#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/10/2001018.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_2001018
loop_
_publ_author_name
'Kubota, M.'
'Ohba, S.'
'Kosemura, S.'
'Matsunaga, K.'
'Yamamura, S.'
_publ_section_title
;
 Structure of citreohybridone A
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              552
_journal_page_last               554
_journal_paper_doi               10.1107/S0108270191009770
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C30 H38 O9'
_chemical_formula_weight         542.6
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1190(10)
_cell_length_b                   22.204(3)
_cell_length_c                   9.8680(10)
_cell_volume                     2874.5(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             1160
_cod_data_source_file            as0528.cif
_cod_data_source_block           as0528a
_cod_database_code               2001018
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 .0630(5) .3030(3) .6841(7)
C2 .0622(5) .3677(3) .6340(8)
C3 .1695(6) .3946(3) .6385(8)
C4 .2441(5) .3618(3) .5486(8)
C5 .2476(5) .2940(3) .5962(7)
C6 .2905(5) .2494(3) .4936(8)
C7 .3256(5) .1924(3) .5621(7)
C8 .2400(4) .1592(3) .6400(6)
C9 .1670(4) .2059(3) .7052(6)
C10 .1429(4) .2634(3) .6197(7)
C11 .0749(5) .1726(3) .7584(7)
C12 .0815(5) .1179(3) .8133(7)
C13 .1826(5) .0848(3) .8338(7)
C14 .2774(5) .1200(3) .7647(6)
C15 .3160(5) .1551(3) .8853(7)
C16 .2794(5) .1429(3) 1.0016(7)
C17 .2042(6) .0949(3) .9842(7)
C18 .3106(7) .1627(4) 1.1406(8)
C19 .3645(5) .0770(3) .7240(7)
C20 .1739(6) .0176(3) .7995(9)
C21 -.0127(6) .0865(4) .8652(9)
C22 .1862(5) .1159(3) .5373(7)
C23 .1182(5) .2446(3) .4769(7)
C24 .3510(6) .3883(4) .5638(11)
C25 .2139(7) .3701(4) .3991(9)
C26 .1929(8) .4344(4) .8609(11)
C27 .2310(10) .4179(6) .9979(13)
C28 .4790(7) .0038(4) .8084(10)
C29 .4154(9) .2467(5) .9094(10)
C30 .5197(9) .2675(5) .8973(11)
O1 .2069(4) .3903(2) .7775(5)
O2 .1478(9) .4789(3) .8325(9)
O3 .2048(3) .2366(2) .4040(4)
O4 .0345(3) .2344(2) .4281(5)
O5 .3960(4) .0474(2) .8319(5)
O6 .4009(4) .0717(2) .6157(5)
O7 .3997(4) .1911(2) .8624(5)
O8 .3418(6) .2722(3) .9613(8)
O9 .1634(4) .0659(3) 1.0745(5)
H1A .002(4) .287(2) .672(5)
H1B .078(4) .306(2) .783(5)
H2A .004(5) .393(3) .696(7)
H2B .022(4) .365(2) .535(6)
H3 .163(4) .438(2) .609(6)
H5 .298(4) .298(3) .684(6)
H6 .353(4) .266(3) .458(6)
H7A .383(4) .209(3) .617(6)
H7B .351(4) .153(3) .490(6)
H9 .207(4) .221(2) .793(5)
H11 -.010(4) .192(3) .750(6)
H18A .370(4) .174(3) 1.173(6)
H18B .291(5) .129(3) 1.208(7)
H18C .260(5) .201(3) 1.172(6)
H20A .140(5) -.014(3) .860(7)
H20B .137(5) .005(3) .725(7)
H20C .253(6) -.009(3) .818(7)
H21A -.002(5) .078(3) .976(7)
H21B -.078(5) .112(3) .849(7)
H21C -.023(5) .044(3) .806(7)
H22A .240(5) .095(3) .506(7)
H22B .109(5) .093(3) .565(6)
H22C .161(5) .136(3) .450(7)
H24A .384(5) .383(3) .634(7)
H24B .400(6) .357(3) .494(7)
H24C .350(5) .437(3) .525(7)
H25A .282(5) .368(3) .327(7)
H25B .156(5) .356(3) .379(6)
H25C .215(5) .417(3) .403(7)
H27A .269(5) .374(3) 1.013(7)
H27B .239(5) .433(3) 1.043(7)
H27C .173(5) .411(3) 1.018(7)
H28A .504(5) .000(3) .877(6)
H28B .546(5) .017(3) .732(7)
H28C .447(5) -.033(3) .772(7)
H30A .549(5) .233(3) .913(7)
H30B .520(5) .295(3) .947(7)
H30C .549(5) .285(3) .802(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.519(10)
C1 C10 1.509(9)
C2 C3 1.530(10)
C3 C4 1.508(10)
C4 C5 1.578(10)
C5 C6 1.524(10)
C5 C10 1.550(9)
C6 C7 1.507(10)
C6 O3 1.458(8)
C7 C8 1.548(9)
C8 C9 1.551(9)
C8 C14 1.585(9)
C9 C10 1.563(9)
C9 C11 1.511(9)
C10 C23 1.505(10)
C11 C12 1.333(9)
C12 C13 1.530(9)
C13 C14 1.619(9)
C13 C17 1.528(10)
C14 C15 1.510(9)
C15 C16 1.273(10)
C16 C17 1.462(10)
C23 O3 1.356(8)
