#------------------------------------------------------------------------------
#$Date: 2011-01-02 21:00:31 +0100 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100214.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_2100214
_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
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3400(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2677(4)
_cell_length_b                   7.1108(2)
_cell_length_c                   15.2270(6)
_cell_measurement_temperature    295
_cell_volume                     1110.82(7)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.209
_[local]_cod_cif_authors_sg_H-M  'P 21'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2100214
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.9533(2) 0.1625(4) 0.25059(16) 0.0542(6) Uani d . 1 . . C
H1A 0.9865 0.0374 0.2634 0.065 Uiso calc R 1 . . H
H1B 0.9234 0.1642 0.1893 0.065 Uiso calc R 1 . . H
C2 1.0654(2) 0.3026(4) 0.26290(15) 0.0550(6) Uani d . 1 . . C
H2A 1.1372 0.2669 0.2270 0.066 Uiso calc R 1 . . H
H2B 1.0366 0.4277 0.2457 0.066 Uiso calc R 1 . . H
C3 1.1076(2) 0.3000(4) 0.35795(17) 0.0572(6) Uani d . 1 . . C
C4 1.0023(2) 0.3467(4) 0.41828(16) 0.0615(7) Uani d . 1 . . C
H4A 0.9746 0.4756 0.4082 0.074 Uiso calc R 1 . . H
H4B 1.0359 0.3369 0.4786 0.074 Uiso calc R 1 . . H
C5 0.8837(2) 0.2147(4) 0.40487(15) 0.0554(6) Uani d . 1 . . C
H5 0.9136 0.0890 0.4228 0.083 Uiso calc R 1 . . H
C6 0.7745(3) 0.2675(5) 0.46631(16) 0.0671(8) Uani d . 1 . . C
H6A 0.7171 0.1602 0.4715 0.081 Uiso calc R 1 . . H
H6B 0.8131 0.2934 0.5243 0.081 Uiso calc R 1 . . H
C7 0.6929(3) 0.4378(4) 0.43632(15) 0.0591(7) Uani d . 1 . . C
H7 0.6172 0.4466 0.4733 0.089 Uiso calc R 1 . . H
C8 0.6440(2) 0.4129(3) 0.34059(13) 0.0439(5) Uani d . 1 . . C
H8 0.5898 0.2994 0.3374 0.066 Uiso calc R 1 . . H
C9 0.7611(2) 0.3816(3) 0.28156(13) 0.0391(4) Uani d . 1 . . C
H9 0.8216 0.4856 0.2941 0.059 Uiso calc R 1 . . H
C10 0.8359(2) 0.1984(3) 0.30752(15) 0.0466(5) Uani d . 1 . . C
C11 0.7236(2) 0.3935(4) 0.18204(13) 0.0474(5) Uani d . 1 . . C
H11A 0.8020 0.4131 0.1498 0.057 Uiso calc R 1 . . H
H11B 0.6857 0.2746 0.1630 0.057 Uiso calc R 1 . . H
C12 0.62894(19) 0.5484(4) 0.15978(13) 0.0439(5) Uani d . 1 . . C
C13 0.50485(19) 0.5451(3) 0.21048(14) 0.0416(5) Uani d . 1 . . C
C14 0.5613(2) 0.5767(3) 0.30637(14) 0.0451(5) Uani d . 1 . . C
H14 0.6181 0.6874 0.3053 0.068 Uiso calc R 1 . . H
C15 0.4415(2) 0.6312(5) 0.35711(17) 0.0617(7) Uani d . 1 . . C
H15A 0.4659 0.7110 0.4068 0.074 Uiso calc R 1 . . H
H15B 0.3980 0.5201 0.3785 0.074 Uiso calc R 1 . . H
C16 0.3528(2) 0.7377(5) 0.29039(18) 0.0654(7) Uani d . 1 . . C
H16A 0.3486 0.8697 0.3061 0.078 Uiso calc R 1 . . H
H16B 0.2653 0.6863 0.2897 0.078 Uiso calc R 1 . . H
C17 0.4122(2) 0.7146(4) 0.19813(15) 0.0483(5) Uani d . 1 . . C
H17 0.4660 0.8257 0.1880 0.072 Uiso calc R 1 . . H
C18 0.4320(2) 0.3557(4) 0.20043(17) 0.0520(6) Uani d . 1 . . C
H18A 0.3966 0.3437 0.1414 0.062 Uiso calc R 1 . . H
H18B 0.3625 0.3515 0.2407 0.062 Uiso calc R 1 . . H
H18C 0.4915 0.2543 0.2130 0.062 Uiso calc R 1 . . H
C19 0.7487(3) 0.0228(4) 0.2959(2) 0.0697(8) Uani d . 1 . . C
H19A 0.6731 0.0366 0.3304 0.084 Uiso calc R 1 . . H
H19B 0.7966 -0.0867 0.3150 0.084 Uiso calc R 1 . . H
H19C 0.7221 0.0093 0.2350 0.084 Uiso calc R 1 . . H
C20 0.3070(2) 0.7059(4) 0.12353(16) 0.0527(6) Uani d . 1 . . C
H20 0.2474 0.6027 0.1364 0.079 Uiso calc R 1 . . H
C21 0.3640(3) 0.6674(5) 0.03331(17) 0.0696(8) Uani d . 1 . . C
H21A 0.4221 0.7677 0.0190 0.084 Uiso calc R 1 . . H
H21B 0.2945 0.6599 -0.0107 0.084 Uiso calc R 1 . . H
H21C 0.4111 0.5508 0.0354 0.084 Uiso calc R 1 . . H
C22 0.2280(2) 0.8896(4) 0.1212(2) 0.0664(7) Uani d . 1 . . C
H22A 0.2046 0.9191 0.1807 0.080 Uiso calc R 1 . . H
H22B 0.2841 0.9899 0.1018 0.080 Uiso calc R 1 . . H
C23 0.1042(2) 0.8902(5) 0.0627(2) 0.0708(8) Uani d . 1 . . C
H23A 0.0805 1.0197 0.0501 0.085 Uiso calc R 1 . . H
H23B 0.1231 0.8307 0.0074 0.085 Uiso calc R 1 . . H
C24 -0.0105(2) 0.7936(4) 0.09961(16) 0.0505(5) Uani d . 1 . . C
O25 1.21663(18) 0.2517(4) 0.38315(13) 0.0844(7) Uani d . 1 . . O
O26 0.65618(14) 0.6763(3) 0.11074(11) 0.0599(5) Uani d . 1 . . O
O27 -0.00987(17) 0.7082(3) 0.16702(14) 0.0729(6) Uani d . 1 . . O
O28 -0.11792(17) 0.8183(3) 0.04931(13) 0.0657(5) Uani d . 1 . . O
H28 -0.181(3) 0.767(6) 0.074(2) 0.092(12) Uiso d . 1 . . H
O29 0.7630(2) 0.6109(3) 0.44259(13) 0.0698(6) Uani d . 1 . . O
H29 0.772(4) 0.652(7) 0.505(3) 0.116(13) 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 0.0516(12) 0.0525(14) 0.0581(13) 0.0079(11) -0.0024(10) -0.0050(11)
C2 0.0474(11) 0.0627(15) 0.0551(13) 0.0012(12) 0.0041(10) 0.0131(13)
C3 0.0475(12) 0.0629(15) 0.0605(14) -0.0099(12) -0.0065(10) 0.0131(13)
C4 0.0585(14) 0.0724(18) 0.0523(14) -0.0051(13) -0.0119(11) -0.0023(12)
C5 0.0562(12) 0.0586(15) 0.0513(13) -0.0032(12) 0.0013(10) 0.0134(12)
C6 0.0692(16) 0.086(2) 0.0463(13) -0.0013(15) 0.0090(11) 0.0175(14)
C7 0.0580(14) 0.0792(19) 0.0405(12) -0.0064(13) 0.0073(10) 0.0008(12)
C8 0.0426(10) 0.0499(12) 0.0397(10) -0.0086(9) 0.0073(8) -0.0006(9)
C9 0.0373(10) 0.0421(11) 0.0379(10) -0.0075(9) 0.0030(8) -0.0013(9)
C10 0.0470(11) 0.0416(11) 0.0511(12) -0.0082(10) 0.0006(9) 0.0019(10)
C11 0.0411(10) 0.0617(14) 0.0395(11) -0.0005(10) 0.0030(8) -0.0068(10)
C12 0.0368(10) 0.0585(13) 0.0365(10) -0.0055(10) 0.0015(8) -0.0053(10)
C13 0.0347(9) 0.0468(11) 0.0437(11) -0.0072(9) 0.0053(8) -0.0039(10)
C14 0.0418(10) 0.0529(13) 0.0411(11) -0.0072(9) 0.0063(8) -0.0083(9)
C15 0.0514(13) 0.0799(18) 0.0547(13) 0.0008(13) 0.0146(11) -0.0118(14)
C16 0.0528(13) 0.0752(19) 0.0689(16) 0.0067(13) 0.0121(11) -0.0145(14)
C17 0.0396(10) 0.0485(12) 0.0571(13) -0.0040(10) 0.0055(9) -0.0023(11)
C18 0.0439(11) 0.0514(13) 0.0604(14) -0.0116(10) -0.0003(10) -0.0049(11)
C19 0.0667(16) 0.0411(13) 0.101(2) -0.0114(13) -0.0031(15) -0.0005(14)
C20 0.0369(10) 0.0568(14) 0.0644(14) -0.0021(11) 0.0021(9) 0.0054(12)
C21 0.0535(13) 0.095(2) 0.0601(15) 0.0012(15) -0.0010(11) 0.0096(15)
C22 0.0446(12) 0.0576(15) 0.097(2) -0.0032(12) 0.0006(13) 0.0140(15)
C23 0.0437(12) 0.0778(19) 0.091(2) 0.0027(13) 0.0058(12) 0.0347(17)
C24 0.0441(11) 0.0453(12) 0.0623(13) 0.0053(10) 0.0066(10) 0.0064(12)
O25 0.0504(9) 0.128(2) 0.0738(12) -0.0005(12) -0.0075(8) 0.0338(14)
O26 0.0403(8) 0.0772(13) 0.0627(10) -0.0043(9) 0.0080(7) 0.0201(10)
O27 0.0613(10) 0.0763(14) 0.0811(13) -0.0040(11) 0.0019(9) 0.0282(12)
O28 0.0431(9) 0.0865(14) 0.0676(11) -0.0015(10) 0.0038(8) 0.0170(11)
O29 0.0794(13) 0.0778(14) 0.0518(10) -0.0098(11) -0.0037(9) -0.0160(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 . 1.528(3) ?
C1 C10 . 1.534(3) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.494(3) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 O25 . 1.218(3) ?
C3 C4 . 1.485(4) ?
C4 C5 . 1.544(4) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.536(4) ?
C5 C10 . 1.547(3) ?
C5 H5 . 0.9800 ?
C6 C7 . 1.532(4) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 O29 . 1.427(4) ?
C7 C8 . 1.533(3) ?
C7 H7 . 0.9800 ?
C8 C14 . 1.521(3) ?
C8 C9 . 1.547(3) ?
C8 H8 . 0.9800 ?
C9 C11 . 1.551(3) ?
C9 C10 . 1.555(3) ?
C9 H9 . 0.9800 ?
C10 C19 . 1.543(3) ?
C11 C12 . 1.498(3) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 O26 . 1.217(3) ?
C12 C13 . 1.517(3) ?
C13 C17 . 1.543(3) ?
C13 C18 . 1.545(3) ?
C13 C14 . 1.565(3) ?
C14 C15 . 1.529(3) ?
C14 H14 . 0.9800 ?
C15 C16 . 1.536(4) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.563(3) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C20 . 1.537(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 . 1.537(4) ?
C20 C21 . 1.540(4) ?
C20 H20 . 0.9800 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C23 . 1.521(4) ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.493(4) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 O27 . 1.193(3) ?
C24 O28 . 1.328(3) ?
O28 H28 . 0.85(4) ?
O29 H29 . 0.99(4) ?