#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006198.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_2006198
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 816
_journal_page_last 818
_publ_section_title
;
7,9-Dioxa-4,6,10,12-tetraphenyl-1,3-dithiacyclododecane
;
loop_
_publ_author_name
_publ_author_footnote
 'Llorca, Jordi' .
 'Molins, Elies' .
 'Flores-Vela, Abelardo' .
 'Cruz-Sanchez, Samuel' .
 'Juaristi, Eusebio' .
_chemical_formula_sum 'C32 H32 O2 S2'
_chemical_formula_weight 512.70
_chemical_melting_point .2735E-271
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
_symmetry_space_group_name_Hall '-P 2yab'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z'
_cell_length_a 16.179(2)
_cell_length_b 10.992(2)
_cell_length_c 16.695(2)
_cell_angle_alpha 90.00
_cell_angle_beta 106.420(10)
_cell_angle_gamma 90.00
_cell_volume 2847.9(7)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_exptl_crystal_density_diffrn 1.196
_diffrn_ambient_temperature 293(2)
_refine_ls_R_factor_obs  .0457
_refine_ls_wR_factor_obs  .1363
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 S1  .26356(4)  -.18270(7)  .70732(5)  .0511(2) Uani d . 1 . S
 S3  .21256(5)  .05378(7)  .77717(5)  .0519(2) Uani d . 1 . S
 O7  .04235(11)  -.1812(2)  .82407(11)  .0436(4) Uani d . 1 . O
 O9  .01472(11)  -.2336(2)  .68298(11)  .0445(4) Uani d . 1 . O
 C2  .2905(2)  -.0276(3)  .7398(2)  .0548(8) Uani d . 1 . C
 H2A  .3447(2)  -.0280(3)  .7836(2)  .051(2) Uiso calc R 1 . H
 H2B  .2998(2)  .0169(3)  .6929(2)  .051(2) Uiso calc R 1 . H
 C4  .2053(2)  -.0433(2)  .8635(2)  .0432(6) Uani d . 1 . C
 H4  .1993(2)  -.1275(2)  .8433(2)  .051(2) Uiso calc R 1 . H
 C5  .1228(2)  -.0098(3)  .8856(2)  .0482(7) Uani d . 1 . C
 H5A  .1244(2)  -.0462(3)  .9389(2)  .051(2) Uiso calc R 1 . H
 H5B  .1208(2)  .0778(3)  .8918(2)  .051(2) Uiso calc R 1 . H
 C6  .0411(2)  -.0512(2)  .8206(2)  .0413(6) Uani d . 1 . C
 H6  .0442(2)  -.0257(2)  .7653(2)  .051(2) Uiso calc R 1 . H
 C8  -.0144(2)  -.2372(2)  .7545(2)  .0445(6) Uani d . 1 . C
 H8A  -.0700(2)  -.1972(2)  .7424(2)  .051(2) Uiso calc R 1 . H
 H8B  -.0224(2)  -.3214(2)  .7681(2)  .051(2) Uiso calc R 1 . H
 C10  .0788(2)  -.3230(2)  .6813(2)  .0413(6) Uani d . 1 . C
 H10  .1244(2)  -.3217(2)  .7344(2)  .051(2) Uiso calc R 1 . H
 C11  .1157(2)  -.2841(2)  .6108(2)  .0458(6) Uani d . 1 . C
 H11A  .0691(2)  -.2793(2)  .5594(2)  .051(2) Uiso calc R 1 . H
 H11B  .1555(2)  -.3461(2)  .6034(2)  .051(2) Uiso calc R 1 . H
 C12  .1625(2)  -.1616(2)  .6258(2)  .0447(6) Uani d . 1 . C
 H12  .1269(2)  -.1047(2)  .6469(2)  .051(2) Uiso calc R 1 . H
 C41  .2855(2)  -.0366(3)  .9367(2)  .0473(7) Uani d . 1 . C
 C42  .3322(2)  -.1411(3)  .9642(2)  .0707(9) Uani d . 1 . C
 H42  .3144(2)  -.2144(3)  .9369(2)  .097(3) Uiso calc R 1 . H
 C43  .4052(3)  -.1386(5) 1.0320(3)  .0960(13) Uani d . 1 . C
 H43  .4366(3)  -.2094(5) 1.0493(3)  .097(3) Uiso calc R 1 . H
 C44  .4307(3)  -.0324(5) 1.0731(3)  .0968(14) Uani d . 1 . C
 H44  .4790(3)  -.0307(5) 1.1192(3)  .097(3) Uiso calc R 1 . H
 C45  .3855(3)  .0718(4) 1.0468(2)  .0860(12) Uani d . 1 . C
 H45  .4034(3)  .1444(4) 1.0750(2)  .097(3) Uiso calc R 1 . H
 C46  .3131(2)  .0704(3)  .9782(2)  .0644(9) Uani d . 1 . C
 H46  .2831(2)  .1422(3)  .9603(2)  .097(3) Uiso calc R 1 . H
 C61  -.0392(2)  .0028(2)  .8357(2)  .0426(6) Uani d . 1 . C
 C62  -.0608(2)  .1214(3)  .8128(2)  .0681(9) Uani d . 1 . C
 H62  -.0262(2)  .1669(3)  .7880(2)  .097(3) Uiso calc R 1 . H
 C63  -.1338(3)  .1735(4)  .8263(3)  .0868(12) Uani d . 1 . C
 H63  -.1471(3)  .2542(4)  .8114(3)  .097(3) Uiso calc R 1 . H
 C64  -.1859(2)  .1083(4)  .8609(3)  .0796(12) Uani d . 1 . C
 H64  -.2351(2)  .1437(4)  .8690(3)  .097(3) Uiso calc R 1 . H
 C65  -.1658(2)  -.0090(4)  .8837(2)  .0751(11) Uani d . 1 . C
 H65  -.2015(2)  -.0542(4)  .9073(2)  .097(3) Uiso calc R 1 . H
 C66  -.0921(2)  -.0617(3)  .8719(2)  .0580(8) Uani d . 1 . C
 H66  -.0782(2)  -.1416(3)  .8887(2)  .097(3) Uiso calc R 1 . H
 C101  .0409(2)  -.4494(2)  .6655(2)  .0449(6) Uani d . 1 . C
 C102  -.0428(2)  -.4682(3)  .6160(2)  .0570(8) Uani d . 1 . C
 H102  -.0771(2)  -.4016(3)  .5938(2)  .097(3) Uiso calc R 1 . H
 C103  -.0761(2)  -.5844(3)  .5989(2)  .0687(9) Uani d . 1 . C
 H103  -.1324(2)  -.5950(3)  .5659(2)  .097(3) Uiso calc R 1 . H
 C104  -.0271(3)  -.6825(3)  .6302(2)  .0783(11) Uani d . 1 . C
 H104  -.0495(3)  -.7605(3)  .6186(2)  .097(3) Uiso calc R 1 . H
 C105  .0554(3)  -.6662(3)  .6787(3)  .0859(12) Uani d . 1 . C
 H105  .0893(3)  -.7336(3)  .7000(3)  .097(3) Uiso calc R 1 . H
 C106  .0897(2)  -.5492(3)  .6969(2)  .0673(9) Uani d . 1 . C
 H106  .1459(2)  -.5393(3)  .7304(2)  .097(3) Uiso calc R 1 . H
 C121  .1753(2)  -.1086(3)  .5466(2)  .0495(7) Uani d . 1 . C
 C122  .2300(2)  -.1605(3)  .5058(2)  .0629(8) Uani d . 1 . C
 H122  .2631(2)  -.2276(3)  .5292(2)  .097(3) Uiso calc R 1 . H
 C123  .2361(3)  -.1139(4)  .4307(2)  .0821(11) Uani d . 1 . C
 H123  .2727(3)  -.1506(4)  .4038(2)  .097(3) Uiso calc R 1 . H
 C124  .1893(3)  -.0152(4)  .3961(3)  .0896(13) Uani d . 1 . C
 H124  .1937(3)  .0157(4)  .3456(3)  .097(3) Uiso calc R 1 . H
 C125  .1358(3)  .0385(4)  .4354(3)  .0894(13) Uani d . 1 . C
 H125  .1037(3)  .1063(4)  .4117(3)  .097(3) Uiso calc R 1 . H
 C126  .1289(2)  -.0074(3)  .5109(2)  .0695(9) Uani d . 1 . C
 H126  .0926(2)  .0306(3)  .5376(2)  .097(3) 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  .0394(4)  .0585(5)  .0522(4)  .0069(3)  .0076(3)  -.0026(4)
 S3  .0525(4)  .0452(4)  .0579(5)  -.0054(3)  .0155(3)  .0002(3)
 O7  .0393(9)  .0396(10)  .0495(11)  .0011(8)  .0089(8)  -.0027(9)
 O9  .0443(10)  .0405(10)  .0490(11)  .0033(8)  .0134(8)  -.0031(8)
 C2  .0404(15)  .065(2)  .059(2)  -.0113(14)  .0142(13)  -.005(2)
 C4  .0426(14)  .0375(14)  .050(2)  -.0063(11)  .0139(12)  -.0072(12)
 C5  .0434(14)  .049(2)  .052(2)  -.0059(13)  .0132(12)  -.0116(13)
 C6  .0431(14)  .0388(14)  .0439(15)  -.0015(12)  .0155(11)  -.0021(11)
 C8  .0373(13)  .0402(15)  .059(2)  -.0089(11)  .0190(12)  -.0088(13)
 C10  .0395(13)  .0415(14)  .0410(14)  .0025(11)  .0081(10)  -.0042(12)
 C11  .0435(14)  .0454(15)  .0484(15)  -.0043(12)  .0128(12)  -.0053(12)
 C12  .0388(13)  .046(2)  .048(2)  .0032(12)  .0113(11)  -.0005(12)
 C41  .0419(14)  .050(2)  .050(2)  -.0042(12)  .0129(12)  -.0038(13)
 C42  .066(2)  .061(2)  .077(2)  .000(2)  .005(2)  .001(2)
 C43  .073(3)  .099(3)  .097(3)  .012(2)  -.006(2)  .022(3)
 C44  .061(2)  .137(4)  .073(3)  -.010(3)  -.012(2)  .004(3)
 C45  .073(2)  .101(3)  .073(3)  -.027(2)  .003(2)  -.028(2)
 C46  .061(2)  .060(2)  .067(2)  -.006(2)  .012(2)  -.014(2)
 C61  .0415(14)  .0421(14)  .0422(14)  .0032(12)  .0085(11)  -.0057(12)
 C62  .065(2)  .051(2)  .091(3)  .007(2)  .026(2)  .004(2)
 C63  .076(3)  .063(2)  .115(3)  .028(2)  .017(2)  -.005(2)
 C64  .052(2)  .087(3)  .101(3)  .014(2)  .024(2)  -.036(2)
 C65  .063(2)  .093(3)  .083(3)  -.006(2)  .041(2)  -.024(2)
 C66  .060(2)  .058(2)  .066(2)  .003(2)  .034(2)  -.006(2)
 C101  .0489(15)  .0425(15)  .0438(15)  .0017(12)  .0138(12)  .0006(12)
 C102  .056(2)  .050(2)  .062(2)  -.0017(14)  .0116(15)  -.0137(14)
 C103  .071(2)  .070(2)  .066(2)  -.018(2)  .020(2)  -.024(2)
 C104  .110(3)  .052(2)  .079(3)  -.018(2)  .037(2)  -.008(2)
 C105  .117(3)  .045(2)  .099(3)  .019(2)  .036(3)  .019(2)
 C106  .070(2)  .049(2)  .080(2)  .005(2)  .016(2)  .012(2)
 C121  .0398(14)  .049(2)  .055(2)  -.0085(13)  .0055(13)  .0019(14)
 C122  .059(2)  .069(2)  .061(2)  -.003(2)  .019(2)  .005(2)
 C123  .082(3)  .108(3)  .063(2)  -.026(2)  .031(2)  .000(2)
 C124  .096(3)  .098(3)  .064(2)  -.033(3)  .006(2)  .024(2)
 C125  .091(3)  .080(3)  .083(3)  -.003(2)  .002(2)  .032(2)
 C126  .065(2)  .064(2)  .073(2)  .005(2)  .009(2)  .017(2)
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 C2 . 1.804(3) y
 S1 C12 . 1.822(3) y
 S3 C2 . 1.796(3) y
 S3 C4 . 1.823(3) y
 O7 C8 . 1.403(3) y
 O7 C6 . 1.430(3) y
 O9 C8 . 1.404(3) y
 O9 C10 . 1.434(3) y
 C4 C41 . 1.512(4) ?
 C4 C5 . 1.527(4) y
 C5 C6 . 1.524(4) y
 C6 C61 . 1.514(4) ?
 C10 C101 . 1.511(4) ?
 C10 C11 . 1.523(4) y
 C11 C12 . 1.530(4) y
 C12 C121 . 1.513(4) ?
 C41 C42 . 1.381(4) ?
 C41 C46 . 1.374(4) ?
 C42 C43 . 1.385(5) ?
 C43 C44 . 1.358(6) ?
 C44 C45 . 1.362(6) ?
 C45 C46 . 1.388(5) ?
 C61 C62 . 1.376(4) ?
 C61 C66 . 1.375(4) ?
 C62 C63 . 1.388(5) ?
 C63 C64 . 1.353(6) ?
 C64 C65 . 1.358(5) ?
 C65 C66 . 1.389(4) ?
 C101 C102 . 1.388(4) ?
 C101 C106 . 1.367(4) ?
 C102 C103 . 1.384(4) ?
 C103 C104 . 1.353(5) ?
 C104 C105 . 1.363(5) ?
 C105 C106 . 1.400(5) ?
 C121 C122 . 1.384(4) ?
 C121 C126 . 1.380(4) ?
 C122 C123 . 1.383(5) ?
 C123 C124 . 1.356(6) ?
 C124 C125 . 1.360(6) ?
 C125 C126 . 1.391(6) ?