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The title compound, 10,13-de­acetyl-abeo-baccatin IV, C28H40O12, crystallized in space group P1. The molecular structure shows that the B/C ring junction is trans-fused, while the A ring is in a syn conformation with respect to the C ring and anti with respect to the D ring. The conformations of the individual rings differ from each other. The mol­ecule as a whole adopts a cage-type folded conformation. Intra- and intermolecular O—H...O and C—H...O hydrogen bonds, together with van der Waals interactions, stabilize the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801018773/ci6071sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801018773/ci6071Isup2.hkl
Contains datablock I

CCDC reference: 177201

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.004 Å
  • R factor = 0.038
  • wR factor = 0.105
  • Data-to-parameter ratio = 8.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes

REFLT_03 From the CIF: _diffrn_reflns_theta_max 25.00 From the CIF: _reflns_number_total 3060 Count of symmetry unique reflns 2594 Completeness (_total/calc) 117.96% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 466 Fraction of Friedel pairs measured 0.180 Are heavy atom types Z>Si present no ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases.

Computing details top

Data collection: XSCANS (Siemens, 1996); cell refinement: XSCANS; data reduction: XSCANS; program(s) used to solve structure: SHELXTL-NT (Bruker, 1997); program(s) used to refine structure: SHELXTL-NT; molecular graphics: SHELXTL-NT; software used to prepare material for publication: SHELXTL-NT.

10,13-Deacetyl abeo-baccatin IV top
Crystal data top
C28H40O12F(000) = 304
Mr = 568.60Dx = 1.282 Mg m3
Triclinic, P1Melting point = 220–222 K
a = 8.957 (1) ÅMo Kα radiation, λ = 0.71073 Å
b = 9.667 (1) ÅCell parameters from 26 reflections
c = 9.827 (1) Åθ = 5.0–9.2°
α = 110.10 (1)°µ = 0.10 mm1
β = 92.42 (1)°T = 293 K
γ = 110.39 (1)°Block, colourless
V = 736.2 (1) Å30.48 × 0.35 × 0.33 mm
Z = 1
Data collection top
Bruker P4
diffractometer
Rint = 0.000
Radiation source: fine-focus sealed tubeθmax = 25.0°, θmin = 2.3°
Graphite monochromatorh = 101
θ–\2q scansk = 1010
3060 measured reflectionsl = 1111
3060 independent reflections3 standard reflections every 97 reflections
2941 reflections with I > 2σ(I) intensity decay: none
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)] = 0.038Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.105H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0759P)2 + 0.0885P]
where P = (Fo2 + 2Fc2)/3
3060 reflections(Δ/σ)max = 0.002
372 parametersΔρmax = 0.18 e Å3
3 restraintsΔρmin = 0.18 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
C10.4706 (3)0.3094 (3)0.9555 (2)0.0310 (5)
C20.4771 (3)0.3588 (3)0.8189 (3)0.0314 (5)
H20.50460.28360.73850.038*
C30.3117 (3)0.3586 (3)0.7666 (2)0.0297 (5)
H30.25430.35790.84920.036*
C40.3161 (3)0.5095 (3)0.7420 (3)0.0346 (5)
C50.1676 (4)0.4928 (4)0.6424 (3)0.0425 (6)
H50.13440.58250.68630.051*
C60.0222 (4)0.3352 (4)0.5814 (3)0.0474 (7)
H6A0.00450.29660.47470.057*
H6B0.07250.35490.61220.057*
C70.0343 (3)0.2029 (3)0.6274 (3)0.0353 (5)
H7A0.00370.21840.72450.042*
C80.2042 (3)0.1978 (3)0.6355 (2)0.0308 (5)
C90.2163 (3)0.0576 (3)0.6727 (2)0.0314 (5)
H90.32340.05600.65880.038*
C100.1920 (3)0.0506 (3)0.8235 (3)0.0324 (5)
H100.07900.03530.83090.039*
C110.2976 (3)0.2005 (3)0.9530 (3)0.0302 (5)
C120.2484 (3)0.2517 (3)1.0806 (3)0.0370 (6)
C130.3747 (4)0.4037 (3)1.1901 (3)0.0408 (6)
H130.42290.38401.26950.049*
C140.4990 (3)0.4557 (3)1.0993 (3)0.0388 (6)
H14A0.60750.49411.15420.047*
H14B0.48740.54151.07580.047*
C150.5949 (3)0.2308 (3)0.9648 (3)0.0378 (6)
C160.6018 (4)0.1958 (5)1.1049 (4)0.0564 (8)
H17A0.49470.13291.11170.085*
H17B0.64450.29451.18940.085*
H17C0.67060.13791.10130.085*
C170.7670 (4)0.3294 (4)0.9549 (4)0.0480 (7)
H16A0.83860.27940.96950.072*
H16B0.80300.43511.02960.072*
H16C0.76740.33560.85950.072*
C180.7127 (4)0.5467 (4)0.7772 (4)0.0498 (7)
C190.8344 (5)0.7153 (5)0.8483 (6)0.0786 (12)
H21A0.89520.72860.93790.118*
H21B0.77920.78730.87010.118*
H21C0.90670.73780.78230.118*
C200.2437 (4)0.6463 (3)0.9656 (3)0.0438 (7)
C210.3030 (6)0.7896 (4)1.1061 (4)0.0648 (10)
H25A0.23400.84771.11330.097*
H25B0.41170.85701.10760.097*
H25C0.30170.75661.18780.097*
C220.4138 (4)0.5648 (4)0.6339 (3)0.0484 (7)
H20A0.47750.67880.67250.058*
H20B0.48060.50540.59500.058*
C230.2092 (4)0.0311 (4)0.5655 (4)0.0528 (8)
C240.3291 (5)0.1710 (5)0.4396 (5)0.0833 (13)
H27A0.31770.26710.43650.125*
H27B0.30980.15710.34890.125*
H27C0.43690.17840.45260.125*
C250.2628 (4)0.1797 (3)0.4871 (3)0.0409 (6)
H19A0.19680.07640.41410.061*
H19B0.37370.19010.49890.061*
H19C0.25450.26120.45630.061*
C260.1500 (4)0.1991 (3)0.4818 (3)0.0441 (6)
C270.0095 (5)0.3495 (4)0.3884 (5)0.0721 (11)
H29A0.04900.42390.32460.108*
H29B0.05870.32510.33010.108*
H29C0.05170.39570.45080.108*
C280.0882 (4)0.1745 (4)1.1199 (3)0.0512 (7)
H18A0.00750.11151.03170.077*
H18B0.05670.25571.18390.077*
H18C0.09810.10701.16910.077*
O10.5347 (2)0.0795 (2)0.8403 (2)0.0478 (5)
H10.61130.05800.81080.072*
O20.6036 (2)0.5175 (2)0.8644 (2)0.0393 (4)
O30.3609 (2)0.6414 (2)0.88414 (19)0.0397 (4)
O40.2670 (3)0.5169 (3)0.5315 (2)0.0563 (6)
O50.0883 (2)0.0576 (2)0.5191 (2)0.0446 (5)
O60.0971 (2)0.0913 (2)0.56713 (19)0.0388 (4)
O70.2133 (2)0.0868 (2)0.8286 (2)0.0423 (4)
H70.30940.07270.83280.064*
O80.3114 (3)0.5236 (3)1.2485 (2)0.0570 (6)
H80.32160.55071.33830.086*
O90.7123 (3)0.4513 (3)0.6615 (3)0.0636 (6)
O100.1081 (3)0.5448 (3)0.9266 (2)0.0549 (5)
O110.2191 (3)0.0044 (3)0.6934 (3)0.0669 (7)
O120.2885 (3)0.1777 (3)0.4786 (3)0.0661 (7)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0275 (12)0.0278 (11)0.0302 (11)0.0050 (10)0.0032 (9)0.0084 (9)
C20.0269 (12)0.0279 (11)0.0342 (11)0.0049 (10)0.0087 (10)0.0112 (9)
C30.0268 (12)0.0310 (11)0.0320 (11)0.0096 (10)0.0111 (9)0.0139 (9)
C40.0364 (14)0.0348 (12)0.0337 (12)0.0139 (11)0.0108 (10)0.0135 (10)
C50.0482 (16)0.0504 (16)0.0413 (13)0.0267 (14)0.0149 (12)0.0234 (12)
C60.0449 (17)0.0545 (17)0.0460 (14)0.0266 (14)0.0042 (13)0.0160 (12)
C70.0304 (13)0.0388 (13)0.0322 (11)0.0131 (11)0.0043 (10)0.0087 (10)
C80.0323 (12)0.0318 (11)0.0270 (11)0.0126 (10)0.0070 (9)0.0093 (9)
C90.0277 (12)0.0305 (12)0.0313 (11)0.0110 (10)0.0063 (9)0.0065 (9)
C100.0270 (12)0.0280 (11)0.0374 (12)0.0061 (10)0.0059 (10)0.0115 (10)
C110.0285 (12)0.0311 (11)0.0312 (11)0.0102 (10)0.0056 (9)0.0135 (9)
C120.0382 (14)0.0431 (13)0.0316 (11)0.0138 (12)0.0100 (10)0.0181 (10)
C130.0441 (15)0.0451 (14)0.0295 (11)0.0155 (12)0.0074 (11)0.0117 (10)
C140.0390 (14)0.0336 (13)0.0313 (11)0.0057 (11)0.0027 (10)0.0069 (10)
C150.0306 (13)0.0362 (13)0.0430 (13)0.0096 (11)0.0034 (11)0.0147 (11)
C160.0472 (18)0.0664 (19)0.068 (2)0.0236 (16)0.0082 (15)0.0383 (17)
C170.0299 (14)0.0473 (15)0.0664 (18)0.0137 (13)0.0064 (13)0.0230 (13)
C180.0342 (15)0.0528 (17)0.074 (2)0.0162 (13)0.0234 (14)0.0369 (16)
C190.045 (2)0.058 (2)0.123 (4)0.0017 (18)0.023 (2)0.046 (2)
C200.0575 (19)0.0406 (15)0.0431 (14)0.0256 (15)0.0185 (13)0.0195 (12)
C210.094 (3)0.0456 (17)0.0492 (16)0.0267 (19)0.0216 (18)0.0106 (14)
C220.0514 (18)0.0545 (17)0.0515 (16)0.0220 (14)0.0226 (14)0.0314 (14)
C230.0294 (15)0.0505 (16)0.0639 (19)0.0132 (13)0.0067 (13)0.0076 (14)
C240.045 (2)0.073 (3)0.087 (3)0.0021 (19)0.000 (2)0.002 (2)
C250.0479 (16)0.0447 (14)0.0332 (12)0.0209 (13)0.0140 (11)0.0147 (10)
C260.0456 (17)0.0372 (14)0.0415 (13)0.0193 (13)0.0024 (12)0.0031 (11)
C270.065 (2)0.0461 (18)0.074 (2)0.0228 (18)0.0151 (19)0.0102 (16)
C280.0448 (17)0.0653 (18)0.0387 (14)0.0137 (15)0.0174 (13)0.0208 (13)
O10.0356 (10)0.0360 (9)0.0642 (12)0.0142 (8)0.0079 (9)0.0101 (9)
O20.0290 (9)0.0319 (9)0.0487 (10)0.0041 (8)0.0114 (8)0.0130 (8)
O30.0436 (11)0.0311 (9)0.0408 (9)0.0103 (8)0.0125 (8)0.0131 (7)
O40.0678 (15)0.0748 (15)0.0481 (11)0.0361 (13)0.0226 (11)0.0389 (11)
O50.0342 (10)0.0504 (11)0.0388 (9)0.0145 (9)0.0006 (8)0.0075 (8)
O60.0333 (10)0.0331 (9)0.0370 (9)0.0105 (8)0.0014 (7)0.0013 (7)
O70.0406 (11)0.0316 (9)0.0513 (10)0.0083 (8)0.0087 (9)0.0176 (8)
O80.0788 (17)0.0517 (12)0.0379 (10)0.0291 (12)0.0224 (11)0.0088 (9)
O90.0560 (15)0.0799 (16)0.0739 (15)0.0319 (13)0.0401 (13)0.0426 (14)
O100.0516 (13)0.0525 (12)0.0569 (12)0.0177 (11)0.0255 (10)0.0174 (9)
O110.0517 (15)0.0652 (14)0.0678 (16)0.0129 (12)0.0255 (12)0.0150 (12)
O120.0553 (15)0.0553 (13)0.0693 (14)0.0285 (12)0.0101 (12)0.0047 (11)
Geometric parameters (Å, º) top
C1—C111.534 (3)C16—H17B0.96
C1—C141.551 (3)C16—H17C0.96
C1—C151.567 (4)C17—H16A0.96
C1—C21.569 (3)C17—H16B0.96
C2—O21.453 (3)C17—H16C0.96
C2—C31.547 (3)C18—O91.192 (4)
C2—H20.98C18—O21.347 (4)
C3—C41.546 (3)C18—C191.499 (5)
C3—C81.574 (3)C19—H21A0.96
C3—H30.98C19—H21B0.96
C4—O31.453 (3)C19—H21C0.96
C4—C221.524 (4)C20—O101.207 (4)
C4—C51.544 (4)C20—O31.351 (4)
C5—O41.464 (3)C20—C211.489 (4)
C5—C61.517 (4)C21—H25A0.96
C5—H50.98C21—H25B0.96
C6—C71.531 (4)C21—H25C0.96
C6—H6A0.97C22—O41.449 (4)
C6—H6B0.97C22—H20A0.97
C7—O51.452 (3)C22—H20B0.97
C7—C81.539 (4)C23—O111.207 (4)
C7—H7A0.98C23—O51.333 (4)
C8—C251.544 (3)C23—C241.496 (5)
C8—C91.556 (3)C24—H27A0.96
C9—O61.448 (3)C24—H27B0.96
C9—C101.527 (3)C24—H27C0.96
C9—H90.98C25—H19A0.96
C10—O71.424 (3)C25—H19B0.96
C10—C111.513 (3)C25—H19C0.96
C10—H100.98C26—O121.188 (4)
C11—C121.335 (4)C26—O61.338 (3)
C12—C131.500 (4)C26—C271.500 (4)
C12—C281.505 (4)C27—H29A0.96
C13—O81.422 (4)C27—H29B0.96
C13—C141.514 (4)C27—H29C0.96
C13—H130.98C28—H18A0.96
C14—H14A0.97C28—H18B0.96
C14—H14B0.97C28—H18C0.96
C15—O11.447 (3)O1—H10.82
C15—C161.530 (4)O7—H70.82
C15—C171.532 (4)O8—H80.82
C16—H17A0.96
C11—C1—C14100.8 (2)O1—C15—C17108.7 (2)
C11—C1—C15111.87 (19)C16—C15—C17108.7 (2)
C14—C1—C15111.4 (2)O1—C15—C1105.6 (2)
C11—C1—C2110.70 (19)C16—C15—C1112.2 (2)
C14—C1—C2110.34 (19)C17—C15—C1113.7 (2)
C15—C1—C2111.3 (2)C15—C16—H17A109.5
O2—C2—C3110.7 (2)C15—C16—H17B109.5
O2—C2—C1107.27 (18)H17A—C16—H17B109.5
C3—C2—C1110.50 (19)C15—C16—H17C109.5
O2—C2—H2109.4H17A—C16—H17C109.5
C3—C2—H2109.4H17B—C16—H17C109.5
C1—C2—H2109.4C15—C17—H16A109.5
C4—C3—C2116.3 (2)C15—C17—H16B109.5
C4—C3—C8113.58 (19)H16A—C17—H16B109.5
C2—C3—C8112.0 (2)C15—C17—H16C109.5
C4—C3—H3104.5H16A—C17—H16C109.5
C2—C3—H3104.5H16B—C17—H16C109.5
C8—C3—H3104.5O9—C18—O2124.6 (3)
O3—C4—C22109.5 (2)O9—C18—C19125.5 (3)
O3—C4—C5113.4 (2)O2—C18—C19109.9 (3)
C22—C4—C585.5 (2)C18—C19—H21A109.5
O3—C4—C3108.81 (19)C18—C19—H21B109.5
C22—C4—C3120.8 (2)H21A—C19—H21B109.5
C5—C4—C3117.2 (2)C18—C19—H21C109.5
O4—C5—C6112.3 (2)H21A—C19—H21C109.5
O4—C5—C489.9 (2)H21B—C19—H21C109.5
C6—C5—C4119.5 (2)O10—C20—O3122.8 (2)
O4—C5—H5111.1O10—C20—C21125.3 (3)
C6—C5—H5111.1O3—C20—C21111.9 (3)
C4—C5—H5111.1C20—C21—H25A109.5
C5—C6—C7115.9 (2)C20—C21—H25B109.5
C5—C6—H6A108.3H25A—C21—H25B109.5
C7—C6—H6A108.3C20—C21—H25C109.5
C5—C6—H6B108.3H25A—C21—H25C109.5
C7—C6—H6B108.3H25B—C21—H25C109.5
H6A—C6—H6B107.4O4—C22—C491.3 (2)
O5—C7—C6104.0 (2)O4—C22—H20A113.4
O5—C7—C8112.9 (2)C4—C22—H20A113.4
C6—C7—C8114.0 (2)O4—C22—H20B113.4
O5—C7—H7A108.6C4—C22—H20B113.4
C6—C7—H7A108.6H20A—C22—H20B110.7
C8—C7—H7A108.6O11—C23—O5124.3 (3)
C7—C8—C25111.4 (2)O11—C23—C24123.9 (3)
C7—C8—C9114.7 (2)O5—C23—C24111.7 (3)
C25—C8—C9105.5 (2)C23—C24—H27A109.5
C7—C8—C3103.80 (19)C23—C24—H27B109.5
C25—C8—C3113.9 (2)H27A—C24—H27B109.5
C9—C8—C3107.85 (18)C23—C24—H27C109.5
O6—C9—C10105.07 (19)H27A—C24—H27C109.5
O6—C9—C8108.81 (19)H27B—C24—H27C109.5
C10—C9—C8120.46 (19)C8—C25—H19A109.5
O6—C9—H9107.3C8—C25—H19B109.5
C10—C9—H9107.3H19A—C25—H19B109.5
C8—C9—H9107.3C8—C25—H19C109.5
O7—C10—C11111.6 (2)H19A—C25—H19C109.5
O7—C10—C9108.61 (19)H19B—C25—H19C109.5
C11—C10—C9114.52 (19)O12—C26—O6124.8 (3)
O7—C10—H10107.2O12—C26—C27124.8 (3)
C11—C10—H10107.2O6—C26—C27110.4 (3)
C9—C10—H10107.2C26—C27—H29A109.5
C12—C11—C10122.6 (2)C26—C27—H29B109.5
C12—C11—C1112.2 (2)H29A—C27—H29B109.5
C10—C11—C1125.2 (2)C26—C27—H29C109.5
C11—C12—C13112.1 (2)H29A—C27—H29C109.5
C11—C12—C28127.4 (3)H29B—C27—H29C109.5
C13—C12—C28120.6 (2)C12—C28—H18A109.5
O8—C13—C12111.8 (3)C12—C28—H18B109.5
O8—C13—C14109.1 (2)H18A—C28—H18B109.5
C12—C13—C14103.4 (2)C12—C28—H18C109.5
O8—C13—H13110.8H18A—C28—H18C109.5
C12—C13—H13110.8H18B—C28—H18C109.5
C14—C13—H13110.8C15—O1—H1109.5
C13—C14—C1108.1 (2)C18—O2—C2119.2 (2)
C13—C14—H14A110.1C20—O3—C4117.0 (2)
C1—C14—H14A110.1C22—O4—C591.30 (19)
C13—C14—H14B110.1C23—O5—C7118.7 (2)
C1—C14—H14B110.1C26—O6—C9118.1 (2)
H14A—C14—H14B108.4C10—O7—H7109.5
O1—C15—C16107.6 (2)C13—O8—H8109.5
C11—C1—C2—O2148.57 (19)C14—C1—C11—C1211.9 (3)
C14—C1—C2—O237.9 (3)C15—C1—C11—C12106.5 (2)
C15—C1—C2—O286.3 (2)C2—C1—C11—C12128.7 (2)
C11—C1—C2—C327.8 (3)C14—C1—C11—C10168.6 (2)
C14—C1—C2—C382.9 (3)C15—C1—C11—C1073.0 (3)
C15—C1—C2—C3152.90 (19)C2—C1—C11—C1051.8 (3)
O2—C2—C3—C411.9 (3)C10—C11—C12—C13179.3 (2)
C1—C2—C3—C4130.6 (2)C1—C11—C12—C131.2 (3)
O2—C2—C3—C8144.85 (19)C10—C11—C12—C280.7 (4)
C1—C2—C3—C896.5 (2)C1—C11—C12—C28178.8 (3)
C2—C3—C4—O369.9 (3)C11—C12—C13—O8127.6 (2)
C8—C3—C4—O3157.9 (2)C28—C12—C13—O852.4 (3)
C2—C3—C4—C2258.0 (3)C11—C12—C13—C1410.4 (3)
C8—C3—C4—C2274.2 (3)C28—C12—C13—C14169.6 (3)
C2—C3—C4—C5159.8 (2)O8—C13—C14—C1136.8 (2)
C8—C3—C4—C527.5 (3)C12—C13—C14—C117.7 (3)
O3—C4—C5—O4119.6 (2)C11—C1—C14—C1317.9 (3)
C22—C4—C5—O410.3 (2)C15—C1—C14—C13100.9 (3)
C3—C4—C5—O4112.2 (2)C2—C1—C14—C13135.0 (2)
O3—C4—C5—C6124.6 (3)C11—C1—C15—O156.1 (2)
C22—C4—C5—C6126.1 (3)C14—C1—C15—O1168.1 (2)
C3—C4—C5—C63.6 (4)C2—C1—C15—O168.3 (2)
O4—C5—C6—C7104.3 (3)C11—C1—C15—C1660.9 (3)
C4—C5—C6—C71.0 (4)C14—C1—C15—C1651.1 (3)
C5—C6—C7—O5161.4 (2)C2—C1—C15—C16174.7 (2)
C5—C6—C7—C838.1 (3)C11—C1—C15—C17175.3 (2)
O5—C7—C8—C2561.6 (3)C14—C1—C15—C1772.8 (3)
C6—C7—C8—C2556.7 (3)C2—C1—C15—C1750.8 (3)
O5—C7—C8—C958.1 (3)O3—C4—C22—O4123.7 (2)
C6—C7—C8—C9176.44 (19)C5—C4—C22—O410.4 (2)
O5—C7—C8—C3175.52 (18)C3—C4—C22—O4108.8 (3)
C6—C7—C8—C366.2 (2)O9—C18—O2—C21.5 (4)
C4—C3—C8—C760.0 (3)C19—C18—O2—C2177.9 (3)
C2—C3—C8—C7165.76 (19)C3—C2—O2—C18106.6 (3)
C4—C3—C8—C2561.2 (3)C1—C2—O2—C18132.7 (2)
C2—C3—C8—C2573.0 (3)O10—C20—O3—C42.1 (4)
C4—C3—C8—C9177.9 (2)C21—C20—O3—C4178.0 (2)
C2—C3—C8—C943.7 (2)C22—C4—O3—C20147.4 (2)
C7—C8—C9—O655.0 (3)C5—C4—O3—C2053.8 (3)
C25—C8—C9—O667.9 (2)C3—C4—O3—C2078.6 (3)
C3—C8—C9—O6170.11 (19)C4—C22—O4—C511.0 (2)
C7—C8—C9—C1066.2 (3)C6—C5—O4—C22132.9 (3)
C25—C8—C9—C10170.9 (2)C4—C5—O4—C2210.8 (2)
C3—C8—C9—C1048.8 (3)O11—C23—O5—C74.8 (4)
O6—C9—C10—O758.3 (2)C24—C23—O5—C7176.8 (3)
C8—C9—C10—O7178.7 (2)C6—C7—O5—C23119.3 (3)
O6—C9—C10—C11176.2 (2)C8—C7—O5—C23116.7 (3)
C8—C9—C10—C1153.1 (3)O12—C26—O6—C95.5 (4)
O7—C10—C11—C1289.4 (3)C27—C26—O6—C9175.7 (3)
C9—C10—C11—C12146.7 (2)C10—C9—O6—C26110.8 (2)
O7—C10—C11—C190.1 (3)C8—C9—O6—C26118.9 (2)
C9—C10—C11—C133.9 (3)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H7···O10.822.022.740 (3)146
O1—H1···O11i0.822.082.883 (3)168
O8—H8···O4ii0.822.082.845 (3)154
O8—H8···O12iii0.822.643.075 (3)115
C6—H6B···O9iv0.972.423.366 (5)166
C9—H9···O10.982.443.136 (3)128
C25—H19C···O40.962.283.123 (4)146
C22—H20B···O90.972.423.258 (5)144
C24—H27C···O12iv0.962.483.443 (6)175
Symmetry codes: (i) x+1, y, z; (ii) x, y, z+1; (iii) x, y+1, z+1; (iv) x1, y, z.
 

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