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Four novel coordination polymers (CPs) assembled with [2,2′-bifuran]-5,5′-dicarboxylic acid (H2L) and metal ions ZnII, CdII or CoII have been successfully synthesized. Their molecular structures have been determined to be Zn(L)(H2O)2 (1), [Zn(L)(DMF)]2 (2), [Cd(L)(EtOH)(DMF)2]2 (3) and Co(L)(H2O)4·(H2O)2 (4) by crystallographic analysis. It is found that (2) exhibits a two-dimensional infinite framework, whereas the others exhibit a one-dimensional framework. Both (2) and (3) exhibit ligand-based emission which is blue-shifted compared with the emission from the H2L ligand. Time-resolved spectroscopic measurement reveals that the complexes exhibit a similar lifetime with that of the ligand, which confirms that the emission of the complexes originates from the ligand.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2052520617003870/ao5021sup1.cif
Contains datablocks 1, 2, 3, 4

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617003870/ao50211sup2.hkl
Contains datablock 1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617003870/ao50212sup3.hkl
Contains datablock 2

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617003870/ao50213sup4.hkl
Contains datablock 3

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2052520617003870/ao50214sup5.hkl
Contains datablock 4

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S2052520617003870/ao5021sup6.pdf
Powder XRD, TGA and crystal data

CCDC references: 1486936; 1486937; 1486938; 1486939

Computing details top

Data collection: Bruker APEX2 for (1), (3), (4); Bruker SMART for (2). Cell refinement: Bruker SAINT for (1), (3), (4); Bruker SMART for (2). Data reduction: Bruker SAINT for (1), (3), (4). Program(s) used to solve structure: SHELXS97 (Sheldrick, 2008) for (1), (3), (4); SHELXS97 (Sheldrick, 1990) for (2). Program(s) used to refine structure: SHELXL97 (Sheldrick, 2008) for (1), (3), (4); SHELXL97 (Sheldrick, 1997) for (2). Molecular graphics: Bruker SHELXTL for (1), (3), (4); Bruker SAINT for (2). For all structures, software used to prepare material for publication: Bruker SHELXTL.

(1) top
Crystal data top
C10H8O8ZnF(000) = 648
Mr = 321.53Dx = 2.005 Mg m3
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 15.3546 (7) ÅCell parameters from 6685 reflections
b = 5.8885 (3) Åθ = 2.7–27.1°
c = 11.9905 (5) ŵ = 2.34 mm1
β = 100.762 (1)°T = 100 K
V = 1065.06 (9) Å3Stick, colourless
Z = 40.45 × 0.16 × 0.12 mm
Data collection top
Bruker APEX-II CCD
diffractometer
1145 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.023
Graphite monochromatorθmax = 27.1°, θmin = 2.7°
φ and ω scansh = 1919
8963 measured reflectionsk = 77
1175 independent reflectionsl = 1515
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.020Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.052H atoms treated by a mixture of independent and constrained refinement
S = 1.10 w = 1/[σ2(Fo2) + (0.0287P)2 + 1.8093P]
where P = (Fo2 + 2Fc2)/3
1175 reflections(Δ/σ)max < 0.001
95 parametersΔρmax = 0.35 e Å3
0 restraintsΔρmin = 0.51 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.

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 > 2sigma(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 (Å2) top
xyzUiso*/Ueq
Zn10.50000.64656 (4)0.25000.00564 (9)
O10.39117 (7)0.48095 (18)0.19363 (9)0.0078 (2)
O20.46989 (7)0.26740 (19)0.09408 (9)0.0086 (2)
O30.33211 (7)0.03306 (18)0.04275 (9)0.0068 (2)
O90.53621 (8)0.84768 (19)0.13412 (10)0.0094 (2)
C10.40058 (10)0.3082 (3)0.13314 (12)0.0065 (3)
C20.32518 (10)0.1513 (2)0.11137 (12)0.0066 (3)
C30.19913 (10)0.0464 (3)0.09595 (12)0.0076 (3)
H3A0.14280.09410.10360.009*
C40.25434 (10)0.1494 (2)0.03452 (13)0.0064 (3)
C70.24529 (10)0.1488 (2)0.14592 (13)0.0077 (3)
H30.22500.25420.19290.009*
H10.5368 (15)0.795 (4)0.074 (2)0.020 (6)*
H20.5121 (16)0.985 (5)0.123 (2)0.030 (6)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.00534 (13)0.00458 (14)0.00681 (14)0.0000.00068 (9)0.000
O10.0083 (5)0.0067 (5)0.0083 (5)0.0010 (4)0.0010 (4)0.0028 (4)
O20.0074 (5)0.0077 (5)0.0111 (5)0.0007 (4)0.0032 (4)0.0012 (4)
O30.0067 (5)0.0053 (5)0.0086 (5)0.0018 (4)0.0017 (4)0.0021 (4)
O90.0126 (6)0.0080 (5)0.0082 (5)0.0025 (4)0.0039 (4)0.0013 (4)
C10.0081 (6)0.0062 (6)0.0045 (6)0.0007 (5)0.0004 (5)0.0023 (5)
C20.0093 (7)0.0041 (7)0.0059 (6)0.0003 (5)0.0003 (5)0.0019 (5)
C30.0076 (7)0.0080 (7)0.0072 (7)0.0012 (6)0.0009 (5)0.0001 (5)
C40.0063 (7)0.0053 (7)0.0069 (6)0.0013 (5)0.0005 (5)0.0009 (5)
C70.0087 (7)0.0070 (7)0.0072 (7)0.0003 (5)0.0014 (5)0.0009 (5)
Geometric parameters (Å, º) top
Zn1—O1i1.9437 (11)O9—H20.89 (3)
Zn1—O11.9438 (11)C1—C21.466 (2)
Zn1—O91.9827 (11)C2—C71.366 (2)
Zn1—O9i1.9827 (11)C3—C41.365 (2)
O1—C11.2731 (18)C3—C71.423 (2)
O2—C11.2633 (18)C3—H3A0.9300
O3—C41.3641 (18)C4—C4ii1.438 (3)
O3—C21.3782 (17)C7—H30.9300
O9—H10.79 (2)
O1i—Zn1—O1119.78 (6)O1—C1—C2115.80 (13)
O1i—Zn1—O9102.01 (4)C7—C2—O3110.27 (12)
O1—Zn1—O9113.04 (5)C7—C2—C1132.58 (13)
O1i—Zn1—O9i113.04 (5)O3—C2—C1117.15 (13)
O1—Zn1—O9i102.01 (4)C4—C3—C7105.99 (13)
O9—Zn1—O9i106.64 (7)C4—C3—H3A127.0
C1—O1—Zn1114.67 (9)C7—C3—H3A127.0
C4—O3—C2105.93 (11)O3—C4—C3111.20 (12)
Zn1—O9—H1117.5 (18)O3—C4—C4ii116.19 (17)
Zn1—O9—H2119.0 (16)C3—C4—C4ii132.61 (18)
H1—O9—H2107 (2)C2—C7—C3106.60 (13)
O2—C1—O1123.80 (14)C2—C7—H3126.7
O2—C1—C2120.40 (13)C3—C7—H3126.7
O1i—Zn1—O1—C141.40 (9)O2—C1—C2—O33.1 (2)
O9—Zn1—O1—C178.84 (11)O1—C1—C2—O3177.73 (12)
O9i—Zn1—O1—C1167.04 (10)C2—O3—C4—C30.48 (16)
Zn1—O1—C1—O212.65 (18)C2—O3—C4—C4ii179.58 (16)
Zn1—O1—C1—C2166.48 (10)C7—C3—C4—O30.24 (17)
C4—O3—C2—C70.53 (16)C7—C3—C4—C4ii179.8 (2)
C4—O3—C2—C1179.24 (12)O3—C2—C7—C30.39 (17)
O2—C1—C2—C7177.17 (15)C1—C2—C7—C3179.34 (15)
O1—C1—C2—C72.0 (2)C4—C3—C7—C20.09 (17)
Symmetry codes: (i) x+1, y, z+1/2; (ii) x+1/2, y1/2, z.
(2) top
Crystal data top
C26H22N2O14Zn2Dx = 1.685 Mg m3
Dm = 1.685 Mg m3
Dm measured by not measured
Mr = 717.24Melting point: none K
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
a = 16.1578 (11) ÅCell parameters from 9956 reflections
b = 16.5129 (9) Åθ = 2.6–26.7°
c = 21.4877 (13) ŵ = 1.75 mm1
V = 5733.2 (6) Å3T = 100 K
Z = 8Needle, colourless
F(000) = 29120.38 × 0.22 × 0.12 mm
Data collection top
Mult-scan
diffractometer
6100 independent reflections
Radiation source: fine-focus sealed tube5194 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.055
phi and ω scansθmax = 26.8°, θmin = 2.3°
Absorption correction: multi-scanh = 2020
Tmin = 0.556, Tmax = 0.818k = 2019
119299 measured reflectionsl = 2727
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.028Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.068H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.0274P)2 + 8.7022P]
where P = (Fo2 + 2Fc2)/3
6100 reflections(Δ/σ)max = 0.001
461 parametersΔρmax = 0.57 e Å3
36 restraintsΔρmin = 0.53 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.

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 > 2sigma(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 (Å2) top
xyzUiso*/Ueq
Zn10.805436 (15)0.208108 (14)0.634130 (11)0.01183 (7)
Zn20.758209 (15)0.455379 (13)0.723230 (10)0.01052 (7)
O10.74183 (9)0.46036 (8)0.63201 (6)0.0123 (3)
O70.82180 (10)0.21419 (8)0.72565 (7)0.0150 (3)
O80.82873 (9)0.29307 (9)0.56099 (7)0.0135 (3)
O20.81018 (9)0.34725 (8)0.71860 (7)0.0136 (3)
O30.86013 (9)0.52026 (9)0.74136 (7)0.0174 (3)
O40.69328 (9)0.50686 (9)0.79201 (7)0.0163 (3)
O50.79172 (11)0.08921 (9)0.64029 (7)0.0199 (4)
O90.68259 (10)0.23120 (10)0.63385 (7)0.0214 (4)
O60.92828 (10)0.21764 (9)0.59986 (7)0.0199 (3)
O100.62669 (11)0.40332 (9)0.75067 (8)0.0228 (4)
C10.63163 (14)0.45882 (13)0.78985 (10)0.0156 (4)
C20.56432 (13)0.47069 (13)0.83486 (9)0.0134 (4)
C50.81174 (12)0.28312 (12)0.74963 (9)0.0100 (4)
C60.80283 (13)0.28306 (12)0.81762 (9)0.0105 (4)
C40.50095 (13)0.53406 (13)0.91078 (9)0.0129 (4)
C30.44883 (13)0.47477 (13)0.89144 (10)0.0139 (4)
C70.80184 (13)0.22177 (13)0.85966 (10)0.0135 (4)
C80.79302 (14)0.25826 (13)0.91924 (10)0.0139 (4)
C100.77824 (13)0.40872 (12)0.94917 (9)0.0122 (4)
C90.78895 (13)0.33966 (12)0.90912 (9)0.0119 (4)
C120.96594 (13)0.31267 (13)0.52422 (9)0.0138 (4)
C110.90382 (13)0.27226 (12)0.56324 (9)0.0133 (4)
C130.77153 (13)0.46831 (12)1.04012 (9)0.0109 (4)
C150.75601 (14)0.48697 (13)0.93805 (10)0.0157 (4)
C140.75111 (14)0.52491 (13)0.99717 (10)0.0142 (4)
O110.79493 (9)0.35668 (8)0.84690 (6)0.0113 (3)
O120.78865 (9)0.39545 (8)1.01164 (6)0.0108 (3)
C171.07769 (14)0.36833 (14)0.48127 (11)0.0180 (5)
C161.04973 (14)0.30969 (14)0.52441 (11)0.0182 (5)
O130.93876 (9)0.37049 (9)0.48263 (6)0.0120 (3)
C180.65358 (15)0.29444 (15)0.61108 (12)0.0244 (5)
C200.51354 (19)0.2622 (2)0.64171 (16)0.0417 (7)
C190.5443 (2)0.38852 (19)0.5847 (2)0.0579 (10)
H19A0.48410.39160.58970.087*
H19B0.55830.39010.54040.087*
H19C0.57030.43450.60590.087*
N10.57450 (13)0.31317 (13)0.61178 (11)0.0307 (5)
C210.77468 (12)0.02859 (12)0.60846 (9)0.0111 (4)
C220.85916 (14)0.59391 (13)0.75493 (10)0.0160 (4)
C230.49006 (14)0.43392 (13)0.84236 (10)0.0148 (4)
O140.57275 (9)0.53341 (9)0.87681 (7)0.0134 (3)
C240.91823 (17)0.71780 (14)0.79568 (13)0.0284 (6)
H24A0.97120.73520.81340.043*
H24B0.87400.72630.82620.043*
H24C0.90650.74940.75810.043*
C250.99971 (17)0.58957 (17)0.79466 (16)0.0330 (7)
N20.92269 (12)0.63185 (11)0.77966 (9)0.0186 (4)
C261.00865 (13)0.40337 (13)0.45704 (10)0.0133 (4)
H140.8085 (16)0.6259 (15)0.7487 (12)0.017 (6)*
H70.3979 (17)0.4645 (15)0.9088 (12)0.020 (7)*
H120.8056 (15)0.1631 (16)0.8508 (12)0.021 (7)*
H80.4716 (15)0.3915 (15)0.8192 (11)0.015 (6)*
H100.7437 (17)0.5089 (17)0.8999 (13)0.025 (7)*
H90.7344 (16)0.5773 (17)1.0050 (12)0.020 (7)*
H11.1334 (17)0.3801 (16)0.4697 (13)0.028 (7)*
H110.7889 (16)0.2336 (16)0.9583 (12)0.020 (6)*
H21.0826 (16)0.2757 (15)0.5479 (12)0.022 (7)*
H150.9920 (17)0.5311 (18)0.7853 (13)0.032 (8)*
H130.690 (2)0.335 (2)0.5855 (15)0.048 (9)*
H50.536 (2)0.211 (2)0.6565 (15)0.043 (9)*
H161.010 (2)0.597 (2)0.8369 (17)0.048 (10)*
H171.043 (2)0.611 (2)0.7659 (17)0.059 (11)*
H60.470 (2)0.247 (2)0.6097 (18)0.064 (11)*
H210.491 (3)0.294 (2)0.6776 (19)0.071 (12)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Zn10.01752 (13)0.01107 (12)0.00689 (12)0.00373 (9)0.00059 (9)0.00019 (9)
Zn20.01564 (12)0.00938 (12)0.00654 (11)0.00037 (9)0.00072 (9)0.00058 (9)
O10.0195 (8)0.0103 (7)0.0072 (7)0.0005 (6)0.0000 (6)0.0013 (5)
O70.0266 (8)0.0108 (7)0.0077 (7)0.0013 (6)0.0002 (6)0.0023 (6)
O80.0146 (7)0.0156 (7)0.0103 (7)0.0010 (6)0.0018 (6)0.0010 (6)
O20.0202 (8)0.0111 (7)0.0097 (7)0.0019 (6)0.0021 (6)0.0013 (6)
O30.0166 (8)0.0150 (7)0.0207 (8)0.0014 (6)0.0019 (6)0.0058 (6)
O40.0164 (8)0.0205 (8)0.0120 (7)0.0006 (6)0.0026 (6)0.0024 (6)
O50.0385 (10)0.0126 (7)0.0086 (7)0.0080 (7)0.0003 (7)0.0010 (6)
O90.0180 (8)0.0281 (9)0.0181 (8)0.0052 (7)0.0002 (7)0.0017 (7)
O60.0200 (8)0.0218 (8)0.0179 (8)0.0010 (7)0.0000 (7)0.0097 (7)
O100.0301 (9)0.0211 (8)0.0173 (8)0.0017 (7)0.0056 (7)0.0063 (7)
C10.0192 (11)0.0173 (11)0.0103 (10)0.0051 (9)0.0018 (8)0.0051 (8)
C20.0177 (11)0.0142 (10)0.0081 (9)0.0001 (8)0.0003 (8)0.0015 (8)
C50.0089 (9)0.0131 (10)0.0079 (9)0.0007 (8)0.0009 (8)0.0007 (8)
C60.0125 (10)0.0095 (9)0.0094 (10)0.0005 (8)0.0012 (8)0.0028 (8)
C40.0116 (10)0.0165 (10)0.0105 (10)0.0012 (8)0.0012 (8)0.0010 (8)
C30.0128 (10)0.0151 (10)0.0138 (10)0.0014 (8)0.0001 (8)0.0015 (8)
C70.0186 (11)0.0123 (10)0.0095 (10)0.0007 (8)0.0014 (8)0.0002 (8)
C80.0184 (11)0.0148 (10)0.0086 (10)0.0005 (8)0.0001 (8)0.0009 (8)
C100.0150 (10)0.0154 (10)0.0063 (9)0.0005 (8)0.0002 (8)0.0001 (8)
C90.0137 (10)0.0151 (10)0.0069 (9)0.0004 (8)0.0011 (8)0.0001 (8)
C120.0165 (11)0.0152 (10)0.0098 (9)0.0002 (8)0.0003 (8)0.0029 (8)
C110.0181 (11)0.0139 (10)0.0078 (9)0.0030 (8)0.0002 (8)0.0024 (8)
C130.0129 (10)0.0096 (9)0.0104 (10)0.0007 (8)0.0004 (8)0.0031 (8)
C150.0227 (12)0.0154 (10)0.0090 (10)0.0029 (9)0.0000 (9)0.0016 (8)
C140.0210 (11)0.0113 (10)0.0104 (10)0.0012 (9)0.0005 (8)0.0017 (8)
O110.0176 (8)0.0098 (7)0.0066 (7)0.0012 (6)0.0002 (6)0.0018 (5)
O120.0168 (7)0.0094 (7)0.0062 (7)0.0015 (5)0.0006 (6)0.0019 (5)
C170.0124 (11)0.0235 (12)0.0183 (11)0.0015 (9)0.0006 (9)0.0053 (9)
C160.0160 (11)0.0220 (11)0.0166 (11)0.0018 (9)0.0021 (9)0.0069 (9)
O130.0113 (7)0.0137 (7)0.0110 (7)0.0007 (6)0.0004 (6)0.0032 (6)
C180.0169 (12)0.0227 (12)0.0336 (14)0.0056 (10)0.0007 (10)0.0097 (11)
C200.0225 (14)0.064 (2)0.0385 (16)0.0045 (14)0.0064 (12)0.0075 (15)
C190.0333 (16)0.0361 (16)0.104 (3)0.0057 (13)0.0087 (17)0.0006 (18)
N10.0189 (11)0.0296 (11)0.0435 (14)0.0013 (9)0.0024 (10)0.0136 (10)
C210.0108 (10)0.0120 (10)0.0105 (10)0.0005 (8)0.0003 (8)0.0008 (8)
C220.0183 (11)0.0161 (10)0.0136 (10)0.0009 (9)0.0003 (9)0.0012 (8)
C230.0197 (11)0.0132 (10)0.0115 (10)0.0011 (9)0.0017 (8)0.0025 (8)
O140.0132 (7)0.0149 (7)0.0120 (7)0.0022 (6)0.0024 (6)0.0029 (6)
C240.0313 (14)0.0171 (12)0.0368 (15)0.0002 (10)0.0097 (12)0.0079 (10)
C250.0218 (13)0.0278 (14)0.0493 (19)0.0051 (11)0.0119 (13)0.0187 (13)
N20.0209 (10)0.0148 (9)0.0200 (10)0.0002 (8)0.0038 (8)0.0053 (8)
C260.0117 (10)0.0164 (10)0.0117 (10)0.0038 (8)0.0024 (8)0.0004 (8)
Geometric parameters (Å, º) top
Zn1—O51.9802 (15)C4—O141.371 (2)
Zn1—O71.9867 (14)C4—C26ii1.442 (3)
Zn1—O92.0213 (16)C3—C231.418 (3)
Zn1—O62.1230 (16)C7—C81.422 (3)
Zn1—O82.1400 (15)C8—C91.363 (3)
Zn1—C112.443 (2)C10—C151.362 (3)
Zn2—O21.9757 (14)C10—O121.370 (2)
Zn2—O11.9795 (14)C10—C91.439 (3)
Zn2—O42.0019 (15)C9—O111.370 (2)
Zn2—O32.0029 (15)C12—C161.355 (3)
Zn2—O102.3669 (17)C12—O131.380 (2)
Zn2—C12.497 (2)C12—C111.468 (3)
O1—C21i1.264 (2)C13—C141.354 (3)
O7—C51.260 (2)C13—O121.378 (2)
O8—C111.262 (3)C13—C21iii1.470 (3)
O2—C51.252 (2)C15—C141.419 (3)
O3—C221.251 (3)C17—C261.360 (3)
O4—C11.274 (3)C17—C161.415 (3)
O5—C211.243 (3)O13—C261.368 (2)
O9—C181.245 (3)C18—N11.315 (3)
O6—C111.261 (3)C20—N11.446 (4)
O10—C11.247 (3)C19—N11.457 (4)
C1—C21.468 (3)C21—O1iv1.264 (2)
C2—C231.354 (3)C21—C13v1.470 (3)
C2—O141.380 (2)C22—N21.315 (3)
C5—C61.468 (3)C24—N21.462 (3)
C6—C71.357 (3)C25—N21.463 (3)
C6—O111.375 (2)C26—C4vi1.442 (3)
C4—C31.356 (3)
O5—Zn1—O789.93 (6)O7—C5—C6114.78 (17)
O5—Zn1—O994.44 (7)C7—C6—O11110.72 (17)
O7—Zn1—O997.13 (7)C7—C6—C5131.63 (19)
O5—Zn1—O6101.61 (7)O11—C6—C5117.64 (17)
O7—Zn1—O6102.42 (6)C3—C4—O14110.90 (18)
O9—Zn1—O6154.57 (6)C3—C4—C26ii131.4 (2)
O5—Zn1—O8135.95 (6)O14—C4—C26ii117.62 (18)
O7—Zn1—O8132.09 (6)C4—C3—C23106.23 (19)
O9—Zn1—O892.69 (6)C6—C7—C8106.54 (18)
O6—Zn1—O862.11 (6)C9—C8—C7106.20 (19)
O5—Zn1—C11122.98 (7)C15—C10—O12110.84 (18)
O7—Zn1—C11120.57 (7)C15—C10—C9132.72 (19)
O9—Zn1—C11123.73 (7)O12—C10—C9116.38 (17)
O6—Zn1—C1131.05 (6)C8—C9—O11110.78 (18)
O8—Zn1—C1131.07 (6)C8—C9—C10133.76 (19)
O2—Zn2—O192.55 (6)O11—C9—C10115.44 (17)
O2—Zn2—O4130.07 (6)C16—C12—O13110.20 (18)
O1—Zn2—O4130.04 (6)C16—C12—C11131.7 (2)
O2—Zn2—O398.27 (6)O13—C12—C11117.83 (18)
O1—Zn2—O3106.28 (6)O6—C11—O8121.35 (19)
O4—Zn2—O393.45 (6)O6—C11—C12117.85 (19)
O2—Zn2—O1093.78 (6)O8—C11—C12120.78 (19)
O1—Zn2—O1098.14 (6)O6—C11—Zn160.31 (11)
O4—Zn2—O1059.99 (6)O8—C11—Zn161.08 (11)
O3—Zn2—O10152.13 (6)C12—C11—Zn1176.25 (15)
O2—Zn2—C1113.43 (6)C14—C13—O12110.42 (18)
O1—Zn2—C1117.20 (7)C14—C13—C21iii131.68 (19)
O4—Zn2—C130.45 (7)O12—C13—C21iii117.85 (17)
O3—Zn2—C1123.35 (7)C10—C15—C14106.06 (19)
O10—Zn2—C129.56 (6)C13—C14—C15106.96 (19)
C21i—O1—Zn2117.51 (13)C9—O11—C6105.77 (15)
C5—O7—Zn1115.68 (13)C10—O12—C13105.71 (15)
C11—O8—Zn187.85 (12)C26—C17—C16106.3 (2)
C5—O2—Zn2138.27 (13)C12—C16—C17107.0 (2)
C22—O3—Zn2123.72 (15)C26—O13—C12105.79 (16)
C1—O4—Zn296.80 (13)O9—C18—N1124.0 (2)
C21—O5—Zn1141.83 (14)C18—N1—C20122.0 (3)
C18—O9—Zn1121.96 (15)C18—N1—C19121.4 (2)
C11—O6—Zn188.64 (13)C20—N1—C19116.5 (3)
C1—O10—Zn281.02 (13)O5—C21—O1iv122.97 (19)
O10—C1—O4122.1 (2)O5—C21—C13v121.95 (18)
O10—C1—C2119.7 (2)O1iv—C21—C13v115.08 (18)
O4—C1—C2118.15 (19)O3—C22—N2123.2 (2)
O10—C1—Zn269.43 (12)C2—C23—C3106.94 (19)
O4—C1—Zn252.75 (10)C4—O14—C2105.67 (16)
C2—C1—Zn2170.80 (16)C22—N2—C24121.3 (2)
C23—C2—O14110.26 (18)C22—N2—C25121.7 (2)
C23—C2—C1132.4 (2)C24—N2—C25116.9 (2)
O14—C2—C1117.22 (18)C17—C26—O13110.75 (18)
O2—C5—O7123.29 (19)C17—C26—C4vi131.1 (2)
O2—C5—C6121.93 (18)O13—C26—C4vi118.20 (18)
Symmetry codes: (i) x+3/2, y+1/2, z; (ii) x+3/2, y+1, z+1/2; (iii) x, y+1/2, z+1/2; (iv) x+3/2, y1/2, z; (v) x, y+1/2, z1/2; (vi) x+3/2, y+1, z1/2.
(3) top
Crystal data top
C36H48Cd2N4O18F(000) = 1064
Mr = 1049.58Dx = 1.620 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 10.9131 (5) ÅCell parameters from 9265 reflections
b = 11.3385 (5) Åθ = 2.8–26.8°
c = 17.4385 (8) ŵ = 1.07 mm1
β = 94.215 (2)°T = 100 K
V = 2151.97 (17) Å3Stick, colourless
Z = 20.56 × 0.14 × 0.13 mm
Data collection top
Bruker APEX-II CCD
diffractometer
4180 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.030
Graphite monochromatorθmax = 26.8°, θmin = 2.3°
φ and ω scansh = 1313
47959 measured reflectionsk = 1414
4573 independent reflectionsl = 2222
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.017Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.041H atoms treated by a mixture of independent and constrained refinement
S = 1.06 w = 1/[σ2(Fo2) + (0.0207P)2 + 1.0353P]
where P = (Fo2 + 2Fc2)/3
4573 reflections(Δ/σ)max = 0.003
367 parametersΔρmax = 0.34 e Å3
0 restraintsΔρmin = 0.39 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.

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 > 2sigma(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 (Å2) top
xyzUiso*/Ueq
Cd10.686197 (8)0.678838 (8)0.080103 (5)0.01004 (4)
C50.47386 (12)0.75271 (12)0.00017 (8)0.0117 (3)
C20.28199 (13)0.90359 (13)0.15359 (8)0.0158 (3)
C40.38866 (12)0.80312 (12)0.06091 (8)0.0121 (3)
C10.24212 (13)0.78988 (12)0.15394 (8)0.0126 (3)
C30.37709 (13)0.91174 (13)0.09301 (8)0.0155 (3)
C60.87643 (12)0.75199 (12)0.17493 (7)0.0109 (3)
O10.47543 (9)0.64243 (9)0.00960 (6)0.0146 (2)
O30.88420 (9)0.65169 (8)0.14489 (6)0.0149 (2)
O20.54526 (9)0.82254 (8)0.03719 (6)0.0161 (2)
O40.78556 (9)0.82024 (8)0.16216 (6)0.0137 (2)
O70.79008 (10)0.76838 (9)0.01862 (6)0.0213 (2)
O60.71321 (10)0.51558 (9)0.00675 (6)0.0176 (2)
O50.60916 (9)0.56931 (9)0.17571 (6)0.0189 (2)
C70.79818 (14)0.87728 (14)0.01605 (9)0.0191 (3)
N10.84592 (13)0.94336 (12)0.06866 (8)0.0252 (3)
C90.85381 (19)1.07125 (15)0.06203 (11)0.0287 (4)
C80.8979 (4)0.8906 (2)0.13447 (16)0.0650 (9)
C100.97720 (12)0.79452 (12)0.22918 (8)0.0116 (3)
O81.06797 (9)0.71548 (8)0.25362 (5)0.01136 (19)
C110.99848 (13)0.90054 (12)0.26351 (8)0.0137 (3)
C121.10773 (14)0.88926 (13)0.31217 (8)0.0158 (3)
C131.14525 (13)0.77565 (12)0.30509 (8)0.0126 (3)
O90.30648 (8)0.72618 (8)0.09784 (5)0.0123 (2)
N20.49931 (13)0.40944 (11)0.20938 (7)0.0214 (3)
C150.52931 (14)0.49254 (13)0.16097 (8)0.0169 (3)
C160.40717 (19)0.32010 (16)0.18717 (12)0.0317 (4)
C170.5642 (2)0.39796 (19)0.28506 (10)0.0356 (4)
C180.82746 (14)0.47257 (15)0.01896 (9)0.0213 (3)
C190.81154 (19)0.4190 (2)0.09733 (12)0.0396 (5)
H80.2527 (16)0.9630 (15)0.1842 (10)0.021 (4)*
H160.4829 (15)0.4893 (14)0.1126 (10)0.016 (4)*
H90.4227 (16)0.9773 (15)0.0765 (10)0.020 (4)*
H20.9492 (16)0.9656 (16)0.2568 (10)0.020 (4)*
H11.1450 (16)0.9467 (16)0.3405 (10)0.023 (5)*
H190.6645 (18)0.4614 (17)0.0064 (11)0.028 (5)*
H60.838 (2)0.912 (2)0.1767 (14)0.054 (7)*
H170.8786 (18)0.5387 (18)0.0205 (11)0.033 (5)*
H70.7702 (17)0.9231 (17)0.0260 (11)0.033 (5)*
H150.342 (2)0.3229 (16)0.2226 (12)0.036 (6)*
H30.936 (2)1.0955 (19)0.0605 (12)0.043 (6)*
H180.8644 (18)0.4132 (18)0.0175 (11)0.035 (5)*
H140.4475 (19)0.242 (2)0.1891 (12)0.043 (6)*
H40.8185 (19)1.0962 (18)0.0170 (12)0.040 (6)*
H130.371 (2)0.3371 (18)0.1341 (13)0.043 (6)*
H50.807 (2)1.106 (2)0.1063 (14)0.052 (7)*
H100.612 (2)0.469 (2)0.2973 (13)0.053 (7)*
H110.504 (2)0.384 (2)0.3221 (13)0.048 (6)*
H200.774 (2)0.473 (2)0.1337 (15)0.066 (8)*
H120.617 (3)0.330 (2)0.2856 (16)0.067 (8)*
H210.896 (2)0.3925 (19)0.1132 (12)0.043 (6)*
H230.899 (2)0.805 (2)0.1285 (15)0.069 (8)*
H220.755 (3)0.354 (3)0.0977 (16)0.079 (9)*
H240.981 (3)0.918 (3)0.1405 (19)0.103 (12)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cd10.00956 (6)0.01042 (6)0.00966 (6)0.00042 (4)0.00252 (4)0.00057 (4)
C50.0087 (6)0.0148 (7)0.0117 (6)0.0017 (5)0.0007 (5)0.0006 (5)
C20.0164 (7)0.0128 (7)0.0174 (7)0.0006 (6)0.0052 (6)0.0029 (6)
C40.0093 (6)0.0128 (7)0.0139 (6)0.0015 (5)0.0021 (5)0.0034 (5)
C10.0122 (7)0.0128 (6)0.0124 (6)0.0032 (5)0.0030 (5)0.0010 (5)
C30.0142 (7)0.0128 (7)0.0187 (7)0.0014 (6)0.0044 (6)0.0008 (6)
C60.0115 (7)0.0119 (6)0.0091 (6)0.0020 (5)0.0010 (5)0.0025 (5)
O10.0145 (5)0.0128 (5)0.0158 (5)0.0004 (4)0.0042 (4)0.0012 (4)
O30.0152 (5)0.0108 (5)0.0178 (5)0.0008 (4)0.0053 (4)0.0031 (4)
O20.0143 (5)0.0154 (5)0.0173 (5)0.0007 (4)0.0068 (4)0.0012 (4)
O40.0130 (5)0.0135 (5)0.0141 (5)0.0025 (4)0.0036 (4)0.0008 (4)
O70.0294 (6)0.0170 (5)0.0185 (5)0.0014 (5)0.0078 (5)0.0016 (4)
O60.0127 (5)0.0155 (5)0.0250 (6)0.0032 (4)0.0048 (4)0.0086 (4)
O50.0203 (5)0.0223 (5)0.0138 (5)0.0036 (4)0.0002 (4)0.0023 (4)
C70.0205 (8)0.0203 (8)0.0172 (7)0.0007 (6)0.0056 (6)0.0001 (6)
N10.0350 (8)0.0188 (7)0.0238 (7)0.0041 (6)0.0158 (6)0.0032 (5)
C90.0360 (10)0.0198 (8)0.0317 (9)0.0021 (7)0.0124 (8)0.0019 (7)
C80.129 (3)0.0255 (11)0.0490 (14)0.0110 (14)0.0613 (17)0.0049 (10)
C100.0112 (7)0.0115 (6)0.0120 (6)0.0019 (5)0.0002 (5)0.0029 (5)
O80.0112 (5)0.0100 (4)0.0121 (5)0.0003 (4)0.0046 (4)0.0011 (4)
C110.0149 (7)0.0108 (7)0.0149 (7)0.0009 (5)0.0032 (5)0.0010 (5)
C120.0177 (7)0.0114 (7)0.0173 (7)0.0019 (6)0.0064 (6)0.0006 (6)
C130.0129 (7)0.0123 (7)0.0120 (6)0.0030 (5)0.0033 (5)0.0008 (5)
O90.0114 (5)0.0107 (5)0.0139 (5)0.0003 (4)0.0058 (4)0.0000 (4)
N20.0275 (7)0.0197 (6)0.0179 (6)0.0013 (5)0.0080 (5)0.0044 (5)
C150.0188 (7)0.0192 (7)0.0130 (7)0.0028 (6)0.0040 (6)0.0023 (6)
C160.0397 (11)0.0216 (9)0.0361 (10)0.0082 (8)0.0195 (9)0.0004 (8)
C170.0501 (12)0.0383 (11)0.0189 (9)0.0069 (10)0.0059 (8)0.0120 (8)
C180.0138 (7)0.0226 (8)0.0278 (8)0.0024 (6)0.0040 (6)0.0053 (7)
C190.0299 (11)0.0588 (14)0.0312 (10)0.0084 (10)0.0103 (8)0.0129 (10)
Geometric parameters (Å, º) top
Cd1—O62.2815 (10)C6—O41.2647 (17)
Cd1—O52.2880 (10)C6—C101.4778 (18)
Cd1—O22.3263 (10)O7—C71.2385 (19)
Cd1—O42.3592 (10)O6—C181.4407 (18)
Cd1—O72.3594 (10)O5—C151.2451 (18)
Cd1—O32.3835 (10)C7—N11.3208 (19)
Cd1—O12.5607 (10)N1—C81.447 (2)
Cd1—C62.6885 (13)N1—C91.457 (2)
Cd1—C52.7484 (13)C10—C111.3552 (19)
C5—O21.2585 (17)C10—O81.3798 (16)
C5—O11.2619 (17)O8—C131.3679 (16)
C5—C41.4725 (19)C11—C121.4175 (19)
C2—C11.361 (2)C12—C131.360 (2)
C2—C31.428 (2)C13—C1ii1.438 (2)
C4—C31.355 (2)N2—C151.3222 (19)
C4—O91.3766 (16)N2—C171.457 (2)
C1—O91.3679 (16)N2—C161.460 (2)
C1—C13i1.438 (2)C18—C191.494 (2)
C6—O31.2576 (17)
O6—Cd1—O592.16 (4)C4—C5—Cd1161.58 (9)
O6—Cd1—O2119.84 (4)C1—C2—C3106.22 (12)
O5—Cd1—O2110.18 (4)C3—C4—O9110.18 (12)
O6—Cd1—O4144.97 (4)C3—C4—C5133.22 (13)
O5—Cd1—O495.97 (4)O9—C4—C5116.47 (12)
O2—Cd1—O489.01 (3)C2—C1—O9110.48 (12)
O6—Cd1—O781.44 (4)C2—C1—C13i135.63 (13)
O5—Cd1—O7170.85 (4)O9—C1—C13i113.73 (12)
O2—Cd1—O778.79 (4)C4—C3—C2106.69 (12)
O4—Cd1—O785.76 (4)O3—C6—O4123.77 (12)
O6—Cd1—O390.63 (4)O3—C6—C10119.47 (12)
O5—Cd1—O387.33 (4)O4—C6—C10116.75 (12)
O2—Cd1—O3142.93 (3)O3—C6—Cd162.44 (7)
O4—Cd1—O355.95 (3)O4—C6—Cd161.34 (7)
O7—Cd1—O386.21 (4)C10—C6—Cd1177.55 (10)
O6—Cd1—O175.44 (3)C5—O1—Cd184.71 (8)
O5—Cd1—O184.10 (3)C6—O3—Cd189.67 (8)
O2—Cd1—O153.78 (3)C5—O2—Cd195.47 (8)
O4—Cd1—O1139.23 (3)C6—O4—Cd190.60 (8)
O7—Cd1—O1100.48 (4)C7—O7—Cd1116.07 (9)
O3—Cd1—O1163.30 (3)C18—O6—Cd1126.84 (9)
O6—Cd1—C6118.00 (4)C15—O5—Cd1121.20 (9)
O5—Cd1—C691.59 (4)O7—C7—N1124.83 (14)
O2—Cd1—C6116.37 (4)C7—N1—C8120.96 (15)
O4—Cd1—C628.06 (4)C7—N1—C9122.25 (14)
O7—Cd1—C685.72 (4)C8—N1—C9116.74 (15)
O3—Cd1—C627.89 (4)C11—C10—O8110.11 (12)
O1—Cd1—C6166.13 (4)C11—C10—C6131.87 (13)
O6—Cd1—C595.77 (4)O8—C10—C6117.99 (12)
O5—Cd1—C5101.26 (4)C13—O8—C10105.83 (10)
O2—Cd1—C527.12 (4)C10—C11—C12107.08 (12)
O4—Cd1—C5115.76 (4)C13—C12—C11106.06 (12)
O7—Cd1—C585.96 (4)C12—C13—O8110.90 (12)
O3—Cd1—C5169.05 (4)C12—C13—C1ii131.25 (13)
O1—Cd1—C527.20 (4)O8—C13—C1ii117.61 (12)
C6—Cd1—C5143.45 (4)C1—O9—C4106.42 (10)
O2—C5—O1123.49 (12)C15—N2—C17121.02 (15)
O2—C5—C4117.53 (12)C15—N2—C16121.55 (14)
O1—C5—C4118.90 (12)C17—N2—C16117.25 (15)
O2—C5—Cd157.41 (7)O5—C15—N2124.66 (14)
O1—C5—Cd168.08 (7)O6—C18—C19112.17 (14)
Symmetry codes: (i) x1, y+3/2, z1/2; (ii) x+1, y+3/2, z+1/2.
(4) top
Crystal data top
C10H16CoN0O12Z = 1
Mr = 387.16F(000) = 199
Triclinic, P1Dx = 1.806 Mg m3
a = 5.5872 (4) ÅMo Kα radiation, λ = 0.71073 Å
b = 6.6969 (5) ÅCell parameters from 4940 reflections
c = 10.5753 (8) Åθ = 3.6–26.7°
α = 77.217 (2)°µ = 1.27 mm1
β = 74.884 (2)°T = 100 K
γ = 70.434 (2)°Stick, colourless
V = 356.02 (5) Å30.48 × 0.22 × 0.14 mm
Data collection top
Bruker APEX-II CCD
diffractometer
1429 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.063
Graphite monochromatorθmax = 26.8°, θmin = 3.6°
φ and ω scansh = 67
6011 measured reflectionsk = 88
1495 independent reflectionsl = 1313
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.040Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.111H atoms treated by a mixture of independent and constrained refinement
S = 1.07 w = 1/[σ2(Fo2) + (0.0699P)2 + 0.2561P]
where P = (Fo2 + 2Fc2)/3
1495 reflections(Δ/σ)max < 0.001
106 parametersΔρmax = 0.90 e Å3
0 restraintsΔρmin = 1.37 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.

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 > 2sigma(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 (Å2) top
xyzUiso*/Ueq
Co10.00000.50000.50000.00736 (19)
O20.2337 (3)0.2082 (2)0.44019 (16)0.0121 (4)
H2A0.22740.08920.49620.015*
H2B0.40480.17890.42250.015*
O40.2831 (3)0.6562 (3)0.39961 (16)0.0116 (4)
H4A0.46540.60280.38330.014*
H4B0.25320.70990.32930.014*
O60.3583 (3)0.5383 (2)0.12408 (16)0.0088 (4)
O120.0168 (3)0.8094 (2)0.20648 (16)0.0107 (4)
O300.1630 (3)0.5560 (3)0.33082 (16)0.0095 (4)
C20.4284 (4)0.5688 (3)0.0051 (2)0.0095 (5)
C40.3436 (5)0.7259 (4)0.0807 (2)0.0115 (5)
H40.36850.77570.16710.014*
C50.2092 (5)0.7988 (3)0.0121 (2)0.0109 (5)
H50.12820.90590.04480.013*
C60.2221 (4)0.6815 (3)0.1107 (2)0.0089 (4)
C70.1156 (4)0.6828 (3)0.2240 (2)0.0080 (4)
O220.7561 (3)0.1388 (3)0.35646 (17)0.0140 (4)
H22A0.80200.23760.35650.017*
H22B0.81430.04870.30100.017*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.0059 (3)0.0105 (3)0.0053 (3)0.00335 (17)0.00016 (17)0.00009 (16)
O20.0096 (8)0.0122 (8)0.0115 (8)0.0020 (6)0.0007 (6)0.0007 (6)
O40.0094 (8)0.0172 (8)0.0071 (8)0.0063 (6)0.0004 (6)0.0027 (6)
O60.0091 (8)0.0118 (7)0.0063 (8)0.0047 (6)0.0011 (6)0.0007 (6)
O120.0120 (8)0.0118 (8)0.0100 (8)0.0066 (6)0.0019 (6)0.0006 (6)
O300.0087 (8)0.0131 (8)0.0072 (8)0.0054 (6)0.0014 (6)0.0007 (6)
C20.0075 (10)0.0126 (10)0.0077 (11)0.0013 (9)0.0009 (8)0.0039 (8)
C40.0130 (11)0.0128 (11)0.0086 (11)0.0035 (9)0.0033 (9)0.0003 (8)
C50.0127 (11)0.0112 (10)0.0091 (11)0.0047 (9)0.0021 (9)0.0001 (8)
C60.0074 (10)0.0094 (10)0.0098 (11)0.0031 (8)0.0007 (8)0.0016 (8)
C70.0057 (10)0.0095 (10)0.0063 (10)0.0008 (8)0.0011 (8)0.0011 (8)
O220.0144 (9)0.0122 (8)0.0160 (9)0.0065 (7)0.0014 (7)0.0045 (7)
Geometric parameters (Å, º) top
Co1—O2i2.0812 (16)O12—C71.257 (3)
Co1—O22.0812 (16)O30—C71.279 (3)
Co1—O4i2.1130 (16)C2—C41.357 (3)
Co1—O42.1130 (16)C2—C2ii1.443 (4)
Co1—O30i2.1200 (16)C4—C51.420 (3)
Co1—O302.1200 (16)C4—H40.9300
O2—H2A0.8864C5—C61.359 (3)
O2—H2B0.8857C5—H50.9300
O4—H4A0.9418C6—C71.473 (3)
O4—H4B0.7852O22—H22A0.7856
O6—C21.367 (3)O22—H22B0.8603
O6—C61.375 (3)
O2i—Co1—O2180.0H4A—O4—H4B103.5
O2i—Co1—O4i92.55 (6)C2—O6—C6105.65 (17)
O2—Co1—O4i87.45 (6)C7—O30—Co1125.83 (14)
O2i—Co1—O487.45 (6)C4—C2—O6111.12 (19)
O2—Co1—O492.55 (6)C4—C2—C2ii133.3 (3)
O4i—Co1—O4180.0O6—C2—C2ii115.6 (2)
O2i—Co1—O30i86.98 (6)C2—C4—C5106.2 (2)
O2—Co1—O30i93.02 (6)C2—C4—H4126.9
O4i—Co1—O30i93.29 (6)C5—C4—H4126.9
O4—Co1—O30i86.71 (6)C6—C5—C4106.6 (2)
O2i—Co1—O3093.02 (6)C6—C5—H5126.7
O2—Co1—O3086.98 (6)C4—C5—H5126.7
O4i—Co1—O3086.71 (6)C5—C6—O6110.50 (19)
O4—Co1—O3093.29 (6)C5—C6—C7131.4 (2)
O30i—Co1—O30180.0000 (10)O6—C6—C7118.11 (19)
Co1—O2—H2A118.3O12—C7—O30125.5 (2)
Co1—O2—H2B120.1O12—C7—C6116.4 (2)
H2A—O2—H2B96.2O30—C7—C6118.14 (19)
Co1—O4—H4A130.0H22A—O22—H22B128.5
Co1—O4—H4B108.1
O2i—Co1—O30—C775.44 (18)C4—C5—C6—O60.2 (3)
O2—Co1—O30—C7104.56 (18)C4—C5—C6—C7178.9 (2)
O4i—Co1—O30—C7167.82 (18)C2—O6—C6—C50.5 (2)
O4—Co1—O30—C712.18 (18)C2—O6—C6—C7178.78 (18)
O30i—Co1—O30—C73E1 (10)Co1—O30—C7—O126.9 (3)
C6—O6—C2—C40.6 (2)Co1—O30—C7—C6172.65 (14)
C6—O6—C2—C2ii178.9 (2)C5—C6—C7—O121.9 (4)
O6—C2—C4—C50.5 (3)O6—C6—C7—O12177.18 (18)
C2ii—C2—C4—C5178.9 (3)C5—C6—C7—O30178.5 (2)
C2—C4—C5—C60.1 (3)O6—C6—C7—O302.4 (3)
Symmetry codes: (i) x, y+1, z+1; (ii) x1, y+1, z.
 

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