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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/07/2000709.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_2000709
loop_
_publ_author_name
'Husebye, S.'
'Maartmann-Moe, K.'
'Mikalsen, Ø.'
_publ_section_title
;
 The structure of a trisubstituted 3H-1,2-dithiole
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1521
_journal_page_last               1523
_journal_paper_doi               10.1107/S0108270191015007
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C22 H17 N3 S3'
_chemical_formula_weight         419.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.981(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8198(9)
_cell_length_b                   6.9843(8)
_cell_length_c                   23.0717(13)
_cell_volume                     2013.0(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    36.67
_exptl_crystal_density_diffrn    1.390
_cod_data_source_file            al0516.cif
_cod_data_source_block           al0516a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2000709
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S(1) .55630(10) .6990(3) .04961(5)
S(2) .41580(10) .6853(3) .07748(5)
S(3) .58860(10) .6596(3) .29164(5)
N(1) .4094(3) .6708(7) .1900(2)
N(2) .7428(3) .7050(6) .12630(10)
N(3) .7529(3) .6982(6) .24090(10)
C(1) .4764(3) .6842(7) .1534(2)
C(2) .5878(3) .6896(7) .1709(2)
C(3) .6418(3) .6976(8) .1217(2)
C(4) .2963(3) .6632(8) .1754(2)
C(5) .2462(4) .5190(10) .1983(2)
C(6) .1355(4) .5100(10) .1856(3)
C(7) .0762(4) .6490(10) .1530(2)
C(8) .1256(4) .7930(10) .1305(2)
C(9) .2357(4) .8028(9) .1421(2)
C(10) .7849(3) .7147(8) .0736(2)
C(11) .8030(5) .5530(10) .0448(2)
C(12) .8476(5) .5660(10) -.0055(3)
C(13) .8719(4) .7400(10) -.0247(2)
C(14) .8556(5) .8990(10) .0042(2)
C(15) .8117(5) .8880(10) .0542(2)
C(16) .6473(3) .6859(7) .2333(2)
C(17) .8396(3) .6935(7) .2916(2)
C(18) .9395(3) .6762(8) .2800(2)
C(19) 1.0302(4) .6762(9) .3253(2)
C(20) 1.0223(4) .6857(9) .3834(2)
C(21) .9237(4) .7003(9) .3949(2)
C(22) .8318(4) .7068(8) .3503(2)
H(1) .442(3) .650(7) .227(2)
H(2) .777(3) .710(6) .210(2)
H(3) .286(4) .433(8) .217(2)
H(4) .099(5) .420(10) .200(3)
H(5) .005(4) .646(9) .141(2)
H(6) .083(4) .888(9) .112(2)
H(7) .271(4) .897(7) .134(2)
H(8) .789(4) .450(9) .056(2)
H(9) .862(4) .466(9) -.018(2)
H(10) .912(5) .734(9) -.058(3)
H(11) .871(5) 1.026(9) -.010(3)
H(12) .799(4) .988(8) .069(2)
H(13) .946(3) .664(7) .242(2)
H(14) 1.093(3) .660(7) .317(2)
H(15) 1.089(4) .679(8) .416(2)
H(16) .911(4) .706(8) .431(2)
H(17) .767(3) .713(7) .357(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S(1) S(2) 2.044(2)
S(1) C(3) 1.773(4)
S(2) C(1) 1.746(4)
C(1) C(2) 1.393(5)
C(2) C(3) 1.455(6)
C(1) N(1) 1.335(6)
C(2) C(16) 1.467(5)
C(3) N(2) 1.275(5)
N(1) C(4) 1.412(5)
N(2) C(10) 1.436(6)
C(16) S(3) 1.692(4)
C(16) N(3) 1.327(5)
N(3) C(17) 1.420(4)
