#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100872.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_2100872
loop_
_publ_author_name
'K\'alm\'an, A.'
'Argay, G.'
'Zivanov-Staki\'c, D.'
'Vladimirov, S.'
'Rib\'ar, B.'
_publ_section_title
;
 Novel observations on the `main-part' isostructuralism exhibited by
 various steroid molecules: structures of 5-androstene-3\b,17\b-diol
 monohydrate and a 1:2 adduct of digitoxigenin and digirezigenin
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              812
_journal_page_last               819
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C19 H30 O2,H2 O1'
_chemical_formula_sum            'C19 H32 O3'
_chemical_formula_weight         290.45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_formula_units_Z            4
_cell_length_a                   6.2500(10)
_cell_length_b                   12.1430(10)
_cell_length_c                   23.440(2)
_cell_volume                     1779.0(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.496
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_F_000             640
_[local]_cod_data_source_file    ge0311.cif
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(w) .5496(5) .1632(2) .51770(10)
O(3) .9609(5) .1637(2) .56060(10)
O(17) 1.2578(5) -.0096(2) 1.02410(10)
C(1) .8836(7) .0644(4) .7114(2)
C(2) .8703(8) .0620(4) .6465(2)
C(3) .9697(8) .1655(3) .62150(10)
C(4) 1.1990(8) .1794(3) .6424(2)
C(5) 1.2185(7) .1740(3) .70630(10)
C(6) 1.3241(8) .2499(3) .7354(2)
C(7) 1.3613(9) .2487(3) .7985(2)
C(8) 1.3147(7) .1374(3) .82520(10)
C(9) 1.1033(7) .0903(3) .80020(10)
C(10) 1.1140(7) .0748(3) .73500(10)
C(11) 1.0259(9) -.0122(4) .8321(2)
C(12) 1.0262(7) -.0016(4) .8968(2)
C(13) 1.2443(6) .0357(3) .91930(10)
C(14) 1.2961(7) .1454(3) .88980(10)
C(15) 1.4847(9) .1913(3) .9245(2)
C(16) 1.4460(10) .1486(4) .9857(2)
C(17) 1.2490(8) .0734(3) .98120(10)
C(18) 1.4138(8) -.0533(3) .9097(2)
C(19) 1.2423(8) -.0296(3) .7194(2)
H(1a) .823 -.002 .726
H(1b) .803 .125 .725
H(2a) .725 .058 .635
H(2b) .945 -.001 .633
H(3) .889 .227 .634
H(4a) 1.251 .249 .630
H(4b) 1.284 .123 .626
H(6) 1.381 .310 .714
H(7a) 1.271 .302 .816
H(8) 1.431 .090 .817
H(9) .996 .145 .806
H(11a) 1.116 -.072 .822
H(11b) .884 -.028 .820
H(12a) .992 -.071 .913
H(12b) .921 .051 .908
H(14) 1.183 .198 .891
H(15a) 1.485 .270 .924
H(15b) 1.617 .165 .910
H(16a) 1.418 .208 1.011
H(16b) 1.566 .108 .999
H(17) 1.116 .108 .989
H(18a) 1.373 -.119 .929
H(18b) 1.427 -.068 .870
H(18c) 1.547 -.029 .924
H(19a) 1.179 -.092 .737
H(19b) 1.242 -.039 .679
H(19c) 1.386 -.022 .732
H(W1) .541 .221 .484
H(W2) .707 .141 .529
H(O3) 1.041 .084 .543
H(O17) 1.125 -.055 1.016
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(3) C(3) 1.429(5)
O(17) C(17) 1.425(6)
C(1) C(2) 1.524(7)
C(1) C(10) 1.548(7)
C(2) C(3) 1.520(7)
C(3) C(4) 1.524(7)
C(4) C(5) 1.505(7)
C(5) C(6) 1.322(7)
C(5) C(10) 1.526(6)
C(6) C(7) 1.498(7)
C(7) C(8) 1.519(6)
C(8) C(9) 1.555(6)
C(8) C(14) 1.521(6)
C(9) C(10) 1.539(6)
C(9) C(11) 1.531(7)
C(10) C(19) 1.544(6)
C(11) C(12) 1.522(7)
C(12) C(13) 1.530(7)
C(13) C(14) 1.535(6)
C(13) C(17) 1.523(6)
C(13) C(18) 1.530(7)
C(14) C(15) 1.537(7)
C(15) C(16) 1.546(7)
C(16) C(17) 1.534(8)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) C(1) C(10) 114.2(7)
C(1) C(2) C(3) 110.3(7)
O(3) C(3) C(2) 110.9(7)
O(3) C(3) C(4) 111.0(7)
C(2) C(3) C(4) 110.6(7)
C(3) C(4) C(5) 113.1(7)
C(4) C(5) C(6) 121.5(7)
C(4) C(5) C(10) 116.0(7)
C(6) C(5) C(10) 122.5(7)
C(5) C(6) C(7) 125.4(8)
C(6) C(7) C(8) 112.7(7)
C(7) C(8) C(9) 109.5(6)
C(7) C(8) C(14) 111.6(6)
C(9) C(8) C(14) 109.6(6)
C(8) C(9) C(10) 112.5(6)
C(8) C(9) C(11) 112.5(6)
C(10) C(9) C(11) 113.6(7)
C(1) C(10) C(5) 107.8(6)
C(1) C(10) C(9) 108.9(6)
C(1) C(10) C(19) 109.3(6)
C(5) C(10) C(9) 111.1(6)
C(5) C(10) C(19) 108.7(6)
C(9) C(10) C(19) 111.0(6)
C(9) C(11) C(12) 114.8(7)
C(11) C(12) C(13) 111.7(7)
C(12) C(13) C(14) 106.8(6)
C(12) C(13) C(17) 115.8(6)
C(12) C(13) C(18) 110.9(6)
C(14) C(13) C(17) 99.5(6)
C(14) C(13) C(18) 113.6(6)
C(17) C(13) C(18) 109.9(6)
C(8) C(14) C(13) 114.1(6)
C(8) C(14) C(15) 119.4(7)
C(13) C(14) C(15) 103.8(6)
C(14) C(15) C(16) 104.4(7)
C(15) C(16) C(17) 105.2(7)
O(17) C(17) C(13) 117.4(7)
O(17) C(17) C(16) 110.0(7)
C(13) C(17) C(16) 105.1(7)
_cod_database_code 2100872