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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/2/00/10/2001051.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_2001051
loop_
_publ_author_name
'Rosenfeld, S.'
'Cheer, C. J.'
_publ_section_title
;
 Structure of 2,8-dithia[9](9,10)anthracenophane
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              311
_journal_page_last               315
_journal_paper_doi               10.1107/S010827019100882X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C21 H22 S2'
_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                 93.55(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.140(4)
_cell_length_b                   25.926(15)
_cell_length_c                   14.481(9)
_cell_volume                     3425(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.261
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      1.29
_exptl_crystal_F_000             1440
_cod_data_source_file            cr0299.cif
_cod_data_source_block           cr0299a
_cod_original_cell_volume        3428.44
_cod_database_code               2001051
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
S1 .61313(8) .25711(3) .14021(5)
S2 .00046(8) .28269(3) .35035(5)
C1 .5782(3) .17891(9) .33464(18)
C2 .6035(3) .17849(10) .42710(19)
C3 .4853(3) .18252(10) .48470(19)
C4 .3458(3) .18760(9) .44790(16)
C5 -.0020(3) .19738(10) .17013(18)
C6 -.0286(3) .19393(11) .07807(19)
C7 .0886(3) .18748(10) .02010(19)
C8 .2295(3) .18423(10) .05697(17)
C9 .4086(3) .18520(9) .19461(16)
C10 .1699(3) .19713(9) .30957(16)
C11 .1434(3) .19335(9) .21376(16)
C12 .2632(3) .18683(9) .15476(16)
C13 .4332(3) .18325(8) .29109(16)
C14 .3126(3) .18878(8) .34998(15)
C15 .5360(3) .19160(10) .13398(17)
C16 .0470(3) .21418(10) .36871(17)
C17 .4516(3) .29796(10) .13521(17)
C18 .4002(3) .31250(10) .22986(17)
C19 .2549(3) .34172(11) .22439(17)
C20 .2091(3) .35889(10) .32008(18)
C21 .1721(3) .31496(10) .38476(16)
S1' -.08031(8) .00720(3) .85871(5)
S2' .53889(8) .03159(3) .65249(5)
C1' .3012(3) -.06621(10) .94309(16)
C2' .4411(3) -.06386(10) .98055(18)
C3' .5585(3) -.05772(11) .92355(18)
C4' .5337(3) -.05385(10) .83130(17)
C5' .1893(3) -.06080(10) .55165(18)
C6' .0497(4) -.06693(12) .5139(2)
C7' -.0673(4) -.07312(12) .5719(2)
C8' -.0441(3) -.07262(11) .6640(2)
C9' .1234(3) -.06518(9) .80431(17)
C10' .3635(3) -.05259(9) .69097(16)
C11' .2215(3) -.06073(9) .64965(16)
C12' .1001(3) -.06727(9) .70821(17)
C13' .2679(3) -.06352(9) .84535(16)
C14' .3888(3) -.05694(9) .78721(16)
C15' -.0056(3) -.05883(10) .86450(19)
C16' .4878(3) -.03609(11) .63292(17)
C17' .0829(3) .04725(11) .86457(18)
C18' .1375(3) .06171(10) .77055(17)
C19' .2830(3) .09022(11) .77780(19)
C20' .3318(3) .10863(11) .68225(19)
C21' .3704(3) .06511(11) .61676(17)
H1 .6702(3) .17588(9) .29159(18)
H2 .7142(3) .17507(10) .45717(19)
H3 .5059(3) .18156(10) .55893(19)
H4 .2574(3) .19084(9) .49373(16)
H5 -.0930(3) .20340(10) .21300(18)
H6 -.1398(3) .19610(11) .04839(19)
H7 .0667(3) .18509(10) -.05393(19)
H8 .3175(3) .17958(10) .01127(17)
H15A .6208(3) .16446(10) .15602(17)
H15B .4988(3) .18359(10) .06320(17)
H16A -.0490(3) .19107(10) .35110(17)
H16B .0812(3) .20839(10) .44069(17)
H17A .3637(3) .27775(10) .09734(17)
H17B .4765(3) .33298(10) .09897(17)
H18A .3870(3) .27761(10) .26924(17)
H18B .4827(3) .33653(10) .26480(17)
H19A .2658(3) .37549(11) .18169(17)
H19B .1707(3) .31689(11) .19331(17)
H20A .1135(3) .38323(10) .31004(18)
H20B .2981(3) .38082(10) .35307(18)
H21A .2595(3) .28689(10) .38553(16)
H21B .1642(3) .33048(10) .45348(16)
H1' .2124(3) -.07023(10) .98846(16)
H2' .4620(3) -.06674(10) 1.05460(18)
H3' .6694(3) -.05610(11) .95390(18)
H4' .6256(3) -.04824(10) .78901(17)
H5' .2777(3) -.05588(10) .50632(18)
H6' .0289(4) -.06701(12) .4396(2)
H7' -.1772(4) -.07835(12) .5416(2)
H8' -.1367(3) -.07637(11) .7064(2)
H15' -.0908(3) -.08554(10) .84135(19)
H15" .0302(3) -.06737(10) .93533(19)
H16' .5821(3) -.06006(11) .65041(17)
H16" .4538(3) -.04121(11) .56073(17)
H17' .1693(3) .02660(11) .90304(18)
H17" .0587(3) .08239(11) .90069(18)
H18' .0566(3) .08611(10) .73488(17)
H18" .1506(3) .02682(10) .73117(17)
H19' .2724(3) .12351(11) .82173(19)
H19" .3659(3) .06473(11) .80839(19)
H20' .4272(3) .13289(11) .69399(19)
H20" .2435(3) .13084(11) .64903(19)
H21' .2818(3) .03749(11) .61339(17)
H21" .3821(3) .08135(11) .54893(17)
H18" .1506(3) .02682(10) .73117(17)
H19' .2724(3) .12351(11) .82173(19)
H19" .3659(3) .06473(11) .80839(19)
H20' .4272(3) .13289(11) .69399(19)
H20" .2435(3) .13084(11) .64903(19)
H21' .2818(3) .03749(11) .61339(17)
H21" .3821(3) .08135(11) .54893(17)
