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The title complex, [Co(H2O)6](C10H9O5)2·3H2O, consists of [Co(H2O)6]2+ cations and 2-(4-carboxyl­atophen­oxy)pro­pionate anions along with uncoordinated water mol­ecules. The Co atoms, which each lie on a center of symmetry, have octa­hedral coordination. The cations and anions are linked by O—H...O hydrogen bonds into a three-dimensional supra­molecular framework.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806055188/ng2186sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806055188/ng2186Isup2.hkl
Contains datablock I

CCDC reference: 636754

Key indicators

  • Single-crystal X-ray study
  • T = 295 K
  • Mean [sigma](C-C) = 0.002 Å
  • Disorder in solvent or counterion
  • R factor = 0.033
  • wR factor = 0.100
  • Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT430_ALERT_2_B Short Inter D...A Contact O7W .. O9 .. 2.72 Ang.
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Co1 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for Co2 PLAT302_ALERT_4_C Anion/Solvent Disorder ......................... 6.00 Perc. PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... >O7W PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O7W' PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 17 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 7 O
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C40 H68 Co2 O38 Atom count from _chemical_formula_moiety:C40 H72 Co2 O38
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: RAPID-AUTO (Rigaku, 1998); cell refinement: RAPID-AUTO; data reduction: CrystalStructure (Rigaku/MSC, 2002); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: SHELXL97.

Bis[hexaaquacobalt(II)] tetrakis[2-(4-carboxyphenoxy)propionate] hexahydrate top
Crystal data top
[Co(H2O)6](C10H9O5)2·3H2OF(000) = 1332
Mr = 637.40Dx = 1.461 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 29826 reflections
a = 8.0171 (16) Åθ = 3.0–27.4°
b = 13.288 (3) ŵ = 0.67 mm1
c = 27.352 (6) ÅT = 295 K
β = 95.99 (3)°Prism, pink
V = 2898.0 (10) Å30.36 × 0.28 × 0.19 mm
Z = 4
Data collection top
Rigaku R-AXIS RAPID
diffractometer
6615 independent reflections
Radiation source: fine-focus sealed tube5127 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.031
Detector resolution: 10.000 pixels mm-1θmax = 27.5°, θmin = 3.0°
ω scansh = 109
Absorption correction: multi-scan
(ABSCOR; Higashi, 1995)
k = 1717
Tmin = 0.794, Tmax = 0.883l = 3535
45283 measured reflections
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)] = 0.033Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.100H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.0551P)2 + 0.6509P]
where P = (Fo2 + 2Fc2)/3
6615 reflections(Δ/σ)max = 0.001
424 parametersΔρmax = 0.44 e Å3
26 restraintsΔρmin = 0.38 e Å3
Special details top

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

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

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Co10.50000.50000.50000.02788 (9)
Co20.00000.00000.50000.03835 (10)
O1W0.46947 (15)0.42061 (9)0.56441 (4)0.0389 (3)
H1W10.5631 (16)0.4146 (15)0.5814 (7)0.058*
H1W20.421 (2)0.3650 (10)0.5625 (8)0.058*
O2W0.68712 (17)0.58142 (11)0.54118 (4)0.0480 (3)
H2W10.753 (2)0.6124 (17)0.5266 (6)0.072*
H2W20.694 (3)0.5882 (18)0.5710 (3)0.072*
O3W0.30891 (18)0.59848 (10)0.51513 (5)0.0489 (3)
H3W10.258 (3)0.6190 (16)0.4894 (5)0.073*
H3W20.327 (3)0.6422 (13)0.5365 (6)0.073*
O4W0.0126 (3)0.12481 (12)0.54528 (6)0.0777 (5)
H4W10.067 (4)0.123 (2)0.5726 (6)0.117*
H4W20.021 (4)0.1811 (12)0.5368 (10)0.117*
O5W0.25825 (17)0.01272 (11)0.51314 (6)0.0564 (4)
H5W10.312 (3)0.0412 (10)0.5133 (10)0.085*
H5W20.309 (3)0.0619 (11)0.5042 (10)0.085*
O6W0.02801 (16)0.09698 (10)0.55941 (5)0.0455 (3)
H6W10.0582 (19)0.1052 (16)0.5789 (7)0.068*
H6W20.088 (2)0.1471 (12)0.5561 (8)0.068*
O8W0.0985 (2)0.24011 (12)0.91176 (5)0.0609 (4)
H8W10.016 (2)0.2162 (19)0.8953 (8)0.091*
H8W20.156 (3)0.2765 (18)0.8952 (8)0.091*
O9W0.87189 (16)0.71247 (10)0.49215 (4)0.0418 (3)
H9W10.7971 (19)0.7430 (16)0.4735 (6)0.063*
H9W20.9460 (19)0.6929 (16)0.4747 (6)0.063*
O10.19604 (17)0.02684 (9)0.80385 (4)0.0432 (3)
H1000.221 (3)0.0105 (15)0.8259 (7)0.065*
O20.18372 (18)0.14195 (9)0.86315 (4)0.0485 (3)
O30.02470 (14)0.40917 (8)0.68850 (4)0.0325 (2)
O40.12075 (15)0.32308 (10)0.56783 (4)0.0437 (3)
O50.25448 (13)0.39864 (9)0.62510 (4)0.0358 (3)
O60.32756 (19)0.49657 (9)0.80957 (5)0.0457 (3)
H2000.297 (3)0.5334 (16)0.8304 (7)0.069*
O70.28863 (16)0.37886 (9)0.86505 (4)0.0419 (3)
O80.51164 (14)0.11239 (8)0.69070 (4)0.0345 (2)
O90.38588 (15)0.21256 (10)0.57172 (4)0.0450 (3)
O100.23928 (13)0.13195 (9)0.62413 (4)0.0352 (2)
C10.1707 (2)0.11835 (12)0.82046 (6)0.0324 (3)
C20.12372 (19)0.19196 (11)0.78360 (5)0.0299 (3)
C30.1190 (2)0.29426 (12)0.79559 (5)0.0344 (3)
H30.14890.31500.82600.041*
C40.0708 (2)0.36449 (12)0.76302 (5)0.0332 (3)
H40.06820.43240.77130.040*
C50.02582 (18)0.33347 (11)0.71751 (5)0.0279 (3)
C60.0324 (2)0.23220 (12)0.70465 (5)0.0333 (3)
H60.00430.21160.67410.040*
C70.0814 (2)0.16232 (12)0.73794 (6)0.0334 (3)
H70.08590.09450.72950.040*
C80.04443 (19)0.38881 (12)0.63805 (5)0.0317 (3)
H80.12120.33210.63550.038*
C90.1186 (3)0.48452 (15)0.61865 (7)0.0486 (5)
H9A0.04420.53990.62240.073*
H9B0.13320.47610.58450.073*
H9C0.22530.49790.63680.073*
C100.12394 (19)0.36765 (11)0.60823 (5)0.0300 (3)
C110.3269 (2)0.40249 (12)0.82428 (6)0.0327 (3)
C120.37600 (19)0.32920 (12)0.78785 (5)0.0308 (3)
C130.3772 (2)0.22688 (12)0.79911 (6)0.0370 (4)
H130.34760.20590.82950.044*
C140.4215 (2)0.15685 (12)0.76599 (6)0.0361 (4)
H140.42170.08880.77390.043*
C150.46627 (19)0.18808 (11)0.72048 (5)0.0300 (3)
C160.4655 (2)0.28963 (12)0.70848 (6)0.0348 (3)
H160.49510.31060.67810.042*
C170.4199 (2)0.35953 (12)0.74239 (6)0.0341 (3)
H170.41870.42760.73450.041*
C180.53868 (19)0.13535 (12)0.64105 (5)0.0320 (3)
H180.61900.19080.64040.038*
C190.6112 (3)0.03980 (15)0.62085 (7)0.0487 (5)
H19A0.71300.02210.64060.073*
H19B0.63470.05110.58760.073*
H19C0.53170.01400.62160.073*
C200.37440 (19)0.16239 (11)0.61034 (5)0.0296 (3)
O7W0.4821 (3)0.14483 (15)0.51003 (8)0.0608 (6)0.783 (4)
O7W'0.3770 (12)0.1610 (6)0.4981 (3)0.0608 (6)0.217 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Co10.03311 (16)0.02658 (15)0.02365 (15)0.00145 (11)0.00159 (11)0.00044 (11)
Co20.04031 (18)0.03617 (18)0.03614 (18)0.00869 (13)0.00758 (14)0.00263 (13)
O1W0.0384 (6)0.0414 (7)0.0358 (6)0.0069 (5)0.0012 (5)0.0097 (5)
O2W0.0592 (8)0.0591 (8)0.0262 (6)0.0273 (6)0.0062 (6)0.0050 (6)
O3W0.0582 (8)0.0517 (8)0.0353 (7)0.0182 (6)0.0028 (6)0.0071 (6)
O4W0.1246 (15)0.0476 (9)0.0525 (9)0.0275 (9)0.0307 (9)0.0134 (7)
O5W0.0432 (7)0.0509 (8)0.0732 (10)0.0074 (6)0.0035 (7)0.0088 (8)
O6W0.0416 (7)0.0471 (7)0.0463 (7)0.0042 (6)0.0028 (6)0.0020 (6)
O8W0.0798 (10)0.0634 (9)0.0378 (7)0.0279 (8)0.0011 (7)0.0110 (6)
O9W0.0469 (7)0.0405 (7)0.0394 (6)0.0009 (5)0.0114 (5)0.0025 (5)
O10.0660 (8)0.0324 (6)0.0328 (6)0.0123 (6)0.0125 (6)0.0013 (5)
O20.0803 (9)0.0410 (7)0.0251 (6)0.0124 (6)0.0094 (6)0.0010 (5)
O30.0427 (6)0.0301 (5)0.0249 (5)0.0046 (5)0.0043 (4)0.0023 (4)
O40.0495 (7)0.0540 (8)0.0273 (6)0.0134 (6)0.0029 (5)0.0083 (5)
O50.0358 (6)0.0416 (6)0.0301 (5)0.0069 (5)0.0036 (5)0.0046 (5)
O60.0717 (9)0.0297 (6)0.0397 (7)0.0046 (6)0.0242 (6)0.0010 (5)
O70.0603 (8)0.0402 (6)0.0267 (6)0.0024 (6)0.0106 (5)0.0011 (5)
O80.0469 (6)0.0310 (6)0.0256 (5)0.0059 (5)0.0044 (5)0.0014 (4)
O90.0496 (7)0.0512 (7)0.0343 (6)0.0068 (6)0.0044 (5)0.0146 (5)
O100.0354 (6)0.0384 (6)0.0321 (6)0.0036 (5)0.0052 (5)0.0027 (5)
C10.0371 (8)0.0327 (8)0.0271 (7)0.0041 (6)0.0018 (6)0.0024 (6)
C20.0356 (8)0.0295 (7)0.0244 (7)0.0028 (6)0.0013 (6)0.0015 (6)
C30.0486 (9)0.0329 (8)0.0220 (7)0.0004 (7)0.0056 (6)0.0030 (6)
C40.0466 (9)0.0262 (7)0.0265 (7)0.0020 (6)0.0017 (7)0.0022 (6)
C50.0309 (7)0.0288 (7)0.0236 (7)0.0013 (6)0.0004 (6)0.0046 (6)
C60.0444 (9)0.0310 (8)0.0256 (7)0.0024 (7)0.0082 (6)0.0010 (6)
C70.0442 (9)0.0269 (7)0.0295 (8)0.0002 (6)0.0059 (7)0.0003 (6)
C80.0345 (8)0.0352 (8)0.0262 (7)0.0020 (6)0.0072 (6)0.0027 (6)
C90.0554 (11)0.0512 (11)0.0419 (10)0.0143 (9)0.0171 (9)0.0054 (8)
C100.0386 (8)0.0283 (7)0.0236 (7)0.0051 (6)0.0055 (6)0.0025 (6)
C110.0366 (8)0.0330 (8)0.0283 (7)0.0005 (6)0.0024 (6)0.0005 (6)
C120.0344 (8)0.0315 (8)0.0263 (7)0.0011 (6)0.0025 (6)0.0005 (6)
C130.0518 (10)0.0337 (8)0.0263 (7)0.0024 (7)0.0084 (7)0.0046 (6)
C140.0507 (10)0.0284 (8)0.0297 (8)0.0043 (7)0.0059 (7)0.0038 (6)
C150.0329 (7)0.0310 (8)0.0255 (7)0.0024 (6)0.0003 (6)0.0022 (6)
C160.0468 (9)0.0324 (8)0.0262 (7)0.0018 (7)0.0089 (7)0.0016 (6)
C170.0453 (9)0.0270 (7)0.0305 (8)0.0020 (7)0.0065 (7)0.0014 (6)
C180.0357 (8)0.0342 (8)0.0268 (7)0.0008 (6)0.0060 (6)0.0014 (6)
C190.0558 (11)0.0512 (11)0.0409 (10)0.0180 (9)0.0140 (8)0.0042 (8)
C200.0392 (8)0.0252 (7)0.0250 (7)0.0011 (6)0.0063 (6)0.0028 (6)
O7W0.0702 (16)0.0526 (11)0.0626 (12)0.0025 (11)0.0214 (12)0.0016 (9)
O7W'0.0702 (16)0.0526 (11)0.0626 (12)0.0025 (11)0.0214 (12)0.0016 (9)
Geometric parameters (Å, º) top
Co1—O2W2.0825 (13)O8—C151.3674 (18)
Co1—O2Wi2.0825 (13)O8—C181.4302 (18)
Co1—O3W2.0888 (13)O9—C201.2607 (18)
Co1—O3Wi2.0888 (13)O10—C201.2508 (19)
Co1—O1Wi2.0897 (12)C1—C21.481 (2)
Co1—O1W2.0897 (12)C2—C71.385 (2)
Co2—O4Wii2.0661 (15)C2—C31.398 (2)
Co2—O4W2.0661 (15)C3—C41.373 (2)
Co2—O5Wii2.0710 (14)C3—H30.9300
Co2—O5W2.0710 (14)C4—C51.394 (2)
Co2—O6W2.1042 (14)C4—H40.9300
Co2—O6Wii2.1042 (14)C5—C61.391 (2)
O1W—H1W10.844 (9)C6—C71.386 (2)
O1W—H1W20.834 (9)C6—H60.9300
O2W—H2W10.809 (9)C7—H70.9300
O2W—H2W20.817 (9)C8—C91.523 (2)
O3W—H3W10.823 (9)C8—C101.529 (2)
O3W—H3W20.826 (9)C8—H80.9800
O4W—H4W10.826 (10)C9—H9A0.9600
O4W—H4W20.820 (10)C9—H9B0.9600
O5W—H5W10.835 (9)C9—H9C0.9600
O5W—H5W20.821 (19)C11—C121.476 (2)
O6W—H6W10.835 (9)C12—C171.387 (2)
O6W—H6W20.821 (9)C12—C131.394 (2)
O8W—H8W10.824 (19)C13—C141.371 (2)
O8W—H8W20.83 (2)C13—H130.9300
O9W—H9W10.848 (9)C14—C151.394 (2)
O9W—H9W20.841 (9)C14—H140.9300
O1—C11.306 (2)C15—C161.389 (2)
O1—H1000.822 (10)C16—C171.388 (2)
O2—C11.2239 (19)C16—H160.9300
O3—C51.3685 (17)C17—H170.9300
O3—C81.4310 (18)C18—C191.524 (2)
O4—C101.2562 (18)C18—C201.529 (2)
O5—C101.2565 (18)C18—H180.9800
O6—C111.313 (2)C19—H19A0.9600
O6—H2000.807 (10)C19—H19B0.9600
O7—C111.2280 (19)C19—H19C0.9600
O2W—Co1—O2Wi180.00 (7)C3—C4—C5119.66 (14)
O2W—Co1—O3W93.97 (6)C3—C4—H4120.2
O2Wi—Co1—O3W86.03 (6)C5—C4—H4120.2
O2W—Co1—O3Wi86.03 (6)O3—C5—C6124.78 (13)
O2Wi—Co1—O3Wi93.97 (6)O3—C5—C4114.85 (13)
O3W—Co1—O3Wi180.00 (7)C6—C5—C4120.37 (13)
O2W—Co1—O1Wi93.01 (5)C7—C6—C5119.21 (14)
O2Wi—Co1—O1Wi86.99 (5)C7—C6—H6120.4
O3W—Co1—O1Wi90.21 (6)C5—C6—H6120.4
O3Wi—Co1—O1Wi89.79 (6)C2—C7—C6120.99 (14)
O2W—Co1—O1W86.99 (5)C2—C7—H7119.5
O2Wi—Co1—O1W93.01 (5)C6—C7—H7119.5
O3W—Co1—O1W89.79 (6)O3—C8—C9105.35 (13)
O3Wi—Co1—O1W90.21 (6)O3—C8—C10111.66 (12)
O1Wi—Co1—O1W180.0C9—C8—C10108.84 (14)
O4Wii—Co2—O4W180.0O3—C8—H8110.3
O4Wii—Co2—O5Wii88.63 (8)C9—C8—H8110.3
O4W—Co2—O5Wii91.37 (8)C10—C8—H8110.3
O4Wii—Co2—O5W91.37 (8)C8—C9—H9A109.5
O4W—Co2—O5W88.63 (8)C8—C9—H9B109.5
O5Wii—Co2—O5W180.00 (10)H9A—C9—H9B109.5
O4Wii—Co2—O6W88.21 (7)C8—C9—H9C109.5
O4W—Co2—O6W91.79 (7)H9A—C9—H9C109.5
O5Wii—Co2—O6W89.92 (6)H9B—C9—H9C109.5
O5W—Co2—O6W90.08 (6)O4—C10—O5124.87 (15)
O4Wii—Co2—O6Wii91.79 (7)O4—C10—C8117.27 (13)
O4W—Co2—O6Wii88.21 (7)O5—C10—C8117.82 (13)
O5Wii—Co2—O6Wii90.08 (6)O7—C11—O6122.07 (15)
O5W—Co2—O6Wii89.92 (6)O7—C11—C12123.63 (15)
O6W—Co2—O6Wii180.0O6—C11—C12114.29 (13)
Co1—O1W—H1W1109.6 (15)C17—C12—C13119.01 (14)
Co1—O1W—H1W2119.3 (15)C17—C12—C11121.60 (14)
H1W1—O1W—H1W2109.4 (14)C13—C12—C11119.39 (14)
Co1—O2W—H2W1118.0 (15)C14—C13—C12120.82 (15)
Co1—O2W—H2W2124.4 (15)C14—C13—H13119.6
H2W1—O2W—H2W2117.4 (16)C12—C13—H13119.6
Co1—O3W—H3W1110.3 (16)C13—C14—C15119.76 (15)
Co1—O3W—H3W2120.1 (16)C13—C14—H14120.1
H3W1—O3W—H3W2114.0 (15)C15—C14—H14120.1
Co2—O4W—H4W1120 (2)O8—C15—C16124.68 (14)
Co2—O4W—H4W2125 (2)O8—C15—C14114.97 (13)
H4W1—O4W—H4W2114.3 (17)C16—C15—C14120.33 (14)
Co2—O5W—H5W1115.8 (17)C17—C16—C15119.17 (14)
Co2—O5W—H5W2122.1 (17)C17—C16—H16120.4
H5W1—O5W—H5W2114.5 (16)C15—C16—H16120.4
Co2—O6W—H6W1115.2 (15)C12—C17—C16120.90 (15)
Co2—O6W—H6W2121.3 (16)C12—C17—H17119.5
H6W1—O6W—H6W2113.6 (15)C16—C17—H17119.5
H8W1—O8W—H8W2112.7 (16)O8—C18—C19105.54 (13)
H9W1—O9W—H9W2107.7 (13)O8—C18—C20111.37 (12)
C1—O1—H100110.3 (17)C19—C18—C20109.63 (13)
C5—O3—C8119.30 (12)O8—C18—H18110.1
C11—O6—H200110.5 (19)C19—C18—H18110.1
C15—O8—C18119.00 (12)C20—C18—H18110.1
O2—C1—O1123.00 (14)C18—C19—H19A109.5
O2—C1—C2122.22 (14)C18—C19—H19B109.5
O1—C1—C2114.78 (13)H19A—C19—H19B109.5
C7—C2—C3119.01 (14)C18—C19—H19C109.5
C7—C2—C1121.98 (14)H19A—C19—H19C109.5
C3—C2—C1119.00 (14)H19B—C19—H19C109.5
C4—C3—C2120.74 (14)O10—C20—O9124.40 (15)
C4—C3—H3119.6O10—C20—C18118.80 (13)
C2—C3—H3119.6O9—C20—C18116.78 (13)
O2—C1—C2—C7168.80 (16)O7—C11—C12—C17179.34 (16)
O1—C1—C2—C710.8 (2)O6—C11—C12—C170.5 (2)
O2—C1—C2—C310.0 (2)O7—C11—C12—C131.2 (2)
O1—C1—C2—C3170.33 (15)O6—C11—C12—C13178.97 (16)
C7—C2—C3—C41.0 (2)C17—C12—C13—C140.2 (3)
C1—C2—C3—C4177.88 (15)C11—C12—C13—C14179.71 (15)
C2—C3—C4—C50.1 (2)C12—C13—C14—C150.1 (3)
C8—O3—C5—C611.9 (2)C18—O8—C15—C169.1 (2)
C8—O3—C5—C4168.78 (13)C18—O8—C15—C14172.03 (13)
C3—C4—C5—O3178.21 (14)C13—C14—C15—O8178.66 (15)
C3—C4—C5—C61.2 (2)C13—C14—C15—C160.3 (2)
O3—C5—C6—C7178.17 (14)O8—C15—C16—C17178.73 (14)
C4—C5—C6—C71.1 (2)C14—C15—C16—C170.1 (2)
C3—C2—C7—C61.0 (2)C13—C12—C17—C160.4 (2)
C1—C2—C7—C6177.82 (15)C11—C12—C17—C16179.88 (15)
C5—C6—C7—C20.0 (2)C15—C16—C17—C120.2 (2)
C5—O3—C8—C9174.08 (14)C15—O8—C18—C19171.94 (14)
C5—O3—C8—C1067.93 (17)C15—O8—C18—C2069.16 (17)
O3—C8—C10—O4161.32 (13)O8—C18—C20—O1022.72 (19)
C9—C8—C10—O482.80 (18)C19—C18—C20—O1093.70 (17)
O3—C8—C10—O520.78 (19)O8—C18—C20—O9158.94 (13)
C9—C8—C10—O595.10 (17)C19—C18—C20—O984.63 (18)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x, y, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O1W—H1W1···O5iii0.84 (1)1.80 (1)2.6404 (18)172 (2)
O1W—H1W2···O90.83 (1)2.06 (1)2.8566 (18)159 (2)
O2W—H2W1···O9W0.81 (1)1.94 (1)2.7277 (18)166 (2)
O2W—H2W2···O2iv0.82 (1)1.95 (1)2.7405 (17)164 (2)
O3W—H3W1···O4v0.82 (1)1.97 (1)2.7921 (18)174 (2)
O3W—H3W2···O8Wiv0.83 (1)1.97 (1)2.790 (2)172 (2)
O4W—H4W1···O7vi0.83 (1)1.96 (1)2.782 (2)176 (3)
O4W—H4W2···O9Wvii0.82 (1)2.00 (1)2.778 (2)157 (3)
O6W—H6W1···O100.84 (1)1.84 (1)2.6740 (19)175 (2)
O6W—H6W2···O40.82 (1)2.38 (2)3.1094 (19)149 (2)
O8W—H8W1···O20.82 (2)2.00 (2)2.821 (2)171 (2)
O8W—H8W2···O70.83 (2)1.96 (1)2.7860 (19)170 (3)
O9W—H9W1···O9i0.85 (1)1.91 (1)2.7497 (19)169 (2)
O9W—H9W2···O4i0.84 (1)1.92 (1)2.7531 (18)168 (2)
O1—H100···O5viii0.82 (1)1.83 (1)2.6452 (16)172 (3)
O6—H200···O10iv0.81 (1)1.85 (1)2.6485 (16)170 (3)
Symmetry codes: (i) x+1, y+1, z+1; (iii) x+1, y, z; (iv) x+1/2, y+1/2, z+3/2; (v) x, y+1, z+1; (vi) x+1/2, y1/2, z+3/2; (vii) x1, y1, z; (viii) x1/2, y1/2, z+3/2.
 

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