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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/2/00/07/2000701.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_2000701
loop_
_publ_author_name
'Vojtěchovský, J.'
'Hašek, J.'
_publ_section_title
;
 Structure of 1-oxo-2,4,4,6-tetraphenyl-4H-thiopyran benzene
 solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1497
_journal_page_last               1499
_journal_paper_doi               10.1107/S0108270192002117
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C29 H22 O1 S1,0.25(C6 H6)'
_chemical_formula_sum            'C30.5 H23.5 O S'
_chemical_formula_weight         439.57
_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                96.08(2)
_cell_angle_beta                 69.42(2)
_cell_angle_gamma                67.69(2)
_cell_formula_units_Z            2
_cell_length_a                   10.622(3)
_cell_length_b                   11.448(2)
_cell_length_c                   12.343(3)
_cell_volume                     1249.3(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.249
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             461
_cod_data_source_file            li9092.cif
_cod_data_source_block           li9092a
_cod_original_formula_sum        'C30.5 H23.5 O1 S1'
_cod_database_code               2000701
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
_atom_site_U_iso_or_equiv
C2 .1229(4) .3488(3) -.2390(3) .065(2)
C3 .2696(4) .3112(3) -.2826(3) .070(2)
C4 .3610(4) .3658(3) -.3650(3) .065(2)
C5 .2615(4) .4928(3) -.3797(3) .065(2)
C6 .1149(4) .5489(3) -.3450(3) .063(2)
C21 .0468(4) .2876(3) -.1562(3) .071(2)
C22 .0661(6) .2802(4) -.0509(4) .093(2)
C23 -.0005(7) .2192(5) .0245(4) .119(3)
C24 -.0838(7) .1667(6) -.0011(6) .130(3)
C25 -.1077(5) .1746(4) -.1061(6) .117(3)
C26 -.0406(4) .2363(4) -.1828(4) .087(2)
C61 .0319(4) .6756(3) -.3649(3) .064(2)
C62 .0700(4) .7774(4) -.3500(3) .071(2)
C63 -.0015(5) .8939(4) -.3739(4) .087(2)
C64 -.1147(5) .9104(4) -.4111(4) .095(2)
C65 -.1550(5) .8107(4) -.4244(4) .093(2)
C66 -.0827(4) .6947(4) -.4011(3) .078(2)
C411 .4638(4) .2627(3) -.4870(3) .065(2)
C412 .4683(4) .2898(4) -.5944(3) .082(2)
C413 .5641(5) .1953(4) -.7032(4) .102(3)
C414 .6583(5) .0702(4) -.7079(4) .092(2)
C415 .6548(4) .0416(4) -.6027(4) .084(2)
C416 .5593(4) .1360(4) -.4934(4) .077(2)
C421 .4527(4) .4022(3) -.3046(3) .068(2)
C422 .3781(5) .4809(4) -.1878(4) .093(2)
C423 .4549(6) .5207(5) -.1334(5) .109(2)
C424 .6052(5) .4818(4) -.1941(4) .096(3)
C425 .6805(5) .4023(4) -.3094(4) .088(3)
C426 .6051(4) .3617(4) -.3648(3) .072(2)
S1 -.00370(10) .47470(10) -.27570(10) .0740(10)
O1 -.1251(3) .5698(3) -.1619(2) .098(2)
C7 .3511(14) .119(2) .1114(17) 1.67(3)
C8 .4164(14) .158(2) .0122(16) .73(4)
C9 .5396(14) .065(2) -.0906(17) .78(3)
C10 .5975(14) -.067(2) -.0943(16) .50(2)
C11 .5321(14) -.107(2) .0049(17) .269(18)
C12 .4089(14) -.014(2) .1078(17) .57(4)
H3 .327(4) .235(4) -.255(3) ?
H5 .320(4) .539(3) -.415(3) ?
H22 .124(5) .318(4) -.032(4) ?
H23 .0150(7) .2133(6) .1061(4) ?
H24 -.140(5) .122(5) .063(4) ?
H25 -.1762(5) .1342(4) -.1265(6) ?
H26 -.050(4) .241(3) -.255(3) ?
H62 .139(4) .771(3) -.321(3) ?
H63 .038(5) .948(4) -.365(3) ?
H64 -.1711(5) 1.0014(4) -.4294(4) ?
H65 -.2431(5) .8233(4) -.4533(4) ?
H66 -.109(3) .626(3) -.411(3) ?
H412 .3954(4) .3866(4) -.5935(3) ?
H413 .5656(5) .2194(4) -.7857(4) ?
H414 .7331(5) -.0032(4) -.7934(4) ?
H415 .719(4) -.050(4) -.607(3) ?
H416 .559(4) .117(4) -.417(3) ?
H422 .280(4) .508(3) -.144(3) ?
H423 .401(5) .580(5) -.057(5) ?
H424 .6643(5) .5137(4) -.1516(4) ?
H425 .784(5) .372(4) -.356(4) ?
H426 .6663(4) .2980(3) -.4557(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C2 1.785(4)
S1 O1 1.469(2)
C2 C3 1.325(6)
C3 C4 1.506(6)
C4 C411 1.530(4)
C5 C6 1.317(5)
C21 C22 1.391(7)
C22 C23 1.380(8)
C24 C25 1.411(11)
C61 C62 1.386(7)
C62 C63 1.384(6)
C64 C65 1.376(8)
C411 C412 1.382(6)
C412 C413 1.380(5)
C414 C415 1.364(7)
C421 C422 1.378(5)
C422 C423 1.388(9)
C424 C425 1.366(6)
S1 C6 1.802(4)
C2 C21 1.480(6)
C4 C5 1.512(5)
C4 C421 1.559(7)
C6 C61 1.483(5)
C21 C26 1.379(7)
C23 C24 1.343(12)
C25 C26 1.397(8)
C61 C66 1.389(7)
C63 C64 1.388(8)
C65 C66 1.378(6)
C411 C416 1.393(5)
C413 C414 1.382(6)
C415 C416 1.383(5)
C421 C426 1.378(5)
C423 C424 1.363(7)
C425 C426 1.388(8)
