#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100213.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2100213
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  346
_journal_page_last  356
_chemical_formula_moiety  'C24 H38 O5'
_chemical_formula_sum  'C24 H38 O5'
_chemical_formula_weight  406.54
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  6.31220(10)
_cell_length_b  10.8884(2)
_cell_length_c  32.0624(7)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2203.64(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.225
_diffrn_ambient_temperature  295
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1 0.6355(5) 1.2414(2) 0.30325(8) 0.0532(6) Uani d . 1 . . C
  H1A 0.5160 1.2620 0.2856 0.064 Uiso calc R 1 . . H
  H1B 0.6470 1.3048 0.3244 0.064 Uiso calc R 1 . . H
  C2 0.8364(5) 1.2430(2) 0.27674(8) 0.0509(6) Uani d . 1 . . C
  H2A 0.8495 1.3219 0.2629 0.061 Uiso calc R 1 . . H
  H2B 0.9593 1.2318 0.2945 0.061 Uiso calc R 1 . . H
  C3 0.8280(4) 1.1414(2) 0.24449(7) 0.0459(5) Uani d . 1 . . C
  H3 0.7114 1.1581 0.2251 0.055 Uiso calc R 1 . . H
  C4 0.7928(4) 1.0181(2) 0.26448(7) 0.0457(5) Uani d . 1 . . C
  H4A 0.9148 0.9979 0.2815 0.055 Uiso calc R 1 . . H
  H4B 0.7812 0.9563 0.2428 0.055 Uiso calc R 1 . . H
  C5 0.5930(4) 1.0144(2) 0.29169(7) 0.0489(6) Uani d . 1 . . C
  H5A 0.4723 1.0289 0.2731 0.059 Uiso calc R 1 . . H
  C6 0.5608(5) 0.8869(3) 0.31102(8) 0.0566(7) Uani d . 1 . . C
  H6A 0.4154 0.8804 0.3206 0.068 Uiso calc R 1 . . H
  H6B 0.5813 0.8255 0.2895 0.068 Uiso calc R 1 . . H
  C7 0.7072(4) 0.8572(2) 0.34730(7) 0.0485(6) Uani d . 1 . . C
  H7 0.6565 0.7819 0.3607 0.058 Uiso calc R 1 . . H
  C8 0.7078(4) 0.9600(2) 0.37976(7) 0.0401(5) Uani d . 1 . . C
  H8 0.5655 0.9643 0.3919 0.048 Uiso calc R 1 . . H
  C9 0.7553(4) 1.0860(2) 0.35923(7) 0.0374(5) Uani d . 1 . . C
  H9 0.8905 1.0762 0.3446 0.045 Uiso calc R 1 . . H
  C10 0.5886(4) 1.1177(2) 0.32515(7) 0.0458(6) Uani d . 1 . . C
  C11 0.7898(4) 1.1899(2) 0.39118(7) 0.0457(5) Uani d . 1 . . C
  H11A 0.8616 1.2573 0.3774 0.055 Uiso calc R 1 . . H
  H11B 0.6525 1.2196 0.4003 0.055 Uiso calc R 1 . . H
  C12 0.9175(4) 1.1533(2) 0.42950(7) 0.0417(5) Uani d . 1 . . C
  C13 0.8506(3) 1.0350(2) 0.45024(6) 0.0368(5) Uani d . 1 . . C
  C14 0.8629(4) 0.9380(2) 0.41498(6) 0.0378(5) Uani d . 1 . . C
  H14 1.0052 0.9441 0.4029 0.045 Uiso calc R 1 . . H
  C15 0.8549(5) 0.8172(2) 0.43895(7) 0.0490(6) Uani d . 1 . . C
  H15A 0.9088 0.7500 0.4222 0.059 Uiso calc R 1 . . H
  H15B 0.7114 0.7982 0.4476 0.059 Uiso calc R 1 . . H
  C16 0.9976(5) 0.8409(2) 0.47664(8) 0.0539(7) Uani d . 1 . . C
  H16A 1.1379 0.8074 0.4718 0.065 Uiso calc R 1 . . H
  H16B 0.9388 0.8024 0.5014 0.065 Uiso calc R 1 . . H
  C17 1.0095(4) 0.9831(2) 0.48253(7) 0.0392(5) Uani d . 1 . . C
  H17 1.1502 1.0073 0.4725 0.047 Uiso calc R 1 . . H
  C18 0.6251(4) 1.0511(3) 0.46784(7) 0.0496(6) Uani d . 1 . . C
  H18A 0.5336 1.0823 0.4464 0.060 Uiso calc R 1 . . H
  H18B 0.6284 1.1078 0.4907 0.060 Uiso calc R 1 . . H
  H18C 0.5728 0.9732 0.4773 0.060 Uiso calc R 1 . . H
  C19 0.3648(4) 1.1276(3) 0.34388(9) 0.0680(8) Uani d . 1 . . C
  H19A 0.2645 1.1435 0.3220 0.082 Uiso calc R 1 . . H
  H19B 0.3612 1.1936 0.3637 0.082 Uiso calc R 1 . . H
  H19C 0.3292 1.0520 0.3576 0.082 Uiso calc R 1 . . H
  C20 0.9966(3) 1.0296(2) 0.52814(7) 0.0392(5) Uani d . 1 . . C
  H20 0.9455 1.1145 0.5276 0.047 Uiso calc R 1 . . H
  C21 1.2203(4) 1.0298(3) 0.54682(8) 0.0529(6) Uani d . 1 . . C
  H21A 1.3038 1.0923 0.5336 0.064 Uiso calc R 1 . . H
  H21B 1.2852 0.9511 0.5424 0.064 Uiso calc R 1 . . H
  H21C 1.2120 1.0460 0.5762 0.064 Uiso calc R 1 . . H
  C22 0.8495(4) 0.9551(2) 0.55686(6) 0.0419(5) Uani d . 1 . . C
  H22A 0.7213 0.9346 0.5417 0.050 Uiso calc R 1 . . H
  H22B 0.9192 0.8789 0.5644 0.050 Uiso calc R 1 . . H
  C23 0.7903(4) 1.0241(2) 0.59641(7) 0.0484(6) Uani d . 1 . . C
  H23A 0.9181 1.0568 0.6090 0.058 Uiso calc R 1 . . H
  H23B 0.7003 1.0930 0.5891 0.058 Uiso calc R 1 . . H
  C24 0.6776(4) 0.9465(2) 0.62792(7) 0.0475(6) Uani d . 1 . . C
  O25 1.0238(3) 1.13399(19) 0.22117(5) 0.0537(5) Uani d . 1 . . O
  O26 1.0688(3) 1.21337(17) 0.44101(6) 0.0603(5) Uani d . 1 . . O
  O27 0.6826(4) 0.83553(19) 0.62793(6) 0.0695(6) Uani d . 1 . . O
  O28 0.5780(4) 1.0114(2) 0.65676(6) 0.0706(6) Uani d . 1 . . O
  O29 0.9180(3) 0.83479(16) 0.33116(5) 0.0517(4) Uani d . 1 . . O
  H25 1.046(5) 1.211(4) 0.2099(10) 0.083(11) Uiso d . 1 . . H
  H28 0.531(7) 0.963(4) 0.6783(16) 0.128(17) Uiso d . 1 . . H
  H29 0.987(6) 0.783(3) 0.3514(10) 0.082(11) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  C1 0.0611(16) 0.0530(14) 0.0454(13) 0.0175(13) -0.0064(12) 0.0040(11)
  C2 0.0661(17) 0.0428(12) 0.0438(12) 0.0024(12) -0.0054(12) 0.0077(10)
  C3 0.0515(13) 0.0513(13) 0.0348(11) 0.0041(12) -0.0061(10) 0.0063(10)
  C4 0.0534(13) 0.0468(12) 0.0368(11) -0.0001(12) -0.0034(10) 0.0014(10)
  C5 0.0441(13) 0.0601(15) 0.0425(12) -0.0048(12) -0.0090(10) 0.0021(11)
  C6 0.0597(16) 0.0633(16) 0.0469(13) -0.0237(14) -0.0055(12) 0.0006(12)
  C7 0.0642(15) 0.0419(12) 0.0394(12) -0.0134(12) 0.0017(11) -0.0010(10)
  C8 0.0408(11) 0.0418(12) 0.0376(10) -0.0050(10) 0.0036(9) 0.0007(9)
  C9 0.0357(11) 0.0395(11) 0.0370(11) 0.0003(9) 0.0012(8) 0.0004(9)
  C10 0.0377(11) 0.0565(14) 0.0432(12) 0.0058(12) -0.0020(10) 0.0028(11)
  C11 0.0586(14) 0.0384(11) 0.0402(12) 0.0041(11) -0.0018(11) 0.0030(10)
  C12 0.0509(13) 0.0370(11) 0.0372(11) 0.0020(11) 0.0032(10) -0.0044(9)
  C13 0.0398(11) 0.0383(11) 0.0324(10) 0.0016(9) 0.0051(9) 0.0006(9)
  C14 0.0424(11) 0.0358(10) 0.0354(10) -0.0025(10) 0.0052(9) 0.0007(9)
  C15 0.0711(17) 0.0357(11) 0.0404(12) -0.0002(12) 0.0052(12) 0.0024(9)
  C16 0.0775(18) 0.0435(13) 0.0405(12) 0.0163(13) 0.0016(12) -0.0018(10)
  C17 0.0403(11) 0.0430(11) 0.0344(10) 0.0046(10) 0.0060(9) 0.0015(9)
  C18 0.0424(12) 0.0663(16) 0.0401(11) 0.0068(12) 0.0072(10) 0.0004(11)
  C19 0.0421(14) 0.095(2) 0.0669(17) 0.0128(16) 0.0030(13) 0.0046(18)
  C20 0.0419(11) 0.0393(11) 0.0363(10) -0.0021(10) 0.0030(9) -0.0010(10)
  C21 0.0471(13) 0.0625(16) 0.0492(14) -0.0070(12) -0.0005(11) -0.0095(13)
  C22 0.0485(12) 0.0431(12) 0.0340(10) -0.0051(10) 0.0030(9) 0.0009(9)
  C23 0.0609(14) 0.0446(12) 0.0398(12) 0.0005(12) 0.0097(11) 0.0006(10)
  C24 0.0574(14) 0.0526(14) 0.0324(11) 0.0014(13) 0.0024(10) 0.0005(10)
  O25 0.0641(11) 0.0591(11) 0.0379(8) -0.0029(10) 0.0018(8) 0.0070(8)
  O26 0.0708(12) 0.0483(10) 0.0619(11) -0.0164(10) -0.0105(10) 0.0074(9)
  O27 0.0963(15) 0.0564(12) 0.0557(11) -0.0108(12) 0.0254(11) 0.0022(9)
  O28 0.0982(16) 0.0664(13) 0.0471(10) 0.0147(13) 0.0263(11) 0.0054(10)
  O29 0.0739(12) 0.0427(9) 0.0383(8) 0.0067(9) 0.0004(8) -0.0018(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C2 . 1.527(4) ?
  C1 C10 . 1.548(4) ?
  C1 H1A . 0.9700 ?
  C1 H1B . 0.9700 ?
  C2 C3 . 1.515(3) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  C3 O25 . 1.447(3) ?
  C3 C4 . 1.504(3) ?
  C3 H3 . 0.9800 ?
  C4 C5 . 1.534(3) ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?
  C5 C6 . 1.534(4) ?
  C5 C10 . 1.554(4) ?
  C5 H5A . 0.9800 ?
  C6 C7 . 1.520(4) ?
  C6 H6A . 0.9700 ?
  C6 H6B . 0.9700 ?
  C7 O29 . 1.448(3) ?
  C7 C8 . 1.529(3) ?
  C7 H7 . 0.9800 ?
  C8 C14 . 1.514(3) ?
  C8 C9 . 1.551(3) ?
  C8 H8 . 0.9800 ?
  C9 C11 . 1.541(3) ?
  C9 C10 . 1.556(3) ?
  C9 H9 . 0.9800 ?
  C10 C19 . 1.539(4) ?
  C11 C12 . 1.523(3) ?
  C11 H11A . 0.9700 ?
  C11 H11B . 0.9700 ?
  C12 O26 . 1.215(3) ?
  C12 C13 . 1.509(3) ?
  C13 C18 . 1.541(3) ?
  C13 C17 . 1.548(3) ?
  C13 C14 . 1.549(3) ?
  C14 C15 . 1.524(3) ?
  C14 H14 . 0.9800 ?
  C15 C16 . 1.529(4) ?
  C15 H15A . 0.9700 ?
  C15 H15B . 0.9700 ?
  C16 C17 . 1.562(3) ?
  C16 H16A . 0.9700 ?
  C16 H16B . 0.9700 ?
  C17 C20 . 1.550(3) ?
  C17 H17 . 0.9800 ?
  C18 H18A . 0.9600 ?
  C18 H18B . 0.9600 ?
  C18 H18C . 0.9600 ?
  C19 H19A . 0.9600 ?
  C19 H19B . 0.9600 ?
  C19 H19C . 0.9600 ?
  C20 C21 . 1.534(3) ?
  C20 C22 . 1.538(3) ?
  C20 H20 . 0.9800 ?
  C21 H21A . 0.9600 ?
  C21 H21B . 0.9600 ?
  C21 H21C . 0.9600 ?
  C22 C23 . 1.520(3) ?
  C22 H22A . 0.9700 ?
  C22 H22B . 0.9700 ?
  C23 C24 . 1.497(3) ?
  C23 H23A . 0.9700 ?
  C23 H23B . 0.9700 ?
  C24 O27 . 1.208(3) ?
  C24 O28 . 1.323(3) ?
  O25 H25 . 0.92(4) ?
  O28 H28 . 0.92(5) ?
  O29 H29 . 0.96(4) ?