#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200220.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200220
loop_
_publ_author_name
'Kansikas, Jarno'
'Sipil\"a, Kaija'
_publ_section_title
;
(1S*,2R*,2'R*)-2-Phenyl-1-phenylthio-1-(tetrahydropyran-2-ylthio)propan-2-ol
at 193 K
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o335
_journal_page_last               o337
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C20 H24 O2 S2'
_chemical_formula_moiety         'C20 H24 O2 S2'
_chemical_formula_sum            'C20 H24 O2 S2'
_chemical_formula_weight         360.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2440(18)
_cell_length_b                   19.239(4)
_cell_length_c                   10.682(2)
_cell_measurement_temperature    193(2)
_cell_volume                     1896.5(6)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.263
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200220
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 .61079(7) .30678(4) .07364(6) .0355(2) Uani d . 1 . . S
O1 .39674(19) .21467(9) -.04576(15) .0329(4) Uani d . 1 . . O
H1A .3562 .1792 -.0773 .049 Uiso calc R 1 . . H
C1 .4319(3) .28763(12) .1302(2) .0252(5) Uani d . 1 . . C
H1B .4395 .2883 .2239 .030 Uiso calc R 1 . . H
S2 .31071(7) .35720(3) .07562(6) .02717(17) Uani d . 1 . . S
O2 .2771(2) .39432(9) .31726(15) .0333(4) Uani d . 1 . . O
C2 .3857(3) .21387(13) .0866(2) .0272(6) Uani d . 1 . . C
C3 .4888(3) .15934(14) .1449(3) .0379(7) Uani d . 1 . . C
H3A .4579 .1130 .1160 .057 Uiso calc R 1 . . H
H3B .4875 .1616 .2365 .057 Uiso calc R 1 . . H
H3C .5873 .1684 .1197 .057 Uiso calc R 1 . . H
C4 .6601(3) .37767(14) .1741(2) .0320(6) Uani d . 1 . . C
C5 .6929(3) .36759(14) .3006(3) .0360(6) Uani d . 1 . . C
H5A .6862 .3224 .3358 .043 Uiso calc R 1 . . H
C6 .7355(3) .42303(15) .3758(3) .0425(7) Uani d . 1 . . C
H6A .7576 .4160 .4629 .051 Uiso calc R 1 . . H
C7 .7461(3) .48869(15) .3253(3) .0427(7) Uani d . 1 . . C
H7A .7761 .5268 .3772 .051 Uiso calc R 1 . . H
C8 .7132(3) .49868(15) .1999(3) .0432(7) Uani d . 1 . . C
H8A .7210 .5438 .1650 .052 Uiso calc R 1 . . H
C9 .6686(3) .44362(14) .1235(3) .0368(7) Uani d . 1 . . C
H9A .6440 .4511 .0370 .044 Uiso calc R 1 . . H
C10 .2298(3) .20079(12) .1215(2) .0249(5) Uani d . 1 . . C
C11 .1150(3) .21167(14) .0344(2) .0326(6) Uani d . 1 . . C
H11A .1334 .2230 -.0497 .039 Uiso calc R 1 . . H
C12 -.0263(3) .20616(15) .0692(3) .0419(7) Uani d . 1 . . C
H12A -.1040 .2148 .0091 .050 Uiso calc R 1 . . H
C13 -.0558(3) .18841(15) .1891(3) .0429(7) Uani d . 1 . . C
H13A -.1532 .1852 .2123 .051 Uiso calc R 1 . . H
C14 .0581(3) .17519(14) .2764(3) .0365(7) Uani d . 1 . . C
H14A .0390 .1612 .3591 .044 Uiso calc R 1 . . H
C15 .1994(3) .18243(13) .2426(2) .0296(6) Uani d . 1 . . C
H15A .2770 .1747 .3034 .036 Uiso calc R 1 . . H
C16 .1978(3) .36796(13) .2092(2) .0280(6) Uani d . 1 . . C
H16A .1601 .3210 .2310 .034 Uiso calc R 1 . . H
C17 .0689(3) .41334(14) .1720(3) .0354(6) Uani d . 1 . . C
H17A -.0033 .4099 .2366 .043 Uiso calc R 1 . . H
H17B .0228 .3965 .0917 .043 Uiso calc R 1 . . H
C18 .1132(3) .48914(14) .1576(3) .0381(7) Uani d . 1 . . C
H18A .1735 .4941 .0845 .046 Uiso calc R 1 . . H
H18B .0257 .5184 .1429 .046 Uiso calc R 1 . . H
C19 .1978(3) .51272(14) .2754(3) .0436(7) Uani d . 1 . . C
H19A .1335 .5131 .3463 .052 Uiso calc R 1 . . H
H19B .2336 .5606 .2636 .052 Uiso calc R 1 . . H
C20 .3249(3) .46461(14) .3054(3) .0388(7) Uani d . 1 . . C
H20A .3936 .4676 .2379 .047 Uiso calc R 1 . . H
H20B .3765 .4795 .3848 .047 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 .0289(4) .0361(4) .0426(4) -.0044(3) .0115(3) -.0118(3)
O1 .0407(11) .0316(10) .0269(9) -.0069(8) .0051(8) -.0079(7)
C1 .0232(13) .0273(13) .0252(12) .0006(11) .0036(10) -.0018(10)
S2 .0316(4) .0249(3) .0253(3) .0022(3) .0036(3) .0002(3)
O2 .0419(11) .0317(10) .0263(9) .0086(9) .0011(8) .0008(8)
C2 .0286(14) .0266(14) .0266(13) .0003(11) .0026(11) -.0027(10)
C3 .0352(16) .0291(15) .0494(17) .0053(12) .0028(13) -.0003(13)
C4 .0226(13) .0331(15) .0408(15) -.0034(11) .0056(12) -.0052(12)
C5 .0343(15) .0297(15) .0438(16) -.0028(12) .0002(12) .0025(12)
C6 .0430(17) .0411(17) .0429(17) -.0051(14) -.0012(14) -.0047(14)
C7 .0336(16) .0357(17) .059(2) -.0050(13) .0040(14) -.0177(14)
C8 .0376(17) .0299(15) .063(2) -.0031(13) .0084(15) .0021(14)
C9 .0334(15) .0349(16) .0429(16) -.0053(13) .0080(12) .0029(13)
C10 .0279(13) .0164(12) .0300(13) -.0019(10) -.0011(11) -.0042(10)
C11 .0341(15) .0342(15) .0290(13) -.0005(12) -.0027(11) -.0025(11)
C12 .0286(15) .0449(18) .0509(18) -.0024(13) -.0087(13) -.0026(14)
C13 .0291(15) .0401(17) .0602(19) -.0096(13) .0091(14) -.0063(15)
C14 .0443(17) .0285(15) .0378(15) -.0107(13) .0109(13) .0004(12)
C15 .0329(14) .0239(13) .0316(14) -.0033(11) -.0011(11) .0007(10)
C16 .0310(14) .0239(13) .0299(13) -.0015(11) .0074(11) .0009(10)
C17 .0261(14) .0385(16) .0418(16) .0026(13) .0029(12) -.0037(13)
C18 .0357(16) .0329(16) .0456(16) .0115(13) .0012(13) .0066(13)
C19 .0459(18) .0239(15) .061(2) .0025(13) .0037(15) -.0067(14)
C20 .0420(17) .0331(16) .0402(16) .0013(14) -.0059(13) -.0103(12)
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 C4 . 1.778(3) yes
S1 C1 . 1.831(2) yes
O1 C2 . 1.423(3) yes
C1 C2 . 1.546(3) yes
C1 S2 . 1.819(2) yes
S2 C16 . 1.828(2) yes
O2 C16 . 1.424(3) yes
O2 C20 . 1.431(3) yes
C2 C3 . 1.525(4) ?
C2 C10 . 1.531(3) ?
C4 C5 . 1.381(4) ?
C4 C9 . 1.383(4) ?
C5 C6 . 1.379(4) ?
C6 C7 . 1.380(4) ?
C7 C8 . 1.369(4) ?
C8 C9 . 1.385(4) ?
C10 C11 . 1.385(3) ?
C10 C15 . 1.386(3) ?
C11 C12 . 1.383(4) ?
C12 C13 . 1.367(4) ?
C13 C14 . 1.388(4) ?
C14 C15 . 1.383(4) ?
C16 C17 . 1.512(3) ?
C17 C18 . 1.525(4) ?
C18 C19 . 1.512(4) ?
C19 C20 . 1.515(4) ?