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#$Date: 2018-06-17 18:45:41 +0300 (Sun, 17 Jun 2018) $
#$Revision: 208466 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/02/2000297.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000297
loop_
_publ_author_name
'Wawrzak, Z.'
'Grochulski, P.'
'Galdecki, Z.'
'Griffin, J. F.'
'Strong, P. D.'
'Duax, W. L.'
_publ_section_title
;
 Structure of 6\a-chloro-3,20-dioxo-4-pregnen-17\a-yl acetate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1568
_journal_page_last               1570
_journal_paper_doi               10.1107/S0108270191000331
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C23 H31 Cl O4'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.155(2)
_cell_length_b                   13.397(2)
_cell_length_c                   12.369(2)
_cell_volume                     2179.9(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    .205
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_F_000             872
_cod_data_source_file            cr0285.cif
_cod_data_source_block           cr0285a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-18

 Correcting the coordinates of the 'C(12)', 'C(13)', 'C(14)', 'C(15)',
 'C(16)', 'C(17)', 'C(18)', 'C(19)', 'C(20)', 'C(21)', 'C(22)', 'C(23)',
 'CL(6A)', 'O(3)', 'O(17A)', 'O(20)' 'O(22)', 'H(19A)' atoms after consulting
 the original publication. The errors mostly arose from an incorrectly place
 decimal separator.

 Antanas Vaitkus,
 2018-06-17
;
_cod_original_cell_volume        2179.9(9)
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        'C23 H31 O4 Cl1'
_cod_database_code               2000297
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z
4 -x,y+1/2,-z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .6402(4) .0308(4) .7964(4) .069(2)
C(2) .7109(5) .0808(5) .7164(4) .089(2)
C(3) .6704(4) .1790(5) .6808(4) .079(2)
C(4) .6104(3) .2329(3) .7584(3) .0630(10)
C(5) .5873(2) .1998(2) .8585(3) .0450(10)
C(6) .5396(3) .2631(2) .9437(3) .0530(10)
C(7) .4498(3) .2143(3) .9974(4) .0520(10)
C(8) .4785(2) .1126(2) 1.0437(2) .0390(10)
C(9) .5214(2) .0468(2) .9529(3) .0390(10)
C(10) .6150(2) .0943(2) .8952(2) .0430(10)
C(11) .5408(3) -.0604(3) .9915(4) .0550(10)
C(12) .4475(3) -.1085(3) 1.0458(4) .0560(10)
C(13) .4090(2) -.0434(2) 1.1389(3) .0440(10)
C(14) .3864(2) .0616(2) 1.0943(3) .0410(10)
C(15) .3301(3) .1131(3) 1.1874(4) .0590(10)
C(16) .2685(3) .0286(3) 1.2398(3) .0550(10)
C(17) .3026(2) -.0694(3) 1.1863(3) .0470(10)
C(18) .4858(3) -.0416(4) 1.2326(4) .0660(10)
C(19) .7080(3) .1014(4) .9710(4) .0610(10)
C(20) .3048(3) -.1606(4) 1.2614(3) .0690(10)
C(21) .3068(7) -.2627(4) 1.2134(6) .095(2)
C(22) .1435(3) -.1215(3) 1.1114(3) .0620(10)
C(23) .0884(4) -.1361(5) 1.0084(5) .083(2)
CL(6A) .50130(10) .38440(10) .89670(10) .0990(10)
O(3) .6911(4) .2130(4) .5931(3) .137(2)
O(17A) .2401(2) -.0915(2) 1.0932(2) .0490(10)
O(20) .3123(3) -.1497(3) 1.3579(2) .0940(10)
O(22) .1108(2) -.1334(3) 1.2001(2) .0920(10)
H(1A) .577(4) .015(4) .765(4) .09(2)
H(1B) .663(3) -.032(4) .815(4) .070(10)
H(2A) .718(3) .037(4) .655(4) .080(10)
H(2B) .781(4) .085(4) .754(4) .10(2)
H(4) .586(3) .306(4) .743(4) .070(10)
H(6B) .590(3) .273(3) .998(4) .050(10)
H(7A) .391(3) .207(3) .943(3) .050(10)
H(7B) .431(3) .251(3) 1.052(4) .060(10)
H(8B) .529(3) .121(3) 1.092(3) .050(10)
H(9A) .468(2) .050(2) .904(3) .030(10)
H(11A) .564(3) -.106(3) .933(3) .060(10)
H(11B) .600(3) -.058(3) 1.039(3) .060(10)
H(12A) .394(3) -.109(3) .993(3) .060(10)
H(12B) .461(3) -.172(3) 1.078(3) .060(10)
H(14A) .336(3) .048(3) 1.035(3) .040(10)
H(15A) .287(4) .168(3) 1.166(4) .060(10)
H(15B) .380(4) .143(4) 1.239(4) .09(2)
H(16A) .194(3) .040(3) 1.225(3) .040(10)
H(16B) .283(3) .030(3) 1.318(4) .070(10)
H(18A) .546(4) -.014(3) 1.210(4) .070(10)
H(18B) .460(4) -.002(4) 1.289(4) .09(2)
H(18C) .493(5) -.119(4) 1.255(5) .11(2)
H(19A) .761(4) .132(3) .937(4) .070(10)
H(19B) .692(4) .134(4) 1.042(5) .09(2)
H(19C) .734(3) .035(3) .979(4) .070(10)
H(21A) .335(10) -.247(10) 1.133(9) .17(6)
H(21B) .366(6) -.307(7) 1.253(6) .15(3)
H(21C) .245(7) -.295(7) 1.208(7) .16(4)
H(23A) .119(5) -.185(5) .968(5) .12(2)
H(23B) .012(4) -.154(4) 1.033(5) .10(2)
H(23C) .091(5) -.075(6) .965(5) .12(2)