data_2011350
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e396
_journal_page_last  e397
_publ_section_title
;
5,8,11-Trioxa-2,14-dithiabicyclo[13.4.1]icosa-1(19),15,17-trien-20-one
;
loop_
_publ_author_name
  'Kubo, Kanji'
  'Mori, Akira'
  'Kato, Nobuo'
  'Takeshita, Hitoshi'
_chemical_formula_moiety  'C15 H20 O4 S2'
_chemical_formula_sum  'C15 H20 O4 S2'
_chemical_formula_weight  328.43
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  9.682(5)
_cell_length_b  18.654(5)
_cell_length_c  8.977(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1621.3(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  296(2)
_exptl_crystal_density_diffrn  1.346
_diffrn_ambient_temperature  296(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  S1  .75578(12)  .16943(6)  .60467(12)  .0591(3) Uani d . 1 . . S
  S2  .95524(10)  .09292(5)  .10713(12)  .0540(3) Uani d . 1 . . S
  O1  .9491(3)  .13814(13)  .3976(3)  .0542(6) Uani d . 1 . . O
  O2  .4435(4)  .14195(19)  .5079(3)  .0756(9) Uani d . 1 . . O
  O3  .4211(4)  .0656(2)  .2297(4)  .0883(11) Uani d . 1 . . O
  O4  .6484(3)  .06549(15)  -.0091(4)  .0651(8) Uani d . 1 . . O
  C1  .8522(4)  .16703(18)  .3311(4)  .0439(8) Uani d . 1 . . C
  C2  .8465(4)  .16256(19)  .1680(4)  .0453(9) Uani d . 1 . . C
  C3  .7810(4)  .2084(2)  .0728(4)  .0552(11) Uani d . 1 . . C
  H3  .8035  .2025  -.0271  .066 Uiso calc R 1 . . H
  C4  .6852(4)  .2629(2)  .1020(6)  .0638(12) Uani d . 1 . . C
  H4  .6599  .2913  .0212  .077 Uiso calc R 1 . . H
  C5  .6254(5)  .2791(2)  .2333(5)  .0627(12) Uani d . 1 . . C
  H5  .5614  .3162  .2298  .075 Uiso calc R 1 . . H
  C6  .6449(4)  .2487(2)  .3737(5)  .0576(10) Uani d . 1 . . C
  H6  .5836  .2638  .4470  .069 Uiso calc R 1 . . H
  C7  .7418(4)  .19962(18)  .4185(4)  .0485(9) Uani d . 1 . . C
  C8  .5926(5)  .1886(3)  .6934(5)  .0699(13) Uani d . 1 . . C
  H8A  .6065  .1893  .8004  .084 Uiso calc R 1 . . H
  H8B  .5630  .2362  .6635  .084 Uiso calc R 1 . . H
  C9  .4805(5)  .1370(3)  .6584(5)  .0765(15) Uani d . 1 . . C
  H9A  .5114  .0886  .6802  .092 Uiso calc R 1 . . H
  H9B  .4007  .1471  .7202  .092 Uiso calc R 1 . . H
  C10  .3329(5)  .0971(3)  .4689(6)  .0782(14) Uani d . 1 . . C
  H10A  .2501  .1115  .5219  .094 Uiso calc R 1 . . H
  H10B  .3539  .0479  .4956  .094 Uiso calc R 1 . . H
  C11  .3104(5)  .1028(3)  .3059(6)  .0874(17) Uani d . 1 . . C
  H11A  .2222  .0815  .2796  .105 Uiso calc R 1 . . H
  H11B  .3091  .1528  .2764  .105 Uiso calc R 1 . . H
  C12  .4169(6)  .0725(3)  .0787(7)  .0918(17) Uani d . 1 . . C
  H12A  .4318  .1222  .0514  .110 Uiso calc R 1 . . H
  H12B  .3269  .0581  .0421  .110 Uiso calc R 1 . . H
  C13  .5264(5)  .0266(3)  .0098(6)  .0753(14) Uani d . 1 . . C
  H13A  .5439  -.0146  .0731  .090 Uiso calc R 1 . . H
  H13B  .4947  .0092  -.0861  .090 Uiso calc R 1 . . H
  C14  .7572(5)  .0237(2)  -.0672(5)  .0638(11) Uani d . 1 . . C
  H14A  .7333  .0072  -.1664  .077 Uiso calc R 1 . . H
  H14B  .7716  -.0180  -.0046  .077 Uiso calc R 1 . . H
  C15  .8873(4)  .0674(2)  -.0737(4)  .0554(10) Uani d . 1 . . C
  H15A  .8693  .1105  -.1308  .066 Uiso calc R 1 . . H
  H15B  .9573  .0401  -.1264  .066 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  S1  .0616(6)  .0642(6)  .0515(5)  .0118(6)  -.0143(6)  .0011(6)
  S2  .0479(5)  .0586(5)  .0555(5)  .0060(5)  -.0054(5)  .0073(6)
  O1  .0480(14)  .0583(14)  .0563(15)  .0093(13)  -.0171(16)  .0036(15)
  O2  .067(2)  .102(2)  .0584(17)  -.005(2)  -.0026(18)  .0070(18)
  O3  .095(3)  .107(3)  .063(2)  .040(2)  -.010(2)  -.0088(19)
  O4  .0577(17)  .0521(16)  .085(2)  -.0055(15)  -.0012(18)  -.0075(16)
  C1  .0410(19)  .0362(17)  .054(2)  -.0059(17)  -.0140(18)  .0061(17)
  C2  .0435(19)  .0393(18)  .053(2)  -.0056(17)  -.0086(18)  .0060(17)
  C3  .065(3)  .049(2)  .051(2)  .0000(19)  -.014(2)  .0096(19)
  C4  .073(3)  .050(2)  .068(3)  .007(2)  -.026(3)  .017(2)
  C5  .061(3)  .048(2)  .079(3)  .014(2)  -.016(3)  .011(2)
  C6  .055(2)  .053(2)  .065(3)  .009(2)  -.009(2)  -.001(2)
  C7  .051(2)  .0424(18)  .052(2)  -.0023(18)  -.013(2)  .0018(18)
  C8  .080(3)  .082(3)  .048(2)  .021(3)  -.008(2)  -.013(2)
  C9  .069(3)  .111(4)  .050(2)  .020(3)  .006(2)  .010(3)
  C10  .054(3)  .099(4)  .082(3)  .002(3)  .007(3)  -.018(3)
  C11  .061(3)  .111(4)  .090(4)  .025(3)  -.016(3)  -.022(4)
  C12  .088(4)  .078(3)  .110(5)  -.002(3)  .007(4)  .007(4)
  C13  .076(3)  .067(3)  .083(3)  -.012(3)  .008(3)  -.004(3)
  C14  .072(3)  .057(2)  .063(3)  -.005(3)  -.008(3)  -.005(2)
  C15  .059(2)  .063(2)  .044(2)  .002(2)  .002(2)  .0044(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  S1 C7 . 1.769(4) yes
  S1 C8 . 1.805(5) ?
  S2 C2 . 1.760(4) yes
  S2 C15 . 1.815(4) ?
  O1 C1 . 1.236(4) yes
  O2 C9 . 1.401(5) ?
  O2 C10 . 1.404(6) ?
  O3 C12 . 1.362(6) ?
  O3 C11 . 1.448(6) ?
  O4 C13 . 1.396(5) ?
  O4 C14 . 1.411(5) ?
  C1 C7 . 1.459(5) yes
  C1 C2 . 1.467(5) yes
  C2 C3 . 1.365(5) yes
  C3 C4 . 1.401(5) yes
  C4 C5 . 1.348(6) yes
  C5 C6 . 1.394(6) yes
  C6 C7 . 1.371(5) yes
  C8 C9 . 1.485(6) ?
  C10 C11 . 1.483(7) ?
  C12 C13 . 1.497(7) ?
  C14 C15 . 1.502(6) ?