#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/10/2001024.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_2001024
loop_
_publ_author_name
'Wawrzak, Z.'
'Griffin, J. F.'
'Strong, P. D.'
'Duax, W. L.'
_publ_section_title
;
 Structure of
 6-fluoro-1β,2β-methylene-3,20-dioxo-9β,10α-pregna-4,6-dien-17α-yl
 acetate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              570
_journal_page_last               572
_journal_paper_doi               10.1107/S0108270191010715
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C24 H29 F O4'
_chemical_formula_weight         400.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2070(10)
_cell_length_b                   14.7150(10)
_cell_length_c                   11.5720(10)
_cell_volume                     2078.6(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.762
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_F_000             856
_cod_data_source_file            cr0365.cif
_cod_data_source_block           cr0365_structure_1_of_1
_cod_original_cell_volume        2078.7(5)
_cod_original_formula_sum        'C24 H29 F1 O4'
_cod_database_code               2001024
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .8334(2) .01650(10) .2161(2) .0520(10)
C(2) .9393(2) .0583(2) .2597(2) .0580(10)
C(3) 1.0113(2) .0037(2) .3332(2) .0560(10)
C(4) .9878(2) -.0938(2) .3403(2) .0560(10)
C(5) .8931(2) -.13090(10) .3034(2) .0470(10)
C(6) .8760(2) -.2285(2) .3103(2) .0560(10)
C(7) .7978(2) -.27400(10) .2575(2) .0570(10)
C(8) .7113(2) -.22900(10) .1871(2) .0470(10)
C(9) .73970(10) -.12860(10) .1591(2) .0420(10)
C(10) .79560(10) -.07600(10) .2602(2) .0420(10)
C(11) .6418(2) -.07930(10) .1011(2) .0460(10)
C(12) .5268(2) -.09680(10) .1513(2) .0450(10)
C(13) .5055(2) -.19910(10) .1643(2) .0440(10)
C(14) .5968(2) -.23940(10) .2404(2) .0440(10)
C(15) .5563(2) -.33520(10) .2696(3) .0630(10)
C(16) .4313(2) -.3224(2) .2838(3) .0620(10)
C(17) .4024(2) -.22710(10) .2368(2) .0480(10)
C(18) .4974(2) -.2441(2) .0443(2) .0600(10)
C(19) .7216(2) -.0592(2) .3664(2) .0500(10)
C(20) .2961(2) -.2246(2) .1655(2) .0560(10)
C(21) .2462(2) -.1329(2) .1410(3) .0700(10)
C(22) .3071(2) -.1625(2) .3998(2) .0620(10)
C(23) .3065(2) -.0832(2) .4785(2) .0790(10)
C(1B) .9258(2) .0270(2) .1348(2) .0660(10)
F(6) .95280(10) -.27340(10) .3735(2) .0810(10)
O(3) 1.08920(10) .03730(10) .3840(2) .0770(10)
O(17A) .39530(10) -.16050(10) .32930(10) .0510(10)
O(20) .2594(2) -.29250(10) .1227(2) .0750(10)
O(22) .2381(2) -.2206(2) .3937(2) .0850(10)
H(1A) .7778(16) .0627(15) .2052(18) ?
H(2A) .9436(18) .1211(13) .2730(19) ?
H(4) 1.0383(19) -.1313(15) .3762(19) ?
H(7) .7965(18) -.3395(15) .2601(19) ?
H(8B) .7125(16) -.2619(13) .1152(17) ?
H(9B) .7979(15) -.1296(12) .0942(17) ?
H(11A) .6557(16) -.0141(14) .1044(19) ?
H(11B) .6404(16) -.1002(13) .0211(18) ?
H(12A) .5159(16) -.0710(15) .2283(17) ?
H(12B) .4731(17) -.0733(15) .0926(18) ?
H(14A) .5929(14) -.2030(11) .3086(14) ?
H(15A) .5911(19) -.3567(16) .344(2) ?
H(15B) .5698(18) -.3780(13) .2099(19) ?
H(16A) .4144(19) -.3190(16) .3672(18) ?
H(16B) .3893(19) -.3720(15) .231(2) ?
H(18A) .568(2) -.2371(16) -.001(2) ?
H(18B) .475(2) -.3086(18) .056(2) ?
H(18C) .443(3) -.2114(17) -.006(2) ?
H(19A) .6571(15) -.0266(14) .336(2) ?
H(19B) .7052(17) -.1161(14) .408(2) ?
H(19C) .7612(17) -.0194(13) .4238(19) ?
H(21A) .229(3) -.126(2) .071(4) ?
H(21B) .265(2) -.0864(17) .200(2) ?
H(21C) .173(3) -.149(2) .171(3) ?
H(23A) .301(2) -.033(2) .431(3) ?
H(23B) .253(3) -.094(2) .533(3) ?
H(23C) .372(2) -.0721(19) .523(3) ?
H(1BA) .9632(18) -.0306(15) .1157(19) ?
H(1BB) .926(2) .0677(18) .063(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.518(3)
C(1) C(10) 1.525(3)
C(1) C(1B) 1.476(3)
C(2) C(3) 1.464(3)
C(2) C(1B) 1.526(4)
C(3) C(4) 1.465(3)
C(3) O(3) 1.223(3)
C(4) C(5) 1.348(3)
C(5) C(6) 1.454(3)
C(5) C(10) 1.523(3)
C(6) C(7) 1.316(3)
C(6) F(6) 1.360(3)
C(7) C(8) 1.489(3)
C(8) C(9) 1.552(3)
C(8) C(14) 1.536(3)
C(9) C(10) 1.560(3)
C(9) C(11) 1.551(3)
C(10) C(19) 1.546(3)
C(11) C(12) 1.540(3)
C(12) C(13) 1.535(3)
C(13) C(14) 1.540(3)
C(13) C(17) 1.568(3)
C(13) C(18) 1.541(3)
C(14) C(15) 1.531(3)
C(15) C(16) 1.546(4)
C(16) C(17) 1.545(3)
C(17) C(20) 1.538(3)
C(17) O(17A) 1.454(3)
C(20) C(21) 1.508(4)
C(20) O(20) 1.201(3)
C(22) C(23) 1.481(4)
C(22) O(17A) 1.351(3)
C(22) O(22) 1.202(3)
