#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/06/2000625.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_2000625
loop_
_publ_author_name
'Divjaković, V.'
'Miljković, D.'
'Lajšić, S.'
'Klement, U.'
_publ_section_title
;Structure of
 4,5-di-O-acetyl-6-S-acetyl-2,3-di-S-ethyl-2,3,6-trithio-<small>D</small>-allose
 diethyl dithioacetal
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1685
_journal_page_last               1686
_journal_paper_doi               10.1107/S0108270192000775
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H36 O5 S5'
_chemical_formula_weight         516.82
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.6700(10)
_cell_length_b                   17.1490(10)
_cell_length_c                   9.2240(10)
_cell_volume                     1364.2(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    4.08
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_meas      1.26
_exptl_crystal_F_000             552
_cod_data_source_file            ge0300.cif
_cod_data_source_block           ge0300a
_cod_original_cell_volume        1364.2(3)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2000625
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 .2781(3) .2331 .1242(3) .0940(10)
S'1 .2485(3) .3999(2) .2151(3) .0840(10)
S2 .5597(3) .3142(2) .3512(3) .0810(10)
S3 .1364(2) .3009(2) .5883(3) .0760(10)
S6 .7695(3) .2412(2) .8186(3) .0820(10)
O4 .4227(6) .3843(3) .7731(6) .067(2)
O43 .6401(12) .4449(6) .7348(11) .175(4)
O5 .4499(6) .1833(3) .6723(5) .0580(10)
O53 .3225(7) .1116(4) .8228(7) .083(2)
O63 .7194(7) .0929(4) .8568(9) .103(2)
C1 .2447(9) .2998(5) .2701(8) .065(2)
C2 .3700(8) .2858(5) .4037(8) .057(2)
C3 .3298(8) .3308(4) .5415(7) .052(2)
C4 .4510(9) .3227(4) .6724(8) .055(2)
C5 .4446(9) .2492(5) .7684(8) .055(2)
C6 .5781(8) .2439(6) .8850(8) .068(2)
C11 .130(3) .1672(10) .1149(19) .294(11)
C12 .090(2) .1146(10) .217(2) .271(12)
C11' .0963(14) .4053(8) .0698(11) .124(4)
C12' -.0634(14) .3978(9) .1102(14) .140(5)
C21 .6791(13) .2300(9) .3951(13) .140(5)
C22 .688(2) .1681(10) .3085(16) .226(9)
C31 .0456(17) .3861(10) .6398(16) .181(7)
C32 -.007(2) .4444(11) .5441(18) .240(9)
C41 .5303(14) .4422(6) .7970(12) .091(3)
C42 .4834(12) .4968(6) .9112(12) .106(3)
C51 .3859(11) .1158(5) .7122(11) .070(3)
C52 .4098(13) .0513(5) .6065(12) .098(4)
C61 .8014(11) .1414(6) .8115(11) .080(3)
C62 -.0563(11) .1159(6) .7303(14) .114(4)
H1 .1300(10) .2890(10) .3010(10) ?
H2 .3720(10) .2250(10) .4320(10) ?
H3 .3280(10) .392 .5140(10) ?
H4 .5600(10) .322 .6240(10) ?
H5 .3390(10) .2510(10) .8220(10) ?
H61 .5740(10) .2940(10) .9540(10) ?
H62 .5640(10) .1920(10) .9480(10) ?
H111 .120(3) .1390(10) .010(2) ?
H112 .032(3) .2050(10) .122(2) ?
H121 -.023(2) .0920(10) .178(2) ?
H122 .088(2) .1350(10) .328(2) ?
H123 .176(2) .0690(10) .216(2) ?
H1'1 .1110(10) .3580(10) -.0040(10) ?
H1'2 .1070(10) .4600(10) .0130(10) ?
H2'1 -.1490(10) .4010(10) .0170(10) ?
H2'2 -.0810(10) .4460(10) .1830(10) ?
H2'3 -.00760(10) .3430(10) .1660(10) ?
H211 .6450(10) .2100(10) .4980(10) ?
H212 .7970(10) .2510(10) .4110(10) ?
H221 .767(2) .1250(10) .359(2) ?
H222 .725(2) .1850(10) .205(2) ?
H223 .573(2) .1440(10) .292(2) ?
H311 .141(2) .4240(10) .677(2) ?
H312 -.029(2) .3790(10) .726(2) ?
H321 -.051(2) .5010(10) .573(2) ?
H322 -.102(2) .4070(10) .507(2) ?
H323 .068(2) .4520(10) .458(2) ?
H421 .5700(10) .5420(10) .9270(10) ?
H422 .4760(10) .4670(10) 1.0130(10) ?
H423 .3720(10) .5230(10) .8750(10) ?
H521 .3580(10) -.0020(10) .6430(10) ?
H522 .5330(10) .0420(10) .6010(10) ?
H523 .3560(10) .0670(10) .5000(10) ?
H621 -.1170(10) .1130(10) .8270(10) ?
H622 -.0890(10) .0670(10) .6600(10) ?
H623 -.0870(10) .1700(10) .6730(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C1 1.812(8)
S1 C11 1.70(2)
S'1 C1 1.792(9)
S'1 C11' 1.785(11)
S2 C2 1.825(8)
S2 C21 1.799(14)
S3 C3 1.844(7)
S3 C31 1.748(17)
S6 C6 1.825(8)
S6 C61 1.736(11)
O4 C4 1.444(9)
O4 C41 1.365(12)
O5 C5 1.440(10)
O5 C51 1.351(10)
O53 C51 1.209(12)
O63 C61 1.196(12)
C1 C2 1.576(10)
C2 C3 1.557(10)
C3 C4 1.524(10)
C4 C5 1.545(11)
C5 C6 1.500(10)
C11 C12 1.38(3)
C11' C12' 1.474(18)
C21 C22 1.34(2)
C31 C32 1.38(2)
C41 C42 1.496(16)
C51 C52 1.503(14)
