#------------------------------------------------------------------------------
#$Date: 2011-09-28 16:24:46 +0200 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/02/2100212.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_2100212
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              346
_journal_page_last               356
_journal_volume                  61
_journal_year                    2005
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.98790(10)
_cell_length_b                   9.40280(10)
_cell_length_c                   26.4369(4)
_cell_measurement_temperature    295
_cell_volume                     2234.22(5)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.209
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2100212
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'
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 0.2899(2) 0.5704(3) 0.09002(9) 0.0640(6) Uani d . 1 . . C
H1A 0.2150 0.5468 0.0650 0.077 Uiso calc R 1 . . H
H1B 0.2452 0.5584 0.1231 0.077 Uiso calc R 1 . . H
C2 0.3334(3) 0.7254(3) 0.08348(9) 0.0635(6) Uani d . 1 . . C
H2A 0.2455 0.7847 0.0864 0.076 Uiso calc R 1 . . H
H2B 0.4021 0.7525 0.1101 0.076 Uiso calc R 1 . . H
C3 0.4056(3) 0.7500(3) 0.03250(9) 0.0619(6) Uani d . 1 . . C
H3 0.3304 0.7382 0.0060 0.074 Uiso calc R 1 . . H
C4 0.5320(3) 0.6470(3) 0.02285(8) 0.0557(5) Uani d . 1 . . C
H4A 0.6147 0.6714 0.0448 0.067 Uiso calc R 1 . . H
H4B 0.5652 0.6579 -0.0118 0.067 Uiso calc R 1 . . H
C5 0.4901(3) 0.4906(3) 0.03182(8) 0.0557(5) Uani d . 1 . . C
H5 0.4160 0.4638 0.0064 0.067 Uiso calc R 1 . . H
C6 0.6293(3) 0.3977(3) 0.02333(8) 0.0646(6) Uani d . 1 . . C
H6A 0.6018 0.2979 0.0235 0.078 Uiso calc R 1 . . H
H6B 0.6734 0.4196 -0.0092 0.078 Uiso calc R 1 . . H
C7 0.7391(2) 0.4263(3) 0.06457(8) 0.0534(5) Uani d . 1 . . C
C8 0.6836(2) 0.3990(2) 0.11761(7) 0.0466(5) Uani d . 1 . . C
H8 0.6553 0.2986 0.1203 0.056 Uiso calc R 1 . . H
C9 0.5422(2) 0.4919(2) 0.12564(7) 0.0462(4) Uani d . 1 . . C
H9 0.5742 0.5908 0.1213 0.055 Uiso calc R 1 . . H
C10 0.4205(2) 0.4654(3) 0.08484(8) 0.0537(5) Uani d . 1 . . C
C11 0.4853(2) 0.4798(3) 0.18057(8) 0.0556(5) Uani d . 1 . . C
H11A 0.4042 0.5466 0.1852 0.067 Uiso calc R 1 . . H
H11B 0.4458 0.3848 0.1857 0.067 Uiso calc R 1 . . H
C12 0.6040(2) 0.5085(3) 0.22078(7) 0.0506(5) Uani d . 1 . . C
H12 0.5603 0.4839 0.2536 0.061 Uiso calc R 1 . . H
C13 0.7394(2) 0.4101(2) 0.21293(7) 0.0431(4) Uani d . 1 . . C
C14 0.7974(2) 0.4317(2) 0.15823(7) 0.0432(4) Uani d . 1 . . C
H14 0.8224 0.5327 0.1549 0.052 Uiso calc R 1 . . H
C15 0.9443(2) 0.3500(3) 0.15770(8) 0.0541(5) Uani d . 1 . . C
H15A 1.0127 0.3903 0.1332 0.065 Uiso calc R 1 . . H
H15B 0.9281 0.2506 0.1496 0.065 Uiso calc R 1 . . H
C16 1.0046(2) 0.3667(3) 0.21165(8) 0.0561(6) Uani d . 1 . . C
H16A 1.0959 0.4218 0.2114 0.067 Uiso calc R 1 . . H
H16B 1.0254 0.2743 0.2263 0.067 Uiso calc R 1 . . H
C17 0.8834(2) 0.4445(2) 0.24272(7) 0.0453(4) Uani d . 1 . . C
H17 0.9015 0.5466 0.2386 0.054 Uiso calc R 1 . . H
C18 0.6910(3) 0.2566(2) 0.22346(9) 0.0561(5) Uani d . 1 . . C
H18A 0.6332 0.2536 0.2540 0.067 Uiso calc R 1 . . H
H18B 0.7774 0.1976 0.2273 0.067 Uiso calc R 1 . . H
H18C 0.6320 0.2224 0.1957 0.067 Uiso calc R 1 . . H
C19 0.3559(3) 0.3147(3) 0.08837(11) 0.0785(8) Uani d . 1 . . C
H19A 0.3017 0.3048 0.1195 0.094 Uiso calc R 1 . . H
H19B 0.4355 0.2466 0.0876 0.094 Uiso calc R 1 . . H
H19C 0.2903 0.2983 0.0603 0.094 Uiso calc R 1 . . H
C20 0.8902(2) 0.4133(2) 0.30027(7) 0.0511(5) Uani d . 1 . . C
H20 0.8593 0.3146 0.3059 0.061 Uiso calc R 1 . . H
C21 0.7847(3) 0.5109(3) 0.32949(8) 0.0681(7) Uani d . 1 . . C
H21A 0.8041 0.5026 0.3651 0.082 Uiso calc R 1 . . H
H21B 0.6837 0.4838 0.3227 0.082 Uiso calc R 1 . . H
H21C 0.8001 0.6075 0.3190 0.082 Uiso calc R 1 . . H
C22 1.0507(3) 0.4298(3) 0.31846(8) 0.0572(5) Uani d . 1 . . C
H22A 1.1121 0.3619 0.3003 0.069 Uiso calc R 1 . . H
H22B 1.0850 0.5242 0.3093 0.069 Uiso calc R 1 . . H
C23 1.0761(3) 0.4089(3) 0.37480(9) 0.0696(7) Uani d . 1 . . C
H23A 1.0311 0.4874 0.3930 0.083 Uiso calc R 1 . . H
H23B 1.0273 0.3220 0.3855 0.083 Uiso calc R 1 . . H
C24 1.2379(3) 0.4007(3) 0.38822(9) 0.0608(6) Uani d . 1 . . C
O25 0.4613(2) 0.8939(2) 0.03084(8) 0.0791(6) Uani d . 1 . . O
O26 0.6460(2) 0.65463(19) 0.22323(6) 0.0626(4) Uani d . 1 . . O
O27 1.3292(3) 0.3376(3) 0.36384(8) 0.1006(8) Uani d . 1 . . O
O28 1.2734(3) 0.4657(2) 0.43049(7) 0.0815(6) Uani d . 1 . . O
O29 0.86061(18) 0.4784(2) 0.05647(6) 0.0717(5) Uani d . 1 . . O
H25 0.431(4) 0.935(4) 0.0040(14) 0.103(11) Uiso d . 1 . . H
H26 0.652(4) 0.692(4) 0.1941(12) 0.110(12) Uiso d . 1 . . H
H28 1.377(5) 0.442(4) 0.4406(15) 0.134(14) 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 0.0351(10) 0.0919(18) 0.0650(13) -0.0003(12) -0.0031(10) -0.0075(13)
C2 0.0438(11) 0.0825(17) 0.0643(13) 0.0168(12) -0.0106(10) -0.0090(12)
C3 0.0528(13) 0.0708(14) 0.0622(12) 0.0065(12) -0.0167(11) -0.0002(12)
C4 0.0456(11) 0.0733(15) 0.0481(10) 0.0024(11) -0.0045(9) 0.0019(10)
C5 0.0472(11) 0.0693(14) 0.0505(11) 0.0010(11) -0.0062(9) -0.0103(11)
C6 0.0687(15) 0.0749(16) 0.0504(11) 0.0133(14) 0.0034(11) -0.0120(11)
C7 0.0492(12) 0.0620(13) 0.0490(10) 0.0151(11) 0.0101(9) 0.0013(10)
C8 0.0418(10) 0.0491(11) 0.0490(10) 0.0018(9) 0.0092(8) 0.0012(9)
C9 0.0358(9) 0.0537(11) 0.0491(10) 0.0004(9) 0.0044(8) -0.0007(9)
C10 0.0402(10) 0.0639(13) 0.0570(11) -0.0063(10) -0.0025(9) -0.0056(10)
C11 0.0364(10) 0.0762(15) 0.0541(11) 0.0066(11) 0.0101(8) 0.0001(11)
C12 0.0408(10) 0.0655(13) 0.0454(10) 0.0053(10) 0.0090(8) 0.0018(10)
C13 0.0366(9) 0.0474(10) 0.0451(9) 0.0012(9) 0.0095(8) 0.0059(9)
C14 0.0375(9) 0.0456(10) 0.0466(9) 0.0026(9) 0.0092(8) 0.0047(8)
C15 0.0404(10) 0.0689(14) 0.0530(11) 0.0108(11) 0.0111(9) 0.0071(10)
C16 0.0422(10) 0.0688(14) 0.0572(12) 0.0096(11) 0.0056(9) 0.0086(11)
C17 0.0403(9) 0.0471(10) 0.0485(9) 0.0001(9) 0.0052(8) 0.0086(9)
C18 0.0526(12) 0.0552(12) 0.0604(12) -0.0064(11) 0.0100(10) 0.0099(11)
C19 0.0684(17) 0.0791(18) 0.0878(17) -0.0240(15) -0.0042(15) -0.0072(16)
C20 0.0514(11) 0.0540(12) 0.0478(10) 0.0020(11) 0.0026(9) 0.0100(10)
C21 0.0646(14) 0.0885(18) 0.0512(11) 0.0107(16) 0.0079(11) 0.0044(12)
C22 0.0560(12) 0.0637(14) 0.0518(11) 0.0009(12) -0.0017(10) 0.0085(11)
C23 0.0683(15) 0.0861(18) 0.0543(12) 0.0019(15) -0.0045(11) 0.0075(13)
C24 0.0686(15) 0.0620(14) 0.0517(11) 0.0078(13) -0.0061(11) -0.0020(11)
O25 0.0903(14) 0.0728(12) 0.0742(11) 0.0061(11) -0.0358(11) 0.0123(10)
O26 0.0715(11) 0.0568(9) 0.0594(9) 0.0161(8) -0.0006(9) -0.0038(8)
O27 0.0858(14) 0.1320(18) 0.0840(12) 0.0418(15) -0.0294(12) -0.0405(14)
O28 0.0836(13) 0.0997(15) 0.0613(10) 0.0119(12) -0.0127(10) -0.0198(10)
O29 0.0493(9) 0.1111(15) 0.0549(8) 0.0082(10) 0.0129(7) 0.0217(9)
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 . 1.519(4) ?
C1 C10 . 1.540(3) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.514(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 O25 . 1.443(3) ?
C3 C4 . 1.514(3) ?
C3 H3 . 0.9800 ?
C4 C5 . 1.536(3) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.542(3) ?
C5 C10 . 1.553(3) ?
C5 H5 . 0.9800 ?
C6 C7 . 1.495(3) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 O29 . 1.216(3) ?
C7 C8 . 1.510(3) ?
C8 C14 . 1.515(3) ?
C8 C9 . 1.557(3) ?
C8 H8 . 0.9800 ?
C9 C11 . 1.544(3) ?
C9 C10 . 1.556(3) ?
C9 H9 . 0.9800 ?
C10 C19 . 1.535(4) ?
C11 C12 . 1.530(3) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 O26 . 1.426(3) ?
C12 C13 . 1.543(3) ?
C12 H12 . 0.9800 ?
C13 C18 . 1.533(3) ?
C13 C17 . 1.549(3) ?
C13 C14 . 1.551(2) ?
C14 C15 . 1.528(3) ?
C14 H14 . 0.9800 ?
C15 C16 . 1.534(3) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.548(3) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C20 . 1.551(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 C22 . 1.529(3) ?
C20 C21 . 1.529(3) ?
C20 H20 . 0.9800 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.519(3) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.498(4) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 O27 . 1.200(3) ?
C24 O28 . 1.313(3) ?
O25 H25 . 0.85(4) ?
O26 H26 . 0.85(3) ?
O28 H28 . 1.00(4) ?