#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008500.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_2008500
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_publ_section_title
;
3\b,4\b-Epoxy-7-oxo-7a-oxa-7a-homo-5\b-cholan-24-oic acid
;
loop_
_publ_author_name
  'Angel Dago Morales'
  "Santiago Garc\'ia-Granda"
  "Roxana P\'erez Gil"
  'Francisco Coll-Manchado'
_chemical_formula_sum  'C24 H36 O5'
_chemical_formula_weight  404.53
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  6.318(4)
_cell_length_b  15.69(4)
_cell_length_c  11.161(6)
_cell_angle_alpha  90.00
_cell_angle_beta  103.48(5)
_cell_angle_gamma  90.00
_cell_volume  1076(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.248
_diffrn_ambient_temperature  293(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  .0017(6)  .4187(3)  -.1982(3)  .0528(11) Uani d . 1 . . C
  H1A  -.1142  .3905  -.2572  .080 Uiso calc R 1 . . H
  H1B  -.0504  .4748  -.1825  .080 Uiso calc R 1 . . H
  C2  .1959(7)  .4290(3)  -.2553(4)  .0610(12) Uani d . 1 . . C
  H2A  .1473  .4533  -.3371  .080 Uiso calc R 1 . . H
  H2B  .2984  .4685  -.2059  .080 Uiso calc R 1 . . H
  C3  .3082(8)  .3470(3)  -.2645(4)  .0631(12) Uani d . 1 . . C
  H3  .4542  .3512  -.2801  .080 Uiso calc R 1 . . H
  C4  .2689(7)  .2732(3)  -.1929(4)  .0577(12) Uani d . 1 . . C
  H4  .3908  .2336  -.1667  .080 Uiso calc R 1 . . H
  C5  .1052(6)  .2762(2)  -.1141(3)  .0486(10) Uani d . 1 . . C
  H5  -.0301  .2549  -.1675  .080 Uiso calc R 1 . . H
  C6  .1616(7)  .2112(3)  -.0079(4)  .0606(12) Uani d . 1 . . C
  H6A  .0622  .2192  .0456  .080 Uiso calc R 1 . . H
  H6B  .1387  .1542  -.0421  .080 Uiso calc R 1 . . H
  C7  .3892(7)  .2176(3)  .0677(4)  .0492(10) Uani d . 1 . . C
  O7A  .4610(4)  .28925(16)  .1225(2)  .0440(7) Uani d . 1 . . O
  C8  .3119(5)  .3589(2)  .1391(3)  .0343(8) Uani d . 1 . . C
  H8  .1858  .3355  .1650  .080 Uiso calc R 1 . . H
  C9  .2372(6)  .4104(2)  .0203(3)  .0370(8) Uani d . 1 . . C
  H9  .3627  .4141  -.0172  .080 Uiso calc R 1 . . H
  C10  .0493(5)  .3678(2)  -.0778(3)  .0422(9) Uani d . 1 . . C
  C11  .1761(7)  .5026(3)  .0453(3)  .0531(11) Uani d . 1 . . C
  H11A  .1805  .5365  -.0267  .080 Uiso calc R 1 . . H
  H11B  .0268  .5026  .0537  .080 Uiso calc R 1 . . H
  C12  .3165(7)  .5473(2)  .1584(3)  .0469(10) Uani d . 1 . . C
  H12A  .4582  .5603  .1434  .080 Uiso calc R 1 . . H
  H12B  .2483  .6006  .1725  .080 Uiso calc R 1 . . H
  C13  .3446(6)  .4909(2)  .2729(3)  .0362(8) Uani d . 1 . . C
  C14  .4514(5)  .4095(2)  .2418(3)  .0352(8) Uani d . 1 . . C
  H14  .5800  .4271  .2131  .080 Uiso calc R 1 . . H
  C15  .5358(7)  .3646(3)  .3656(3)  .0507(10) Uani d . 1 . . C
  H15A  .6619  .3297  .3640  .080 Uiso calc R 1 . . H
  H15B  .4239  .3289  .3860  .080 Uiso calc R 1 . . H
  C16  .5967(7)  .4379(3)  .4577(3)  .0499(10) Uani d . 1 . . C
  H16A  .7531  .4396  .4899  .080 Uiso calc R 1 . . H
  H16B  .5278  .4300  .5260  .080 Uiso calc R 1 . . H
  C17  .5175(6)  .5218(2)  .3891(3)  .0367(9) Uani d . 1 . . C
  H17  .6402  .5455  .3601  .080 Uiso calc R 1 . . H
  C18  .1259(6)  .4737(3)  .3066(4)  .0545(11) Uani d . 1 . . C
  H18A  .0645  .5266  .3254  .080 Uiso calc R 1 . . H
  H18B  .1489  .4369  .3772  .080 Uiso calc R 1 . . H
  H18C  .0278  .4469  .2384  .080 Uiso calc R 1 . . H
  C19  -.1604(6)  .3643(4)  -.0315(4)  .0662(13) Uani d . 1 . . C
  H19A  -.1347  .3326  .0441  .080 Uiso calc R 1 . . H
  H19B  -.2727  .3369  -.0921  .080 Uiso calc R 1 . . H
  H19C  -.2052  .4211  -.0174  .080 Uiso calc R 1 . . H
  C20  .4493(6)  .5892(3)  .4736(3)  .0446(10) Uani d . 1 . . C
  H20  .3281  .5650  .5034  .080 Uiso calc R 1 . . H
  C21  .3678(7)  .6715(3)  .4069(4)  .0579(12) Uani d . 1 . . C
  H21A  .2535  .6589  .3359  .080 Uiso calc R 1 . . H
  H21B  .4854  .6992  .3812  .080 Uiso calc R 1 . . H
  H21C  .3132  .7084  .4613  .080 Uiso calc R 1 . . H
  C22  .6332(6)  .6084(3)  .5877(3)  .0487(10) Uani d . 1 . . C
  H22A  .5804  .6503  .6377  .080 Uiso calc R 1 . . H
  H22B  .6647  .5567  .6362  .080 Uiso calc R 1 . . H
  C23  .8431(6)  .6410(3)  .5622(3)  .0530(11) Uani d . 1 . . C
  H23A  .9122  .5957  .5261  .080 Uiso calc R 1 . . H
  H23B  .8112  .6873  .5031  .080 Uiso calc R 1 . . H
  C24  .9964(7)  .6720(3)  .6772(4)  .0569(11) Uani d . 1 . . C
  O1  .1767(6)  .2792(2)  -.3248(3)  .0756(10) Uani d . 1 . . O
  O2  .5149(6)  .1577(2)  .0805(3)  .0797(11) Uani d . 1 . . O
  O3 1.1780(5)  .6358(2)  .7045(3)  .0892(12) Uani d . 1 . . O
  H3A 1.2516  .6564  .7682  .080 Uiso calc R 1 . . H
  O4  .9626(8)  .7278(5)  .7372(5)  .217(4) Uani d . 1 . . O
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  .054(2)  .060(3)  .033(2)  .005(2)  -.0119(18)  .000(2)
  C2  .075(3)  .070(3)  .034(2)  -.012(3)  .003(2)  .010(2)
  C3  .059(3)  .088(4)  .038(2)  -.002(3)  .002(2)  -.004(2)
  C4  .060(3)  .065(3)  .039(2)  .001(2)  -.0095(19)  -.009(2)
  C5  .044(2)  .049(3)  .042(2)  -.0027(19)  -.0129(18)  .0001(19)
  C6  .061(3)  .046(3)  .061(3)  -.017(2)  -.014(2)  .002(2)
  C7  .060(3)  .038(2)  .038(2)  .002(2)  -.0120(19)  .0013(19)
  O7A  .0425(15)  .0383(15)  .0438(14)  .0021(12)  -.0051(11)  -.0010(13)
  C8  .0315(17)  .039(2)  .0289(18)  .0016(16)  .0000(14)  .0033(16)
  C9  .0365(18)  .043(2)  .0275(17)  -.0006(16)  -.0009(14)  .0042(15)
  C10  .0312(18)  .055(3)  .034(2)  -.0014(18)  -.0056(15)  .0004(18)
  C11  .068(3)  .047(3)  .035(2)  .010(2)  -.005(2)  .0015(19)
  C12  .065(3)  .035(2)  .033(2)  .0086(19)  -.0031(18)  .0034(16)
  C13  .0371(19)  .038(2)  .0308(18)  .0056(16)  .0031(15)  .0027(16)
  C14  .0328(18)  .037(2)  .0327(18)  .0015(15)  .0008(15)  .0063(16)
  C15  .059(2)  .047(2)  .036(2)  .002(2)  -.0082(19)  .0071(18)
  C16  .061(3)  .051(3)  .032(2)  .004(2)  .0008(17)  .0064(19)
  C17  .036(2)  .046(2)  .0262(18)  .0010(16)  .0037(15)  .0010(16)
  C18  .040(2)  .073(3)  .048(2)  .005(2)  .0035(18)  -.010(2)
  C19  .038(2)  .098(4)  .057(3)  -.011(2)  -.001(2)  .002(3)
  C20  .045(2)  .055(3)  .0328(19)  .0037(19)  .0075(17)  -.0004(18)
  C21  .061(3)  .057(3)  .047(2)  .014(2)  -.006(2)  -.016(2)
  C22  .055(2)  .059(3)  .0295(19)  .003(2)  .0048(18)  -.0060(19)
  C23  .041(2)  .079(3)  .035(2)  .002(2)  .0007(17)  -.011(2)
  C24  .049(2)  .075(3)  .042(2)  .014(2)  .0011(19)  -.022(2)
  O1  .091(2)  .087(2)  .0385(16)  .001(2)  -.0066(15)  -.0214(17)
  O2  .093(2)  .056(2)  .068(2)  .0184(19)  -.0262(18)  -.0140(17)
  O3  .068(2)  .102(3)  .080(2)  .017(2)  -.0190(19)  -.042(2)
  O4  .109(4)  .326(9)  .168(5)  .102(5)  -.061(4)  -.192(6)
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 . 1.518(6) ?
  C1 C10 . 1.532(5) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 C3 . 1.485(7) ?
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C3 O1 . 1.419(6) ?
  C3 C4 . 1.461(7) ?
  C3 H3 .  .9800 ?
  C4 O1 . 1.455(5) ?
  C4 C5 . 1.506(6) ?
  C4 H4 .  .9800 ?
  C5 C6 . 1.541(6) ?
  C5 C10 . 1.556(6) ?
  C5 H5 .  .9800 ?
  C6 C7 . 1.492(5) ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C7 O2 . 1.217(5) ?
  C7 O7A . 1.309(5) ?
  O7A C8 . 1.482(5) ?
  C8 C14 . 1.500(5) ?
  C8 C9 . 1.531(5) ?
  C8 H8 .  .9800 ?
  C9 C11 . 1.539(6) ?
  C9 C10 . 1.566(5) ?
  C9 H9 .  .9800 ?
  C10 C19 . 1.532(5) ?
  C11 C12 . 1.534(5) ?
  C11 H11A .  .9700 ?
  C11 H11B .  .9700 ?
  C12 C13 . 1.530(5) ?
  C12 H12A .  .9700 ?
  C12 H12B .  .9700 ?
  C13 C14 . 1.522(6) ?
  C13 C18 . 1.539(5) ?
  C13 C17 . 1.565(5) ?
  C14 C15 . 1.532(5) ?
  C14 H14 .  .9800 ?
  C15 C16 . 1.531(6) ?
  C15 H15A .  .9700 ?
  C15 H15B .  .9700 ?
  C16 C17 . 1.547(6) ?
  C16 H16A .  .9700 ?
  C16 H16B .  .9700 ?
  C17 C20 . 1.544(5) ?
  C17 H17 .  .9800 ?
  C18 H18A .  .9600 ?
  C18 H18B .  .9600 ?
  C18 H18C .  .9600 ?
  C19 H19A .  .9600 ?
  C19 H19B .  .9600 ?
  C19 H19C .  .9600 ?
  C20 C21 . 1.519(6) ?
  C20 C22 . 1.541(5) ?
  C20 H20 .  .9800 ?
  C21 H21A .  .9600 ?
  C21 H21B .  .9600 ?
  C21 H21C .  .9600 ?
  C22 C23 . 1.509(6) ?
  C22 H22A .  .9700 ?
  C22 H22B .  .9700 ?
  C23 C24 . 1.498(5) ?
  C23 H23A .  .9700 ?
  C23 H23B .  .9700 ?
  C24 O4 . 1.152(6) ?
  C24 O3 . 1.253(5) ?
  O3 H3A .  .8200 ?