#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000144.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_2000144
loop_
_publ_author_name
'Czerwinski, E. W.'
_publ_section_title
;Structure of cortivazol,
 11β,17α,21-trihydroxy-6,16α-dimethyl-2'-phenyl-2'H-pregna-2,4,6-trieno[3,2-c]pyrazol-20-one
 21-acetate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2598
_journal_page_last               2603
_journal_paper_doi               10.1107/S0108270191006200
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C32 H38 N2 O5'
_chemical_formula_weight         530.7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.95(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.638(6)
_cell_length_b                   6.234(2)
_cell_length_c                   15.262(3)
_cell_volume                     2908.1(12)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.62
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             1136
_cod_data_source_file            cr0326.cif
_cod_data_source_block           cr0326a
_cod_original_cell_volume        2907.9
_cod_database_code               2000144
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 .20944(8) .3842(5) .2242(2)
C2 .16972(8) .3981(6) .2770(2)
C3 .17012(8) .5370(5) .3467(2)
C4 .20648(9) .6743(6) .3710(2)
C5 .23821(8) .7020(5) .3144(2)
C6 .27475(9) .8496(6) .3340(2)
C7 .30572(9) .8807(5) .2773(2)
C8 .30827(8) .7648(5) .1924(2)
C9 .28038(7) .5606(4) .1924(2)
C10 .23370(7) .600 .2229(2)
C11 .28336(7) .4266(5) .1084(2)
O11 .25793(5) .5281(4) .03600(10)
C12 .33069(7) .3869(5) .0857(2)
C13 .35865(7) .5909(5) .0865(2)
C14 .35522(8) .6982(5) .1767(2)
C15 .39167(8) .8656(6) .1815(2)
C16 .42811(8) .7716(5) .1296(2)
C17 .40967(7) .5587(5) .0896(2)
O17 .41932(5) .3750(3) .14300(10)
C18 .34466(9) .7416(6) .0096(2)
C19 .20632(8) .7596(5) .1649(2)
C20 .42459(8) .5121(5) -.0031(2)
O20 .43663(7) .6533(4) -.05090(10)
C21 .42256(8) .2828(6) -.0349(2)
O22 .42085(5) .2766(5) -.12850(10)
C23 .45896(8) .2757(6) -.1646(2)
O23 .49340(6) .2647(4) -.12240(10)
C24 .45390(10) .2900(10) -.2619(2)
C25 .47141(9) .7466(6) .1839(2)
C26 .27630(10) .9769(8) .4181(2)
C27 .13000(10) .2901(8) .2763(2)
N28 .10636(8) .3554(6) .3420(2)
N29 .13125(8) .5071(5) .3845(2)
C30 .11446(9) .6123(7) .4589(2)
C31 .12670(10) .8166(8) .4813(2)
C32 .11230(10) .9090(10) .5584(3)
C33 .0857(2) .7930(10) .6086(3)
C34 .07180(10) .5990(10) .5832(3)
C35 .08670(10) .4950(9) .5090(2)
H1A .2030(10) .316(7) .163(2)
H1B .2260(8) .278(6) .253(2)
H4 .2088(9) .760(7) .424(2)
H7 .3278(9) .995(6) .290(2)
H8 .2988(9) .861(7) .141(2)
H9 .2946(7) .465(5) .237(2)
H11 .2718(8) .282(6) .118(2)
H11O .246(2) .880(10) -.001(4)
H12A .3290(9) .315(6) .025(2)
H12B .3442(8) .271(5) .127(2)
H14 .3622(8) .588(6) .214(2)
H15A .3800(10) 1.005(6) .162(2)
H15B .4020(10) .878(9) .243(2)
H16 .4321(8) .861(6) .077(2)
H17O .4460(8) .365(6) .143(2)
H18A .3148(8) .813(6) .016(2)
H18B .3420(10) .630(10) -.049(2)
H18C .3582(9) .841(6) -.001(2)
H19A .1777(9) .778(7) .192(2)
H19B .2020(10) .711(7) .099(2)
H19C .2192(8) .882(6) .165(2)
H21A .3900(10) .222(8) -.019(2)
H21B .4493(8) .208(5) -.0090(10)
H24A .4300(10) .230(8) -.277(2)
H24B .4480(10) .410(9) -.287(2)
H24C .4800(10) .291(9) -.284(2)
H25A .4670(10) .620(10) .235(2)
H25B .4859(9) .889(7) .204(2)
H25C .4960(10) .671(7) .147(2)
H26A .2460(10) 1.053(9) .420(2)
H26B .2750(10) .850(10) .471(3)
H26C .3000(10) 1.050(10) .427(3)
H27 .1220(10) .174(7) .242(2)
H31 .1460(10) .899(7) .447(2)
H32 .1200(10) 1.070(10) .580(3)
H33 .0810(10) .900(10) .667(2)
H34 .0500(10) .520(10) .618(3)
H35 .0790(10) .340(10) .487(2)
