#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200098.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_2200098
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o166
_journal_page_last  o167
_publ_section_title
;
9\a-Chloro-3\b,11\b-dihydroxy-5\a-androstan-17-one
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_[local]_cod_cif_authors_sg_H-M  'P 21'
loop_
_publ_author_name
  "Novoa de Armas, H\'ector"
  'Peeters, Oswald M.'
  'Blaton, Norbert M.'
  'De Ranter, Camiel J.'
  "Ru\'iz Garcia, Jos\'e A."
  'Reyes Moreno, Mayra'
  'Alvarez Ginarte, Yoanna M.'
_chemical_formula_moiety  'C19 H29 Cl O3'
_chemical_formula_sum  'C19 H29 Cl O3'
_chemical_formula_weight  340.87
_chemical_melting_point  127
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  8.3450(3)
_cell_length_b  8.5536(3)
_cell_length_c  12.6875(5)
_cell_angle_alpha  90.00
_cell_angle_beta  105.482(3)
_cell_angle_gamma  90.00
_cell_volume  872.77(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.297
_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  .5934(3)  .2962(3)  .1122(2)  .0417(6) Uani d . 1 . . C
  H1A  .6068  .2427  .0476  .052 Uiso calc R 1 . . H
  H1B  .5531  .2203  .1559  .052 Uiso calc R 1 . . H
  C2  .4627(3)  .4240(4)  .0763(2)  .0482(7) Uani d . 1 . . C
  H2A  .4925  .4900  .0223  .060 Uiso calc R 1 . . H
  H2B  .3560  .3763  .0422  .060 Uiso calc R 1 . . H
  C3  .4476(3)  .5229(4)  .1714(2)  .0482(7) Uani d . 1 . . C
  H3  .4129  .4553  .2237  .060 Uiso calc R 1 . . H
  O3  .3203(3)  .6377(3)  .13196(16)  .0635(6) Uani d . 1 . . O
  H3A  .3035  .6859  .1839  .079 Uiso calc R 1 . . H
  C4  .6141(3)  .5952(4)  .2287(2)  .0487(7) Uani d . 1 . . C
  H4A  .6021  .6593  .2892  .061 Uiso calc R 1 . . H
  H4B  .6510  .6619  .1779  .061 Uiso calc R 1 . . H
  C5  .7430(3)  .4681(4)  .27123(18)  .0411(6) Uani d . 1 . . C
  H5  .6996  .4039  .3214  .051 Uiso calc R 1 . . H
  C6  .9112(4)  .5306(4)  .3378(2)  .0532(7) Uani d . 1 . . C
  H6A  .9604  .5930  .2908  .067 Uiso calc R 1 . . H
  H6B  .8946  .5978  .3955  .067 Uiso calc R 1 . . H
  C7 1.0303(3)  .3990(4)  .3883(2)  .0498(7) Uani d . 1 . . C
  H7A  .9914  .3500  .4458  .062 Uiso calc R 1 . . H
  H7B 1.1391  .4434  .4216  .062 Uiso calc R 1 . . H
  C8 1.0478(3)  .2734(3)  .30564(19)  .0371(5) Uani d . 1 . . C
  H8 1.1056  .3215  .2561  .046 Uiso calc R 1 . . H
  C9  .8768(3)  .2153(3)  .23467(18)  .0335(5) Uani d . 1 . . C
  Cl9  .77099(7)  .11880(9)  .33001(5)  .0480(2) Uani d . 1 . . Cl
  C10  .7654(3)  .3560(3)  .17903(17)  .0350(5) Uani d . 1 . . C
  C11  .8902(3)  .0766(3)  .1577(2)  .0387(6) Uani d . 1 . . C
  H11  .7794  .0302  .1307  .048 Uiso calc R 1 . . H
  O11  .9425(2)  .1288(3)  .06611(12)  .0492(5) Uani d . 1 . . O
  H11A  .8649  .1218  .0108  .061 Uiso calc R 1 . . H
  C12 1.0107(3)  -.0532(3)  .2149(2)  .0438(6) Uani d . 1 . . C
  H12A  .9615  -.1097  .2648  .055 Uiso calc R 1 . . H
  H12B 1.0271  -.1266  .1604  .055 Uiso calc R 1 . . H
  C13 1.1781(3)  .0123(4)  .27799(19)  .0390(6) Uani d . 1 . . C
  C14 1.1524(3)  .1348(4)  .36003(18)  .0390(5) Uani d . 1 . . C
  H14 1.0890  .0830  .4049  .049 Uiso calc R 1 . . H
  C15 1.3280(3)  .1620(4)  .4351(2)  .0497(7) Uani d . 1 . . C
  H15A 1.3241  .2091  .5040  .062 Uiso calc R 1 . . H
  H15B 1.3937  .2275  .4002  .062 Uiso calc R 1 . . H
  C16 1.3967(4)  -.0060(5)  .4516(2)  .0544(8) Uani d . 1 . . C
  H16A 1.5136  -.0075  .4535  .068 Uiso calc R 1 . . H
  H16B 1.3840  -.0492  .5196  .068 Uiso calc R 1 . . H
  C17 1.2957(3)  -.0996(4)  .3547(2)  .0466(7) Uani d . 1 . . C
  O17 1.3094(3)  -.2381(3)  .34040(19)  .0647(7) Uani d . 1 . . O
  C18 1.2827(3)  .0723(5)  .2022(2)  .0509(8) Uani d . 1 . . C
  H18A 1.2925  -.0089  .1521  .064 Uiso calc R 1 . . H
  H18B 1.3914  .1015  .2456  .064 Uiso calc R 1 . . H
  H18C 1.2291  .1616  .1620  .064 Uiso calc R 1 . . H
  C19  .8461(4)  .4462(4)  .1014(2)  .0473(7) Uani d . 1 . . C
  H19A  .8332  .3877  .0351  .059 Uiso calc R 1 . . H
  H19B  .9622  .4610  .1360  .059 Uiso calc R 1 . . H
  H19C  .7930  .5462  .0846  .059 Uiso calc R 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  .0410(12)  .0401(14)  .0394(12)  .0026(12)  .0027(9)  -.0014(11)
  C2  .0506(13)  .0473(16)  .0395(12)  .0109(13)  -.0003(10)  -.0005(13)
  C3  .0510(14)  .0510(17)  .0382(12)  .0180(14)  .0042(10)  .0023(13)
  O3  .0666(11)  .0692(15)  .0459(10)  .0348(13)  -.0002(9)  -.0037(12)
  C4  .0597(14)  .0435(16)  .0388(11)  .0150(14)  .0061(11)  -.0060(12)
  C5  .0476(13)  .0416(14)  .0313(10)  .0073(12)  .0059(9)  -.0012(11)
  C6  .0555(16)  .0461(17)  .0504(15)  .0058(14)  .0008(12)  -.0163(14)
  C7  .0483(13)  .0516(17)  .0406(13)  .0041(14)  -.0038(10)  -.0130(14)
  C8  .0370(11)  .0380(13)  .0345(10)  -.0021(11)  .0063(9)  -.0016(11)
  C9  .0349(10)  .0352(13)  .0308(10)  -.0012(10)  .0097(8)  .0019(11)
  Cl9  .0431(3)  .0537(4)  .0503(3)  .0056(3)  .0178(2)  .0192(3)
  C10  .0393(10)  .0357(13)  .0289(10)  .0011(10)  .0072(8)  .0016(10)
  C11  .0362(10)  .0371(14)  .0392(11)  -.0002(10)  .0037(9)  -.0040(11)
  O11  .0509(9)  .0643(13)  .0299(7)  .0064(12)  .0066(6)  -.0039(10)
  C12  .0421(13)  .0388(15)  .0475(13)  .0027(12)  .0064(10)  -.0039(13)
  C13  .0357(11)  .0449(15)  .0353(10)  .0040(11)  .0077(9)  .0005(12)
  C14  .0372(10)  .0451(14)  .0326(10)  .0006(12)  .0058(8)  -.0014(12)
  C15  .0426(12)  .059(2)  .0401(12)  .0036(13)  -.0019(10)  -.0043(13)
  C16  .0469(14)  .069(2)  .0418(13)  .0169(15)  .0027(10)  .0011(15)
  C17  .0442(12)  .0541(19)  .0423(12)  .0115(13)  .0129(10)  .0036(14)
  O17  .0710(13)  .0591(16)  .0580(12)  .0252(13)  .0068(10)  -.0024(12)
  C18  .0439(12)  .072(2)  .0390(12)  .0008(13)  .0145(10)  .0038(13)
  C19  .0575(15)  .0438(16)  .0424(13)  -.0007(14)  .0164(11)  .0109(13)
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 . 1.526(4) ?
  C1 C10 . 1.546(3) ?
  C2 C3 . 1.506(4) ?
  C3 O3 . 1.436(3) ?
  C3 C4 . 1.517(4) ?
  C4 C5 . 1.523(4) ?
  C5 C6 . 1.528(4) ?
  C5 C10 . 1.562(3) ?
  C6 C7 . 1.525(4) ?
  C7 C8 . 1.535(4) ?
  C8 C14 . 1.524(4) ?
  C8 C9 . 1.551(3) ?
  C9 C11 . 1.560(3) ?
  C9 C10 . 1.568(3) ?
  C9 Cl9 . 1.869(2) ?
  C10 C19 . 1.540(3) ?
  C11 O11 . 1.418(3) ?
  C11 C12 . 1.543(4) ?
  C12 C13 . 1.520(3) ?
  C13 C17 . 1.521(4) ?
  C13 C14 . 1.532(4) ?
  C13 C18 . 1.549(3) ?
  C14 C15 . 1.538(3) ?
  C15 C16 . 1.541(5) ?
  C16 C17 . 1.520(4) ?
  C17 O17 . 1.209(5) ?