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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/12/2101249.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_2101249
loop_
_publ_author_name
'Mori, Y.'
'Niwa, A.'
'Maeda, K.'
_publ_section_title
;
 Structural study of chromotropic [dibenzofuran]diones by X-ray
 structure analysis and MO calculation
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              61
_journal_page_last               65
_journal_paper_doi               10.1107/S0108768194003848
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C28 H18 O4,0.5(C6 H6)'
_chemical_formula_sum            'C31 H21 O4'
_chemical_formula_weight         457.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.220(10)
_cell_angle_beta                 114.420(10)
_cell_angle_gamma                72.350(10)
_cell_formula_units_Z            2
_cell_length_a                   10.421(2)
_cell_length_b                   12.772(2)
_cell_length_c                   10.016(2)
_cell_volume                     1129.4(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.67
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             478
_cod_data_source_file            as0665.cif
_cod_data_source_block           as0665a
_cod_database_code               2101249
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O(1) .5184(3) .8778(2) .0219(3)
C(2) .4579(4) .8353(3) -.1288(4)
C(3) .3332(3) .7797(3) -.1570(4)
C(4) .3241(3) .8147(3) -.0023(4)
C(5) .2302(4) .8048(3) .0564(4)
C(6) .2536(4) .8447(3) .2081(4)
C(7) .3695(4) .8951(3) .3021(5)
C(8) .4629(5) .9076(3) .2456(4)
C(9) .4373(4) .8674(3) .0954(4)
O(10) .4995(3) .8451(2) -.2163(3)
C(11) .3801(4) .6500(3) -.2042(4)
C(12) .3340(5) .5804(3) -.1612(5)
C(13) .3754(6) .4641(4) -.1985(6)
C(14) .4658(7) .4182(5) -.2777(7)
C(15) .5153(6) .4848(5) -.3194(7)
C(16) .4725(5) .6026(4) -.2839(6)
O(1') .2013(3) .9190(2) -.4587(3)
C(2') .2195(4) .8175(4) -.4248(4)
C(3') .1947(4) .8364(3) -.2777(4)
C(4') .1726(4) .9646(3) -.2299(4)
C(5') .1533(4) 1.0417(3) -.1044(4)
C(6') .1330(4) 1.1561(3) -.0971(5)
C(7') .1338(5) 1.1918(4) -.2136(6)
C(8') .1562(4) 1.1171(4) -.3374(6)
C(9') .1754(4) 1.0036(3) -.3412(4)
O(10') .2466(3) .7316(3) -.5094(3)
C(11') .0589(4) .7918(3) -.3151(4)
C(12') -.0505(4) .8562(3) -.2623(4)
C(13') -.1749(4) .8181(4) -.3011(5)
C(14') -.1924(5) .7156(4) -.3958(5)
C(15') -.0865(5) .6508(3) -.4500(5)
C(16') .0393(4) .6868(3) -.4107(4)
C(33A) 1.0861(16) .5093(2) .1566(16)
C(34A) .9811(12) .4460(9) .0816(3)
C(35A) .8877(12) .4461(10) -.0627(13)
C(33B) 1.1398(12) .5116(10) .0237(13)
C(34B) 1.1106(4) .4805(11) .1286(15)
C(35B) .9604(15) .4792(11) .1163(15)
H(5) .152(4) .770(3) -.006(4)
H(6) .186(4) .839(3) .255(4)
H(7) .390(4) .923(3) .419(5)
H(8) .536(5) .945(4) .309(5)
H(12) .271(5) .609(4) -.098(5)
H(13) .321(7) .409(5) -.167(7)
H(14) .499(6) .343(5) -.291(6)
H(15) .583(7) .466(5) -.378(6)
H(16) .520(5) .658(4) -.294(5)
H(5') .146(4) 1.021(3) -.020(4)
H(6') .123(4) 1.231(3) -.006(4)
H(7') .112(5) 1.283(4) -.206(5)
H(8') .155(5) 1.137(4) -.422(5)
H(12') -.041(4) .930(3) -.195(4)
H(13') -.242(5) .857(4) -.255(5)
H(14') -.268(5) .688(3) -.416(4)
H(15') -.101(5) .583(4) -.520(5)
H(16') .111(4) .646(3) -.460(4)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) O(1) C(9) 108.9(3)
O(1) C(2) C(3) 109.6(3)
O(1) C(2) O(10) 121.3(4)
C(3) C(2) O(10) 129.2(4)
C(2) C(3) C(4) 100.4(3)
C(2) C(3) C(11) 108.7(3)
C(2) C(3) C(3') 106.6(3)
C(4) C(3) C(11) 111.5(3)
C(4) C(3) C(3') 112.9(3)
C(11) C(3) C(3') 115.4(3)
C(3) C(4) C(5) 133.9(4)
C(3) C(4) C(9) 108.5(3)
C(5) C(4) C(9) 117.6(4)
C(4) C(5) C(6) 119.8(4)
C(5) C(6) C(7) 120.7(4)
C(6) C(7) C(8) 120.5(4)
C(7) C(8) C(9) 117.6(4)
O(1) C(9) C(4) 112.0(3)
O(1) C(9) C(8) 124.0(4)
C(4) C(9) C(8) 123.9(4)
C(2') O(1') C(9') 107.5(3)
O(1') C(2') C(3') 110.8(4)
O(1') C(2') O(10') 119.6(4)
C(3') C(2') O(10') 129.6(4)
C(2') C(3') C(4') 100.0(3)
C(2') C(3') C(11') 108.1(3)
C(3) C(3') C(2') 111.3(3)
C(4') C(3') C(11') 113.1(3)
C(3) C(3') C(4') 110.6(3)
C(3) C(3') C(11') 112.9(3)
C(3') C(4') C(5') 133.7(4)
C(3') C(4') C(9') 107.9(3)
C(5') C(4') C(9') 118.4(4)
C(4') C(5') C(6') 119.1(4)
C(5') C(6') C(7') 120.5(5)
C(6') C(7') C(8') 121.5(5)
C(7') C(8') C(9') 116.4(5)
O(1') C(9') C(4') 113.5(4)
O(1') C(9') C(8') 122.4(4)
C(4') C(9') C(8') 124.0(4)
C(3) C(11) C(12) 119.7(4)
C(3) C(11) C(16) 121.5(4)
C(12) C(11) C(16) 118.7(4)
C(11) C(12) C(13) 121.7(5)
C(12) C(13) C(14) 119.1(6)
C(13) C(14) C(15) 120.6(7)
C(14) C(15) C(16) 120.7(6)
C(11) C(16) C(15) 119.1(5)
C(3') C(11') C(12') 121.6(3)
C(3') C(11') C(16') 120.7(3)
C(12') C(11') C(16') 117.7(4)
C(11') C(12') C(13') 121.5(4)
C(12') C(13') C(14') 119.8(5)
C(13') C(14') C(15') 119.8(5)
C(14') C(15') C(16') 121.2(5)
C(11') C(16') C(15') 120.0(4)
C(4) C(5) H(5) 120(3)
C(6) C(5) H(5) 120(3)
C(5) C(6) H(6) 122(2)
C(7) C(6) H(6) 118(2)
C(6) C(7) H(7) 121(3)
C(8) C(7) H(7) 119(3)
C(7) C(8) H(8) 119(3)
C(9) C(8) H(8) 123(3)
C(11) C(12) H(12) 123(3)
C(13) C(12) H(12) 115(3)
C(12) C(13) H(13) 117(3)
C(14) C(13) H(13) 123(3)
C(13) C(14) H(14) 117(4)
C(15) C(14) H(14) 122(4)
C(14) C(15) H(15) 132(4)
C(16) C(15) H(15) 107(4)
C(11) C(16) H(16) 115(3)
C(15) C(16) H(16) 124(3)
C(34A) C(33A) C(35A') 113.3(4)
C(33A) C(34A) C(35A) 124.4(13)
C(34A) C(35A) C(33A) 120.7(13)
C(4') C(5') H(5') 124(2)
C(6') C(5') H(5') 117(2)
C(5') C(6') H(6') 132(2)
C(7') C(6') H(6') 108(2)
C(6') C(7') H(7') 118(3)
C(8') C(7') H(7') 120(3)
C(7') C(8') H(8') 125(3)
C(9') C(8') H(8') 118(3)
C(11') C(12') H(12') 120(3)
C(13') C(12') H(12') 118(3)
C(12') C(13') H(13') 121(3)
C(14') C(13') H(13') 119(3)
C(13') C(14') H(14') 121(3)
C(15') C(14') H(14') 119(3)
C(14') C(15') H(15') 120(3)
C(16') C(15') H(15') 119(3)
C(11') C(16') H(16') 118(3)
C(15') C(16') H(16') 122(3)
C(34B) C(33B) C(35B') 122.3(13)
C(33B) C(34B C(35B) 124.2(13)
C(34B) C(35B) C(33B') 112.2(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(2) 1.369(5)
O(1) C(9) 1.385(5)
C(2) C(3) 1.549(6)
C(2) O(10) 1.178(6)
C(3) C(4) 1.506(5)
C(3) C(11) 1.553(6)
C(3) C(3') 1.596(5)
C(4) C(5) 1.385(6)
C(4) C(9) 1.382(6)
C(5) C(6) 1.381(6)
C(6) C(7) 1.381(6)
C(7) C(8) 1.379(7)
C(8) C(9) 1.364(6)
O(1') C(2') 1.380(6)
O(1') C(9') 1.381(5)
C(2') C(3') 1.533(6)
C(2') O(10') 1.193(6)
C(3') C(4') 1.526(5)
C(3') C(11') 1.544(5)
C(4') C(5') 1.377(6)
C(4') C(9') 1.371(6)
C(5') C(6') 1.394(7)
C(6') C(7') 1.385(8)
C(7') C(8') 1.364(8)
C(8') C(9') 1.393(7)
C(11) C(12) 1.371(7)
C(11) C(16) 1.381(7)
C(12) C(13) 1.388(8)
C(13) C(14) 1.360(9)
C(14) C(15) 1.354(10)
C(15) C(16) 1.405(9)
C(11') C(12') 1.382(6)
C(11') C(16') 1.397(6)
C(12') C(13') 1.384(6)
C(13') C(14') 1.365(7)
C(14') C(15') 1.362(7)
C(15') C(16') 1.382(7)
C(5) H(5) .94(4)
C(6) H(6) 1.02(4)
C(7) H(7) 1.06(5)
C(8) H(8) .91(5)
C(12) H(12) 1.01(5)
C(13) H(13) 1.20(7)
C(14) H(14) .90(7)
C(15) H(15) 1.03(7)
C(16) H(16) 1.03(6)
C(33A) C(34A) 1.37(2)
C(34A) C(35A) 1.369(18)
C(33A) C(35A') 1.39(2)
C(5') H(5') 1.00(4)
C(6') H(6') 1.11(4)
C(7') H(7') 1.11(6)
C(8') H(8') .96(5)
C(12') H(12') .98(4)
C(13') H(13') .93(5)
C(14') H(14') .88(5)
C(15') H(15') .93(5)
C(16') H(16') .99(4)
C(33B) C(34B) 1.397(19)
C(34B) C(35B) 1.52(2)
C(34B) C(35B) 1.38(2)
