#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2000705.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_2000705
loop_
_publ_author_name
'McMullan, R. K.'
'Koetzle, T. F.'
'Fronckowiak, M. D.'
_publ_section_title
;
 Structure of [20-CH~3~],[20-CD~3~]-methylpregnene-3,20-diol
 methanolate from neutron diffraction at 123 K
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1509
_journal_page_last               1512
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C22 H33 D3 O2,C1 H4 O1'
_chemical_formula_sum            'C23 H37 D3 O3'
_chemical_formula_weight         367.57
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2y1'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.18(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.345(3)
_cell_length_b                   7.729(2)
_cell_length_c                   10.471(2)
_cell_volume                     1059.5(4)
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.0508
_exptl_absorpt_coefficient_mu    0.2794
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             51.93
_[local]_cod_data_source_file    cr0374.cif
_[local]_cod_data_source_block   cr0374a
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 .19665(8) .8189(2) .23630(10)
C2 .29552(9) .7979(2) .18410(10)
C3 .33936(8) .6174(2) .21550(10)
C4 .26111(8) .4816(2) .15720(10)
C5 .16042(8) .5044(2) .20070(10)
C6 .11610(8) .3704(2) .24890(10)
C7 .01466(8) .3771(2) .29020(10)
C8 -.04535(8) .5424 .24740(10)
C9 .02595(8) .7006(2) .26300(10)
C10 .11282(8) .6844(2) .18380(10)
C11 -.03543(9) .8688(2) .23340(10)
C12 -.12193(9) .8903(2) .30960(10)
C13 -.19400(8) .7339(2) .29190(10)
C14 -.12773(8) .5708(2) .32770(10)
C15 -.20537(9) .4264(2) .33260(10)
C16 -.29379(8) .5184(2) .38230(10)
C17 -.26566(7) .7136(2) .39200(10)
C18 -.25363(9) .7253(2) .15080(10)
C19 .07291(9) .7157(2) .03760(10)
C20 -.35795(8) .8346(2) .39190(10)
C21 -.41420(10) .7772(2) .49920(10)
C22 -.32509(8) 1.0231(2) .41390(10)
O3 .42913(10) .5883(2) .16440(10)
O20 -.43252(9) .8225(2) .27270(10)
C23 .47620(12) .7284(2) .88230(10)
O23 .41878(13) .5812(2) .90210(10)
H11 .2150(2) .8087(4) .3430(3)
H12 .1657(2) .9500(4) .2134(4)
H21 .2818(2) .8170(4) .0784(3)
H22 .3518(2) .8956(4) .2273(3)
H31 .35711(19) .6019(4) .3218(2)
H41 .29194(19) .3512(3) .1825(3)
H42 .2503(2) .4933(4) .0509(2)
H61 .1560(2) .2465(3) .2592(3)
H71 .0269(2) .3658(4) .397(2)
H72 -.0309(2) .2633(3) .2521(3)
H81 -.08124(18) .5284(3) .1441(2)
H91 .06374(18) .7038(4) .3669(2)
H111 -.0687(2) .8737(4) .1286(3)
H112 .0158(2) .9803(4) .2535(4)
H121 -.1634(2) 1.0106(4) .2777(3)
H122 -.0895(2) .9061(4) .4138(3)
H141 -.08618(18) .5917(3) .4293(2)
H151 -.1730(2) .3199(4) .3964(3)
H152 -.2323(2) .3711(4) .2349(3)
H161 -.3033(2) .4673(4) .4766(3)
H162 -.36650(19) .5001(4) .3157(3)
H171 -.21612(17) .7361(4) .4885(2)
H181 -.2922(2) .8473(4) .1227(3)
H182 -.2036(2) .7020(5) .0819(2)
H183 -.3113(2) .6242(4) .1371(3)
H191 .0525(3) .8510(4) .0177(3)
H192 .1300(2) .6826(4) -.0202(2)
H193 .0053(3) .6386(5) .0009(3)
D211 -.47592(16) .8668(3) .5050(2)
D212 -.44667(17) .6492(3) .4791(2)
D213 -.36225(18) .7744(3) .5933(2)
H221 -.2984(4) 1.0756(6) .3296(5)
H222 -.3901(4) 1.1032(7) .4290(6)
H223 -.2639(4) 1.0349(7) .5003(5)
H310 .48212(18) .6698(4) .2061(2)
H201 -.42122(19) .9108(4) .2102(2)
H231 .4410(5) .8428(6) .9106(6)
H232 .5513(3) .7267(8) .9354(5)
H233 .4767(4) .7436(7) .7820(4)
H230 .4193(2) .5732(4) .9953(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.531(2)
C1 C10 1.548(2)
C2 C3 1.524(2)
C3 C4 1.522(2)
C3 O3 1.421(2)
C4 C5 1.510(2)
C5 C6 1.339(2)
C5 C10 1.525(2)
C6 C7 1.500(2)
C7 C8 1.528(2)
C8 C14 1.524(2)
C8 C9 1.539(2)
C9 C11 1.536(2)
C9 C10 1.5560(10)
C10 C19 1.539(2)
C11 C12 1.535(2)
C12 C13 1.533(2)
C13 C14 1.544(2)
C13 C17 1.5580(10)
C13 C18 1.538(2)
C14 C15 1.531(2)
C15 C16 1.552(2)
C16 C17 1.553(2)
C17 C20 1.546(2)
C20 O20 1.440(2)
C20 C22 1.526(2)
C20 C21 1.533(2)
C23 O23 1.410(2)
_cod_database_code 2000705