#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012540.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_2012540
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o170
_journal_page_last  o171
_publ_section_title
;
Steroid 19,B-dinor-8,10-isoanalogues
;
loop_
_publ_author_name
  'Egorov, Maxim Sergeevitch'
  'Starova, Galina Leonidovna'
  'Shavva, Alexandr Grigorievitch'
_chemical_formula_moiety  'C20 H30 O2'
_chemical_formula_sum  'C20 H30 O2'
_chemical_formula_weight  302.44
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  6.957(2)
_cell_length_b  12.035(3)
_cell_length_c  19.950(6)
_cell_angle_alpha  90
_cell_angle_beta  90.100(6)
_cell_angle_gamma  90
_cell_volume  1670.4(8)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.203
_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
  O1  .0185(3)  .20907(15) 1.07510(9)  .0388(5) Uani d . 1 . . O
  O2  .1301(3)  .22146(14)  .57850(9)  .0388(5) Uani d . 1 . . O
  HO2  .2469  .2298  .5806  .058 Uiso calc R 1 . . H
  C1  .3486(4)  .1225(2)  .94397(12)  .0329(7) Uani d . 1 . . C
  H1A  .3620  .1981  .9277  .049 Uiso calc R 1 . . H
  H1B  .4738  .0871  .9421  .049 Uiso calc R 1 . . H
  C2  .2766(4)  .1240(2) 1.01619(13)  .0326(7) Uani d . 1 . . C
  H2A  .2806  .0491 1.0341  .049 Uiso calc R 1 . . H
  H2B  .3620  .1697 1.0431  .049 Uiso calc R 1 . . H
  C3  .0762(4)  .1681(2) 1.02202(14)  .0310(7) Uani d . 1 . . C
  C4  -.0510(4)  .1559(2)  .96449(13)  .0322(7) Uani d . 1 . . C
  H4  -.1747  .1849  .9665  .048 Uiso calc R 1 . . H
  C5  .0069(4)  .1035(2)  .90854(13)  .0309(6) Uani d . 1 . . C
  C6  -.1073(4)  .0827(2)  .84564(13)  .0355(7) Uani d . 1 . . C
  H6A  -.1497  .1520  .8258  .053 Uiso calc R 1 . . H
  H6B  -.2188  .0368  .8549  .053 Uiso calc R 1 . . H
  C8  .0353(4)  .0214(2)  .79882(13)  .0310(7) Uani d . 1 . . C
  H8  .0245  -.0579  .8092  .046 Uiso calc R 1 . . H
  C9  .2347(4)  .0588(2)  .82350(12)  .0305(6) Uani d . 1 . . C
  H9  .3311  .0031  .8112  .046 Uiso calc R 1 . . H
  C10  .2081(4)  .0596(2)  .90007(13)  .0310(7) Uani d . 1 . . C
  H10  .2080  -.0179  .9151  .047 Uiso calc R 1 . . H
  C11  .2908(4)  .1718(2)  .79422(12)  .0333(7) Uani d . 1 . . C
  H11A  .2084  .2289  .8130  .050 Uiso calc R 1 . . H
  H11B  .4223  .1888  .8068  .050 Uiso calc R 1 . . H
  C12  .2729(4)  .1729(2)  .71805(13)  .0333(7) Uani d . 1 . . C
  H12A  .3631  .1197  .6996  .050 Uiso calc R 1 . . H
  H12B  .3089  .2459  .7017  .050 Uiso calc R 1 . . H
  C13  .0705(4)  .1451(2)  .69203(13)  .0296(6) Uani d . 1 . . C
  C14  .0092(4)  .0327(2)  .72298(13)  .0303(6) Uani d . 1 . . C
  H14  .0984  -.0217  .7038  .045 Uiso calc R 1 . . H
  C15  -.1887(4)  -.0039(2)  .69833(13)  .0321(7) Uani d . 1 . . C
  H15A  -.2833  .0505  .7122  .048 Uiso calc R 1 . . H
  H15B  -.2215  -.0741  .7193  .048 Uiso calc R 1 . . H
  C16  -.1988(4)  -.0175(2)  .62205(13)  .0322(7) Uani d . 1 . . C
  C16A  -.0871(4)  -.1202(2)  .59997(13)  .0377(7) Uani d . 1 . . C
  H161  .0452  -.1125  .6130  .056 Uiso calc R 1 . . H
  H162  -.0954  -.1277  .5521  .056 Uiso calc R 1 . . H
  H163  -.1407  -.1849  .6209  .056 Uiso calc R 1 . . H
  C16B  -.4065(4)  -.0335(2)  .59954(14)  .0380(7) Uani d . 1 . . C
  H164  -.4099  -.0474  .5522  .057 Uiso calc R 1 . . H
  H165  -.4790  .0324  .6094  .057 Uiso calc R 1 . . H
  H166  -.4615  -.0956  .6229  .057 Uiso calc R 1 . . H
  C17  -.1173(4)  .0879(2)  .58883(13)  .0322(7) Uani d . 1 . . C
  H17A  -.1052  .0745  .5411  .048 Uiso calc R 1 . . H
  H17B  -.2087  .1480  .5948  .048 Uiso calc R 1 . . H
  C17A  .0763(4)  .1249(2)  .61589(13)  .0308(6) Uani d . 1 . . C
  H171  .1702  .0661  .6068  .046 Uiso calc R 1 . . H
  C18  -.0627(4)  .2438(2)  .70704(14)  .0365(7) Uani d . 1 . . C
  H181  -.1937  .2225  .6990  .055 Uiso calc R 1 . . H
  H182  -.0297  .3051  .6784  .055 Uiso calc R 1 . . H
  H183  -.0478  .2656  .7531  .055 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
  O1  .0342(12)  .0441(12)  .0380(12)  -.0042(9)  .0043(9)  -.0072(9)
  O2  .0315(11)  .0428(12)  .0420(12)  -.0037(9)  .0012(9)  .0122(9)
  C1  .0276(16)  .0337(15)  .0375(17)  -.0005(12)  .0005(12)  .0022(12)
  C2  .0315(17)  .0316(15)  .0348(16)  -.0017(12)  .0009(13)  -.0003(12)
  C3  .0320(17)  .0257(14)  .0352(16)  -.0073(12)  .0019(13)  -.0018(12)
  C4  .0267(16)  .0311(15)  .0389(17)  -.0015(12)  .0003(12)  .0006(12)
  C5  .0303(16)  .0295(15)  .0328(16)  -.0063(12)  -.0005(12)  .0027(12)
  C6  .0279(16)  .0445(17)  .0342(16)  -.0048(13)  .0012(12)  .0002(13)
  C8  .0311(16)  .0281(15)  .0338(16)  -.0037(11)  .0029(12)  -.0003(11)
  C9  .0270(15)  .0316(15)  .0329(16)  .0028(12)  .0036(12)  -.0036(11)
  C10  .0293(16)  .0296(14)  .0342(16)  -.0015(12)  .0037(12)  .0028(11)
  C11  .0246(16)  .0379(16)  .0375(17)  -.0006(12)  .0028(12)  -.0013(12)
  C12  .0305(16)  .0355(15)  .0338(16)  -.0041(12)  .0022(12)  .0032(12)
  C13  .0240(15)  .0313(15)  .0336(16)  .0008(11)  .0006(12)  -.0001(11)
  C14  .0285(15)  .0285(14)  .0338(16)  .0004(11)  .0006(12)  -.0009(11)
  C15  .0291(16)  .0303(15)  .0369(17)  -.0042(12)  .0052(13)  .0012(11)
  C16  .0269(16)  .0370(16)  .0328(16)  .0005(12)  .0018(12)  -.0004(12)
  C16A  .0390(18)  .0367(16)  .0373(17)  .0007(13)  -.0009(13)  -.0024(12)
  C16B  .0331(17)  .0441(17)  .0368(17)  -.0005(13)  .0024(13)  -.0036(13)
  C17  .0277(16)  .0349(16)  .0341(16)  .0041(12)  .0013(12)  -.0011(12)
  C17A  .0285(16)  .0293(15)  .0347(16)  .0007(12)  .0046(12)  .0054(12)
  C18  .0379(18)  .0317(15)  .0400(17)  .0030(13)  -.0016(13)  -.0024(12)
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
  O1 C3 . 1.236(3) ?
  O2 C17A . 1.432(3) ?
  O2 HO2 .  .8200 ?
  C1 C10 . 1.515(4) ?
  C1 C2 . 1.526(4) ?
  C1 H1A .  .9700 ?
  C1 H1B .  .9700 ?
  C2 C3 . 1.496(4) ?
  C2 H2A .  .9700 ?
  C2 H2B .  .9700 ?
  C3 C4 . 1.455(4) ?
  C4 C5 . 1.344(4) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.505(4) ?
  C5 C10 . 1.506(4) ?
  C6 C8 . 1.550(4) ?
  C6 H6A .  .9700 ?
  C6 H6B .  .9700 ?
  C8 C14 . 1.530(4) ?
  C8 C9 . 1.538(4) ?
  C8 H8 .  .9800 ?
  C9 C11 . 1.530(3) ?
  C9 C10 . 1.539(3) ?
  C9 H9 .  .9800 ?
  C10 H10 .  .9800 ?
  C11 C12 . 1.525(3) ?
  C11 H11A .  .9700 ?
  C11 H11B .  .9700 ?
  C12 C13 . 1.536(4) ?
  C12 H12A .  .9700 ?
  C12 H12B .  .9700 ?
  C13 C18 . 1.537(3) ?
  C13 C17A . 1.539(4) ?
  C13 C14 . 1.547(3) ?
  C14 C15 . 1.526(3) ?
  C14 H14 .  .9800 ?
  C15 C16 . 1.532(3) ?
  C15 H15A .  .9700 ?
  C15 H15B .  .9700 ?
  C16 C16B . 1.525(4) ?
  C16 C16A . 1.525(4) ?
  C16 C17 . 1.539(4) ?
  C16A H161 .  .9600 ?
  C16A H162 .  .9600 ?
  C16A H163 .  .9600 ?
  C16B H164 .  .9600 ?
  C16B H165 .  .9600 ?
  C16B H166 .  .9600 ?
  C17 C17A . 1.517(4) ?
  C17 H17A .  .9700 ?
  C17 H17B .  .9700 ?
  C17A H171 .  .9800 ?
  C18 H181 .  .9600 ?
  C18 H182 .  .9600 ?
  C18 H183 .  .9600 ?