#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010293.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2010293
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2039
_journal_page_last  2041
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Kresinski, R. A.'
  'Fackler Jr, J. P.'
_chemical_formula_moiety  'C14 H10 O4 S2'
_chemical_formula_sum  'C14 H10 O4 S2'
_chemical_formula_weight  330.40
_symmetry_cell_setting  monoclinic
_cell_length_a  17.223(6)
_cell_length_b  12.904(6)
_cell_length_c  21.073(4)
_cell_angle_alpha  90.
_cell_angle_beta  107.44(2)
_cell_angle_gamma  90.
_cell_volume  4468(2)
_cell_formula_units_Z  12
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.473
_refine_ls_R_factor_obs  0.0500
_refine_ls_wR_factor_obs  0.0505
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  S(1) -.0016(2) .0443(2) .29830(10)
  .048
  S(2) .7628(2) .0578(2) .38270(10)
  .052
  S(3) .7726(2) .0530(2) .28840(10)
  .053
  O(1) .0030(4) .0175(6) .4248(3) .059
  O(2) .0699(4) .1101(5) .5121(3) .066
  O(3) .7576(4) .0355(5) .5070(3) .063
  O(4) .8237(4) .1264(5) .5957(3) .065
  O(5) .7586(4) .0071(6) .1604(3) .058
  O(6) .6774(4) .0816(5) .0695(3) .068
  C(1) .0686(5) .1422(7) .3405(4) .036
  C(2) .1066(6) .2070(8) .3073(5) .050
  C(3) .1606(7) .2830(8) .3389(5) .065
  C(4) .1774(7) .2970(8) .4064(5) .064
  C(5) .1401(7) .2335(9) .4401(5) .062
  C(6) .0872(6) .1552(8) .4096(5) .039
  C(7) .0485(6) .0862(8) .4488(5) .042
  C(8) .8285(6) .1608(8) .4252(4) .049
  C(9) .8653(7) .2286(9) .3918(5) .063
  C(10) .9138(7) .3079(10) .4247(5) .072
  C(11) .9249(7) .3224(9) .4920(6) .071
  C(12) .8899(6) .2567(9) .5258(5) .057
  C(13) .8414(6) .1751(8) .4937(4) .041
  C(14) .8029(6) .1065(8) .5319(4) .045
  C(15) .7019(5) .1498(7) .2434(4) .040
  C(16) .6733(7) .2262(8) .2765(4) .058
  C(17) .6194(7) .3000(8) .2415(6) .063
  C(18) .5937(7) .3003(8) .1718(5) .065
  C(19) .6241(7) .2255(8) .1392(5) .056
  C(20) .6771(6) .1487(7) .1734(4) .040
  C(21) .7078(7) .0727(9) .1347(4) .049
  O(7) .5074(11) -.0068(13) .1616(7) .137
  C(22) .4674(9) .0734(12) .1859(9) .121
  C(23) .4655(13) .0403(18) .2545(10) .177
  C(24) .5417(13) -.0284(19) .2780(7) .153
  C(25) .5447(10) -.0777(12) .2134(10) .105
  H(2) .0947(6) .1988(8) .2590(5) .070
  H(3) .1871(7) .3268(8) .3135(5) .070
  H(4) .2151(7) .3512(8) .4297(5) .070
  H(5) .1512(7) .2439(9) .4881(5) .070
  H(7) .0397 .0572 .5382 .170
  H(9) .8565(7) .2194(9) .3440(5) .070
  H(10) .9406(7) .3540(10) .4007(5) .070
  H(11) .9581(7) .3804(9) .5153(6) .070
  H(12) .8990(6) .2671(9) .5736(5) .070
  H(14) .7966 .0708 .6226 .170
  H(16) .6914(7) .2280(8) .3252(4) .070
  H(17) .5988(7) .3529(8) .2657(6) .070
  H(18) .5552(7) .3525(8) .1469(5) .070
  H(19) .6079(7) .2263(8) .0905(5) .070
  H(21) .7107 .0330 .0435 .170
  H(221) .4974(9) .1386(12) .1888(9) .180
  H(222) .4118(9) .0824(12) .1564(9) .180
  H(231) .4693(13) .1003(18) .2839(10) .180
  H(232) .4160(13) .0011(18) .2521(10) .180
  H(241) .5357(13) -.0809(19) .3098(7) .180
  H(242) .5906(13) .0131(19) .2981(7) .180
  H(251) .5148(10) -.1435(12) .2063(10) .180
  H(252) .6012(10) -.0902(12) .2147(10) .180
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  S(1) S(1') 2.051(5) yes
  S(1) C(1) 1.791(9) yes
  S(2) S(3) 2.046(3) yes
  S(2) C(8) 1.800(10) yes
  S(3) C(15) 1.802(9) yes
  O(1) C(7) 1.191(10) yes
  O(2) C(7) 1.310(10) yes
  O(3) C(14) 1.216(10) yes
  O(4) C(14) 1.309(10) yes
  O(5) C(21) 1.221(10) yes
  O(6) C(21) 1.321(10) yes
  C(1) C(2) 1.374(11) no
  C(1) C(6) 1.404(10) no
  C(3) C(4) 1.376(12) no
  C(5) C(6) 1.383(12) no
  C(8) C(9) 1.389(12) no
  O(7) C(22) 1.422 no
  O(7) C(25) 1.422 no
  C(22) C(23) 1.516 no
  C(24) C(25) 1.516 no
  C(23) C(24) 1.538 no
  C(9) C(10) 1.370(13) no
  C(10) C(11) 1.386(13) no
  C(11) C(12) 1.360(12) no
  C(12) C(13) 1.389(12) no
  C(13) C(14) 1.481(12) yes
  C(15) C(16) 1.382(11) no
  C(15) C(20) 1.407(10) no
  C(16) C(17) 1.378(12) no
  C(17) C(18) 1.402(11) no
  C(18) C(19) 1.375(12) no
  C(19) C(20) 1.393(12) no
  C(20) C(21) 1.471(12) yes
  C(2) C(3) 1.379(12) no
  C(4) C(5) 1.365(12) no
  C(6) C(7) 1.500(12) yes
  C(8) C(13) 1.404(11) no
  C(24) C(24) 1.56(4)  no
_cod_database_code 2010293