#------------------------------------------------------------------------------
#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/08/2100871.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_2100871
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         '.36(C23 H34 O4),.64(C23 H32 O4)'
_chemical_formula_sum            'C23 H33 O4'
_chemical_formula_weight         746.47
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 21'
_symmetry_space_group_name_H-M   'P 1 1 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.35(5)
_cell_formula_units_Z            2
_cell_length_a                   7.290(3)
_cell_length_b                   14.817(7)
_cell_length_c                   18.520(4)
_cell_volume                     2000.4(13)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.626
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_F_000             812
_[local]_cod_data_source_file    ge0311.cif
_[local]_cod_data_source_block   ge0311a
_cod_original_cell_volume        2001.(2)
_cod_database_code               2100871
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C(1) .7302(11) .8933(5) .1257
C(2) .5431(14) .9336(5) .1133(4)
C(3) .4490(12) .9591(5) .1835(5)
C(4) .4459(12) .8802(5) .2331(5)
C(5) .6305(11) .8326(5) .2449(4)
C(6) .6102(14) .7526(6) .2964(5)
C(7) .5119(13) .6734(5) .2560(4)
C(8) .6050(10) .6475(5) .1856(4)
C(9) .6281(9) .7290(5) .1350(4)
C(10) .7266(10) .8084(5) .1741(4)
C(11) .7136(11) .7010(5) .0631(4)
C(12) .6027(10) .6255(5) .0270(4)
C(13) .5865(9) .5407(4) .0749(4)
C(14) .5123(9) .5699(4) .1468(4)
C(15) .3101(10) .5570(6) .1457(5)
C(16) .2529(10) .5104(5) .0782(5)
C(17) .4326(9) .4801(5) .0401(4)
C(18) .7732(11) .4922(6) .0799(5)
C(19) .9321(12) .7846(6) .1882(5)
C(20) .4646(10) .3811(5) .0442(5)
C(21) .5168(15) .3308(6) -.0205(6)
C(22) .4467(12) .3210(5) .0979(5)
C(23) .4863(14) .2322(6) .0719(5)
O(3) .5433(9) 1.0316(3) .2202(3)
O(145) .4598(8) .4933(3) .1916(3)
O(21) .5338(11) .2363(4) .0024(5)
O(23) .4973(11) .1605(4) .1002(4)
C(1') .7765(11) .4007(5) .3722(5)
C(2') .9710(11) .4398(5) .3887(5)
C(3') 1.0608(11) .4636(5) .3180(5)
C(4') 1.0657(12) .3848(5) .2673(5)
C(5') .8785(11) .3399(5) .2556(5)
C(6') .8974(13) .2598(6) .2039(4)
C(7') .9900(12) .1800(5) .2403(4)
C(8') .8944(9) .1541(5) .3105(4)
C(9') .8741(9) .2350(5) .3615(4)
C(10') .7812(9) .3174(5) .3243(4)
C(11') .7889(10) .2080(5) .4335(4)
C(12') .8927(10) .1316(5) .4684(4)
C(13') .9103(8) .0462(5) .4208(4)
C(14') .9833(9) .0751(4) .3486(4)
C(15') 1.1909(12) .0688(7) .3565(6)
C(16') 1.2435(10) .0117(5) .4170(4)
C(17') 1.0615(9) -.0158(5) .4558(5)
C(18') .7197(9) -.0001(5) .4148(4)
C(19') .5743(11) .2956(6) .3080(5)
C(20') 1.0297(9) -.1175(5) .4536(4)
C(21') .9793(16) -.1633(6) .5217(6)
C(22') 1.0437(13) -.1755(5) .4000(5)
C(23') 1.0042(13) -.2656(5) .4295(6)
O(3') .9725(8) .5378(3) .2828(3)
O(14') 1.0139(12) -.0029(4) .3028(3)
O(21') .9707(10) -.2571(4) .5023(5)
O(23') 1.0064(12) -.3379(4) .4020(5)
H(1a) .806 .938 .148
H(1b) .781 .877 .080
H(2a) .469 .891 .089
H(2b) .556 .986 .084
H(3) .328 .978 .171
H(4a) .362 .837 .214
H(4b) .403 .900 .279
H(5) .710 .875 .268
H(6a) .539 .770 .337
H(6b) .728 .734 .312
H(7a) .390 .691 .246
H(7b) .510 .622 .287
H(8) .723 .627 .199
H(9) .511 .752 .123
H(11a) .835 .680 .071
H(11b) .717 .752 .032
H(12a) .661 .609 -.017
H(12b) .483 .647 .017
H(16a) .187 .551 .048
H(16b) .178 .459 .089
H(17) .429 .489 -.011
H(18a) .812 .476 .033
H(18b) .861 .532 .101
H(18c) .761 .440 .109
H(19a) .990 .770 .144
H(19b) .993 .835 .209
H(19c) .939 .735 .220
H(21a) .631 .353 -.039
H(21b) .425 .336 -.057
H(22) .413 .335 .146
H(1a') .719 .385 .417
H(1b') .707 .446 .349
H(2a') 1.042 .396 .413
H(2b') .961 .492 .418
H(3') 1.183 .481 .330
H(4a') 1.147 .341 .286
H(4b') 1.110 .405 .222
H(5') .800 .383 .233
H(6a') .969 .278 .164
H(6b') .779 .242 .188
H(7a') .987 .130 .208
H(7b') 1.114 .196 .250
H(8') .775 .135 .297
H(9') .994 .256 .373
H(11a') .666 .189 .426
H(11b') .791 .259 .465
H(12a') .831 .115 .512
H(12b') 1.013 .153 .480
H(15a') 1.239 .128 .364
H(15b') 1.241 .044 .313
H(16a') 1.321 .044 .449
H(16b') 1.305 -.040 .400
H(17') 1.061 -.005 .506
H(18a') .679 -.017 .462
H(18b') .635 .041 .394
H(18c') .729 -.052 .385
H(19a') .513 .281 .352
H(19b') .518 .347 .286
H(19c') .566 .246 .276
H(21a') .864 -.143 .539
H(21b') 1.070 -.153 .558
H(22') 1.074 -.162 .351
H(15) .207 .584 .185
H(O3) .504 1.077 .175
H(O3') .924 .596 .316
H(O14') 1.000 .021 .252
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) C(2) 1.510(12)
C(1) C(10) 1.545(11)
C(2) C(3) 1.519(13)
C(3) C(4) 1.487(13)
C(3) O(3) 1.442(11)
C(4) C(5) 1.538(12)
C(5) C(6) 1.529(13)
C(5) C(10) 1.531(12)
C(6) C(7) 1.561(13)
C(7) C(8) 1.521(12)
C(8) C(9) 1.537(11)
C(8) C(14) 1.511(11)
C(9) C(10) 1.553(11)
C(9) C(11) 1.530(12)
C(10) C(19) 1.563(11)
C(11) C(12) 1.530(11)
C(12) C(13) 1.542(11)
C(13) C(14) 1.501(11)
C(13) C(17) 1.571(10)
C(13) C(18) 1.546(11)
C(14) C(15) 1.486(10)
C(14) O(145) 1.454(10)
C(15) C(16) 1.486(13)
C(15) O(145) 1.678(11)
C(17) C(20) 1.489(11)
C(20) C(21) 1.462(14)
C(20) C(22) 1.341(13)
C(21) O(21) 1.469(12)
C(22) C(23) 1.433(13)
C(23) O(21) 1.333(15)
C(23) O(23) 1.189(12)
C(1') C(2') 1.559(12)
C(1') C(10') 1.521(12)
C(2') C(3') 1.505(14)
C(3') C(4') 1.499(13)
C(3') O(3') 1.435(11)
C(4') C(5') 1.530(12)
C(5') C(6') 1.531(13)
C(5') C(10') 1.493(12)
C(6') C(7') 1.523(13)
C(7') C(8') 1.523(12)
C(8') C(9') 1.533(11)
C(8') C(14') 1.516(11)
C(9') C(10') 1.560(11)
C(9') C(11') 1.523(12)
C(10') C(19') 1.569(11)
C(11') C(12') 1.511(11)
C(12') C(13') 1.549(11)
C(13') C(14') 1.501(12)
C(13') C(17') 1.578(11)
C(13') C(18') 1.549(10)
C(14') C(15') 1.524(11)
C(14') O(14') 1.450(10)
C(15') C(16') 1.458(14)
C(16') C(17') 1.561(11)
C(17') C(20') 1.524(11)
C(20') C(21') 1.477(15)
C(20') C(22') 1.318(12)
C(21') O(21') 1.437(13)
C(22') C(23') 1.469(13)
C(23') O(21') 1.375(16)
C(23') O(23') 1.186(12)
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) 113.5(11)
C(1) C(2) C(3) 112.3(12)
C(2) C(3) C(4) 109.7(13)
C(2) C(3) O(3) 112.0(13)
C(4) C(3) O(3) 107.5(13)
C(3) C(4) C(5) 116.0(13)
C(4) C(5) C(6) 111.3(13)
C(4) C(5) C(10) 112.9(12)
C(6) C(5) C(10) 113.2(12)
C(5) C(6) C(7) 109.1(13)
C(6) C(7) C(8) 113.4(13)
C(7) C(8) C(9) 111.8(12)
C(7) C(8) C(14) 113.7(12)
C(9) C(8) C(14) 110.8(11)
C(8) C(9) C(10) 111.1(11)
C(8) C(9) C(11) 111.2(11)
C(10) C(9) C(11) 115.1(11)
C(1) C(10) C(5) 108.1(11)
C(1) C(10) C(9) 110.6(11)
C(1) C(10) C(19) 105.6(11)
C(5) C(10) C(9) 111.5(11)
C(5) C(10) C(19) 110.5(12)
C(9) C(10) C(19) 110.3(11)
C(9) C(11) C(12) 111.4(11)
C(11) C(12) C(13) 112.5(11)
C(12) C(13) C(14) 107.6(10)
C(12) C(13) C(17) 106.3(10)
C(12) C(13) C(18) 110.4(11)
C(14) C(13) C(17) 105.8(10)
C(14) C(13) C(18) 113.6(11)
C(17) C(13) C(18) 112.7(11)
C(8) C(14) C(13) 118.7(11)
C(8) C(14) C(15) 122.9(12)
C(8) C(14) O(145) 115.9(11)
C(13) C(14) C(15) 108.0(11)
C(13) C(14) O(145) 112.0(10)
C(15) C(14) O(145) 69.6(9)
C(14) C(15) C(16) 110.3(12)
C(14) C(15) O(145) 54.3(8)
C(16) C(15) O(145) 110.2(12)
C(15) C(16) C(17) 106.3(12)
C(13) C(17) C(16) 104.3(10)
C(13) C(17) C(20) 115.3(11)
C(16) C(17) C(20) 113.5(11)
C(17) C(20) C(21) 120.2(13)
C(17) C(20) C(22) 132.5(14)
C(21) C(20) C(22) 107.2(14)
C(20) C(21) O(21) 105.8(14)
C(20) C(22) C(23) 109.8(14)
C(22) C(23) O(21) 109.7(15)
C(22) C(23) O(23) 133.4(17)
O(21) C(23) O(23) 116.7(16)
C(14) O(145) C(15) 56.1(8)
C(21) O(21) C(23) 107.4(14)
C(2') C(1') C(10') 113.1(12)
C(1') C(2') C(3') 108.1(12)
C(2') C(3') C(4') 112.0(13)
C(2') C(3') O(3') 112.2(12)
C(4') C(3') O(3') 109.0(12)
C(3') C(4') C(5') 113.7(13)
C(4') C(5') C(6') 110.0(12)
C(4') C(5') C(10') 113.4(12)
C(6') C(5') C(10') 113.8(12)
C(5') C(6') C(7') 111.6(13)
C(6') C(7') C(8') 111.6(12)
C(7') C(8') C(9') 112.0(11)
C(7') C(8') C(14') 113.2(12)
C(9') C(8') C(14') 111.2(11)
C(8') C(9') C(10') 112.6(11)
C(8') C(9') C(11') 112.0(11)
C(10') C(9') C(11') 114.4(11)
C(1') C(10') C(5') 109.2(12)
C(1') C(10') C(9') 112.9(11)
C(1') C(10') C(19') 104.6(11)
C(5') C(10') C(9') 110.1(11)
C(5') C(10') C(19') 109.7(12)
C(9') C(10') C(19') 110.2(11)
C(9') C(11') C(12') 111.5(11)
C(11') C(12') C(13') 114.3(11)
C(12') C(13') C(14') 107.8(11)
C(12') C(13') C(17') 107.6(11)
C(12') C(13') C(18') 108.9(11)
C(14') C(13') C(17') 106.5(11)
C(14') C(13') C(18') 112.3(11)
C(17') C(13') C(18') 113.5(11)
C(8') C(14') C(13') 118.8(11)
C(8') C(14') C(15') 121.4(12)
C(8') C(14') O(14') 114.3(11)
C(13') C(14') C(15') 104.3(11)
C(13') C(14') O(14') 110.4(11)
C(15') C(14') O(14') 81.4(11)
C(14') C(15') C(16') 112.0(14)
C(15') C(16') C(17') 106.2(12)
C(13') C(17') C(16') 104.8(11)
C(13') C(17') C(20') 117.5(11)
C(16') C(17') C(20') 111.7(11)
C(17') C(20') C(21') 117.9(13)
C(17') C(20') C(22') 130.8(13)
C(21') C(20') C(22') 111.3(14)
C(20') C(21') O(21') 103.9(15)
C(20') C(22') C(23') 107.3(14)
C(22') C(23') O(21') 108.4(15)
C(22') C(23') O(23') 131.0(17)
O(21') C(23') O(23') 120.5(17)
C(21') O(21') C(23') 109.1(14)