#------------------------------------------------------------------------------
#$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100215.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_2100215
_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 H36 O5'
_chemical_formula_sum            'C24 H36 O5'
_chemical_formula_weight         404.53
_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                   8.49530(10)
_cell_length_b                   12.7060(2)
_cell_length_c                   20.8011(3)
_cell_measurement_temperature    295
_cell_volume                     2245.30(5)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.197
_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               2100215
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 -0.0476(3) 0.0840(2) 0.09477(11) 0.0472(5) Uani d . 1 . . C
C2 -0.2061(3) 0.1052(2) 0.12646(13) 0.0541(6) Uani d . 1 . . C
C3 -0.2663(3) 0.2126(3) 0.10838(12) 0.0548(6) Uani d . 1 . . C
C4 -0.1503(3) 0.2999(2) 0.11661(13) 0.0528(6) Uani d . 1 . . C
C5 0.0102(3) 0.2751(2) 0.08602(10) 0.0438(5) Uani d . 1 . . C
C6 0.1239(3) 0.3673(2) 0.09973(13) 0.0527(6) Uani d . 1 . . C
C7 0.1644(3) 0.36698(17) 0.17024(11) 0.0412(4) Uani d . 1 . . C
C8 0.2422(2) 0.26719(15) 0.19326(9) 0.0332(4) Uani d . 1 . . C
C9 0.1270(2) 0.17386(15) 0.17969(8) 0.0316(3) Uani d . 1 . . C
C10 0.0794(2) 0.16743(18) 0.10744(9) 0.0381(4) Uani d . 1 . . C
C11 0.1927(3) 0.06965(15) 0.20612(9) 0.0363(4) Uani d . 1 . . C
C12 0.2444(2) 0.07523(14) 0.27686(8) 0.0323(4) Uani d . 1 . . C
C13 0.3626(2) 0.16506(13) 0.28733(8) 0.0298(3) Uani d . 1 . . C
C14 0.2854(2) 0.26884(14) 0.26447(8) 0.0312(4) Uani d . 1 . . C
C15 0.3989(3) 0.35427(16) 0.28795(12) 0.0441(5) Uani d . 1 . . C
C16 0.4646(3) 0.31082(17) 0.35148(12) 0.0471(5) Uani d . 1 . . C
C17 0.4041(2) 0.19527(14) 0.35805(9) 0.0317(4) Uani d . 1 . . C
C18 0.5152(3) 0.14028(19) 0.25028(11) 0.0398(4) Uani d . 1 . . C
C19 0.2208(3) 0.1395(3) 0.06451(11) 0.0531(6) Uani d . 1 . . C
C20 0.5209(3) 0.12555(16) 0.39534(10) 0.0370(4) Uani d . 1 . . C
C21 0.4644(4) 0.01176(18) 0.40226(11) 0.0506(6) Uani d . 1 . . C
C22 0.5581(3) 0.1717(2) 0.46237(10) 0.0423(5) Uani d . 1 . . C
C23 0.4158(3) 0.1829(3) 0.50623(11) 0.0555(6) Uani d . 1 . . C
C24 0.4543(4) 0.2252(3) 0.57183(13) 0.0617(7) Uani d . 1 . . C
O25 -0.3978(2) 0.2283(3) 0.08818(13) 0.0812(8) Uani d . 1 . . O
O26 0.1104(2) 0.09003(13) 0.31787(7) 0.0417(3) Uani d . 1 . . O
O27 0.4346(7) 0.1806(3) 0.62092(13) 0.1301(18) Uani d . 1 . . O
O28 0.5105(3) 0.32179(19) 0.56985(11) 0.0726(6) Uani d . 1 . . O
O29 0.1281(3) 0.43893(13) 0.20588(9) 0.0564(5) Uani d . 1 . . O
H1A -0.016(4) 0.023(2) 0.1072(14) 0.047(8) Uiso d . 1 . . H
H1B -0.064(4) 0.081(3) 0.0449(16) 0.065(9) Uiso d . 1 . . H
H2A -0.189(5) 0.108(3) 0.1786(19) 0.076(10) Uiso d . 1 . . H
H2B -0.288(6) 0.059(3) 0.113(2) 0.092(13) Uiso d . 1 . . H
H4A -0.145(4) 0.312(2) 0.1636(14) 0.046(7) Uiso d . 1 . . H
H4B -0.195(5) 0.366(3) 0.0975(19) 0.078(11) Uiso d . 1 . . H
H5 0.004(3) 0.2680(19) 0.0388(11) 0.034(6) Uiso d . 1 . . H
H6A 0.230(6) 0.351(4) 0.072(2) 0.091(13) Uiso d . 1 . . H
H6B 0.078(5) 0.433(3) 0.0840(19) 0.081(11) Uiso d . 1 . . H
H8 0.331(3) 0.258(2) 0.1710(13) 0.037(6) Uiso d . 1 . . H
H9 0.034(4) 0.187(2) 0.2040(13) 0.045(7) Uiso d . 1 . . H
H11A 0.282(4) 0.047(2) 0.1781(14) 0.045(7) Uiso d . 1 . . H
H11B 0.116(4) 0.017(2) 0.2000(13) 0.044(7) Uiso d . 1 . . H
H12 0.295(3) 0.010(2) 0.2884(12) 0.036(6) Uiso d . 1 . . H
H14 0.187(3) 0.2826(19) 0.2877(11) 0.030(5) Uiso d . 1 . . H
H15A 0.488(4) 0.360(2) 0.2529(15) 0.049(7) Uiso d . 1 . . H
H15B 0.347(5) 0.416(3) 0.2883(17) 0.073(10) Uiso d . 1 . . H
H16A 0.429(4) 0.345(3) 0.3921(16) 0.058(8) Uiso d . 1 . . H
H16B 0.585(5) 0.310(3) 0.3502(17) 0.076(11) Uiso d . 1 . . H
H17 0.309(3) 0.2094(19) 0.3817(11) 0.029(5) Uiso d . 1 . . H
H18A 0.589(4) 0.192(2) 0.2587(13) 0.040(6) Uiso d . 1 . . H
H18B 0.557(4) 0.080(3) 0.2612(15) 0.060(9) Uiso d . 1 . . H
H18C 0.497(4) 0.132(3) 0.2011(16) 0.063(9) Uiso d . 1 . . H
H19A 0.313(5) 0.178(3) 0.0743(19) 0.076(11) Uiso d . 1 . . H
H19B 0.245(4) 0.073(3) 0.0677(17) 0.063(10) Uiso d . 1 . . H
H19C 0.179(5) 0.147(3) 0.0209(17) 0.067(9) Uiso d . 1 . . H
H20 0.621(3) 0.132(2) 0.3723(12) 0.039(6) Uiso d . 1 . . H
H21A 0.359(4) 0.011(2) 0.4173(14) 0.047(7) Uiso d . 1 . . H
H21B 0.454(4) -0.023(2) 0.3597(15) 0.057(8) Uiso d . 1 . . H
H21C 0.521(5) -0.033(3) 0.4342(19) 0.080(11) Uiso d . 1 . . H
H22A 0.640(3) 0.125(2) 0.4790(12) 0.035(6) Uiso d . 1 . . H
H22B 0.609(5) 0.233(3) 0.4546(17) 0.065(9) Uiso d . 1 . . H
H23A 0.335(5) 0.234(3) 0.4856(18) 0.073(11) Uiso d . 1 . . H
H23B 0.351(10) 0.117(5) 0.506(3) 0.15(2) Uiso d . 1 . . H
H26 0.031(5) 0.058(3) 0.3046(19) 0.078(11) Uiso d . 1 . . H
H28 0.545(5) 0.330(3) 0.615(2) 0.077(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 0.0431(11) 0.0597(14) 0.0389(10) -0.0059(11) -0.0065(9) -0.0069(10)
C2 0.0426(12) 0.0700(16) 0.0497(12) -0.0132(12) -0.0016(10) 0.0047(11)
C3 0.0345(11) 0.0832(18) 0.0466(11) -0.0005(12) 0.0014(9) 0.0114(12)
C4 0.0405(11) 0.0628(15) 0.0552(13) 0.0078(11) -0.0063(10) 0.0060(11)
C5 0.0385(10) 0.0585(12) 0.0345(9) -0.0010(10) -0.0042(8) 0.0085(8)
C6 0.0518(13) 0.0568(14) 0.0494(12) -0.0081(11) -0.0107(11) 0.0209(11)
C7 0.0370(9) 0.0396(10) 0.0470(10) -0.0024(8) -0.0059(8) 0.0107(8)
C8 0.0327(9) 0.0334(8) 0.0336(8) 0.0018(7) -0.0007(7) 0.0020(7)
C9 0.0321(8) 0.0356(8) 0.0271(7) -0.0003(7) 0.0015(7) -0.0025(6)
C10 0.0341(9) 0.0528(11) 0.0274(7) 0.0001(8) 0.0009(7) -0.0013(8)
C11 0.0452(10) 0.0321(8) 0.0317(8) 0.0003(8) -0.0038(8) -0.0065(7)
C12 0.0408(9) 0.0262(8) 0.0300(7) -0.0013(7) -0.0007(7) -0.0032(6)
C13 0.0333(8) 0.0259(7) 0.0303(7) 0.0024(6) -0.0007(7) -0.0019(6)
C14 0.0333(9) 0.0261(7) 0.0342(8) 0.0006(7) -0.0030(7) -0.0021(6)
C15 0.0518(12) 0.0273(8) 0.0531(11) -0.0052(8) -0.0105(11) 0.0009(8)
C16 0.0539(13) 0.0335(9) 0.0540(12) -0.0089(9) -0.0158(11) -0.0024(9)
C17 0.0324(9) 0.0286(8) 0.0342(8) 0.0020(7) -0.0048(7) -0.0039(6)
C18 0.0353(10) 0.0420(10) 0.0420(9) 0.0079(9) 0.0047(8) -0.0022(8)
C19 0.0426(12) 0.0830(19) 0.0337(9) 0.0034(13) 0.0064(9) -0.0115(11)
C20 0.0358(9) 0.0402(10) 0.0349(8) 0.0063(8) -0.0044(8) -0.0021(7)
C21 0.0720(18) 0.0387(10) 0.0413(10) 0.0065(11) -0.0145(12) 0.0003(9)
C22 0.0352(10) 0.0502(12) 0.0415(10) 0.0032(9) -0.0115(8) -0.0061(9)
C23 0.0443(12) 0.0807(18) 0.0414(11) 0.0043(13) -0.0078(10) -0.0198(12)
C24 0.0687(17) 0.0679(16) 0.0484(12) 0.0124(15) -0.0148(13) -0.0142(11)
O25 0.0368(9) 0.119(2) 0.0877(15) -0.0061(12) -0.0120(10) 0.0315(15)
O26 0.0439(8) 0.0446(8) 0.0367(6) -0.0153(7) 0.0049(6) -0.0086(6)
O27 0.237(5) 0.098(2) 0.0557(13) -0.031(3) -0.033(2) -0.0001(13)
O28 0.0904(17) 0.0728(13) 0.0546(10) -0.0029(13) -0.0162(11) -0.0093(9)
O29 0.0647(11) 0.0397(8) 0.0649(10) 0.0153(8) -0.0139(9) 0.0029(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 . 1.523(4) ?
C1 C10 . 1.536(3) ?
C1 H1A . 0.86(3) ?
C1 H1B . 1.05(3) ?
C2 C3 . 1.505(4) ?
C2 H2A . 1.09(4) ?
C2 H2B . 0.95(5) ?
C3 O25 . 1.210(3) ?
C3 C4 . 1.493(4) ?
C4 C5 . 1.538(3) ?
C4 H4A . 0.99(3) ?
C4 H4B . 1.00(4) ?
C5 C6 . 1.545(4) ?
C5 C10 . 1.554(3) ?
C5 H5 . 0.99(2) ?
C6 C7 . 1.507(3) ?
C6 H6A . 1.09(5) ?
C6 H6B . 0.98(4) ?
C7 O29 . 1.217(3) ?
C7 C8 . 1.508(3) ?
C8 C14 . 1.526(2) ?
C8 C9 . 1.563(3) ?
C8 H8 . 0.89(3) ?
C9 C11 . 1.538(3) ?
C9 C10 . 1.559(2) ?
C9 H9 . 0.96(3) ?
C10 C19 . 1.538(3) ?
C11 C12 . 1.537(2) ?
C11 H11A . 1.00(3) ?
C11 H11B . 0.94(3) ?
C12 O26 . 1.435(3) ?
C12 C13 . 1.536(3) ?
C12 H12 . 0.96(3) ?
C13 C18 . 1.541(3) ?
C13 C14 . 1.547(2) ?
C13 C17 . 1.561(2) ?
C14 C15 . 1.532(3) ?
C14 H14 . 0.98(3) ?
C15 C16 . 1.537(3) ?
C15 H15A . 1.06(3) ?
C15 H15B . 0.90(4) ?
C16 C17 . 1.561(3) ?
C16 H16A . 0.99(3) ?
C16 H16B . 1.02(4) ?
C17 C20 . 1.540(3) ?
C17 H17 . 0.96(2) ?
C18 H18A . 0.92(3) ?
C18 H18B . 0.88(4) ?
C18 H18C . 1.04(3) ?
C19 H19A . 0.95(5) ?
C19 H19B . 0.87(4) ?
C19 H19C . 0.98(4) ?
C20 C21 . 1.530(3) ?
C20 C22 . 1.545(3) ?
C20 H20 . 0.98(3) ?
C21 H21A . 0.95(3) ?
C21 H21B . 0.99(3) ?
C21 H21C . 1.00(4) ?
C22 C23 . 1.522(4) ?
C22 H22A . 0.98(3) ?
C22 H22B . 0.90(4) ?
C23 C24 . 1.503(3) ?
C23 H23A . 1.03(4) ?
C23 H23B . 1.00(7) ?
C24 O27 . 1.180(4) ?
C24 O28 . 1.317(4) ?
O26 H26 . 0.84(4) ?
O28 H28 . 0.98(4) ?