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The title compound, C17H14O5, a flavone, was isolated from the rhizomes of Kaempferia parviflora. There are two crystallographically independent mol­ecules in the asymmetric unit. The mol­ecular structure is stabilized by intra­molecular O—H...O and C—H...O hydrogen bonds. C—H...O inter­molecular hydrogen bonds and π–π stacking inter­actions link the mol­ecules into a network.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805026991/ci6644sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805026991/ci6644Isup2.hkl
Contains datablock I

CCDC reference: 285505

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.045
  • wR factor = 0.142
  • Data-to-parameter ratio = 24.7

checkCIF/PLATON results

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Alert level C PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT432_ALERT_2_C Short Inter X...Y Contact O4B .. C17A .. 2.99 Ang. PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 12
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 1 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: APEX2 (Bruker, 2005); cell refinement: APEX2; data reduction: SAINT (Bruker, 2005); program(s) used to solve structure: SHELXTL (Sheldrick, 1998); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL and PLATON (Spek, 2003).

5-Hydroxy-3,7-dimethoxy-2-phenyl-4H-1-benzopyran-4-one top
Crystal data top
C17H14O5F(000) = 1248
Mr = 298.28Dx = 1.464 Mg m3
Monoclinic, P21/cMelting point = 419–421 K
Hall symbol: -P 2ybcMo Kα radiation, λ = 0.71073 Å
a = 20.0802 (3) ÅCell parameters from 9804 reflections
b = 7.1360 (1) Åθ = 1.0–1.0°
c = 20.7415 (3) ŵ = 0.11 mm1
β = 114.399 (1)°T = 100 K
V = 2706.66 (7) Å3Block, pale yellow
Z = 80.51 × 0.30 × 0.20 mm
Data collection top
Bruker SMART APEX2 CCD area-detector
diffractometer
9804 independent reflections
Radiation source: fine-focus sealed tube7907 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.021
Detector resolution: 8.33 pixels mm-1θmax = 32.5°, θmin = 2.0°
ω scansh = 2930
Absorption correction: multi-scan
(SADABS; Bruker, 2005)
k = 106
Tmin = 0.962, Tmax = 0.979l = 3131
28245 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)] = 0.045Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.142H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.0806P)2 + 1.0297P]
where P = (Fo2 + 2Fc2)/3
9804 reflections(Δ/σ)max = 0.001
397 parametersΔρmax = 0.52 e Å3
0 restraintsΔρmin = 0.43 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*/Ueq
O1A0.23096 (4)0.73558 (11)0.32937 (4)0.01427 (14)
O2A0.04787 (4)0.71848 (11)0.32289 (4)0.01608 (14)
O3A0.13211 (4)0.79743 (12)0.46488 (4)0.01758 (15)
O4A0.26066 (4)0.83451 (13)0.56868 (4)0.02054 (16)
H4AA0.21590.82800.54920.031*
O5A0.46550 (4)0.80739 (13)0.50779 (4)0.01923 (16)
C1A0.15126 (5)0.78892 (14)0.18720 (5)0.01478 (17)
H1AA0.19330.86050.20930.018*
C2A0.11751 (6)0.77999 (15)0.11376 (5)0.01693 (18)
H2AA0.13640.84780.08680.020*
C3A0.05539 (6)0.66960 (16)0.08042 (5)0.01783 (19)
H3AA0.03270.66420.03130.021*
C4A0.02714 (6)0.56710 (15)0.12074 (5)0.01684 (18)
H4AB0.01370.49150.09840.020*
C5A0.06002 (5)0.57794 (14)0.19427 (5)0.01468 (17)
H5AA0.04080.51060.22100.018*
C6A0.12205 (5)0.69013 (14)0.22807 (5)0.01289 (16)
C7A0.15718 (5)0.71136 (14)0.30562 (5)0.01253 (16)
C8A0.12277 (5)0.72263 (14)0.35005 (5)0.01284 (16)
C9A0.16340 (5)0.76804 (14)0.42448 (5)0.01322 (17)
C10A0.24150 (5)0.78152 (14)0.44810 (5)0.01276 (16)
C11A0.28849 (6)0.81541 (14)0.51998 (5)0.01463 (17)
C12A0.36349 (6)0.82574 (15)0.54154 (5)0.01573 (18)
H12A0.39410.84680.58880.019*
C13A0.39275 (5)0.80398 (15)0.49108 (5)0.01505 (18)
C14A0.34802 (5)0.77591 (15)0.41952 (5)0.01535 (18)
H14A0.36770.76510.38620.018*
C15A0.27342 (5)0.76473 (14)0.39977 (5)0.01306 (16)
C16A0.01793 (6)0.57151 (18)0.35082 (6)0.0223 (2)
H16A0.03450.57840.32920.033*
H16B0.03500.58660.40110.033*
H16C0.03330.45190.34070.033*
C17A0.51384 (6)0.85399 (16)0.57926 (5)0.01908 (19)
H17A0.56350.85180.58410.029*
H17B0.50800.76440.61110.029*
H17C0.50230.97700.59040.029*
O1B0.35691 (4)0.17171 (11)0.03079 (4)0.01586 (14)
O2B0.17772 (4)0.13240 (12)0.03289 (4)0.02030 (16)
O3B0.26992 (4)0.07616 (12)0.17386 (4)0.02037 (16)
O4B0.40073 (5)0.02873 (13)0.27064 (4)0.02151 (17)
H4BA0.35600.03540.25320.032*
O5B0.59635 (4)0.08082 (12)0.19663 (4)0.02003 (16)
C1B0.28658 (6)0.19896 (16)0.10820 (5)0.01848 (19)
H1BA0.33550.16350.08660.022*
C2B0.25461 (7)0.23461 (17)0.18055 (6)0.0217 (2)
H2BA0.28220.22330.20700.026*
C3B0.18159 (7)0.28711 (16)0.21341 (6)0.0216 (2)
H3BA0.16010.30990.26190.026*
C4B0.14087 (6)0.30534 (16)0.17357 (6)0.0207 (2)
H4BB0.09210.34150.19550.025*
C5B0.17242 (6)0.26991 (15)0.10106 (6)0.01859 (19)
H5BA0.14460.28210.07490.022*
C6B0.24589 (6)0.21596 (14)0.06753 (5)0.01517 (17)
C7B0.28274 (5)0.17801 (14)0.00927 (5)0.01444 (17)
C8B0.25188 (6)0.14633 (15)0.05595 (5)0.01534 (17)
C9B0.29717 (6)0.10636 (14)0.13014 (5)0.01540 (17)
C10B0.37481 (5)0.10202 (14)0.15005 (5)0.01449 (17)
C11B0.42532 (6)0.06158 (15)0.22013 (5)0.01615 (18)
C12B0.49969 (6)0.05385 (16)0.23759 (5)0.01740 (18)
H12B0.53250.02660.28370.021*
C13B0.52486 (6)0.08777 (15)0.18482 (5)0.01579 (18)
C14B0.47675 (6)0.12737 (15)0.11504 (5)0.01631 (18)
H14B0.49390.14900.08040.020*
C15B0.40281 (5)0.13334 (14)0.09927 (5)0.01441 (17)
C16B0.14432 (7)0.27330 (19)0.06021 (7)0.0257 (2)
H16D0.09250.25300.04120.039*
H16E0.15400.39550.04670.039*
H16F0.16430.26490.11090.039*
C17B0.64994 (6)0.07588 (18)0.26869 (6)0.0225 (2)
H17D0.69800.07110.26940.034*
H17E0.64220.03310.29180.034*
H17F0.64540.18640.29300.034*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O1A0.0109 (3)0.0208 (3)0.0103 (3)0.0014 (3)0.0036 (2)0.0022 (3)
O2A0.0112 (3)0.0203 (3)0.0165 (3)0.0000 (3)0.0054 (2)0.0017 (3)
O3A0.0162 (3)0.0244 (4)0.0146 (3)0.0017 (3)0.0089 (3)0.0000 (3)
O4A0.0170 (3)0.0337 (4)0.0124 (3)0.0007 (3)0.0075 (3)0.0024 (3)
O5A0.0111 (3)0.0299 (4)0.0144 (3)0.0017 (3)0.0029 (2)0.0032 (3)
C1A0.0143 (4)0.0172 (4)0.0139 (4)0.0015 (3)0.0070 (3)0.0013 (3)
C2A0.0185 (4)0.0202 (4)0.0144 (4)0.0001 (4)0.0090 (3)0.0004 (3)
C3A0.0174 (4)0.0229 (5)0.0126 (4)0.0007 (4)0.0057 (3)0.0015 (4)
C4A0.0143 (4)0.0204 (4)0.0145 (4)0.0025 (4)0.0046 (3)0.0034 (3)
C5A0.0141 (4)0.0161 (4)0.0136 (4)0.0014 (3)0.0055 (3)0.0010 (3)
C6A0.0122 (4)0.0147 (4)0.0116 (4)0.0007 (3)0.0047 (3)0.0009 (3)
C7A0.0112 (4)0.0133 (4)0.0126 (4)0.0007 (3)0.0045 (3)0.0005 (3)
C8A0.0119 (4)0.0140 (4)0.0126 (4)0.0003 (3)0.0050 (3)0.0003 (3)
C9A0.0139 (4)0.0130 (4)0.0131 (4)0.0006 (3)0.0059 (3)0.0014 (3)
C10A0.0127 (4)0.0141 (4)0.0115 (4)0.0004 (3)0.0051 (3)0.0001 (3)
C11A0.0162 (4)0.0160 (4)0.0119 (4)0.0004 (3)0.0061 (3)0.0001 (3)
C12A0.0148 (4)0.0191 (4)0.0114 (4)0.0010 (3)0.0036 (3)0.0006 (3)
C13A0.0120 (4)0.0176 (4)0.0144 (4)0.0012 (3)0.0042 (3)0.0007 (3)
C14A0.0120 (4)0.0210 (4)0.0127 (4)0.0018 (3)0.0048 (3)0.0026 (3)
C15A0.0128 (4)0.0148 (4)0.0104 (4)0.0005 (3)0.0036 (3)0.0011 (3)
C16A0.0181 (5)0.0254 (5)0.0242 (5)0.0055 (4)0.0097 (4)0.0015 (4)
C17A0.0145 (4)0.0235 (5)0.0142 (4)0.0024 (4)0.0008 (3)0.0003 (4)
O1B0.0142 (3)0.0206 (3)0.0120 (3)0.0001 (3)0.0047 (2)0.0016 (3)
O2B0.0149 (3)0.0248 (4)0.0210 (3)0.0013 (3)0.0071 (3)0.0001 (3)
O3B0.0202 (4)0.0271 (4)0.0168 (3)0.0043 (3)0.0106 (3)0.0005 (3)
O4B0.0208 (4)0.0317 (4)0.0131 (3)0.0043 (3)0.0081 (3)0.0004 (3)
O5B0.0142 (3)0.0275 (4)0.0168 (3)0.0004 (3)0.0049 (3)0.0016 (3)
C1B0.0186 (4)0.0208 (5)0.0160 (4)0.0012 (4)0.0071 (4)0.0014 (4)
C2B0.0258 (5)0.0242 (5)0.0155 (4)0.0020 (4)0.0090 (4)0.0020 (4)
C3B0.0264 (5)0.0194 (5)0.0149 (4)0.0024 (4)0.0043 (4)0.0026 (4)
C4B0.0198 (5)0.0192 (5)0.0184 (4)0.0014 (4)0.0031 (4)0.0013 (4)
C5B0.0192 (5)0.0182 (4)0.0170 (4)0.0007 (4)0.0060 (4)0.0008 (4)
C6B0.0171 (4)0.0133 (4)0.0136 (4)0.0006 (3)0.0048 (3)0.0002 (3)
C7B0.0146 (4)0.0140 (4)0.0141 (4)0.0005 (3)0.0053 (3)0.0006 (3)
C8B0.0146 (4)0.0163 (4)0.0148 (4)0.0020 (3)0.0057 (3)0.0011 (3)
C9B0.0170 (4)0.0155 (4)0.0146 (4)0.0030 (3)0.0075 (3)0.0021 (3)
C10B0.0156 (4)0.0154 (4)0.0125 (4)0.0020 (3)0.0057 (3)0.0012 (3)
C11B0.0198 (4)0.0166 (4)0.0126 (4)0.0029 (4)0.0072 (3)0.0010 (3)
C12B0.0186 (4)0.0192 (4)0.0133 (4)0.0016 (4)0.0055 (3)0.0004 (3)
C13B0.0150 (4)0.0160 (4)0.0155 (4)0.0010 (3)0.0054 (3)0.0002 (3)
C14B0.0159 (4)0.0189 (4)0.0149 (4)0.0003 (4)0.0072 (3)0.0012 (3)
C15B0.0158 (4)0.0149 (4)0.0120 (4)0.0009 (3)0.0052 (3)0.0003 (3)
C16B0.0214 (5)0.0306 (6)0.0289 (6)0.0049 (5)0.0142 (4)0.0036 (5)
C17B0.0168 (4)0.0280 (5)0.0181 (4)0.0003 (4)0.0025 (4)0.0044 (4)
Geometric parameters (Å, º) top
O1A—C7A1.3655 (11)O1B—C15B1.3640 (11)
O1A—C15A1.3688 (11)O1B—C7B1.3675 (12)
O2A—C8A1.3713 (11)O2B—C8B1.3666 (12)
O2A—C16A1.4439 (14)O2B—C16B1.4479 (15)
O3A—C9A1.2553 (12)O3B—C9B1.2562 (12)
O4A—C11A1.3481 (12)O4B—C11B1.3504 (12)
O4A—H4AA0.82O4B—H4BA0.82
O5A—C13A1.3552 (12)O5B—C13B1.3539 (13)
O5A—C17A1.4358 (12)O5B—C17B1.4369 (13)
C1A—C2A1.3896 (13)C1B—C2B1.3902 (14)
C1A—C6A1.4036 (13)C1B—C6B1.4012 (15)
C1A—H1AA0.93C1B—H1BA0.93
C2A—C3A1.3936 (15)C2B—C3B1.3890 (17)
C2A—H2AA0.93C2B—H2BA0.93
C3A—C4A1.3959 (15)C3B—C4B1.3878 (17)
C3A—H3AA0.93C3B—H3BA0.93
C4A—C5A1.3913 (13)C4B—C5B1.3930 (15)
C4A—H4AB0.93C4B—H4BB0.93
C5A—C6A1.4008 (13)C5B—C6B1.4003 (15)
C5A—H5AA0.93C5B—H5BA0.93
C6A—C7A1.4734 (13)C6B—C7B1.4779 (14)
C7A—C8A1.3634 (13)C7B—C8B1.3669 (14)
C8A—C9A1.4538 (13)C8B—C9B1.4560 (14)
C9A—C10A1.4401 (13)C9B—C10B1.4389 (14)
C10A—C15A1.4005 (13)C10B—C15B1.4017 (13)
C10A—C11A1.4175 (13)C10B—C11B1.4167 (14)
C11A—C12A1.3847 (14)C11B—C12B1.3847 (15)
C12A—C13A1.4044 (14)C12B—C13B1.4032 (14)
C12A—H12A0.93C12B—H12B0.93
C13A—C14A1.3960 (13)C13B—C14B1.3973 (14)
C14A—C15A1.3823 (13)C14B—C15B1.3826 (14)
C14A—H14A0.93C14B—H14B0.93
C16A—H16A0.96C16B—H16D0.96
C16A—H16B0.96C16B—H16E0.96
C16A—H16C0.96C16B—H16F0.96
C17A—H17A0.96C17B—H17D0.96
C17A—H17B0.96C17B—H17E0.96
C17A—H17C0.96C17B—H17F0.96
C7A—O1A—C15A120.60 (8)C15B—O1B—C7B121.52 (8)
C8A—O2A—C16A114.75 (8)C8B—O2B—C16B115.25 (9)
C11A—O4A—H4AA109.5C11B—O4B—H4BA109.5
C13A—O5A—C17A117.76 (8)C13B—O5B—C17B118.14 (8)
C2A—C1A—C6A120.17 (9)C2B—C1B—C6B120.66 (10)
C2A—C1A—H1AA119.9C2B—C1B—H1BA119.7
C6A—C1A—H1AA119.9C6B—C1B—H1BA119.7
C1A—C2A—C3A120.08 (9)C3B—C2B—C1B120.14 (11)
C1A—C2A—H2AA120.0C3B—C2B—H2BA119.9
C3A—C2A—H2AA120.0C1B—C2B—H2BA119.9
C2A—C3A—C4A120.06 (9)C4B—C3B—C2B119.69 (10)
C2A—C3A—H3AA120.0C4B—C3B—H3BA120.2
C4A—C3A—H3AA120.0C2B—C3B—H3BA120.2
C5A—C4A—C3A120.08 (9)C3B—C4B—C5B120.59 (10)
C5A—C4A—H4AB120.0C3B—C4B—H4BB119.7
C3A—C4A—H4AB120.0C5B—C4B—H4BB119.7
C4A—C5A—C6A120.11 (9)C4B—C5B—C6B120.13 (10)
C4A—C5A—H5AA119.9C4B—C5B—H5BA119.9
C6A—C5A—H5AA119.9C6B—C5B—H5BA119.9
C5A—C6A—C1A119.46 (9)C5B—C6B—C1B118.79 (9)
C5A—C6A—C7A122.07 (9)C5B—C6B—C7B122.77 (9)
C1A—C6A—C7A118.46 (9)C1B—C6B—C7B118.44 (9)
C8A—C7A—O1A121.73 (8)C8B—C7B—O1B120.97 (9)
C8A—C7A—C6A126.60 (9)C8B—C7B—C6B128.47 (9)
O1A—C7A—C6A111.45 (8)O1B—C7B—C6B110.53 (8)
C7A—C8A—O2A119.81 (8)O2B—C8B—C7B120.76 (9)
C7A—C8A—C9A120.81 (9)O2B—C8B—C9B118.05 (9)
O2A—C8A—C9A118.70 (8)C7B—C8B—C9B120.87 (9)
O3A—C9A—C10A122.46 (9)O3B—C9B—C10B122.18 (9)
O3A—C9A—C8A122.01 (9)O3B—C9B—C8B121.90 (9)
C10A—C9A—C8A115.51 (8)C10B—C9B—C8B115.93 (9)
C15A—C10A—C11A117.70 (9)C15B—C10B—C11B117.65 (9)
C15A—C10A—C9A120.46 (8)C15B—C10B—C9B120.29 (9)
C11A—C10A—C9A121.83 (9)C11B—C10B—C9B122.04 (9)
O4A—C11A—C12A119.00 (9)O4B—C11B—C12B119.39 (9)
O4A—C11A—C10A120.23 (9)O4B—C11B—C10B119.68 (9)
C12A—C11A—C10A120.76 (9)C12B—C11B—C10B120.93 (9)
C11A—C12A—C13A119.18 (9)C11B—C12B—C13B119.09 (9)
C11A—C12A—H12A120.4C11B—C12B—H12B120.5
C13A—C12A—H12A120.4C13B—C12B—H12B120.5
O5A—C13A—C14A115.25 (9)O5B—C13B—C14B115.00 (9)
O5A—C13A—C12A123.10 (9)O5B—C13B—C12B123.31 (9)
C14A—C13A—C12A121.65 (9)C14B—C13B—C12B121.67 (9)
C15A—C14A—C13A117.77 (9)C15B—C14B—C13B117.82 (9)
C15A—C14A—H14A121.1C15B—C14B—H14B121.1
C13A—C14A—H14A121.1C13B—C14B—H14B121.1
O1A—C15A—C14A116.50 (8)O1B—C15B—C14B116.76 (9)
O1A—C15A—C10A120.59 (8)O1B—C15B—C10B120.41 (9)
C14A—C15A—C10A122.91 (9)C14B—C15B—C10B122.83 (9)
O2A—C16A—H16A109.5O2B—C16B—H16D109.5
O2A—C16A—H16B109.5O2B—C16B—H16E109.5
H16A—C16A—H16B109.5H16D—C16B—H16E109.5
O2A—C16A—H16C109.5O2B—C16B—H16F109.5
H16A—C16A—H16C109.5H16D—C16B—H16F109.5
H16B—C16A—H16C109.5H16E—C16B—H16F109.5
O5A—C17A—H17A109.5O5B—C17B—H17D109.5
O5A—C17A—H17B109.5O5B—C17B—H17E109.5
H17A—C17A—H17B109.5H17D—C17B—H17E109.5
O5A—C17A—H17C109.5O5B—C17B—H17F109.5
H17A—C17A—H17C109.5H17D—C17B—H17F109.5
H17B—C17A—H17C109.5H17E—C17B—H17F109.5
C6A—C1A—C2A—C3A1.39 (16)C6B—C1B—C2B—C3B0.21 (17)
C1A—C2A—C3A—C4A0.29 (16)C1B—C2B—C3B—C4B0.55 (18)
C2A—C3A—C4A—C5A1.34 (16)C2B—C3B—C4B—C5B0.56 (17)
C3A—C4A—C5A—C6A0.70 (16)C3B—C4B—C5B—C6B0.23 (17)
C4A—C5A—C6A—C1A0.97 (15)C4B—C5B—C6B—C1B0.11 (16)
C4A—C5A—C6A—C7A177.77 (9)C4B—C5B—C6B—C7B179.44 (10)
C2A—C1A—C6A—C5A2.01 (15)C2B—C1B—C6B—C5B0.12 (16)
C2A—C1A—C6A—C7A176.77 (9)C2B—C1B—C6B—C7B179.47 (10)
C15A—O1A—C7A—C8A2.68 (14)C15B—O1B—C7B—C8B0.16 (15)
C15A—O1A—C7A—C6A177.63 (8)C15B—O1B—C7B—C6B178.13 (9)
C5A—C6A—C7A—C8A37.66 (15)C5B—C6B—C7B—C8B16.10 (17)
C1A—C6A—C7A—C8A141.09 (10)C1B—C6B—C7B—C8B164.57 (11)
C5A—C6A—C7A—O1A147.69 (9)C5B—C6B—C7B—O1B165.77 (10)
C1A—C6A—C7A—O1A33.56 (12)C1B—C6B—C7B—O1B13.55 (13)
O1A—C7A—C8A—O2A172.67 (8)C16B—O2B—C8B—C7B117.86 (11)
C6A—C7A—C8A—O2A1.47 (15)C16B—O2B—C8B—C9B68.69 (12)
O1A—C7A—C8A—C9A2.28 (15)O1B—C7B—C8B—O2B172.78 (9)
C6A—C7A—C8A—C9A171.86 (9)C6B—C7B—C8B—O2B5.17 (17)
C16A—O2A—C8A—C7A123.20 (10)O1B—C7B—C8B—C9B0.48 (15)
C16A—O2A—C8A—C9A66.21 (12)C6B—C7B—C8B—C9B178.43 (10)
C7A—C8A—C9A—O3A172.83 (10)O2B—C8B—C9B—O3B6.29 (15)
O2A—C8A—C9A—O3A2.34 (15)C7B—C8B—C9B—O3B179.73 (10)
C7A—C8A—C9A—C10A5.67 (14)O2B—C8B—C9B—C10B173.19 (9)
O2A—C8A—C9A—C10A176.17 (8)C7B—C8B—C9B—C10B0.25 (15)
O3A—C9A—C10A—C15A174.03 (9)O3B—C9B—C10B—C15B178.89 (10)
C8A—C9A—C10A—C15A4.47 (14)C8B—C9B—C10B—C15B0.60 (14)
O3A—C9A—C10A—C11A4.76 (15)O3B—C9B—C10B—C11B0.63 (16)
C8A—C9A—C10A—C11A176.74 (9)C8B—C9B—C10B—C11B178.86 (10)
C15A—C10A—C11A—O4A179.39 (9)C15B—C10B—C11B—O4B179.39 (9)
C9A—C10A—C11A—O4A0.56 (15)C9B—C10B—C11B—O4B1.08 (15)
C15A—C10A—C11A—C12A1.90 (15)C15B—C10B—C11B—C12B0.14 (15)
C9A—C10A—C11A—C12A179.28 (9)C9B—C10B—C11B—C12B178.44 (10)
O4A—C11A—C12A—C13A179.35 (10)O4B—C11B—C12B—C13B179.88 (10)
C10A—C11A—C12A—C13A0.61 (15)C10B—C11B—C12B—C13B0.35 (16)
C17A—O5A—C13A—C14A174.03 (10)C17B—O5B—C13B—C14B168.57 (10)
C17A—O5A—C13A—C12A6.35 (15)C17B—O5B—C13B—C12B12.86 (15)
C11A—C12A—C13A—O5A178.31 (10)C11B—C12B—C13B—O5B179.08 (10)
C11A—C12A—C13A—C14A1.29 (16)C11B—C12B—C13B—C14B0.61 (16)
O5A—C13A—C14A—C15A177.83 (9)O5B—C13B—C14B—C15B178.94 (9)
C12A—C13A—C14A—C15A1.80 (16)C12B—C13B—C14B—C15B0.35 (16)
C7A—O1A—C15A—C14A176.03 (9)C7B—O1B—C15B—C14B178.95 (9)
C7A—O1A—C15A—C10A3.87 (14)C7B—O1B—C15B—C10B1.03 (14)
C13A—C14A—C15A—O1A179.46 (9)C13B—C14B—C15B—O1B179.82 (9)
C13A—C14A—C15A—C10A0.43 (16)C13B—C14B—C15B—C10B0.16 (16)
C11A—C10A—C15A—O1A178.73 (9)C11B—C10B—C15B—O1B179.57 (9)
C9A—C10A—C15A—O1A0.11 (14)C9B—C10B—C15B—O1B1.24 (15)
C11A—C10A—C15A—C14A1.38 (15)C11B—C10B—C15B—C14B0.41 (15)
C9A—C10A—C15A—C14A179.78 (10)C9B—C10B—C15B—C14B178.74 (10)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4A—H4AA···O3A0.821.872.6033 (11)148
O4B—H4BA···O3B0.821.852.5860 (12)148
C1A—H1AA···O3Bi0.932.493.2404 (14)138
C4A—H4AB···O3Aii0.932.593.5201 (14)177
C5A—H5AA···O2A0.932.542.9530 (13)107
C1B—H1BA···O1B0.932.292.6419 (12)102
C5B—H5BA···O2B0.932.312.9067 (14)121
C14A—H14A···O5Biii0.932.503.3486 (13)153
C14B—H14B···O5Aiv0.932.553.4535 (14)163
C16A—H16B···O3A0.962.382.9952 (15)121
C16B—H16F···O3B0.962.392.9975 (16)121
Symmetry codes: (i) x, y+1, z; (ii) x, y1/2, z+1/2; (iii) x+1, y+1/2, z+1/2; (iv) x+1, y1/2, z+1/2.
 

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