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#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001359.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_2001359
loop_
_publ_author_name
'Brett, W. A.'
'Rademacher, P.'
'Boese, R.'
_publ_section_title
;
 Structure of
 1,3,6,8-tetrahydrodithieno[3,4-a:3',4'-c]benzene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1566
_journal_page_last               1568
_journal_paper_doi               10.1107/S0108270193005074
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C10 H10 S2'
_chemical_formula_sum            'C10 H10 S2'
_chemical_formula_weight         194.32
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   22.386(4)
_cell_length_b                   22.386(4)
_cell_length_c                   13.8834(7)
_cell_volume                     6957.4(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.52
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             3264
_cod_data_source_file            se1016.cif
_cod_data_source_block           se1016_structure_1_of_1
_cod_original_cell_volume        6957.2(4.0)
_cod_original_sg_symbol_H-M      'I 41/a {origin of higher symmetry}'
_cod_database_code               2001359
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1) .24290(10) .40670(10) .12290(10) .359(5)
C(2) .2913(2) .3421(2) .1101(3) .272(17)
C(3) .3772(2) .2392(2) .1588(3) .316(18)
S(4) .42180(10) .18600(10) .22530(10) .442(5)
C(5) .3902(2) .2035(2) .3422(3) .311(17)
C(6) .3147(2) .2817(2) .3991(4) .270(17)
C(7) .2769(2) .3282(2) .3770(4) .278(17)
C(8) .2306(2) .3967(2) .2515(3) .325(18)
C(9) .3024(2) .3194(2) .2098(3) .244(16)
C(10) .3408(2) .2722(2) .2316(3) .249(17)
C(11) .3470(2) .2539(2) .3259(4) .250(16)
C(12) .2706(2) .3472(2) .2822(3) .244(16)
S(21) .61170(10) .72750(10) .10870(10) .330(5)
C(22) .6776(2) .7749(2) .1078(3) .286(17)
C(23) .7757(2) .8627(2) .1703(3) .280(16)
S(24) .81310(10) .92150(10) .23770(10) .380(5)
C(25) .7811(2) .9007(2) .3531(3) .293(17)
C(26) .6881(2) .8397(2) .3961(3) .262(16)
C(27) .6442(2) .8000(2) .3684(3) .254(16)
C(28) .5976(2) .7355(2) .2364(3) .279(17)
C(29) .6840(2) .7988(2) .2072(3) .227(16)
C(30) .7287(2) .8392(2) .2359(3) .222(16)
C(31) .7306(2) .8588(2) .3301(3) .230(16)
C(32) .6427(2) .7792(2) .2737(3) .231(16)
H(2A) .3282 .3530 .0797 ?
H(2B) .2722 .3118 .0721 ?
H(3A) .3514 .2188 .1146 ?
H(3B) .4023 .2661 .1233 ?
H(5A) .4209 .2154 .3865 ?
H(5B) .3696 .1695 .3682 ?
H(6) .3189 .2681 .4643 ?
H(7) .2547 .3478 .4269 ?
H(8A) .1896 .3866 .2636 ?
H(8B) .2399 .4328 .2856 ?
H(22A) .6728 .8069 .0624 ?
H(22B) .7123 .7522 .0905 ?
H(23A) .8033 .8317 .1531 ?
H(23B) .7580 .8786 .1128 ?
H(25A) .7662 .9354 .3859 ?
H(25B) .8104 .8817 .3932 ?
H(26) .6893 .8544 .4610 ?
H(27) .6145 .7864 .4132 ?
H(28A) .6019 .6978 .2684 ?
H(28B) .5578 .7501 .2473 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
S(1) C(2) C(9) 106.2(3)
S(1) C(8) C(12) 106.3(3)
C(2) S(1) C(8) 95.1(2)
C(2) C(9) C(12) 115.8(3)
C(3) S(4) C(5) 95.7(2)
C(3) C(10) C(11) 116.2(3)
S(4) C(3) C(10) 106.3(3)
S(4) C(5) C(11) 106.2(3)
C(5) C(11) C(10) 115.5(4)
C(6) C(11) C(10) 120.5(4)
C(7) C(6) C(11) 119.6(4)
C(8) C(12) C(9) 116.0(4)
C(9) C(10) C(11) 119.5(4)
S(21) C(22) C(29) 106.3(3)
S(21) C(28) C(32) 106.6(3)
C(22) S(21) C(28) 95.2(2)
C(22) C(29) C(32) 116.2(3)
C(23) S(24) C(25) 95.0(2)
C(23) C(30) C(31) 116.5(3)
S(24) C(23) C(30) 105.4(3)
S(24) C(25) C(31) 105.6(3)
C(25) C(31) C(30) 115.0(4)
C(26) C(31) C(30) 120.4(4)
C(27) C(26) C(31) 120.2(4)
C(28) C(32) C(29) 115.4(4)
C(29) C(30) C(31) 119.6(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) C(2) 1.815(4)
S(1) C(8) 1.819(5)
C(2) C(9) 1.496(6)
C(3) C(10) 1.494(6)
S(4) C(3) 1.808(4)
S(4) C(5) 1.813(5)
C(5) C(11) 1.503(5)
C(6) C(7) 1.375(5)
C(6) C(11) 1.395(6)
C(7) C(12) 1.390(7)
C(8) C(12) 1.488(6)
C(9) C(10) 1.394(5)
C(9) C(12) 1.380(6)
C(10) C(11) 1.379(7)
S(21) C(22) 1.818(4)
S(21) C(28) 1.810(5)
C(22) C(29) 1.487(6)
C(23) C(30) 1.486(6)
S(24) C(23) 1.819(4)
S(24) C(25) 1.816(5)
C(25) C(31) 1.503(5)
C(26) C(27) 1.379(5)
C(26) C(31) 1.389(6)
C(27) C(32) 1.396(7)
C(28) C(32) 1.496(5)
C(29) C(30) 1.407(5)
C(29) C(32) 1.379(6)
C(30) C(31) 1.381(7)
