#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007477.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_2007477
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_publ_section_title
;
The Cholic Acid-Methanol-Water Inclusion Complex
;
loop_
_publ_author_name
  'Volkov, Anatoly'
  'Huizhe, Zhu'
  'Shuncheng, Liu'
  'White, Mark A.'
  'Coppens, Philip'
_chemical_formula_moiety  'C24 H40 O5 , C H4 O , H2 O'
_chemical_formula_sum  'C25 H46 O7'
_chemical_formula_weight  458.63
_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, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  15.3110(10)
_cell_length_b  11.4100(10)
_cell_length_c  14.5610(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2543.8(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  295(2)
_exptl_crystal_density_diffrn  1.198
_exptl_crystal_density_meas  none
_diffrn_ambient_temperature  295(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  .7090(2)  .9889(3)  -.2116(2)  .0341(6) Uani d . 1 . . C
  H1A  .7685  .9979  -.2335  .051 Uiso calc R 1 . . H
  H1B  .7014  .9077  -.1935  .051 Uiso calc R 1 . . H
  C2  .6468(2) 1.0151(3)  -.2907(2)  .0372(7) Uani d . 1 . . C
  H2A  .6599  .9641  -.3422  .056 Uiso calc R 1 . . H
  H2B  .5871 1.0004  -.2716  .056 Uiso calc R 1 . . H
  C3  .6566(2) 1.1425(3)  -.3198(2)  .0344(6) Uani d . 1 . . C
  H3  .7163 1.1551  -.3419  .052 Uiso calc R 1 . . H
  C4  .6398(2) 1.2234(2)  -.2397(2)  .0315(6) Uani d . 1 . . C
  H4A  .5795 1.2151  -.2202  .047 Uiso calc R 1 . . H
  H4B  .6483 1.3038  -.2593  .047 Uiso calc R 1 . . H
  C5  .7002(2) 1.1977(2)  -.1578(2)  .0286(5) Uani d . 1 . . C
  H5  .7600 1.2118  -.1793  .043 Uiso calc R 1 . . H
  C6  .6849(2) 1.2822(2)  -.0776(2)  .0309(6) Uani d . 1 . . C
  H6A  .7342 1.2773  -.0359  .046 Uiso calc R 1 . . H
  H6B  .6828 1.3616  -.1013  .046 Uiso calc R 1 . . H
  C7  .6014(2) 1.2586(2)  -.0236(2)  .0264(5) Uani d . 1 . . C
  H7  .6032 1.3056  .0327  .040 Uiso calc R 1 . . H
  C8  .5936(2) 1.1294(2)  .0040(2)  .0228(5) Uani d . 1 . . C
  H8  .6396 1.1132  .0491  .034 Uiso calc R 1 . . H
  C9  .6078(2) 1.0455(2)  -.0784(2)  .0224(5) Uani d . 1 . . C
  H9  .5622 1.0632  -.1236  .034 Uiso calc R 1 . . H
  C10  .6967(2) 1.0670(2)  -.1262(2)  .0266(5) Uani d . 1 . . C
  C11  .5951(2)  .9162(2)  -.0492(2)  .0305(6) Uani d . 1 . . C
  H11A  .5973  .8673  -.1036  .046 Uiso calc R 1 . . H
  H11B  .6435  .8937  -.0099  .046 Uiso calc R 1 . . H
  C12  .5097(2)  .8918(2)  .0016(2)  .0259(5) Uani d . 1 . . C
  H12  .5135  .8117  .0256  .039 Uiso calc R 1 . . H
  C13  .4980(2)  .9735(2)  .0846(2)  .0213(5) Uani d . 1 . . C
  C14  .5062(2) 1.1013(2)  .0494(2)  .0230(5) Uani d . 1 . . C
  H14  .4615 1.1108  .0017  .034 Uiso calc R 1 . . H
  C15  .4769(2) 1.1764(3)  .1306(2)  .0358(6) Uani d . 1 . . C
  H15A  .4525 1.2503  .1099  .054 Uiso calc R 1 . . H
  H15B  .5253 1.1921  .1719  .054 Uiso calc R 1 . . H
  C16  .4067(2) 1.1007(3)  .1781(2)  .0373(7) Uani d . 1 . . C
  H16A  .3499 1.1379  .1731  .056 Uiso calc R 1 . . H
  H16B  .4204 1.0911  .2427  .056 Uiso calc R 1 . . H
  C17  .4058(2)  .9792(2)  .1289(2)  .0251(5) Uani d . 1 . . C
  H17  .3633  .9842  .0788  .038 Uiso calc R 1 . . H
  C18  .5667(2)  .9428(3)  .1579(2)  .0319(6) Uani d . 1 . . C
  H18A  .5584  .8633  .1777  .048 Uiso calc R 1 . . H
  H18B  .5604  .9946  .2094  .048 Uiso calc R 1 . . H
  H18C  .6241  .9514  .1322  .048 Uiso calc R 1 . . H
  C19  .7743(2) 1.0415(3)  -.0617(2)  .0416(7) Uani d . 1 . . C
  H19A  .7697  .9629  -.0386  .062 Uiso calc R 1 . . H
  H19B  .7735 1.0957  -.0113  .062 Uiso calc R 1 . . H
  H19C  .8281 1.0499  -.0950  .062 Uiso calc R 1 . . H
  C20  .3760(2)  .8797(3)  .1928(2)  .0287(6) Uani d . 1 . . C
  H20  .4121  .8822  .2483  .043 Uiso calc R 1 . . H
  C21  .3846(2)  .7576(3)  .1503(2)  .0423(7) Uani d . 1 . . C
  H21A  .3506  .7538  .0951  .063 Uiso calc R 1 . . H
  H21B  .3639  .7000  .1931  .063 Uiso calc R 1 . . H
  H21C  .4448  .7425  .1362  .063 Uiso calc R 1 . . H
  C22  .2800(2)  .9014(3)  .2213(2)  .0372(7) Uani d . 1 . . C
  H22A  .2717  .9843  .2334  .056 Uiso calc R 1 . . H
  H22B  .2418  .8797  .1709  .056 Uiso calc R 1 . . H
  C23  .2547(2)  .8319(3)  .3061(2)  .0363(6) Uani d . 1 . . C
  H23A  .2702  .7504  .2964  .055 Uiso calc R 1 . . H
  H23B  .2887  .8603  .3578  .055 Uiso calc R 1 . . H
  C24  .1589(2)  .8385(3)  .3308(2)  .0322(6) Uani d . 1 . . C
  O25  .5970(2) 1.1630(2)  -.3938(2)  .0491(6) Uani d . 1 . . O
  H25  .5879 1.2335  -.3986  .074 Uiso calc R 1 . . H
  O26  .43620(10)
  .8950(2)  -.06010(10)
  .0367(5) Uani d . 1 . . O
  H26  .4365  .9570  -.0885  .055 Uiso calc R 1 . . H
  O27  .1082(2)  .9107(3)  .3015(2)  .0608(8) Uani d . 1 . . O
  O28  .13830(10)
  .7584(2)  .3920(2)  .0422(5) Uani d . 1 . . O
  H28  .0850  .7546  .3969  .063 Uiso calc R 1 . . H
  O29  .52500(10)
  1.2927(2)  -.07500(10)
  .0303(4) Uani d . 1 . . O
  H29  .5272 1.3630  -.0861  .045 Uiso calc R 1 . . H
  C30  .2013(5)  .8754(6)  -.0652(5)  .105(2) Uani d . 1 . . C
  H30A  .2529  .9230  -.0680  .126 Uiso calc R 1 . . H
  H30B  .2001  .8230  -.1168  .126 Uiso calc R 1 . . H
  H30C  .2015  .8308  -.0093  .126 Uiso calc R 1 . . H
  O31  .1307(5)  .9442(7)  -.0673(4)  .180(3) Uani d . 1 . . O
  H31  .1041  .9383  -.0186  .216 Uiso calc R 1 . . H
  O32  .0539(2)  .9657(3)  .1099(2)  .0636(8) Uani d D 1 . . O
  H32A  -.003(3)  .922(6)  .102(5)  .13(2) Uiso d D 1 . . H
  H32B  .053(5)  .954(6)  .183(3)  .13(2) Uiso d 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  .0356(14)  .0310(14)  .0356(14)  .0073(12)  .0151(12)  .0058(12)
  C2  .0546(18)  .0278(14)  .0292(13)  .0041(13)  .0093(13)  -.0002(11)
  C3  .0448(16)  .0305(14)  .0279(13)  -.0009(12)  .0046(12)  .0038(11)
  C4  .0405(14)  .0242(12)  .0298(13)  -.0010(11)  -.0004(12)  .0055(10)
  C5  .0233(11)  .0267(12)  .0358(13)  -.0037(10)  .0044(11)  .0044(11)
  C6  .0254(12)  .0293(13)  .0378(14)  -.0097(10)  -.0014(11)  .0011(11)
  C7  .0244(12)  .0246(12)  .0303(13)  -.0052(10)  -.0031(10)  -.0007(10)
  C8  .0194(10)  .0252(12)  .0238(11)  -.0033(9)  -.0024(9)  .0007(9)
  C9  .0209(11)  .0216(11)  .0249(11)  -.0013(9)  .0020(9)  .0017(9)
  C10  .0206(11)  .0278(13)  .0313(13)  .0000(10)  .0049(10)  .0068(10)
  C11  .0343(14)  .0244(12)  .0329(13)  .0017(11)  .0120(11)  .0013(10)
  C12  .0308(12)  .0225(11)  .0245(11)  -.0032(10)  .0016(10)  .0037(10)
  C13  .0181(10)  .0239(11)  .0220(11)  -.0008(9)  -.0010(9)  .0032(9)
  C14  .0213(11)  .0237(11)  .0240(11)  -.0011(9)  -.0011(9)  -.0003(9)
  C15  .0401(15)  .0292(14)  .0380(15)  -.0023(12)  .0084(12)  -.0073(12)
  C16  .0372(14)  .0312(14)  .0434(16)  .0020(12)  .0145(13)  -.0037(12)
  C17  .0207(10)  .0268(12)  .0277(12)  .0005(9)  .0020(10)  .0043(10)
  C18  .0232(12)  .0441(16)  .0284(13)  .0020(11)  -.0050(10)  .0085(12)
  C19  .0250(13)  .0518(18)  .0479(17)  .0049(12)  -.0033(12)  .0096(16)
  C20  .0221(11)  .0350(14)  .0290(12)  -.0022(10)  .0035(10)  .0063(11)
  C21  .0469(17)  .0328(15)  .0472(17)  -.0077(13)  .0127(15)  .0025(14)
  C22  .0229(12)  .0485(18)  .0401(15)  .0012(12)  .0050(11)  .0119(14)
  C23  .0266(12)  .0439(16)  .0385(14)  -.0034(12)  .0056(12)  .0096(13)
  C24  .0277(12)  .0358(14)  .0332(14)  -.0020(11)  .0068(11)  .0019(12)
  O25  .0793(17)  .0330(11)  .0350(11)  -.0003(12)  -.0105(12)  .0049(9)
  O26  .0414(11)  .0370(11)  .0318(10)  -.0128(9)  -.0074(9)  -.0006(9)
  O27  .0376(12)  .0717(18)  .0731(17)  .0136(13)  .0171(13)  .0304(16)
  O28  .0317(10)  .0400(12)  .0550(13)  -.0019(9)  .0155(10)  .0091(11)
  O29  .0258(9)  .0218(8)  .0434(11)  -.0017(7)  -.0053(8)  .0023(8)
  C30  .107(5)  .097(4)  .111(5)  .022(4)  .020(4)  .012(4)
  O31  .219(7)  .198(7)  .123(4)  .100(6)  .063(5)  .029(5)
  O32  .0633(17)  .0507(16)  .077(2)  .0014(14)  .0161(16)  .0123(15)
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 . 1.524(4) ?
  C1 C10 . 1.541(4) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 C3 . 1.522(4) ?
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C3 O25 . 1.431(4) ?
  C3 C4 . 1.510(4) ?
  C3 H3 .  .9800 ?
  C4 C5 . 1.538(4) ?
  C4 H4A .  .9700 ?
  C4 H4B .  .9700 ?
  C5 C6 . 1.532(4) ?
  C5 C10 . 1.562(4) ?
  C5 H5 .  .9800 ?
  C6 C7 . 1.525(4) ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C7 O29 . 1.442(3) ?
  C7 C8 . 1.532(3) ?
  C7 H7 .  .9800 ?
  C8 C14 . 1.527(3) ?
  C8 C9 . 1.550(3) ?
  C8 H8 .  .9800 ?
  C9 C11 . 1.547(3) ?
  C9 C10 . 1.549(3) ?
  C9 H9 .  .9800 ?
  C10 C19 . 1.543(4) ?
  C11 C12 . 1.528(4) ?
  C11 H11A .  .9700 ?
  C11 H11B .  .9700 ?
  C12 O26 . 1.441(3) ?
  C12 C13 . 1.537(4) ?
  C12 H12 .  .9800 ?
  C13 C18 . 1.539(3) ?
  C13 C14 . 1.551(3) ?
  C13 C17 . 1.553(3) ?
  C14 C15 . 1.529(4) ?
  C14 H14 .  .9800 ?
  C15 C16 . 1.543(4) ?
  C15 H15A .  .9700 ?
  C15 H15B .  .9700 ?
  C16 C17 . 1.561(4) ?
  C16 H16A .  .9700 ?
  C16 H16B .  .9700 ?
  C17 C20 . 1.536(4) ?
  C17 H17 .  .9800 ?
  C18 H18A .  .9600 ?
  C18 H18B .  .9600 ?
  C18 H18C .  .9600 ?
  C19 H19A .  .9600 ?
  C19 H19B .  .9600 ?
  C19 H19C .  .9600 ?
  C20 C21 . 1.530(4) ?
  C20 C22 . 1.548(4) ?
  C20 H20 .  .9800 ?
  C21 H21A .  .9600 ?
  C21 H21B .  .9600 ?
  C21 H21C .  .9600 ?
  C22 C23 . 1.518(4) ?
  C22 H22A .  .9700 ?
  C22 H22B .  .9700 ?
  C23 C24 . 1.512(4) ?
  C23 H23A .  .9700 ?
  C23 H23B .  .9700 ?
  C24 O27 . 1.210(4) ?
  C24 O28 . 1.315(3) ?
  O25 H25 .  .8200 ?
  O26 H26 .  .8200 ?
  O28 H28 .  .8200 ?
  O29 H29 .  .8200 ?
  C30 O31 . 1.336(8) ?
  C30 H30A .  .9600 ?
  C30 H30B .  .9600 ?
  C30 H30C .  .9600 ?
  O31 H31 .  .8200 ?
  O32 H32A . 1.00(4) ?
  O32 H32B . 1.07(4) ?