#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005613.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_2005613
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume 	C52
_journal_page_first 	2892
_journal_page_last 	2894
_publ_section_title 	
;
  3\b,4\a-Dihydroxy-5\b-androstan-17-one
;
_chemical_formula_moiety 	'C19 H30 O3'
_chemical_formula_sum 	'C19 H30 O3'
_chemical_formula_weight 	306.43
_symmetry_cell_setting 	'orthorhombic'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
_symmetry_space_group_name_H-M 	'P 21 21 21'
_cell_length_a 	6.3280(10)
_cell_length_b 	13.208(2)
_cell_length_c 	20.069(5)
_cell_angle_alpha 	90.00
_cell_angle_beta 	90.00
_cell_angle_gamma 	90.00
_cell_volume 	1677.4(6)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.213
_cell_measurement_temperature 	293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O3 1 0.4054(4) 0.6098(2) 0.47989(11) 0.0608(7)
 H3 1 0.4331(38) 0.5506(2) 0.4713(15) 0.073
 O4 1 0.0482(4) 0.7286(2) 0.59497(11) 0.0587(7)
 H4 1 -0.0099(25) 0.7771(16) 0.5772(11) 0.070
 O17 1 -0.0519(4) 0.5953(2) 0.95499(11) 0.0678(8)
 C1 1 0.4169(6) 0.5221(2) 0.61565(15) 0.0483(9)
 H11 1 0.5413(6) 0.5143(2) 0.58790(15) 0.058
 H12 1 0.4080(6) 0.4632(2) 0.64432(15) 0.058
 C2 1 0.2250(7) 0.5244(2) 0.57144(15) 0.0516(10)
 H21 1 0.0988(7) 0.5279(2) 0.59879(15) 0.062
 H22 1 0.2188(7) 0.4624(2) 0.54561(15) 0.062
 C3 1 0.2303(6) 0.6138(2) 0.52490(14) 0.0469(9)
 H31 1 0.0991(6) 0.6149(2) 0.49899(14) 0.056
 C4 1 0.2469(6) 0.7108(2) 0.56376(15) 0.0425(8)
 H41 1 0.2718(6) 0.7659(2) 0.53200(15) 0.051
 C5 1 0.4284(5) 0.7113(2) 0.61422(14) 0.0398(8)
 H51 1 0.5577(5) 0.7114(2) 0.58735(14) 0.048
 C6 1 0.4353(7) 0.8099(2) 0.6541(2) 0.0598(11)
 H61 1 0.5782(7) 0.8203(2) 0.6702(2) 0.072
 H62 1 0.4013(7) 0.8658(2) 0.6246(2) 0.072
 C7 1 0.2844(7) 0.8120(2) 0.7131(2) 0.0577(11)
 H71 1 0.3103(7) 0.8726(2) 0.7391(2) 0.069
 H72 1 0.1403(7) 0.8150(2) 0.6968(2) 0.069
 C8 1 0.3086(5) 0.7198(2) 0.75779(14) 0.0411(8)
 H81 1 0.4518(5) 0.7202(2) 0.77644(14) 0.049
 C9 1 0.2808(5) 0.6224(2) 0.71682(13) 0.0326(7)
 H91 1 0.1420(5) 0.6275(2) 0.69545(13) 0.039
 C10 1 0.4458(5) 0.6160(2) 0.65929(13) 0.0369(7)
 C11 1 0.2746(6) 0.5259(2) 0.76022(14) 0.0453(9)
 H111 1 0.2270(6) 0.4698(2) 0.73287(14) 0.054
 H112 1 0.4172(6) 0.5107(2) 0.77489(14) 0.054
 C12 1 0.1323(5) 0.5332(2) 0.82120(14) 0.0439(9)
 H121 1 -0.0144(5) 0.5343(2) 0.80718(14) 0.053
 H122 1 0.1531(5) 0.4741(2) 0.84913(14) 0.053
 C13 1 0.1806(5) 0.6273(2) 0.86063(14) 0.0390(8)
 C14 1 0.1528(5) 0.7198(2) 0.81476(14) 0.0424(8)
 H141 1 0.0124(5) 0.7132(2) 0.79463(14) 0.051
 C15 1 0.1398(7) 0.8092(2) 0.8628(2) 0.0705(13)
 H151 1 0.0713(7) 0.8669(2) 0.8421(2) 0.085
 H152 1 0.2791(7) 0.8292(2) 0.8781(2) 0.085
 C16 1 0.0068(8) 0.7672(2) 0.9201(2) 0.0782(14)
 H161 1 0.0568(8) 0.7931(2) 0.9624(2) 0.094
 H162 1 -0.1403(8) 0.7860(2) 0.9146(2) 0.094
 C17 1 0.0321(6) 0.6534(3) 0.9171(2) 0.0505(9)
 C18 1 0.3991(6) 0.6206(3) 0.8931(2) 0.0664(12)
 H181 1 0.4027(13) 0.5640(11) 0.9231(9) 0.100
 H182 1 0.4271(16) 0.6818(8) 0.9174(9) 0.100
 H183 1 0.5047(7) 0.6118(17) 0.8593(2) 0.100
 C19 1 0.6725(5) 0.6107(3) 0.6877(2) 0.0669(11)
 H191 1 0.6947(14) 0.6661(11) 0.7178(10) 0.100
 H192 1 0.7726(5) 0.6147(19) 0.6519(2) 0.100
 H193 1 0.6910(13) 0.5479(9) 0.7111(11) 0.100