#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010542.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_2010542
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  78
_journal_page_last  79
_publ_section_title
;
3\b-Acetoxy-5\a,6\b-dihydroxy-bisnorcholanic acid 22\\rightarrow16 lactone
;
loop_
_publ_author_name
  "Novoa de Armas, H\'ector"
  'Peeters, Oswald M. '
  'Blaton, Norbert M. '
  'De Ranter, Camiel J. '
  "Pom\'es Hern\'andez, Ram\'on"
  "Mola, Jos\'e L."
  "Seraf\'in P\'erez, Carlos"
  "Su\'arez Garc\'ia, Leticia"
  "Iglesias, Mart\'in A."
  'Coll Manchado, Francisco '
_chemical_formula_moiety  'C24 H36 O6'
_chemical_formula_sum  'C24 H36 O6'
_chemical_formula_weight  420.53
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'X,Y,Z'
  '1/2-X,-Y,1/2+Z'
  '1/2+X,1/2-Y,-Z'
  '-X,1/2+Y,1/2-Z'
_cell_length_a  6.3980(4)
_cell_length_b  9.7142(5)
_cell_length_c  35.119(4)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2182.7(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.280
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_calc_attached_atom
_atom_site_refinement_flags
_atom_site_type_symbol
  C1 .3186(5) 1.0030(3) .31552(7) .0436(8) aniso . . . C
  C2 .3475(5) 1.0009(3) .27193(7) .0491(9) aniso . . . C
  C3 .3361(5) .8548(3) .25668(7) .0456(8) aniso . . . C
  C4 .1419(5) .7783(3) .27007(7) .0455(8) aniso . . . C
  O5 .2977(3) .7171(2) .33032(5) .0475(6) aniso . . . O
  C5 .1164(4) .7840(3) .31341(6) .0376(7) aniso . . . C
  O6 -.2547(3) .7396(3) .30701(5) .0637(8) aniso . . . O
  C6 -.0704(5) .6974(3) .32694(7) .0444(8) aniso . . . C
  C7 -.0985(5) .7057(3) .36998(7) .0431(9) aniso . . . C
  C8 -.1049(4) .8534(2) .38502(6) .0342(8) aniso . . . C
  C9 .0950(4) .9313(2) .37262(6) .0339(7) aniso . . . C
  C10 .1131(4) .9353(3) .32829(6) .0341(7) aniso . . . C
  C11 .1160(5) 1.0737(3) .39139(7) .0410(8) aniso . . . C
  C12 .0840(4) 1.0711(3) .43481(7) .0414(8) aniso . . . C
  C13 -.1236(4) 1.0033(2) .44505(6) .0333(7) aniso . . . C
  C14 -.1238(4) .8566(2) .42834(6) .0337(7) aniso . . . C
  C15 -.3109(4) .7875(3) .44763(6) .0392(7) aniso . . . C
  C16 -.3025(4) .8466(2) .48822(7) .0366(7) aniso . . . C
  C17 -.1469(4) .9677(2) .48789(6) .0346(7) aniso . . . C
  C18 -.3067(5) 1.0908(3) .43071(7) .0410(8) aniso . . . C
  C19 -.0674(5) 1.0193(3) .31126(7) .0471(8) aniso . . . C
  C20 -.2475(4) 1.0717(3) .51512(6) .0387(7) aniso . . . C
  C21 -.1645(5) 1.0582(3) .55596(7) .0520(9) aniso . . . C
  O22 -.6236(4) 1.0970(2) .52643(7) .0641(8) aniso . . . O
  C22 -.4762(5) 1.0326(3) .51471(7) .0425(8) aniso . . . C
  O23 -.5029(3) .9064(2) .49954(5) .0433(6) aniso . . . O
  O31 .3162(4) .8533(2) .21499(5) .0540(7) aniso . . . O
  O32 .6399(5) .9319(4) .20565(8) .0920(10)
  aniso . . . O
  C32 .4777(7) .8905(4) .19356(9) .0630(10)
  aniso . . . C
  C33 .4327(8) .8781(4) .15219(9) .085(2) aniso . . . C
  H1A .4349 .9553 .3273 .054 iso calc C1 R H
  H1B .3210 1.0977 .3243 .054 iso calc C1 R H
  H2A .2395 1.0563 .2601 .061 iso calc C2 R H
  H2B .4819 1.0407 .2655 .061 iso calc C2 R H
  H3 .4615 .8038 .2643 .057 iso calc C3 R H
  H4A .1510 .6829 .2621 .057 iso calc C4 R H
  H4B .0195 .8184 .2581 .057 iso calc C4 R H
  H5 .3076 .6384 .3221 .059 iso calc O5 R H
  H6 -.3553 .7362 .3214 .080 iso calc O6 R H
  H6A -.0425 .6012 .3203 .055 iso calc C6 R H
  H7A .0156 .6570 .3822 .054 iso calc C7 R H
  H7B -.2276 .6596 .3769 .054 iso calc C7 R H
  H8 -.2266 .9001 .3740 .043 iso calc C8 R H
  H9 .2135 .8764 .3817 .042 iso calc C9 R H
  H11A .2538 1.1103 .3859 .051 iso calc C11 R H
  H11B .0140 1.1355 .3802 .051 iso calc C11 R H
  H12A .1976 1.0207 .4466 .052 iso calc C12 R H
  H12B .0862 1.1645 .4446 .052 iso calc C12 R H
  H14 .0013 .8109 .4383 .042 iso calc C14 R H
  H15A -.2959 .6881 .4478 .049 iso calc C15 R H
  H15B -.4407 .8117 .4350 .049 iso calc C15 R H
  H16 -.2584 .7759 .5064 .046 iso calc C16 R H
  H17 -.0120 .9376 .4981 .043 iso calc C17 R H
  H18A -.2963 1.1819 .4411 .051 iso calc C18 R H
  H18B -.4361 1.0497 .4386 .051 iso calc C18 R H
  H18C -.3025 1.0955 .4034 .051 iso calc C18 R H
  H19A -.0451 1.1154 .3162 .059 iso calc C19 R H
  H19B -.1968 .9908 .3226 .059 iso calc C19 R H
  H19C -.0733 1.0043 .2843 .059 iso calc C19 R H
  H20 -.2284 1.1658 .5057 .048 iso calc C20 R H
  H21A -.1808 .9649 .5645 .065 iso calc C21 R H
  H21B -.2416 1.1185 .5724 .065 iso calc C21 R H
  H21C -.0192 1.0827 .5565 .065 iso calc C21 R H
  H33A .4379 .7829 .1449 .106 iso calc C33 R H
  H33B .5350 .9290 .1380 .106 iso calc C33 R H
  H33C .2961 .9143 .1470 .106 iso calc C33 R 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 .038(2) .0530(10)
  .0400(10)
  -.0080(10)
  .0050(10)
  -.0010(10)
  C2 .045(2) .062(2) .0410(10)
  -.009(2) .0050(10)
  .0010(10)
  C3 .043(2) .061(2) .0330(10)
  -.002(2) .0020(10)
  .0020(10)
  C4 .045(2) .0560(10)
  .0360(10)
  -.0040(10)
  .0030(10)
  -.0060(10)
  O5 .0420(10)
  .0510(10)
  .0500(10)
  .0090(10)
  .0009(9) -.0010(8)
  C5 .0320(10)
  .0460(10)
  .0350(10)
  -.0020(10)
  -.0010(10)
  .0000(10)
  O6 .0360(10)
  .112(2) .0427(9) -.0150(10)
  -.0022(9) -.0070(10)
  C6 .042(2) .0500(10)
  .0410(10)
  -.0110(10)
  .0040(10)
  -.0080(10)
  C7 .049(2) .0420(10)
  .0390(10)
  -.0100(10)
  .0040(10)
  -.0030(10)
  C8 .0330(10)
  .0370(10)
  .0330(10)
  -.0040(10)
  -.0020(10)
  .0004(9)
  C9 .0280(10)
  .0410(10)
  .0330(10)
  -.0020(10)
  -.0020(10)
  .0017(9)
  C10 .0260(10)
  .0430(10)
  .0330(10)
  -.0030(10)
  -.0010(10)
  .0007(9)
  C11 .040(2) .0430(10)
  .0400(10)
  -.0120(10)
  .0040(10)
  -.0020(10)
  C12 .036(2) .0480(10)
  .0400(10)
  -.0100(10)
  .0010(10)
  -.0070(10)
  C13 .0300(10)
  .0370(10)
  .0330(10)
  -.0050(10)
  .0000(10)
  -.0014(9)
  C14 .0320(10)
  .0380(10)
  .0320(10)
  -.0010(10)
  .0010(10)
  -.0012(9)
  C15 .041(2) .0380(10)
  .0380(10)
  -.0090(10)
  .0050(10)
  .0000(10)
  C16 .0370(10)
  .0360(10)
  .0370(10)
  .0020(10)
  .0060(10)
  .0042(9)
  C17 .0320(10)
  .0390(10)
  .0330(10)
  .0020(10)
  -.0010(10)
  -.0011(9)
  C18 .039(2) .0430(10)
  .0410(10)
  .0030(10)
  -.0020(10)
  .0060(10)
  C19 .044(2) .060(2) .0380(10)
  .006(2) -.0010(10)
  .0090(10)
  C20 .038(2) .0410(10)
  .0370(10)
  .0010(10)
  .0020(10)
  -.0030(10)
  C21 .052(2) .067(2) .0370(10)
  .005(2) -.0010(10)
  -.0090(10)
  O22 .0450(10)
  .0650(10)
  .0820(10)
  .0110(10)
  .0120(10)
  -.0170(10)
  C22 .039(2) .0460(10)
  .0430(10)
  .0030(10)
  .0020(10)
  -.0030(10)
  O23 .0340(10)
  .0434(9) .0524(9) -.0022(9) .0103(9) -.0041(8)
  O31 .0570(10)
  .0720(10)
  .0325(8) -.0050(10)
  .0100(9) .0000(8)
  O32 .074(2) .126(3) .077(2) -.029(2) .028(2) -.014(2)
  C32 .072(3) .062(2) .054(2) -.005(2) .023(2) -.0050(10)
  C33 .135(4) .074(2) .046(2) .013(3) .028(2) .007(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O5 C5 . . 1.456(3) yes
  O6 C6 . . 1.431(4) yes
  O22 C22 . . 1.204(4) yes
  O23 C16 . . 1.463(3) yes
  O23 C22 . . 1.348(3) yes
  O31 C3 . . 1.470(3) yes
  O31 C32 . . 1.328(5) yes
  O32 C32 . . 1.191(5) yes
  O5 H5 . .  .8195 no
  O6 H6 . .  .8201 no
  C1 C2 . . 1.542(4) no
  C1 C10 . . 1.537(4) no
  C2 C3 . . 1.518(4) no
  C3 C4 . . 1.523(4) no
  C4 C5 . . 1.532(3) no
  C5 C10 . . 1.560(4) no
  C5 C6 . . 1.537(4) no
  C6 C7 . . 1.524(4) no
  C7 C8 . . 1.529(3) no
  C8 C14 . . 1.526(3) no
  C8 C9 . . 1.549(3) no
  C9 C11 . . 1.538(3) no
  C9 C10 . . 1.562(3) no
  C10 C19 . . 1.535(4) no
  C11 C12 . . 1.539(3) no
  C12 C13 . . 1.526(4) no
  C13 C18 . . 1.532(4) no
  C13 C14 . . 1.541(3) no
  C13 C17 . . 1.551(3) no
  C14 C15 . . 1.531(3) no
  C15 C16 . . 1.538(3) no
  C16 C17 . . 1.541(3) no
  C17 C20 . . 1.533(3) no
  C20 C21 . . 1.535(3) no
  C20 C22 . . 1.512(4) no
  C32 C33 . . 1.486(5) no
  C1 H1A . .  .9699 no
  C1 H1B . .  .9703 no
  C2 H2A . .  .9698 no
  C2 H2B . .  .9700 no
  C3 H3 . .  .9801 no
  C4 H4A . .  .9702 no
  C4 H4B . .  .9697 no
  C6 H6A . .  .9797 no
  C7 H7A . .  .9703 no
  C7 H7B . .  .9698 no
  C8 H8 . .  .9799 no
  C9 H9 . .  .9804 no
  C11 H11A . .  .9700 no
  C11 H11B . .  .9702 no
  C12 H12A . .  .9700 no
  C12 H12B . .  .9704 no
  C14 H14 . .  .9799 no
  C15 H15A . .  .9699 no
  C15 H15B . .  .9698 no
  C16 H16 . .  .9800 no
  C17 H17 . .  .9797 no
  C18 H18A . .  .9597 no
  C18 H18B . .  .9601 no
  C18 H18C . .  .9599 no
  C19 H19A . .  .9601 no
  C19 H19B . .  .9602 no
  C19 H19C . .  .9600 no
  C20 H20 . .  .9795 no
  C21 H21A . .  .9600 no
  C21 H21B . .  .9600 no
  C21 H21C . .  .9600 no
  C33 H33A . .  .9604 no
  C33 H33B . .  .9599 no
  C33 H33C . .  .9599 no