38A0.9500
C4—C51.379 (3)C39A—C371.373 (8)
C4—H40.9500C39A—H39A0.9500
C5—C71.391 (3)
O11—Cd1—N395.85 (10)C6—C7—C5120.55 (19)
O11—Cd1—N1113.76 (9)C10—C8—C9122.42 (19)
N3—Cd1—N195.10 (6)C10—C8—O3118.42 (18)
O11—Cd1—O7i160.88 (9)C9—C8—O3119.11 (18)
N3—Cd1—O7i84.20 (6)C8—C9—C13116.82 (19)
N1—Cd1—O7i85.22 (6)C8—C9—H9121.6
O11—Cd1—O9ii88.34 (10)C13—C9—H9121.6
N3—Cd1—O9ii162.68 (6)C8—C10—C11118.74 (18)
N1—Cd1—O9ii98.57 (6)C8—C10—H10120.6
O7i—Cd1—O9ii86.39 (6)C11—C10—H10120.6
N3—Cd1—O11A116.38 (10)O4—C11—C10116.32 (18)
N1—Cd1—O11A92.72 (10)O4—C11—C12122.37 (19)
O7i—Cd1—O11A159.42 (9)C10—C11—C12121.31 (18)
O9ii—Cd1—O11A73.65 (9)C13—C12—C11117.66 (19)
O11—Cd1—O173.41 (11)C13—C12—H12121.2
N3—Cd1—O190.78 (6)C11—C12—H12121.2
N1—Cd1—O1170.10 (7)C12—C13—C9123.03 (19)
O7i—Cd1—O187.47 (8)C12—C13—O5A118.2 (4)
O9ii—Cd1—O174.28 (7)C9—C13—O5A116.6 (6)
O11A—Cd1—O191.79 (11)C12—C13—O5105.7 (8)
O6i—Cd2—O12iii81.59 (7)C9—C13—O5129.9 (4)
O6i—Cd2—O10A167.6 (4)C16—C14—C15121.8 (2)
O12iii—Cd2—O10A92.93 (13)C16—C14—O5A107.6 (5)
O6i—Cd2—O10169.3 (2)C15—C14—O5A130.6 (4)
O12iii—Cd2—O1090.00 (13)C16—C14—O5129.3 (13)
O6i—Cd2—O198.85 (7)C15—C14—O5106.1 (16)
O12iii—Cd2—O1143.60 (6)C14—C15—C18119.5 (2)
O10A—Cd2—O192.2 (3)C14—C15—H15120.2
O10—Cd2—O183.99 (13)C18—C15—H15120.2
O6i—Cd2—O8ii89.53 (6)C14—C16—C17119.0 (2)
O12iii—Cd2—O8ii89.04 (6)C14—C16—H16120.5
O10—Cd2—O8ii97.0 (2)C17—C16—H16120.5
O1—Cd2—O8ii127.30 (7)C16—C17—C19120.5 (2)
O6i—Cd2—O9ii95.85 (6)C16—C17—H17119.8
O12iii—Cd2—O9ii143.16 (6)C19—C17—H17119.8
O10—Cd2—O9ii94.8 (2)C15—C18—C19119.9 (2)
O1—Cd2—O9ii73.23 (7)C15—C18—H18120.1
O8ii—Cd2—O9ii54.14 (6)C19—C18—H18120.1
O6i—Cd2—O294.99 (7)C18—C19—C17119.36 (19)
O12iii—Cd2—O289.87 (6)C18—C19—C20120.93 (18)
O10A—Cd2—O296.1 (4)C17—C19—C20119.71 (17)
O10—Cd2—O278.3 (2)O7—C20—O6126.41 (18)
O1—Cd2—O253.74 (7)O7—C20—C19117.81 (17)
O8ii—Cd2—O2175.14 (8)O6—C20—C19115.77 (17)
O9ii—Cd2—O2126.88 (6)C22—C21—C23122.0 (2)
O6i—Cd2—C27ii92.60 (6)C22—C21—O4119.1 (2)
O12iii—Cd2—C27ii115.86 (7)C23—C21—O4118.9 (3)
O10—Cd2—C27ii97.0 (2)C21—C22—C26118.8 (2)
O1—Cd2—C27ii100.52 (7)C21—C22—H22120.6
O8ii—Cd2—C27ii26.84 (7)C26—C22—H22120.6
O9ii—Cd2—C27ii27.30 (6)C21—C23—C24118.6 (3)
O2—Cd2—C27ii154.00 (7)C21—C23—H23120.7
C1—O1—Cd295.69 (16)C24—C23—H23120.7
C1—O1—Cd1150.11 (17)C25—C24—C23120.7 (2)
Cd2—O1—Cd198.63 (7)C25—C24—H24119.6
C1—O2—Cd289.90 (14)C23—C24—H24119.6
C7—O3—C8117.26 (15)C24—C25—C26119.5 (2)
C11—O4—C21116.56 (17)C24—C25—C27120.8 (2)
C13—O5A—C14117.6 (4)C26—C25—C27119.8 (2)
C13—O5—C14114.8 (13)C25—C26—C22120.4 (2)
C20—O6—Cd2vi125.00 (13)C25—C26—H26119.8
C20—O7—Cd1vi142.60 (14)C22—C26—H26119.8
C27—O8—Cd2vii93.03 (14)O8—C27—O9121.4 (2)
C27—O9—Cd1vii149.96 (16)O8—C27—C25120.3 (2)
C27—O9—Cd2vii91.40 (15)O9—C27—C25118.3 (2)
Cd1vii—O9—Cd2vii96.73 (6)O8—C27—Cd2vii60.13 (12)
Cd2—O10—H10A136.5O9—C27—Cd2vii61.30 (13)
Cd2—O10—H10B116.3C25—C27—Cd2vii179.54 (18)
H10A—O10—H10B107.2C30—C28—N3109.42 (17)
C40—O11—Cd1118.0 (3)C30—C28—H28125.3
O12—C40—O11125.3 (4)N3—C28—H28125.3
O12—C40—H40A117.3N3—C29—N4110.79 (16)
O11—C40—H40A117.3N3—C29—H29124.6
Cd2—O10A—H10C127.2N4—C29—H29124.6
Cd2—O10A—H10D126.3C28—C30—N4106.42 (17)
H10C—O10A—H10D106.3C28—C30—H30126.8
C40A—O11A—Cd1114.5 (3)N4—C30—H30126.8
O12—C40A—O11A126.7 (4)C32—C31—C33120.48 (16)
O12—C40A—H40B116.6C32—C31—N4120.01 (16)
O11A—C40A—H40B116.6C33—C31—N4119.48 (16)
C40—O12—Cd2viii125.1 (2)C31—C32—C33iv119.66 (16)
C35—N1—C34106.06 (16)C31—C32—H32120.2
C35—N1—Cd1128.97 (13)C33iv—C32—H32120.2
C34—N1—Cd1124.93 (13)C32iv—C33—C31119.86 (16)
C35—N2—C36107.36 (15)C32iv—C33—H33120.1
C35—N2—C37125.47 (17)C31—C33—H33120.0
C36—N2—C37127.15 (16)C36—C34—N1109.58 (17)
C29—N3—C28106.33 (16)C36—C34—H34125.2
C29—N3—Cd1130.73 (13)N1—C34—H34125.2
C28—N3—Cd1122.72 (12)N1—C35—N2111.08 (18)
C29—N4—C30107.03 (15)N1—C35—H35124.5
C29—N4—C31126.95 (16)N2—C35—H35124.5
C30—N4—C31125.98 (16)C34—C36—N2105.92 (16)
O2—C1—O1120.6 (2)C34—C36—H36127.0
O2—C1—C2121.5 (2)N2—C36—H36127.0
O1—C1—C2117.8 (2)C39v—C38—C37119.7 (2)
C3—C2—C4118.6 (2)C39v—C38—H38120.1
C3—C2—C1120.1 (2)C37—C38—H38120.1
C4—C2—C1121.3 (2)C38v—C39—C37119.6 (2)
C2—C3—C6120.9 (2)C38v—C39—H39120.2
C2—C3—H3119.5C37—C39—H39120.2
C6—C3—H3119.5C37—C38A—C39Av119.2 (7)
C5—C4—C2121.5 (2)C37—C38A—H38A120.4
C5—C4—H4119.3C39Av—C38A—H38A120.4
C2—C4—H4119.3C37—C39A—C38Av120.6 (7)
C4—C5—C7119.1 (2)C37—C39A—H39A119.7
C4—C5—H5120.4C38Av—C39A—H39A119.7
C7—C5—H5120.4C38A—C37—C39A120.2 (5)
C7—C6—C3119.34 (19)C39—C37—C38120.66 (19)
C7—C6—H6120.3C38A—C37—N2119.4 (4)
C3—C6—H6120.3C39A—C37—N2120.4 (4)
O3—C7—C6123.40 (17)C39—C37—N2119.66 (19)
O3—C7—C5116.05 (18)C38—C37—N2119.68 (17)
Cd1—O11—C40—O1210.6 (6)C17—C19—C20—O7168.48 (18)
Cd1—O11A—C40A—O123.5 (7)C18—C19—C20—O6168.50 (19)
O11A—C40A—O12—Cd2viii172.4 (4)C17—C19—C20—O610.6 (3)
O11—C40—O12—Cd2viii173.6 (3)C11—O4—C21—C2289.2 (3)
Cd2—O2—C1—O12.2 (3)C11—O4—C21—C2391.9 (3)
Cd2—O2—C1—C2176.13 (19)C23—C21—C22—C260.8 (4)
Cd2—O1—C1—O22.4 (3)O4—C21—C22—C26179.6 (2)
Cd1—O1—C1—O2116.1 (4)C22—C21—C23—C240.3 (4)
Cd2—O1—C1—C2176.06 (17)O4—C21—C23—C24179.2 (2)
Cd1—O1—C1—C265.5 (5)C21—C23—C24—C250.2 (4)
O2—C1—C2—C33.9 (3)C23—C24—C25—C260.1 (4)
O1—C1—C2—C3177.7 (2)C23—C24—C25—C27179.3 (2)
O2—C1—C2—C4175.4 (2)C24—C25—C26—C220.4 (4)
O1—C1—C2—C43.0 (3)C27—C25—C26—C22179.7 (2)
C4—C2—C3—C60.9 (3)C21—C22—C26—C250.8 (4)
C1—C2—C3—C6179.7 (2)Cd2vii—O8—C27—O91.6 (2)
C3—C2—C4—C50.9 (3)Cd2vii—O8—C27—C25179.88 (18)
C1—C2—C4—C5179.7 (2)Cd1vii—O9—C27—O8107.6 (4)
C2—C4—C5—C70.4 (4)Cd2vii—O9—C27—O81.6 (2)
C2—C3—C6—C70.4 (3)Cd1vii—O9—C27—C2574.1 (4)
C8—O3—C7—C63.3 (3)Cd2vii—O9—C27—C25179.90 (18)
C8—O3—C7—C5177.16 (18)Cd1vii—O9—C27—Cd2vii106.0 (3)
C3—C6—C7—O3179.59 (19)C24—C25—C27—O8174.8 (2)
C3—C6—C7—C50.1 (3)C26—C25—C27—O84.6 (3)
C4—C5—C7—O3179.7 (2)C24—C25—C27—O93.6 (3)
C4—C5—C7—C60.1 (3)C26—C25—C27—O9177.0 (2)
C7—O3—C8—C1088.1 (2)C29—N3—C28—C300.1 (2)
C7—O3—C8—C994.1 (2)Cd1—N3—C28—C30175.24 (14)
C10—C8—C9—C131.4 (4)C28—N3—C29—N40.2 (2)
O3—C8—C9—C13179.1 (2)Cd1—N3—C29—N4174.80 (12)
C9—C8—C10—C110.7 (3)C30—N4—C29—N30.2 (2)
O3—C8—C10—C11178.40 (18)C31—N4—C29—N3178.03 (17)
C21—O4—C11—C10179.8 (2)N3—C28—C30—N40.1 (2)
C21—O4—C11—C120.0 (3)C29—N4—C30—C280.2 (2)
C8—C10—C11—O4180.0 (2)C31—N4—C30—C28178.02 (18)
C8—C10—C11—C120.3 (3)C29—N4—C31—C3232.7 (3)
O4—C11—C12—C13179.7 (2)C30—N4—C31—C32144.8 (2)
C10—C11—C12—C130.5 (3)C29—N4—C31—C33148.97 (19)
C11—C12—C13—C91.3 (4)C30—N4—C31—C3333.6 (3)
C11—C12—C13—O5A161.3 (7)C33—C31—C32—C33iv0.0 (3)
C11—C12—C13—O5169.1 (17)N4—C31—C32—C33iv178.35 (18)
C8—C9—C13—C121.7 (4)C32—C31—C33—C32iv0.0 (3)
C8—C9—C13—O5A161.2 (6)N4—C31—C33—C32iv178.36 (18)
C8—C9—C13—O5166 (2)C35—N1—C34—C360.3 (2)
C14—O5A—C13—C12138.2 (8)Cd1—N1—C34—C36178.17 (12)
C14—O5A—C13—C958.0 (14)C34—N1—C35—N20.8 (2)
C14—O5—C13—C12178 (2)Cd1—N1—C35—N2178.54 (12)
C14—O5—C13—C911 (4)C36—N2—C35—N11.0 (2)
C13—O5A—C14—C16150.5 (10)C37—N2—C35—N1179.48 (17)
C13—O5A—C14—C1527.6 (17)N1—C34—C36—N20.3 (2)
C13—O5—C14—C16111.2 (17)C35—N2—C36—C340.7 (2)
C13—O5—C14—C1588 (3)C37—N2—C36—C34179.21 (17)
C16—C14—C15—C180.2 (4)C39Av—C38A—C37—C39A2.1 (14)
O5A—C14—C15—C18177.7 (8)C39Av—C38A—C37—N2178.9 (7)
O5—C14—C15—C18162.9 (7)C38Av—C39A—C37—C38A2.1 (15)
C15—C14—C16—C170.3 (4)C38Av—C39A—C37—N2178.9 (7)
O5A—C14—C16—C17178.1 (6)C38v—C39—C37—C380.2 (4)
O5—C14—C16—C17158.6 (15)C38v—C39—C37—N2179.8 (2)
C14—C16—C17—C190.0 (3)C39v—C38—C37—C390.2 (4)
C14—C15—C18—C190.1 (4)C39v—C38—C37—N2179.8 (2)
C15—C18—C19—C170.4 (3)C35—N2—C37—C38A14.1 (6)
C15—C18—C19—C20179.5 (2)C36—N2—C37—C38A164.1 (5)
C16—C17—C19—C180.3 (3)C35—N2—C37—C39A166.9 (6)
C16—C17—C19—C20179.46 (18)C36—N2—C37—C39A14.9 (6)
Cd1vi—O7—C20—O64.4 (3)C35—N2—C37—C39144.2 (2)
Cd1vi—O7—C20—C19176.63 (14)C36—N2—C37—C3934.0 (3)
Cd2vi—O6—C20—O74.7 (3)C35—N2—C37—C3835.8 (3)
Cd2vi—O6—C20—C19176.28 (12)C36—N2—C37—C38146.0 (2)
C18—C19—C20—O712.4 (3)
Symmetry codes: (i) x+1/2, y1/2, z; (ii) x, y1, z; (iii) x, y, z1/2; (iv) x+1/2, y+1/2, z+1; (v) x+1/2, y1/2, z+1; (vi) x1/2, y+1/2, z; (vii) x, y+1, z; (viii) x, y, z+1/2.
 

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