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The structure of cholesterol hemi­methanol solvate, C27H46O·0.5CH4O, is of the bilayer type, with a head-to-head tail-to-tail arrangement of cholesterol mol­ecules, forming alternating hydro­philic and hydro­phobic layers. The four cholesterol and two methanol mol­ecules in the asymmetric unit are connected into a single hydrogen-bonded chain.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801020487/om6071sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801020487/om6071Isup2.hkl
Contains datablock I

CCDC reference: 180555

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.010 Å
  • R factor = 0.054
  • wR factor = 0.102
  • Data-to-parameter ratio = 6.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Red Alert Alert Level A:
THETM_01 Alert A The value of sine(theta_max)/wavelength is less than 0.550 Calculated sin(theta_max)/wavelength = 0.5464
Amber Alert Alert Level B:
PLAT_360 Alert B Short C(sp3)-C(sp3) Bond C22_1 - C23_1 = 1.30 Ang. PLAT_360 Alert B Short C(sp3)-C(sp3) Bond C24_4 - C25_4 = 1.31 Ang.
Yellow Alert Alert Level C:
ABSTM_02 Alert C The ratio of Tmax/Tmin expected RT(exp) is > 1.10 Absorption corrections should be applied. Tmin and Tmax expected: 0.869 0.956 RT(exp) = 1.101 GOODF_01 Alert C The least squares goodness of fit parameter lies outside the range 0.80 <> 2.00 Goodness of fit given = 2.085 REFNR_01 Alert C Ratio of reflections to parameters is < 8 for a non-centrosymmetric structure, where ZMAX < 18 sine(theta)/lambda 0.5464 Proportion of unique data used 0.9406 Ratio reflections to parameters 6.1531 PLAT_202 Alert C Isotropic non-H Atoms in Anion/Solvent = 4 PLAT_360 Alert C Short C(sp3)-C(sp3) Bond C25_3 - C26_3 = 1.39 Ang. PLAT_360 Alert C Short C(sp3)-C(sp3) Bond C22_2 - C23_2 = 1.39 Ang. PLAT_360 Alert C Short C(sp3)-C(sp3) Bond C24_1 - C25_1 = 1.40 Ang. PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ O03_1 O03_1 C03_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C01_1 C01_1 C02_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C01_1 C01_1 C10_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C02_1 C02_1 C03_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C03_1 C03_1 C04_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C04_1 C04_1 C05_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C05_1 C05_1 C06_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C05_1 C05_1 C10_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C06_1 C06_1 C07_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C07_1 C07_1 C08_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C08_1 C08_1 C14_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C08_1 C08_1 C09_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C09_1 C09_1 C11_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C09_1 C09_1 C10_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C10_1 C10_1 C19_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C11_1 C11_1 C12_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C12_1 C12_1 C13_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C13_1 C13_1 C14_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C13_1 C13_1 C17_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C13_1 C13_1 C18_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C14_1 C14_1 C15_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C15_1 C15_1 C16_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C16_1 C16_1 C17_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C17_1 C17_1 C20_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C20_1 C20_1 C21_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C20_1 C20_1 C22_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C22_1 C22_1 C23_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C23_1 C23_1 C24_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C24_1 C24_1 C25_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C25_1 C25_1 C26_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C25_1 C25_1 C27_1 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ O03_2 O03_2 C03_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C01_2 C01_2 C02_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C01_2 C01_2 C10_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C02_2 C02_2 C03_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C03_2 C03_2 C04_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C04_2 C04_2 C05_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C05_2 C05_2 C06_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C05_2 C05_2 C10_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C06_2 C06_2 C07_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C07_2 C07_2 C08_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C08_2 C08_2 C14_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C08_2 C08_2 C09_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C09_2 C09_2 C11_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C09_2 C09_2 C10_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C10_2 C10_2 C19_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C11_2 C11_2 C12_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C12_2 C12_2 C13_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C13_2 C13_2 C14_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C13_2 C13_2 C18_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C13_2 C13_2 C17_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C14_2 C14_2 C15_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C15_2 C15_2 C16_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C16_2 C16_2 C17_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C17_2 C17_2 C20_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C20_2 C20_2 C21_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C20_2 C20_2 C22_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C22_2 C22_2 C23_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C23_2 C23_2 C24_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C24_2 C24_2 C25_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C24_2 C24_2 C25'_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C25_2 C25_2 C27_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C25_2 C25_2 C26_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C25'_2 C25'_2 C27_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C25'_2 C25'_2 C26_2 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ O03_3 O03_3 C03_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C01_3 C01_3 C02_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C01_3 C01_3 C10_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C02_3 C02_3 C03_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C03_3 C03_3 C04_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C04_3 C04_3 C05_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C05_3 C05_3 C06_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C05_3 C05_3 C10_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C06_3 C06_3 C07_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C07_3 C07_3 C08_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C08_3 C08_3 C14_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C08_3 C08_3 C09_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C09_3 C09_3 C11_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C09_3 C09_3 C10_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C10_3 C10_3 C19_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C11_3 C11_3 C12_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C12_3 C12_3 C13_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C13_3 C13_3 C17_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C13_3 C13_3 C14_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C13_3 C13_3 C18_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C14_3 C14_3 C15_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C15_3 C15_3 C16_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C16_3 C16_3 C17_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C17_3 C17_3 C20_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C20_3 C20_3 C22'_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C20_3 C20_3 C21_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C20_3 C20_3 C22_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C20_3 C20_3 C21'_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C22_3 C22_3 C23_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C23_3 C23_3 C24_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C22'_3 C22'_3 C23'_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C23'_3 C23'_3 C24_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C24_3 C24_3 C25_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C25_3 C25_3 C26_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C25_3 C25_3 C27_3 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ O03_4 O03_4 C03_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C01_4 C01_4 C02_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C01_4 C01_4 C10_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C02_4 C02_4 C03_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C03_4 C03_4 C04_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C04_4 C04_4 C05_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C05_4 C05_4 C06_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C05_4 C05_4 C10_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C06_4 C06_4 C07_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C07_4 C07_4 C08_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C08_4 C08_4 C14_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C08_4 C08_4 C09_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C09_4 C09_4 C11_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C09_4 C09_4 C10_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C10_4 C10_4 C19_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C11_4 C11_4 C12_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C12_4 C12_4 C13_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C13_4 C13_4 C18_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C13_4 C13_4 C14_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C13_4 C13_4 C17_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C14_4 C14_4 C15_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C15_4 C15_4 C16_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C16_4 C16_4 C17_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C17_4 C17_4 C20_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C20_4 C20_4 C21_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C20_4 C20_4 C22_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C22_4 C22_4 C23_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C23_4 C23_4 C24_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C24_4 C24_4 C25_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C25_4 C25_4 C26_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ C25_4 C25_4 C27_4 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ O_5 O_5 C_5 PLAT_711 Alert C BOND Unknown or Inconsistent Label ........ O_6 O_6 C_6 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C02_1 C02_1 C01_1 C10_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C03_1 C03_1 C02_1 C01_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ O03_1 O03_1 C03_1 C04_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ O03_1 O03_1 C03_1 C02_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C04_1 C04_1 C03_1 C02_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C03_1 C03_1 C04_1 C05_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C06_1 C06_1 C05_1 C04_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C06_1 C06_1 C05_1 C10_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C04_1 C04_1 C05_1 C10_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_1 C05_1 C06_1 C07_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C06_1 C06_1 C07_1 C08_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_1 C14_1 C08_1 C07_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_1 C14_1 C08_1 C09_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C07_1 C07_1 C08_1 C09_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C08_1 C08_1 C09_1 C11_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C08_1 C08_1 C09_1 C10_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C11_1 C11_1 C09_1 C10_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C01_1 C01_1 C10_1 C05_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C01_1 C01_1 C10_1 C09_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_1 C05_1 C10_1 C09_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C01_1 C01_1 C10_1 C19_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_1 C05_1 C10_1 C19_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C09_1 C09_1 C10_1 C19_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C12_1 C12_1 C11_1 C09_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C13_1 C13_1 C12_1 C11_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C12_1 C12_1 C13_1 C14_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C12_1 C12_1 C13_1 C17_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_1 C14_1 C13_1 C17_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C12_1 C12_1 C13_1 C18_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_1 C14_1 C13_1 C18_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C17_1 C17_1 C13_1 C18_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C08_1 C08_1 C14_1 C15_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C08_1 C08_1 C14_1 C13_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C15_1 C15_1 C14_1 C13_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_1 C14_1 C15_1 C16_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C17_1 C17_1 C16_1 C15_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C20_1 C20_1 C17_1 C13_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C20_1 C20_1 C17_1 C16_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C13_1 C13_1 C17_1 C16_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C21_1 C21_1 C20_1 C17_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C21_1 C21_1 C20_1 C22_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C17_1 C17_1 C20_1 C22_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C23_1 C23_1 C22_1 C20_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C22_1 C22_1 C23_1 C24_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C25_1 C25_1 C24_1 C23_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C24_1 C24_1 C25_1 C26_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C24_1 C24_1 C25_1 C27_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C26_1 C26_1 C25_1 C27_1 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C02_2 C02_2 C01_2 C10_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C01_2 C01_2 C02_2 C03_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ O03_2 O03_2 C03_2 C04_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ O03_2 O03_2 C03_2 C02_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C04_2 C04_2 C03_2 C02_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_2 C05_2 C04_2 C03_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C06_2 C06_2 C05_2 C04_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C06_2 C06_2 C05_2 C10_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C04_2 C04_2 C05_2 C10_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_2 C05_2 C06_2 C07_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C06_2 C06_2 C07_2 C08_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_2 C14_2 C08_2 C07_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_2 C14_2 C08_2 C09_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C07_2 C07_2 C08_2 C09_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C08_2 C08_2 C09_2 C11_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C08_2 C08_2 C09_2 C10_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C11_2 C11_2 C09_2 C10_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C01_2 C01_2 C10_2 C05_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C01_2 C01_2 C10_2 C19_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_2 C05_2 C10_2 C19_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C01_2 C01_2 C10_2 C09_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_2 C05_2 C10_2 C09_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C19_2 C19_2 C10_2 C09_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C12_2 C12_2 C11_2 C09_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C13_2 C13_2 C12_2 C11_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C12_2 C12_2 C13_2 C14_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C12_2 C12_2 C13_2 C18_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_2 C14_2 C13_2 C18_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C12_2 C12_2 C13_2 C17_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_2 C14_2 C13_2 C17_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C18_2 C18_2 C13_2 C17_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C08_2 C08_2 C14_2 C15_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C08_2 C08_2 C14_2 C13_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C15_2 C15_2 C14_2 C13_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_2 C14_2 C15_2 C16_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C15_2 C15_2 C16_2 C17_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C20_2 C20_2 C17_2 C13_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C20_2 C20_2 C17_2 C16_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C13_2 C13_2 C17_2 C16_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C17_2 C17_2 C20_2 C21_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C17_2 C17_2 C20_2 C22_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C21_2 C21_2 C20_2 C22_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C23_2 C23_2 C22_2 C20_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C22_2 C22_2 C23_2 C24_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C25_2 C25_2 C24_2 C23_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C25'_2 C25'_2 C24_2 C23_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C24_2 C24_2 C25_2 C27_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C24_2 C24_2 C25_2 C26_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C27_2 C27_2 C25_2 C26_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C24_2 C24_2 C25'_2 C27_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C24_2 C24_2 C25'_2 C26_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C27_2 C27_2 C25'_2 C26_2 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C02_3 C02_3 C01_3 C10_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C03_3 C03_3 C02_3 C01_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ O03_3 O03_3 C03_3 C02_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ O03_3 O03_3 C03_3 C04_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C02_3 C02_3 C03_3 C04_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_3 C05_3 C04_3 C03_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C06_3 C06_3 C05_3 C04_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C06_3 C06_3 C05_3 C10_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C04_3 C04_3 C05_3 C10_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_3 C05_3 C06_3 C07_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C06_3 C06_3 C07_3 C08_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_3 C14_3 C08_3 C07_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_3 C14_3 C08_3 C09_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C07_3 C07_3 C08_3 C09_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C11_3 C11_3 C09_3 C10_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C11_3 C11_3 C09_3 C08_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C10_3 C10_3 C09_3 C08_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_3 C05_3 C10_3 C19_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_3 C05_3 C10_3 C09_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C19_3 C19_3 C10_3 C09_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_3 C05_3 C10_3 C01_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C19_3 C19_3 C10_3 C01_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C09_3 C09_3 C10_3 C01_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C12_3 C12_3 C11_3 C09_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C13_3 C13_3 C12_3 C11_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C12_3 C12_3 C13_3 C17_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C12_3 C12_3 C13_3 C14_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C17_3 C17_3 C13_3 C14_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C12_3 C12_3 C13_3 C18_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C17_3 C17_3 C13_3 C18_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_3 C14_3 C13_3 C18_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C08_3 C08_3 C14_3 C15_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C08_3 C08_3 C14_3 C13_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C15_3 C15_3 C14_3 C13_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_3 C14_3 C15_3 C16_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C17_3 C17_3 C16_3 C15_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C20_3 C20_3 C17_3 C13_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C20_3 C20_3 C17_3 C16_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C13_3 C13_3 C17_3 C16_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C22'_3 C22'_3 C20_3 C21_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C22'_3 C22'_3 C20_3 C17_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C21_3 C21_3 C20_3 C17_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C21_3 C21_3 C20_3 C22_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C17_3 C17_3 C20_3 C22_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C22'_3 C22'_3 C20_3 C21'_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C17_3 C17_3 C20_3 C21'_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C23_3 C23_3 C22_3 C20_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C22_3 C22_3 C23_3 C24_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C20_3 C20_3 C22'_3 C23'_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C24_3 C24_3 C23'_3 C22'_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C23'_3 C23'_3 C24_3 C25_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C25_3 C25_3 C24_3 C23_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C26_3 C26_3 C25_3 C27_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C26_3 C26_3 C25_3 C24_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C27_3 C27_3 C25_3 C24_3 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C02_4 C02_4 C01_4 C10_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C03_4 C03_4 C02_4 C01_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ O03_4 O03_4 C03_4 C02_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ O03_4 O03_4 C03_4 C04_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C02_4 C02_4 C03_4 C04_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C03_4 C03_4 C04_4 C05_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C06_4 C06_4 C05_4 C10_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C06_4 C06_4 C05_4 C04_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C10_4 C10_4 C05_4 C04_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_4 C05_4 C06_4 C07_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C06_4 C06_4 C07_4 C08_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_4 C14_4 C08_4 C07_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_4 C14_4 C08_4 C09_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C07_4 C07_4 C08_4 C09_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C11_4 C11_4 C09_4 C10_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C11_4 C11_4 C09_4 C08_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C10_4 C10_4 C09_4 C08_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_4 C05_4 C10_4 C09_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_4 C05_4 C10_4 C01_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C09_4 C09_4 C10_4 C01_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C05_4 C05_4 C10_4 C19_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C09_4 C09_4 C10_4 C19_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C01_4 C01_4 C10_4 C19_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C12_4 C12_4 C11_4 C09_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C11_4 C11_4 C12_4 C13_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C18_4 C18_4 C13_4 C14_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C18_4 C18_4 C13_4 C12_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_4 C14_4 C13_4 C12_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C18_4 C18_4 C13_4 C17_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_4 C14_4 C13_4 C17_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C12_4 C12_4 C13_4 C17_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C08_4 C08_4 C14_4 C15_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C08_4 C08_4 C14_4 C13_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C15_4 C15_4 C14_4 C13_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C14_4 C14_4 C15_4 C16_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C15_4 C15_4 C16_4 C17_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C20_4 C20_4 C17_4 C13_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C20_4 C20_4 C17_4 C16_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C13_4 C13_4 C17_4 C16_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C21_4 C21_4 C20_4 C17_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C21_4 C21_4 C20_4 C22_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C17_4 C17_4 C20_4 C22_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C23_4 C23_4 C22_4 C20_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C22_4 C22_4 C23_4 C24_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C25_4 C25_4 C24_4 C23_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C24_4 C24_4 C25_4 C26_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C24_4 C24_4 C25_4 C27_4 PLAT_712 Alert C ANGLE Unknown or Inconsistent Label ........ C26_4 C26_4 C25_4 C27_4 General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 57.40 From the CIF: _reflns_number_total 7176 Count of symmetry unique reflns 7181 Completeness (_total/calc) 99.93% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF.
1 Alert Level A = Potentially serious problem
2 Alert Level B = Potential problem
343 Alert Level C = Please check

Comment top

The unit cell of cholesterol hemimethanol solvate, (I), has been reported by Klötzer (1936), a preliminary report by us (Hsieh & Nordman, 1978) gave the unit cell and space group. In this paper, the refined structure is presented. All reported structures of cholesterol and its solvates have asymmetric units containing multiple cholesterol molecules. Room-temperature cholesterol has eight (Shieh et al., 1981), its high-temperature form 16 (Hsu & Nordman, 1983; Hsu et al., 2002), cholesterol hydrate eight (Craven, 1979), and monoclinic and triclinic cholesterol hemiethanolate each eight (Shieh et al., 1982). With only four cholesterol molecules in the asymmetric unit, the present sructure is the simplest of the group. Furthermore, cholesterol hemimethanol solvate lacks any obvious pseudosymmetry, as distinct from the aforementioned structures, which exhibit several forms of pseudosymmetry. The hydrogen-bonded chain.. C1—C2—M1—C3—C4—M2—C1-.. is similar to the cholesterol–ethanol chains found in both forms of cholesterol hemiethanolate. The structure differs from other cholesterol structures in the relative orientation of adjacent molecules; the mean planes of the steroid groups of molecules hydrogen bonded to each other are very nearly parallel, while the planes of laterally adjacent molecules are approximately perpendicular to one another. The cholesterol molecule, in all its crystal forms, shows extreme thermal motion or disorder in the hydrocarbon tails. In the hemimethanolate there is clear disorder in the tails of molecules 2 and 3.

Experimental top

Crystals grown by slow evaporation of a methanol solution.

Refinement top

Modest restraints (DFIX and DELU) were applied to first and second nearest-atom distances in the hydrocarbon tails of the cholesterol molecules. Despite being restrained to nominal values, most carbon–carbon bond distances appear short. This implies a wagging motion of the chain ends, with presumably kidney-shaped atoms modeled as ellipsoids with shortened bonds. The choice of extreme thermal motion or disorder in the tails of the cholesterol molecules presented a difficulty. After refining several models we have chosen to model only the two most obvious cases (C25_2 and C21_3, C22_3, C23_3) as disordered. Given the limited data, no convincing improvement was achieved by modeling additional atoms as disordered. The weight parameters were arrived at by an iterative procedure in which the mean standard uncertainties of the oxygen and ordered carbon-atom coordinates were minimized. This resulted in significantly lower s.u.'s for the atom coordinates, and allowed the S parameters to deviate more from unity.

Computing details top

Data collection: Syntex P1 Software (Sparks, 1970); cell refinement: Syntex P1 Software; data reduction: SYNOUT (Sparks, 1970); program(s) used to solve structure: Patterson search (Schilling, 1970) and MULTAN (Germain et al., 1971); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Sheldrick, 1994); software used to prepare material for publication: SHELXL97.

Figures top
[Figure 1]
Fig. 1. Atom numbering in the title cholesterol molecule.

Fig. 2. One cell of the cholesterol hemimethanol solvate structure showing 25% probability displacement ellipsoids.
(I) top
Crystal data top
C27H46O·0.5CH4OZ = 4
Mr = 402.66F(000) = 900
Triclinic, P1Dx = 1.017 Mg m3
a = 12.2735 (17) ÅCu Kα radiation, λ = 1.54180 Å
b = 34.237 (7) ÅCell parameters from 15 reflections
c = 6.2739 (8) Åθ = 24–31°
α = 90.224 (14)°µ = 0.45 mm1
β = 93.705 (10)°T = 293 K
γ = 91.576 (14)°Plate, colourless
V = 2629.8 (7) Å30.50 × 0.30 × 0.10 mm
Data collection top
Syntex P1
diffractometer
Rint = 0.000
Radiation source: fine-focus sealed tubeθmax = 57.4°, θmin = 2.6°
Graphite monochromatorh = 013
ω–2θ scansk = 3737
7176 measured reflectionsl = 66
7176 independent reflections3 standard reflections every 50 reflections
5452 reflections with I > 2σ(I) intensity decay: 6%
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)] = 0.054Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.102H atoms treated by a mixture of independent and constrained refinement
S = 2.09 w = 1/[σ2(Fo2) + (0.0171P)2]
where P = (Fo2 + 2Fc2)/3
6750 reflections(Δ/σ)max = 0.001
1097 parametersΔρmax = 0.17 e Å3
393 restraintsΔρmin = 0.15 e Å3
Crystal data top
C27H46O·0.5CH4Oγ = 91.576 (14)°
Mr = 402.66V = 2629.8 (7) Å3
Triclinic, P1Z = 4
a = 12.2735 (17) ÅCu Kα radiation
b = 34.237 (7) ŵ = 0.45 mm1
c = 6.2739 (8) ÅT = 293 K
α = 90.224 (14)°0.50 × 0.30 × 0.10 mm
β = 93.705 (10)°
Data collection top
Syntex P1
diffractometer
Rint = 0.000
7176 measured reflectionsθmax = 57.4°
7176 independent reflections3 standard reflections every 50 reflections
5452 reflections with I > 2σ(I) intensity decay: 6%
Refinement top
R[F2 > 2σ(F2)] = 0.054393 restraints
wR(F2) = 0.102H atoms treated by a mixture of independent and constrained refinement
S = 2.09Δρmax = 0.17 e Å3
6750 reflectionsΔρmin = 0.15 e Å3
1097 parameters
Special details top

Experimental. All reflections in the theta range 57.4 to 60.0 were recorded but no intensity above background was found. One hemisphere of reciprocal space was covered.

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. 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)
O03_10.1829 (4)0.52123 (12)0.4856 (9)0.1178 (16)
H03_10.129 (6)0.5158 (7)0.579 (11)0.141*
C01_10.3514 (4)0.61027 (16)0.3822 (10)0.0894 (18)
H01A_10.41090.61370.28880.107*
H01B_10.38050.61590.52680.107*
C02_10.3119 (5)0.56788 (17)0.3705 (11)0.099 (2)
H02A_10.28930.56100.22390.119*
H02B_10.37110.55110.41800.119*
C03_10.2181 (5)0.56163 (17)0.5081 (11)0.0872 (17)
H03C_10.24300.56680.65730.105*
C04_10.1275 (4)0.58819 (15)0.4450 (9)0.0799 (16)
H04A_10.06990.58480.54270.096*
H04B_10.09750.58110.30280.096*
C05_10.1651 (4)0.63044 (15)0.4469 (8)0.0609 (13)
C06_10.1153 (4)0.65668 (16)0.5534 (8)0.0697 (14)
H06_10.05710.64810.63050.084*
C07_10.1447 (4)0.69951 (15)0.5613 (8)0.0734 (15)
H07A_10.17830.70600.70150.088*
H07B_10.07840.71420.54140.088*
C08_10.2221 (4)0.71187 (14)0.3934 (8)0.0597 (13)
H08_10.18030.71320.25520.072*
C09_10.3101 (4)0.68176 (14)0.3764 (7)0.0608 (13)
H09_10.34610.68000.51990.073*
C10_10.2652 (4)0.63989 (15)0.3210 (8)0.0664 (14)
C11_10.3990 (4)0.69637 (16)0.2324 (10)0.0912 (19)
H11A_10.45910.67850.24350.109*
H11B_10.36930.69590.08530.109*
C12_10.4428 (4)0.73738 (16)0.2871 (10)0.0878 (18)
H12A_10.48130.73720.42710.105*
H12B_10.49480.74520.18430.105*
C13_10.3536 (4)0.76712 (16)0.2873 (8)0.0671 (14)
C14_10.2728 (4)0.75164 (14)0.4444 (8)0.0629 (13)
H14_10.31570.74860.58030.075*
C15_10.1983 (4)0.78577 (15)0.4785 (10)0.0891 (18)
H15A_10.16770.78420.61710.107*
H15B_10.13910.78620.36840.107*
C16_10.2756 (5)0.82251 (16)0.4648 (10)0.0924 (19)
H16A_10.24380.84130.36550.111*
H16B_10.28810.83490.60380.111*
C17_10.3840 (4)0.80754 (16)0.3855 (9)0.0782 (16)
H17_10.43230.80300.51310.094*
C18_10.2983 (5)0.77241 (17)0.0610 (9)0.0982 (19)
H18A_10.24220.79130.06620.147*
H18B_10.26650.74790.01040.147*
H18C_10.35180.78130.03420.147*
C19_10.2285 (5)0.63642 (17)0.0774 (8)0.0977 (19)
H19A_10.17400.65530.04190.147*
H19B_10.19860.61060.04700.147*
H19C_10.29040.64120.00580.147*
C20_10.4405 (5)0.83934 (18)0.2564 (12)0.108 (2)
H20_10.39090.84750.13700.130*
C21_10.5468 (6)0.8253 (2)0.1714 (14)0.144 (3)
H21A_10.57980.84590.09200.216*
H21B_10.53130.80300.07980.216*
H21C_10.59610.81810.28890.216*
C22_10.4691 (8)0.8750 (2)0.4087 (19)0.196 (5)
H22A_10.40140.88350.46300.236*
H22B_10.51380.86550.52990.236*
C23_10.5192 (11)0.9057 (3)0.336 (3)0.299 (9)
H23A_10.48140.91180.19990.359*
H23B_10.59160.89760.30410.359*
C24_10.5349 (13)0.9445 (4)0.460 (3)0.315 (10)
H24A_10.56750.96350.36810.378*
H24B_10.46320.95360.48940.378*
C25_10.5981 (19)0.9442 (7)0.653 (3)0.47 (2)
H25_10.58540.92170.74580.569*
C26_10.7053 (18)0.9439 (6)0.537 (5)0.463 (19)
H26A_10.76650.94390.64000.695*
H26B_10.71000.96680.44930.695*
H26C_10.70590.92100.44850.695*
C27_10.5904 (17)0.9862 (5)0.763 (4)0.52 (2)
H27A_10.63360.98680.89610.785*
H27B_10.51570.99100.78850.785*
H27C_10.61731.00590.67000.785*
O03_20.3038 (4)0.46414 (13)0.3475 (9)0.1279 (19)
H03_20.257 (5)0.4827 (17)0.374 (11)0.154*
C01_20.1222 (4)0.37655 (16)0.4297 (10)0.0825 (17)
H01A_20.05000.36910.36850.099*
H01B_20.11740.37920.58270.099*
C02_20.1543 (5)0.41596 (17)0.3411 (11)0.0964 (19)
H02A_20.10150.43510.37680.116*
H02B_20.15430.41430.18670.116*
C03_20.2684 (5)0.42884 (18)0.4346 (11)0.0920 (19)
H03C_20.26580.43210.58940.110*
C04_20.3487 (4)0.39775 (17)0.3917 (10)0.0894 (18)
H04A_20.35780.39660.23940.107*
H04B_20.41890.40500.46250.107*
C05_20.3143 (4)0.35807 (17)0.4664 (9)0.0708 (15)
C06_20.3803 (4)0.33699 (19)0.5927 (9)0.0819 (17)
H06_20.44710.34850.64030.098*
C07_20.3561 (4)0.29626 (19)0.6648 (8)0.0817 (17)
H07A_20.34310.29680.81570.098*
H07B_20.41950.28050.64740.098*
C08_20.2574 (4)0.27713 (15)0.5421 (8)0.0639 (14)
H08_20.27860.26970.39990.077*
C09_20.1665 (4)0.30656 (16)0.5165 (8)0.0638 (14)
H09_20.15370.31570.66080.077*
C10_20.1998 (4)0.34363 (16)0.3881 (8)0.0662 (14)
C11_20.0579 (4)0.28734 (16)0.4266 (9)0.0804 (16)
H11A_20.00010.30580.43790.096*
H11B_20.06350.28170.27620.096*
C12_20.0261 (4)0.24938 (16)0.5407 (9)0.0796 (17)
H12A_20.00940.25550.68590.096*
H12B_20.03920.23780.46790.096*
C13_20.1171 (4)0.21994 (16)0.5452 (8)0.0664 (14)
C14_20.2181 (4)0.24098 (16)0.6537 (8)0.0671 (14)
H14_20.19570.25000.79230.081*
C15_20.2983 (5)0.20820 (19)0.7040 (10)0.102 (2)
H15A_20.34800.21510.82560.122*
H15B_20.34050.20290.58220.122*
C16_20.2253 (5)0.1728 (2)0.7546 (11)0.105 (2)
H16A_20.23460.16640.90500.126*
H16B_20.24370.15020.67140.126*
C17_20.1052 (4)0.18472 (17)0.6948 (9)0.0786 (16)
H17_20.07670.19480.82590.094*
C18_20.1385 (5)0.20632 (18)0.3183 (8)0.0991 (19)
H18A_20.19600.18780.32530.149*
H18B_20.15960.22840.23510.149*
H18C_20.07310.19420.25270.149*
C19_20.2000 (5)0.33482 (17)0.1478 (8)0.0918 (18)
H19A_20.12870.32560.09550.138*
H19B_20.25230.31510.12420.138*
H19C_20.21940.35820.07340.138*
C20_20.0321 (5)0.1498 (2)0.6243 (12)0.105 (2)
H20_20.06630.13570.51120.126*
C21_20.0835 (5)0.1601 (2)0.5440 (12)0.127 (3)
H21A_20.12430.13670.50310.191*
H21B_20.08030.17700.42280.191*
H21C_20.11860.17320.65550.191*
C22_20.0259 (8)0.1221 (3)0.8275 (19)0.187 (5)
H22A_20.09980.11750.88460.224*
H22B_20.01090.13580.93640.224*
C23_20.0273 (10)0.0863 (3)0.789 (2)0.285 (8)
H23A_20.00400.07600.65580.342*
H23B_20.10490.09080.76890.342*
C24_20.0110 (12)0.0547 (5)0.959 (3)0.337 (13)
H24A_20.02320.02960.88780.404*
H24B_20.06520.05611.01080.404*
C25_20.0714 (18)0.0540 (7)1.135 (4)0.273 (18)0.60 (3)
H25A_20.04700.07491.23540.328*0.60 (3)
C25'_20.0973 (18)0.0309 (8)1.021 (4)0.29 (3)0.40 (3)
H25D_20.11990.01100.91340.348*0.40 (3)
C26_20.0445 (12)0.0125 (4)1.232 (2)0.285 (7)
H26A_20.08250.00881.35950.428*
H26B_20.03270.01111.26530.428*
H26C_20.06750.00741.12960.428*
C27_20.1933 (12)0.0538 (6)1.092 (4)0.423 (16)
H27A_20.22760.05311.22570.635*
H27B_20.21630.03111.00900.635*
H27C_20.21380.07691.01560.635*
O03_30.6596 (4)0.52112 (12)0.3104 (8)0.1163 (18)
H03_30.619 (6)0.5126 (9)0.231 (12)0.140*
C01_30.7837 (5)0.62178 (16)0.3648 (8)0.0854 (17)
H01A_30.85310.63060.43400.102*
H01B_30.72640.63420.43740.102*
C02_30.7716 (5)0.57771 (16)0.3920 (9)0.0871 (17)
H02A_30.83200.56500.33060.104*
H02B_30.77360.57150.54290.104*
C03_30.6654 (5)0.56260 (17)0.2840 (10)0.0874 (17)
H03C_30.60480.57420.35370.105*
C04_30.6581 (5)0.57375 (16)0.0492 (9)0.0856 (17)
H04A_30.71220.55960.02390.103*
H04B_30.58660.56590.01390.103*
C05_30.6763 (4)0.61705 (16)0.0158 (8)0.0687 (14)
C06_30.6088 (4)0.63771 (17)0.1082 (9)0.0777 (16)
H06_30.54670.62460.16770.093*
C07_30.6216 (4)0.67984 (16)0.1627 (8)0.0720 (14)
H07A_30.56720.69450.09320.086*
H07B_30.60820.68290.31580.086*
C08_30.7356 (4)0.69684 (15)0.0946 (7)0.0580 (13)
H08_30.78680.68850.19830.070*
C09_30.7727 (4)0.68042 (14)0.1274 (7)0.0611 (13)
H09_30.71500.68680.22150.073*
C10_30.7785 (4)0.63547 (15)0.1296 (8)0.0629 (13)
C11_30.8760 (4)0.70160 (15)0.2228 (8)0.0755 (15)
H11A_30.88660.69430.37170.091*
H11B_30.93790.69230.15030.091*
C12_30.8767 (4)0.74588 (15)0.2101 (8)0.0740 (15)
H12A_30.82460.75590.30520.089*
H12B_30.94860.75620.25790.089*
C13_30.8480 (4)0.75985 (14)0.0142 (7)0.0590 (13)
C14_30.7374 (4)0.74023 (14)0.0872 (7)0.0588 (13)
H14_30.68760.74710.02210.071*
C15_30.6991 (4)0.76305 (16)0.2862 (9)0.0813 (16)
H15A_30.62010.76440.29780.098*
H15B_30.72280.75080.41430.098*
C16_30.7527 (5)0.80443 (17)0.2543 (9)0.0962 (19)
H16A_30.79910.81060.36960.115*
H16B_30.69720.82400.25060.115*
C17_30.8210 (4)0.80332 (15)0.0382 (8)0.0736 (15)
H17_30.76980.80860.07130.088*
C18_30.9390 (4)0.74950 (17)0.1623 (8)0.0801 (16)
H18A_30.91990.75850.30430.120*
H18B_30.94700.72170.16470.120*
H18C_31.00670.76190.11000.120*
C19_30.8791 (4)0.62103 (17)0.0208 (9)0.0890 (17)
H19A_30.94420.63240.09110.133*
H19B_30.87440.62860.12660.133*
H19C_30.88120.59310.03010.133*
C20_30.9118 (6)0.83462 (18)0.0071 (14)0.107 (2)
H20_30.96870.82460.09360.128*
C21_30.9655 (12)0.8377 (4)0.197 (2)0.160 (7)0.636 (10)
H21A_31.02060.85810.19740.239*0.636 (10)
H21B_30.99890.81340.23320.239*0.636 (10)
H21C_30.91360.84360.29960.239*0.636 (10)
C22_30.8848 (11)0.8737 (3)0.1154 (19)0.125 (5)0.636 (10)
H22A_30.86560.86850.26540.150*0.636 (10)
H22B_30.82060.88370.05390.150*0.636 (10)
C23_30.9724 (14)0.9053 (4)0.100 (2)0.183 (9)0.636 (10)
H23A_31.01090.90360.03910.220*0.636 (10)
H23B_30.93690.93030.10640.220*0.636 (10)
C21'_30.862 (2)0.8664 (6)0.160 (3)0.158 (12)0.364 (10)
H21D_30.82870.85260.27210.237*0.364 (10)
H21E_30.80880.88190.08340.237*0.364 (10)
H21F_30.92050.88310.21960.237*0.364 (10)
C22'_30.9590 (13)0.8520 (5)0.168 (2)0.096 (6)0.364 (10)
H22D_30.90670.86910.23960.116*0.364 (10)
H22E_30.97640.83220.27030.116*0.364 (10)
C23'_31.0664 (14)0.8767 (5)0.102 (3)0.125 (8)0.364 (10)
H23D_31.06410.88840.03860.150*0.364 (10)
H23E_31.13140.86140.10790.150*0.364 (10)
C24_31.0583 (10)0.9055 (3)0.2704 (18)0.211 (5)
H24A_31.09390.88060.26190.253*
H24B_31.01890.90640.40930.253*
C25_31.1445 (15)0.9360 (5)0.267 (3)0.310 (10)
H25_31.10160.95870.23230.371*
C26_31.2205 (16)0.9370 (7)0.092 (3)0.408 (16)
H26A_31.18600.92790.03280.612*
H26B_31.24800.96330.06800.612*
H26C_31.27980.92030.11910.612*
C27_31.1783 (16)0.9480 (6)0.473 (3)0.451 (17)
H27A_31.11770.94520.57740.677*
H27B_31.23660.93190.51380.677*
H27C_31.20320.97480.46630.677*
O03_40.8078 (4)0.48701 (12)0.5852 (8)0.1149 (16)
H03_40.764 (5)0.4988 (12)0.472 (11)0.138*
C01_40.7955 (4)0.37707 (15)0.5893 (8)0.0733 (15)
H01A_40.84650.35850.53940.088*
H01B_40.72630.37250.50830.088*
C02_40.8374 (5)0.41792 (16)0.5407 (9)0.0850 (17)
H02A_40.91090.42170.60560.102*
H02B_40.84070.42080.38750.102*
C03_40.7653 (5)0.44855 (17)0.6233 (11)0.0925 (19)
H03C_40.69270.44560.54980.111*
C04_40.7549 (5)0.44307 (16)0.8608 (10)0.0904 (18)
H04A_40.70380.46170.91010.108*
H04B_40.82530.44850.93590.108*
C05_40.7158 (5)0.40182 (16)0.9153 (8)0.0703 (14)
C06_40.6313 (5)0.39738 (18)1.0307 (9)0.0825 (16)
H06_40.59640.41961.07350.099*
C07_40.5873 (4)0.35791 (16)1.0982 (8)0.0723 (15)
H07A_40.51810.35241.01910.087*
H07B_40.57370.35911.24860.087*
C08_40.6635 (4)0.32475 (15)1.0624 (7)0.0583 (13)
H08_40.72210.32561.17630.070*
C09_40.7153 (4)0.32984 (14)0.8455 (7)0.0566 (12)
H09_40.65400.33070.73770.068*
C10_40.7791 (4)0.36890 (15)0.8268 (7)0.0601 (13)
C11_40.7794 (4)0.29374 (14)0.7905 (8)0.0646 (13)
H11A_40.80100.29620.64500.078*
H11B_40.84560.29340.88360.078*
C12_40.7174 (4)0.25464 (15)0.8107 (7)0.0687 (14)
H12A_40.76600.23350.78550.082*
H12B_40.65720.25300.70270.082*
C13_40.6727 (4)0.24988 (15)1.0335 (8)0.0614 (13)
C14_40.6055 (4)0.28636 (15)1.0689 (7)0.0615 (14)
H14_40.55000.28650.94940.074*
C15_40.5436 (4)0.27589 (17)1.2647 (8)0.0777 (16)
H15A_40.47540.28961.26340.093*
H15B_40.58710.28261.39500.093*
C16_40.5222 (5)0.23178 (19)1.2489 (9)0.0923 (18)
H16A_40.44470.22601.22270.111*
H16B_40.54730.21931.38090.111*
C17_40.5864 (4)0.21675 (16)1.0592 (9)0.0737 (15)
H17_40.53590.21760.93190.088*
C18_40.7684 (4)0.24564 (17)1.2015 (8)0.0786 (16)
H18A_40.80720.22251.17210.118*
H18B_40.74080.24381.34100.118*
H18C_40.81700.26801.19660.118*
C19_40.8926 (4)0.36795 (16)0.9491 (8)0.0785 (16)
H19A_40.93360.34710.89410.118*
H19B_40.88350.36381.09820.118*
H19C_40.93110.39240.93080.118*
C20_40.6182 (6)0.17456 (18)1.0850 (12)0.104 (2)
H20_40.67050.17301.20920.124*
C21_40.6709 (8)0.1597 (2)0.8973 (17)0.178 (4)
H21A_40.68970.13300.92030.266*
H21B_40.73580.17510.87640.266*
H21C_40.62140.16140.77300.266*
C22_40.5179 (8)0.1482 (2)1.1270 (17)0.175 (4)
H22A_40.47830.16021.23800.210*
H22B_40.46970.14700.99810.210*
C23_40.5438 (9)0.1087 (3)1.191 (2)0.255 (7)
H23A_40.61680.10901.26010.306*
H23B_40.54420.09251.06400.306*
C24_40.4599 (15)0.0891 (6)1.351 (4)0.474 (19)
H24A_40.49040.06501.40620.569*
H24B_40.45410.10661.47180.569*
C25_40.3614 (12)0.0813 (5)1.265 (3)0.271 (8)
H25_40.32820.10461.20100.325*
C27_40.2815 (15)0.0584 (6)1.401 (4)0.52 (2)
H27A_40.21280.05451.32030.786*
H27B_40.27070.07291.52870.786*
H27C_40.31120.03351.43790.786*
C26_40.387 (3)0.0515 (8)1.097 (5)0.59 (3)
H26A_40.32030.04271.02120.889*
H26B_40.42180.02971.16540.889*
H26C_40.43470.06330.99910.889*
O_50.4736 (4)0.48828 (14)0.1161 (9)0.1127 (15)
H28_50.419 (5)0.4783 (19)0.197 (6)0.135*
C_50.4369 (7)0.4879 (3)0.1008 (16)0.169 (4)
H29A_50.37020.47260.11940.253*
H29B_50.49130.47660.18370.253*
H29C_50.42430.51410.14750.253*
O_61.0135 (4)0.5077 (2)0.7302 (11)0.151 (2)
H28_60.942 (7)0.507 (3)0.692 (4)0.181*
C_61.0284 (8)0.5072 (3)0.9446 (18)0.195 (4)
H29A_61.09110.49220.98560.292*
H29B_60.96500.49571.00380.292*
H29C_61.03970.53350.99740.292*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O03_10.108 (4)0.071 (3)0.177 (5)0.001 (2)0.033 (3)0.001 (3)
C01_10.061 (4)0.079 (4)0.131 (5)0.015 (3)0.019 (3)0.005 (4)
C02_10.082 (4)0.076 (4)0.142 (6)0.009 (3)0.022 (4)0.002 (4)
C03_10.087 (4)0.067 (4)0.109 (5)0.010 (3)0.011 (4)0.002 (3)
C04_10.077 (4)0.077 (4)0.086 (4)0.002 (3)0.007 (3)0.000 (3)
C05_10.049 (3)0.075 (4)0.058 (3)0.001 (3)0.002 (2)0.003 (3)
C06_10.057 (3)0.079 (4)0.074 (4)0.006 (3)0.012 (3)0.003 (3)
C07_10.063 (3)0.087 (4)0.071 (4)0.006 (3)0.010 (3)0.007 (3)
C08_10.059 (3)0.071 (4)0.050 (3)0.010 (3)0.008 (2)0.010 (3)
C09_10.052 (3)0.075 (4)0.056 (3)0.006 (3)0.005 (2)0.010 (3)
C10_10.065 (3)0.073 (4)0.063 (3)0.006 (3)0.010 (3)0.006 (3)
C11_10.072 (4)0.078 (4)0.128 (5)0.000 (3)0.040 (4)0.017 (4)
C12_10.067 (4)0.080 (4)0.120 (5)0.004 (3)0.027 (3)0.015 (4)
C13_10.058 (3)0.081 (4)0.062 (3)0.003 (3)0.010 (3)0.011 (3)
C14_10.057 (3)0.073 (4)0.060 (3)0.006 (3)0.007 (2)0.011 (3)
C15_10.075 (4)0.075 (4)0.120 (5)0.003 (3)0.029 (3)0.025 (3)
C16_10.091 (4)0.074 (4)0.114 (5)0.004 (3)0.019 (4)0.017 (4)
C17_10.063 (3)0.079 (4)0.093 (4)0.005 (3)0.003 (3)0.016 (3)
C18_10.126 (5)0.099 (5)0.069 (4)0.012 (4)0.002 (4)0.003 (3)
C19_10.127 (5)0.101 (5)0.064 (4)0.026 (4)0.013 (3)0.019 (3)
C20_10.091 (5)0.075 (4)0.161 (7)0.002 (4)0.038 (4)0.002 (4)
C21_10.113 (6)0.102 (5)0.225 (9)0.011 (4)0.085 (6)0.011 (5)
C22_10.176 (9)0.054 (5)0.373 (15)0.037 (5)0.144 (9)0.041 (7)
C23_10.225 (14)0.178 (12)0.50 (3)0.016 (11)0.066 (15)0.121 (15)
C24_10.259 (17)0.165 (12)0.52 (3)0.018 (11)0.07 (2)0.089 (16)
C25_10.52 (5)0.51 (4)0.39 (3)0.18 (4)0.07 (3)0.28 (3)
C26_10.37 (3)0.24 (2)0.77 (6)0.01 (2)0.04 (3)0.06 (3)
C27_10.57 (4)0.28 (2)0.69 (5)0.04 (2)0.14 (4)0.27 (3)
O03_20.094 (3)0.079 (3)0.215 (6)0.010 (3)0.048 (3)0.003 (3)
C01_20.054 (3)0.085 (4)0.109 (5)0.006 (3)0.003 (3)0.016 (4)
C02_20.071 (4)0.078 (4)0.140 (6)0.008 (3)0.006 (4)0.012 (4)
C03_20.073 (4)0.081 (4)0.123 (5)0.002 (4)0.018 (4)0.018 (4)
C04_20.063 (4)0.095 (5)0.111 (5)0.003 (3)0.009 (3)0.014 (4)
C05_20.050 (3)0.086 (4)0.076 (4)0.003 (3)0.005 (3)0.011 (3)
C06_20.050 (3)0.113 (5)0.082 (4)0.004 (3)0.000 (3)0.015 (4)
C07_20.046 (3)0.134 (5)0.065 (4)0.008 (3)0.008 (3)0.005 (3)
C08_20.049 (3)0.096 (4)0.047 (3)0.011 (3)0.000 (2)0.006 (3)
C09_20.043 (3)0.090 (4)0.058 (3)0.014 (3)0.005 (2)0.013 (3)
C10_20.050 (3)0.081 (4)0.066 (4)0.007 (3)0.009 (2)0.012 (3)
C11_20.052 (3)0.082 (4)0.103 (4)0.007 (3)0.023 (3)0.001 (3)
C12_20.054 (3)0.087 (4)0.097 (4)0.011 (3)0.012 (3)0.001 (3)
C13_20.061 (3)0.082 (4)0.056 (3)0.015 (3)0.002 (3)0.005 (3)
C14_20.053 (3)0.095 (4)0.053 (3)0.010 (3)0.004 (2)0.000 (3)
C15_20.069 (4)0.129 (5)0.109 (5)0.033 (4)0.002 (3)0.032 (4)
C16_20.077 (4)0.125 (5)0.114 (5)0.015 (4)0.002 (4)0.042 (4)
C17_20.067 (4)0.094 (4)0.075 (4)0.015 (3)0.005 (3)0.011 (3)
C18_20.135 (5)0.102 (5)0.061 (4)0.002 (4)0.010 (3)0.007 (3)
C19_20.102 (4)0.109 (5)0.064 (4)0.014 (4)0.004 (3)0.009 (3)
C20_20.090 (5)0.093 (5)0.133 (6)0.012 (4)0.003 (4)0.015 (4)
C21_20.096 (5)0.114 (6)0.168 (7)0.007 (4)0.025 (5)0.017 (5)
C22_20.138 (7)0.126 (8)0.286 (13)0.039 (6)0.050 (7)0.094 (8)
C23_20.195 (13)0.206 (13)0.45 (2)0.018 (10)0.063 (13)0.142 (15)
C24_20.288 (19)0.30 (2)0.43 (3)0.024 (15)0.003 (18)0.25 (2)
C25_20.32 (3)0.33 (4)0.17 (3)0.19 (3)0.01 (2)0.04 (2)
C25'_20.25 (4)0.50 (7)0.13 (3)0.09 (3)0.08 (2)0.20 (4)
C26_20.321 (18)0.247 (15)0.286 (18)0.020 (13)0.002 (14)0.099 (13)
C27_20.244 (19)0.43 (3)0.61 (4)0.12 (2)0.06 (2)0.22 (3)
O03_30.109 (4)0.085 (3)0.148 (5)0.016 (2)0.040 (3)0.030 (3)
C01_30.105 (4)0.082 (4)0.067 (4)0.001 (3)0.013 (3)0.004 (3)
C02_30.098 (4)0.076 (4)0.083 (4)0.014 (3)0.021 (3)0.020 (3)
C03_30.082 (4)0.069 (4)0.109 (5)0.004 (3)0.006 (3)0.023 (3)
C04_30.091 (4)0.082 (4)0.080 (4)0.012 (3)0.020 (3)0.006 (3)
C05_30.068 (4)0.073 (4)0.064 (3)0.003 (3)0.003 (3)0.001 (3)
C06_30.064 (4)0.089 (4)0.078 (4)0.010 (3)0.009 (3)0.002 (3)
C07_30.060 (3)0.087 (4)0.068 (4)0.002 (3)0.001 (3)0.011 (3)
C08_30.050 (3)0.077 (4)0.047 (3)0.004 (3)0.003 (2)0.002 (3)
C09_30.062 (3)0.066 (4)0.055 (3)0.001 (3)0.006 (2)0.001 (3)
C10_30.060 (3)0.074 (4)0.055 (3)0.000 (3)0.001 (2)0.000 (3)
C11_30.078 (4)0.080 (4)0.064 (3)0.010 (3)0.015 (3)0.005 (3)
C12_30.080 (4)0.080 (4)0.060 (3)0.004 (3)0.006 (3)0.007 (3)
C13_30.052 (3)0.070 (4)0.055 (3)0.001 (3)0.009 (2)0.003 (3)
C14_30.056 (3)0.069 (4)0.053 (3)0.011 (3)0.012 (2)0.008 (3)
C15_30.069 (3)0.094 (4)0.078 (4)0.009 (3)0.009 (3)0.021 (3)
C16_30.097 (4)0.092 (5)0.098 (5)0.003 (4)0.009 (4)0.026 (4)
C17_30.069 (3)0.076 (4)0.077 (4)0.002 (3)0.009 (3)0.009 (3)
C18_30.059 (3)0.108 (4)0.075 (4)0.003 (3)0.020 (3)0.003 (3)
C19_30.070 (4)0.094 (4)0.104 (5)0.009 (3)0.008 (3)0.007 (3)
C20_30.100 (5)0.081 (5)0.139 (7)0.009 (4)0.002 (5)0.001 (5)
C21_30.185 (14)0.102 (9)0.176 (13)0.047 (9)0.091 (11)0.055 (8)
C22_30.187 (14)0.070 (8)0.113 (10)0.022 (9)0.026 (9)0.029 (7)
C23_30.31 (2)0.110 (11)0.122 (11)0.094 (14)0.009 (12)0.027 (9)
C21'_30.23 (3)0.14 (2)0.099 (17)0.10 (2)0.032 (17)0.028 (15)
C22'_30.073 (12)0.106 (16)0.110 (15)0.021 (11)0.000 (10)0.007 (12)
C23'_30.104 (15)0.124 (19)0.15 (2)0.009 (13)0.035 (14)0.006 (14)
C24_30.286 (15)0.163 (11)0.179 (12)0.062 (10)0.006 (10)0.017 (9)
C25_30.39 (3)0.249 (16)0.28 (2)0.172 (18)0.061 (18)0.025 (16)
C26_30.36 (3)0.51 (3)0.33 (2)0.29 (2)0.00 (2)0.04 (2)
C27_30.45 (3)0.52 (3)0.40 (3)0.00 (2)0.15 (2)0.28 (3)
O03_40.114 (3)0.082 (3)0.143 (4)0.017 (3)0.029 (3)0.037 (3)
C01_40.077 (4)0.086 (4)0.056 (3)0.001 (3)0.004 (3)0.009 (3)
C02_40.100 (4)0.087 (4)0.066 (4)0.001 (4)0.004 (3)0.011 (3)
C03_40.089 (4)0.078 (5)0.107 (5)0.001 (4)0.026 (4)0.020 (4)
C04_40.095 (4)0.075 (4)0.102 (5)0.011 (3)0.007 (4)0.012 (4)
C05_40.069 (4)0.068 (4)0.073 (4)0.010 (3)0.006 (3)0.008 (3)
C06_40.072 (4)0.093 (5)0.084 (4)0.019 (3)0.004 (3)0.013 (3)
C07_40.057 (3)0.095 (4)0.065 (3)0.015 (3)0.004 (3)0.007 (3)
C08_40.049 (3)0.082 (4)0.044 (3)0.008 (3)0.000 (2)0.000 (3)
C09_40.055 (3)0.068 (3)0.047 (3)0.012 (3)0.003 (2)0.003 (2)
C10_40.053 (3)0.075 (4)0.052 (3)0.006 (3)0.005 (2)0.000 (3)
C11_40.066 (3)0.070 (4)0.059 (3)0.006 (3)0.010 (3)0.003 (3)
C12_40.074 (3)0.077 (4)0.055 (3)0.006 (3)0.004 (3)0.001 (3)
C13_40.050 (3)0.081 (4)0.053 (3)0.005 (3)0.003 (2)0.005 (3)
C14_40.051 (3)0.088 (4)0.045 (3)0.006 (3)0.000 (2)0.001 (3)
C15_40.061 (3)0.107 (5)0.068 (4)0.013 (3)0.014 (3)0.012 (3)
C16_40.079 (4)0.116 (5)0.082 (4)0.018 (4)0.020 (3)0.009 (4)
C17_40.061 (3)0.084 (4)0.075 (4)0.004 (3)0.002 (3)0.013 (3)
C18_40.062 (3)0.105 (4)0.067 (4)0.005 (3)0.008 (3)0.011 (3)
C19_40.053 (3)0.095 (4)0.085 (4)0.003 (3)0.014 (3)0.000 (3)
C20_40.102 (5)0.081 (5)0.128 (6)0.012 (4)0.011 (4)0.020 (4)
C21_40.212 (9)0.088 (6)0.247 (11)0.024 (6)0.112 (9)0.011 (6)
C22_40.203 (10)0.077 (6)0.248 (11)0.020 (6)0.048 (8)0.024 (6)
C23_40.232 (13)0.168 (10)0.370 (19)0.072 (10)0.095 (13)0.068 (11)
C24_40.31 (3)0.36 (3)0.75 (5)0.14 (2)0.04 (3)0.11 (3)
C25_40.202 (14)0.239 (16)0.37 (2)0.051 (13)0.029 (15)0.005 (14)
C27_40.34 (2)0.34 (3)0.92 (7)0.08 (2)0.29 (3)0.20 (3)
C26_40.63 (6)0.53 (5)0.63 (6)0.03 (4)0.12 (4)0.26 (4)
O_50.088 (3)0.119 (4)0.130 (4)0.023 (3)0.008 (3)0.013 (3)
C_50.149 (8)0.205 (10)0.147 (8)0.001 (7)0.032 (6)0.000 (7)
O_60.115 (4)0.191 (5)0.146 (5)0.036 (4)0.015 (4)0.024 (4)
C_60.190 (10)0.246 (12)0.142 (9)0.060 (8)0.010 (7)0.002 (9)
Geometric parameters (Å, º) top
O03_1—C03_11.442 (6)C01_3—C10_31.548 (7)
C01_1—C02_11.517 (7)C02_3—C03_31.506 (7)
C01_1—C10_11.519 (7)C03_3—C04_31.521 (7)
C02_1—C03_11.494 (8)C04_3—C05_31.511 (7)
C03_1—C04_11.491 (7)C05_3—C06_31.321 (7)
C04_1—C05_11.506 (7)C05_3—C10_31.523 (7)
C05_1—C06_11.306 (6)C06_3—C07_31.490 (7)
C05_1—C10_11.531 (7)C07_3—C08_31.535 (6)
C06_1—C07_11.500 (7)C08_3—C14_31.485 (6)
C07_1—C08_11.517 (6)C08_3—C09_31.549 (6)
C08_1—C14_11.506 (6)C09_3—C11_31.529 (6)
C08_1—C09_11.522 (6)C09_3—C10_31.542 (6)
C09_1—C11_11.536 (6)C10_3—C19_31.541 (7)
C09_1—C10_11.552 (6)C11_3—C12_31.518 (7)
C10_1—C19_11.568 (7)C12_3—C13_31.511 (6)
C11_1—C12_11.520 (7)C13_3—C17_31.539 (7)
C12_1—C13_11.515 (7)C13_3—C14_31.540 (6)
C13_1—C14_11.529 (7)C13_3—C18_31.546 (6)
C13_1—C17_11.539 (7)C14_3—C15_31.531 (6)
C13_1—C18_11.548 (7)C15_3—C16_31.552 (7)
C14_1—C15_11.526 (6)C16_3—C17_31.549 (7)
C15_1—C16_11.561 (7)C17_3—C20_31.528 (7)
C16_1—C17_11.550 (7)C20_3—C22'_31.331 (13)
C17_1—C20_11.536 (8)C20_3—C21_31.403 (11)
C20_1—C21_11.531 (8)C20_3—C22_31.538 (10)
C20_1—C22_11.565 (10)C20_3—C21'_31.661 (15)
C22_1—C23_11.302 (12)C22_3—C23_31.502 (12)
C23_1—C24_11.540 (12)C23_3—C24_31.547 (14)
C24_1—C25_11.395 (18)C22'_3—C23'_31.578 (16)
C25_1—C26_11.55 (2)C23'_3—C24_31.449 (16)
C25_1—C27_11.600 (17)C24_3—C25_31.465 (12)
O03_2—C03_21.398 (7)C25_3—C26_31.396 (15)
C01_2—C02_21.513 (7)C25_3—C27_31.443 (14)
C01_2—C10_21.528 (6)O03_4—C03_41.429 (6)
C02_2—C03_21.535 (8)C01_4—C02_41.516 (7)
C03_2—C04_21.505 (7)C01_4—C10_41.542 (6)
C04_2—C05_21.497 (7)C02_4—C03_41.502 (7)
C05_2—C06_21.326 (7)C03_4—C04_41.515 (8)
C05_2—C10_21.528 (7)C04_4—C05_41.526 (7)
C06_2—C07_21.496 (7)C05_4—C06_41.309 (7)
C07_2—C08_21.523 (7)C05_4—C10_41.510 (7)
C08_2—C14_21.507 (7)C06_4—C07_41.513 (8)
C08_2—C09_21.526 (6)C07_4—C08_41.515 (6)
C09_2—C11_21.542 (6)C08_4—C14_41.479 (6)
C09_2—C10_21.565 (7)C08_4—C09_41.548 (6)
C10_2—C19_21.537 (7)C09_4—C11_41.533 (6)
C11_2—C12_21.539 (7)C09_4—C10_41.540 (6)
C12_2—C13_21.524 (7)C10_4—C19_41.547 (6)
C13_2—C14_21.535 (7)C11_4—C12_41.531 (6)
C13_2—C18_21.537 (7)C12_4—C13_41.542 (6)
C13_2—C17_21.541 (7)C13_4—C18_41.537 (6)
C14_2—C15_21.533 (7)C13_4—C14_41.539 (6)
C15_2—C16_21.534 (8)C13_4—C17_41.547 (7)
C16_2—C17_21.564 (7)C14_4—C15_41.525 (7)
C17_2—C20_21.522 (8)C15_4—C16_41.527 (7)
C20_2—C21_21.526 (8)C16_4—C17_41.562 (7)
C20_2—C22_21.596 (10)C17_4—C20_41.513 (7)
C22_2—C23_21.386 (11)C20_4—C21_41.475 (10)
C23_2—C24_21.531 (12)C20_4—C22_41.543 (9)
C24_2—C25_21.365 (17)C22_4—C23_41.451 (10)
C24_2—C25'_21.394 (18)C23_4—C24_41.620 (15)
C25_2—C27_21.502 (19)C24_4—C25_41.312 (16)
C25_2—C26_21.582 (18)C25_4—C26_41.516 (17)
C25'_2—C27_21.52 (2)C25_4—C27_41.540 (14)
C25'_2—C26_21.574 (19)O_5—C_51.406 (8)
O03_3—C03_31.431 (6)O_6—C_61.346 (9)
C01_3—C02_31.523 (7)
C02_1—C01_1—C10_1115.1 (5)O03_3—C03_3—C02_3108.2 (4)
C03_1—C02_1—C01_1110.2 (5)O03_3—C03_3—C04_3111.5 (5)
O03_1—C03_1—C04_1111.1 (5)C02_3—C03_3—C04_3110.4 (5)
O03_1—C03_1—C02_1107.4 (5)C05_3—C04_3—C03_3112.6 (5)
C04_1—C03_1—C02_1110.9 (5)C06_3—C05_3—C04_3122.1 (5)
C03_1—C04_1—C05_1112.1 (5)C06_3—C05_3—C10_3121.7 (5)
C06_1—C05_1—C04_1121.1 (5)C04_3—C05_3—C10_3116.1 (5)
C06_1—C05_1—C10_1123.2 (5)C05_3—C06_3—C07_3126.9 (5)
C04_1—C05_1—C10_1115.7 (5)C06_3—C07_3—C08_3112.6 (4)
C05_1—C06_1—C07_1125.2 (5)C14_3—C08_3—C07_3111.9 (4)
C06_1—C07_1—C08_1113.2 (4)C14_3—C08_3—C09_3110.1 (4)
C14_1—C08_1—C07_1110.9 (4)C07_3—C08_3—C09_3109.1 (4)
C14_1—C08_1—C09_1110.5 (4)C11_3—C09_3—C10_3114.2 (4)
C07_1—C08_1—C09_1110.1 (4)C11_3—C09_3—C08_3111.8 (4)
C08_1—C09_1—C11_1111.1 (4)C10_3—C09_3—C08_3113.1 (4)
C08_1—C09_1—C10_1114.1 (4)C05_3—C10_3—C19_3108.6 (4)
C11_1—C09_1—C10_1113.9 (4)C05_3—C10_3—C09_3110.4 (4)
C01_1—C10_1—C05_1107.9 (4)C19_3—C10_3—C09_3112.0 (4)
C01_1—C10_1—C09_1109.9 (4)C05_3—C10_3—C01_3108.0 (4)
C05_1—C10_1—C09_1110.1 (4)C19_3—C10_3—C01_3109.4 (4)
C01_1—C10_1—C19_1110.7 (4)C09_3—C10_3—C01_3108.4 (4)
C05_1—C10_1—C19_1107.5 (4)C12_3—C11_3—C09_3115.9 (4)
C09_1—C10_1—C19_1110.6 (4)C13_3—C12_3—C11_3111.9 (4)
C12_1—C11_1—C09_1113.8 (4)C12_3—C13_3—C17_3116.4 (4)
C13_1—C12_1—C11_1112.8 (4)C12_3—C13_3—C14_3106.9 (4)
C12_1—C13_1—C14_1105.7 (4)C17_3—C13_3—C14_3101.0 (4)
C12_1—C13_1—C17_1117.4 (4)C12_3—C13_3—C18_3110.2 (4)
C14_1—C13_1—C17_1100.8 (4)C17_3—C13_3—C18_3109.9 (4)
C12_1—C13_1—C18_1111.4 (5)C14_3—C13_3—C18_3112.1 (4)
C14_1—C13_1—C18_1111.8 (4)C08_3—C14_3—C15_3119.6 (4)
C17_1—C13_1—C18_1109.2 (5)C08_3—C14_3—C13_3115.5 (4)
C08_1—C14_1—C15_1118.9 (4)C15_3—C14_3—C13_3104.3 (4)
C08_1—C14_1—C13_1115.8 (4)C14_3—C15_3—C16_3105.1 (4)
C15_1—C14_1—C13_1104.5 (4)C17_3—C16_3—C15_3106.0 (4)
C14_1—C15_1—C16_1103.7 (4)C20_3—C17_3—C13_3120.0 (4)
C17_1—C16_1—C15_1106.0 (4)C20_3—C17_3—C16_3115.6 (5)
C20_1—C17_1—C13_1121.2 (5)C13_3—C17_3—C16_3103.2 (4)
C20_1—C17_1—C16_1110.4 (5)C22'_3—C20_3—C21_3117.8 (10)
C13_1—C17_1—C16_1104.6 (4)C22'_3—C20_3—C17_3123.4 (9)
C21_1—C20_1—C17_1111.8 (5)C21_3—C20_3—C17_3116.8 (7)
C21_1—C20_1—C22_1108.1 (6)C21_3—C20_3—C22_3115.3 (8)
C17_1—C20_1—C22_1108.0 (6)C17_3—C20_3—C22_3114.0 (6)
C23_1—C22_1—C20_1119.4 (10)C22'_3—C20_3—C21'_3112.5 (10)
C22_1—C23_1—C24_1123.3 (13)C17_3—C20_3—C21'_3103.8 (8)
C25_1—C24_1—C23_1117.6 (15)C23_3—C22_3—C20_3117.0 (10)
C24_1—C25_1—C26_192 (2)C22_3—C23_3—C24_3117.7 (11)
C24_1—C25_1—C27_1107.7 (17)C20_3—C22'_3—C23'_3114.9 (12)
C26_1—C25_1—C27_1107.6 (17)C24_3—C23'_3—C22'_398.2 (12)
C02_2—C01_2—C10_2115.2 (5)C23'_3—C24_3—C25_3116.7 (12)
C01_2—C02_2—C03_2110.0 (5)C25_3—C24_3—C23_3120.3 (11)
O03_2—C03_2—C04_2109.1 (5)C26_3—C25_3—C27_3119.4 (15)
O03_2—C03_2—C02_2111.9 (6)C26_3—C25_3—C24_3117.2 (13)
C04_2—C03_2—C02_2109.5 (5)C27_3—C25_3—C24_3115.5 (14)
C05_2—C04_2—C03_2113.3 (5)C02_4—C01_4—C10_4115.3 (4)
C06_2—C05_2—C04_2121.4 (5)C03_4—C02_4—C01_4111.5 (5)
C06_2—C05_2—C10_2122.6 (5)O03_4—C03_4—C02_4111.3 (5)
C04_2—C05_2—C10_2116.0 (5)O03_4—C03_4—C04_4109.5 (5)
C05_2—C06_2—C07_2125.3 (5)C02_4—C03_4—C04_4109.8 (4)
C06_2—C07_2—C08_2113.0 (4)C03_4—C04_4—C05_4112.5 (5)
C14_2—C08_2—C07_2111.3 (4)C06_4—C05_4—C10_4125.1 (5)
C14_2—C08_2—C09_2110.4 (4)C06_4—C05_4—C04_4119.0 (5)
C07_2—C08_2—C09_2109.2 (4)C10_4—C05_4—C04_4115.9 (5)
C08_2—C09_2—C11_2112.0 (4)C05_4—C06_4—C07_4123.3 (5)
C08_2—C09_2—C10_2112.9 (4)C06_4—C07_4—C08_4113.7 (4)
C11_2—C09_2—C10_2112.5 (4)C14_4—C08_4—C07_4111.3 (4)
C01_2—C10_2—C05_2106.9 (4)C14_4—C08_4—C09_4110.0 (4)
C01_2—C10_2—C19_2110.7 (4)C07_4—C08_4—C09_4110.0 (4)
C05_2—C10_2—C19_2108.2 (4)C11_4—C09_4—C10_4114.4 (4)
C01_2—C10_2—C09_2109.5 (4)C11_4—C09_4—C08_4111.0 (4)
C05_2—C10_2—C09_2109.8 (4)C10_4—C09_4—C08_4113.3 (4)
C19_2—C10_2—C09_2111.5 (4)C05_4—C10_4—C09_4110.2 (4)
C12_2—C11_2—C09_2113.9 (4)C05_4—C10_4—C01_4108.7 (4)
C13_2—C12_2—C11_2111.9 (4)C09_4—C10_4—C01_4109.1 (4)
C12_2—C13_2—C14_2105.9 (4)C05_4—C10_4—C19_4108.8 (4)
C12_2—C13_2—C18_2111.0 (4)C09_4—C10_4—C19_4111.5 (4)
C14_2—C13_2—C18_2111.4 (4)C01_4—C10_4—C19_4108.6 (4)
C12_2—C13_2—C17_2116.5 (4)C12_4—C11_4—C09_4115.0 (4)
C14_2—C13_2—C17_2100.6 (4)C11_4—C12_4—C13_4111.6 (4)
C18_2—C13_2—C17_2110.8 (5)C18_4—C13_4—C14_4113.0 (4)
C08_2—C14_2—C15_2119.1 (4)C18_4—C13_4—C12_4109.4 (4)
C08_2—C14_2—C13_2115.5 (4)C14_4—C13_4—C12_4105.9 (4)
C15_2—C14_2—C13_2104.2 (5)C18_4—C13_4—C17_4110.0 (4)
C14_2—C15_2—C16_2104.4 (4)C14_4—C13_4—C17_4101.4 (4)
C15_2—C16_2—C17_2106.3 (5)C12_4—C13_4—C17_4116.9 (4)
C20_2—C17_2—C13_2120.1 (5)C08_4—C14_4—C15_4119.0 (4)
C20_2—C17_2—C16_2112.1 (5)C08_4—C14_4—C13_4117.1 (4)
C13_2—C17_2—C16_2104.3 (4)C15_4—C14_4—C13_4103.3 (4)
C17_2—C20_2—C21_2114.5 (5)C14_4—C15_4—C16_4105.1 (4)
C17_2—C20_2—C22_2106.4 (6)C15_4—C16_4—C17_4106.9 (4)
C21_2—C20_2—C22_2109.1 (6)C20_4—C17_4—C13_4121.7 (4)
C23_2—C22_2—C20_2115.2 (10)C20_4—C17_4—C16_4112.6 (5)
C22_2—C23_2—C24_2117.5 (12)C13_4—C17_4—C16_4102.6 (4)
C25_2—C24_2—C23_2120.8 (14)C21_4—C20_4—C17_4112.2 (6)
C25'_2—C24_2—C23_2122.0 (13)C21_4—C20_4—C22_4109.5 (7)
C24_2—C25_2—C27_2116.3 (18)C17_4—C20_4—C22_4110.9 (6)
C24_2—C25_2—C26_2101.8 (15)C23_4—C22_4—C20_4114.4 (8)
C27_2—C25_2—C26_2105.5 (16)C22_4—C23_4—C24_4114.2 (12)
C24_2—C25'_2—C27_2113.4 (19)C25_4—C24_4—C23_4114.8 (16)
C24_2—C25'_2—C26_2100.9 (16)C24_4—C25_4—C26_4100 (2)
C27_2—C25'_2—C26_2105.0 (15)C24_4—C25_4—C27_4117.5 (16)
C02_3—C01_3—C10_3114.3 (4)C26_4—C25_4—C27_4102.5 (13)
C03_3—C02_3—C01_3110.6 (5)

Experimental details

Crystal data
Chemical formulaC27H46O·0.5CH4O
Mr402.66
Crystal system, space groupTriclinic, P1
Temperature (K)293
a, b, c (Å)12.2735 (17), 34.237 (7), 6.2739 (8)
α, β, γ (°)90.224 (14), 93.705 (10), 91.576 (14)
V3)2629.8 (7)
Z4
Radiation typeCu Kα
µ (mm1)0.45
Crystal size (mm)0.50 × 0.30 × 0.10
Data collection
DiffractometerSyntex P1
diffractometer
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
7176, 7176, 5452
Rint0.000
θmax (°)57.4
(sin θ/λ)max1)0.546
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.054, 0.102, 2.09
No. of reflections6750
No. of parameters1097
No. of restraints393
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.17, 0.15

Computer programs: Syntex P1 Software (Sparks, 1970), Syntex P1 Software, SYNOUT (Sparks, 1970), Patterson search (Schilling, 1970) and MULTAN (Germain et al., 1971), SHELXL97 (Sheldrick, 1997), SHELXTL (Sheldrick, 1994), SHELXL97.

 

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