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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/05/2000548.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_2000548
loop_
_publ_author_name
'Wang, J.-L.'
'Zhang, L.-J.'
'Miao, F.-M.'
'Sun, H.-D.'
'Gong, Y.-H.'
_publ_section_title
;
 Structure of xindongnin B
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1853
_journal_page_last               1855
_journal_paper_doi               10.1107/S0108270191013410
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C22 H32 O6'
_chemical_formula_weight         392.50
_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                   6.739(5)
_cell_length_b                   16.963(6)
_cell_length_c                   17.094(6)
_cell_volume                     1954.1(17)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5410
_exptl_absorpt_coefficient_mu    0.7431
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_F_000             848
_cod_data_source_file            ab0231.cif
_cod_data_source_block           ab0231a
_cod_original_cell_volume        1954.0(3)
_cod_database_code               2000548
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .5830(10) .8500(3) .2796(4)
O(2) .0990(10) .9723(3) .4959(3)
O(3) .5700(10) 1.0615(3) .4573(3)
O(4) .2740(10) 1.1885(3) .2366(3)
O(5) .5190(10) 1.2117(3) .4117(4)
O(6) .1880(10) .8955(4) .5962(3)
C(1) .2630(10) .9595(4) .2411(4)
C(2) .252(2) .8693(5) .2335(5)
C(3) .381(2) .8292(4) .2941(5)
C(4) .322(2) .8514(4) .3770(5)
C(5) .3180(10) .9437(4) .3832(4)
C(6) .3000(10) .9760(5) .4654(4)
C(7) .3620(10) 1.0621(5) .4695(5)
C(8) .2520(10) 1.1141(4) .4108(4)
C(9) .2500(10) 1.0775(4) .3274(4)
C(10) .1920(10) .9885(4) .3213(4)
C(11) .1370(10) 1.1309(4) .2692(5)
C(12) -.039(2) 1.1771(4) .3034(5)
C(13) .0010(10) 1.2078(4) .3848(5)
C(14) .043(2) 1.1377(4) .4383(4)
C(15) .3440(10) 1.1968(4) .4043(4)
C(16) .185(2) 1.2549(4) .3903(5)
C(17) .217(2) 1.3315(5) .3877(5)
C(18) .126(2) .8100(5) .3978(5)
C(19) .477(2) .8186(5) .4326(5)
C(20) -.035(2) .9762(4) .3269(5)
C(21) .062(2) .9321(5) .5612(5)
C(22) -.148(2) .9375(6) .5848(5)
H(1) .620(10) .812(4) .266(4)
H(3) .610(10) 1.077(4) .407(4)
H(4) .300(10) 1.171(4) .194(4)
H(11) .180(10) .982(5) .196(5)
H(12) .420(10) .975(3) .233(3)
H(21) .310(10) .856(3) .183(4)
H(22) .100(10) .854(4) .238(4)
H(31) .360(10) .770(4) .289(4)
H(51) .460(10) .960(4) .366(4)
H(61) .380(10) .948(4) .505(4)
H(71) .350(10) 1.084(4) .519(5)
H(91) .380(10) 1.081(3) .312(3)
H(111) .090(10) 1.106(4) .220(4)
H(121) -.140(10) 1.148(5) .298(5)
H(122) -.070(10) 1.222(5) .256(5)
H(131) -.117(9) 1.233(3) .401(3)
H(141) -.070(10) 1.099(4) .432(4)
H(142) .057(9) 1.154(4) .495(4)
H(171) .360(10) 1.346(4) .384(4)
H(172) .080(10) 1.369(4) .384(4)
H(181) .100(10) .828(4) .447(4)
H(182) .170(10) .750(4) .398(4)
H(183) .030(10) .816(4) .363(4)
H(191) .430(10) .822(4) .485(4)
H(192) .530(10) .763(4) .421(4)
H(193) .600(10) .842(4) .425(4)
H(201) -.080(10) .983(4) .386(4)
H(202) -.060(10) .928(4) .305(4)
H(203) -.110(10) 1.008(5) .287(5)
H(221) -.220(10) .970(5) .547(5)
H(222) -.160(10) .942(4) .633(4)
H(223) -.200(10) .883(4) .574(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(3) 1.431(4)
O(2) C(6) 1.453(5)
O(2) C(21) 1.331(4)
O(3) C(7) 1.418(6)
O(4) C(11) 1.454(6)
O(5) C(15) 1.216(6)
O(6) C(21) 1.210(6)
C(1) C(2) 1.537(7)
C(1) C(10) 1.534(6)
C(2) C(3) 1.512(5)
C(3) C(4) 1.519(5)
C(4) C(5) 1.570(6)
C(4) C(18) 1.542(8)
C(4) C(19) 1.518(8)
C(5) C(6) 1.513(6)
C(5) C(10) 1.554(7)
C(6) C(7) 1.520(6)
C(7) C(8) 1.529(6)
C(8) C(9) 1.555(7)
C(8) C(14) 1.538(8)
C(8) C(15) 1.538(9)
C(9) C(10) 1.564(7)
C(9) C(11) 1.545(6)
C(10) C(20) 1.541(7)
C(11) C(12) 1.536(6)
C(12) C(13) 1.508(7)
C(13) C(14) 1.526(8)
C(13) C(16) 1.481(8)
C(15) C(16) 1.472(8)
C(16) C(17) 1.318(8)
C(21) C(22) 1.479(7)
O(1) H(1) 0.750(10)
O(3) H(3) 0.950(10)
O(4) H(4) 0.800(10)
C(1) H(11) 1.03(2)
C(1) H(12) 1.09(3)
C(2) H(21) 0.97(2)
C(2) H(22) 1.08(3)
C(3) H(31) 1.01(3)
C(5) H(51) 1.03(2)
C(6) H(61) 1.00(2)
C(7) H(71) 0.940(10)
C(9) H(91) 0.88(2)
C(11) H(111) 0.99(3)
C(12) H(121) 0.84(3)
C(12) H(122) 1.13(4)
C(13) H(131) 0.95(2)
C(14) H(141) 0.99(2)
C(14) H(142) 1.01(3)
C(17) H(171) 0.97(3)
C(17) H(172) 1.13(4)
C(18) H(181) 0.91(3)
C(18) H(182) 1.05(5)
C(18) H(183) 0.89(3)
C(19) H(191) 0.95(4)
C(19) H(192) 1.03(5)
C(19) H(193) 0.91(4)
C(20) H(201) 1.05(4)
C(20) H(202) 0.91(3)
C(20) H(203) 1.01(4)
C(22) H(221) 0.97(5)
C(22) H(222) 0.84(5)
C(22) H(223) 1.00(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053388