#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012852.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_2012852
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o480
_journal_page_last  o484
_publ_section_title
;
Four bis(1-chloro-2,2,4,4-tetramethyl-3-oxocyclobutan-1-yl)oligosulfanes
;
loop_
_publ_author_name
  'Linden, Anthony'
  'Majchrzak, Agnieszka'
  'Cavegn, Jovita'
  'Mloston, Grzegorz'
  'Heimgartner, Heinz'
_chemical_formula_moiety  'C16 H24 Cl2 O2 S4'
_chemical_formula_sum  'C16 H24 Cl2 O2 S4'
_chemical_formula_weight  447.51
_chemical_melting_point  .405E-305
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  11.13720(10)
_cell_length_b  13.08430(10)
_cell_length_c  16.3379(2)
_cell_angle_alpha  71.8478(5)
_cell_angle_beta  89.8055(5)
_cell_angle_gamma  73.5431(5)
_cell_volume  2160.20(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  253.0(10)
_exptl_crystal_density_diffrn  1.376
_diffrn_ambient_temperature  253.0(10)
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
  Cl1 0.60123(4) 0.27674(4) 0.08168(4) 0.05255(13) Uani d . 1 . . Cl
  Cl2 0.89837(4) -0.26835(4) 0.22743(3) 0.05085(12) Uani d . 1 . . Cl
  S1 0.56483(4) 0.10689(4) 0.01143(3) 0.04517(12) Uani d . 1 . . S
  S2 0.66408(5) -0.00384(4) 0.12373(4) 0.05424(14) Uani d . 1 . . S
  S3 0.84544(5) 0.00729(4) 0.11382(4) 0.05064(13) Uani d . 1 . . S
  S4 0.93563(4) -0.11413(4) 0.06302(3) 0.04337(12) Uani d . 1 . . S
  O1 0.17854(16) 0.3565(2) 0.01191(17) 0.1224(9) Uani d . 1 . . O
  O2 1.31772(15) -0.37814(19) 0.19871(14) 0.0945(7) Uani d . 1 . . O
  C1 0.48584(15) 0.23044(13) 0.04065(11) 0.0343(3) Uani d . 1 . . C
  C2 0.39258(17) 0.32410(15) -0.03731(12) 0.0418(4) Uani d . 1 . . C
  C3 0.28888(18) 0.31110(19) 0.02201(15) 0.0580(5) Uani d . 1 . . C
  C4 0.37223(18) 0.22151(17) 0.09875(13) 0.0474(4) Uani d . 1 . . C
  C5 0.4078(2) 0.44162(17) -0.06262(18) 0.0703(7) Uani d . 1 . . C
  H51 0.3373 0.4942 -0.1017 0.105 Uiso calc R 1 . . H
  H52 0.4839 0.4419 -0.0904 0.105 Uiso calc R 1 . . H
  H53 0.4118 0.4629 -0.0117 0.105 Uiso calc R 1 . . H
  C6 0.3788(3) 0.2939(2) -0.11876(15) 0.0726(7) Uani d . 1 . . C
  H61 0.3696 0.2196 -0.1032 0.109 Uiso calc R 1 . . H
  H62 0.4521 0.2959 -0.1495 0.109 Uiso calc R 1 . . H
  H63 0.3058 0.3471 -0.1550 0.109 Uiso calc R 1 . . H
  C7 0.3726(3) 0.2580(3) 0.17796(18) 0.0877(9) Uani d . 1 . . C
  H71 0.3933 0.3276 0.1630 0.132 Uiso calc R 1 . . H
  H72 0.4340 0.2012 0.2221 0.132 Uiso calc R 1 . . H
  H73 0.2909 0.2684 0.1990 0.132 Uiso calc R 1 . . H
  C8 0.3372(3) 0.1111(2) 0.1199(2) 0.0826(8) Uani d . 1 . . C
  H81 0.2537 0.1226 0.1380 0.124 Uiso calc R 1 . . H
  H82 0.3956 0.0536 0.1656 0.124 Uiso calc R 1 . . H
  H83 0.3406 0.0882 0.0693 0.124 Uiso calc R 1 . . H
  C9 1.01452(15) -0.23266(13) 0.15743(10) 0.0348(3) Uani d . 1 . . C
  C10 1.13192(17) -0.22354(16) 0.20647(11) 0.0425(4) Uani d . 1 . . C
  C11 1.20871(18) -0.32457(18) 0.18258(13) 0.0520(5) Uani d . 1 . . C
  C12 1.10139(17) -0.33522(15) 0.13192(12) 0.0424(4) Uani d . 1 . . C
  C13 1.1754(2) -0.1200(2) 0.16386(17) 0.0670(6) Uani d . 1 . . C
  H131 1.2586 -0.1323 0.1883 0.101 Uiso calc R 1 . . H
  H132 1.1188 -0.0554 0.1738 0.101 Uiso calc R 1 . . H
  H133 1.1762 -0.1074 0.1028 0.101 Uiso calc R 1 . . H
  C14 1.1296(2) -0.2448(2) 0.30343(13) 0.0623(6) Uani d . 1 . . C
  H141 1.1035 -0.3106 0.3295 0.094 Uiso calc R 1 . . H
  H142 1.0717 -0.1810 0.3136 0.094 Uiso calc R 1 . . H
  H143 1.2122 -0.2560 0.3283 0.094 Uiso calc R 1 . . H
  C15 1.1186(2) -0.3129(2) 0.03568(14) 0.0623(6) Uani d . 1 . . C
  H151 1.1399 -0.2438 0.0127 0.093 Uiso calc R 1 . . H
  H152 1.0419 -0.3068 0.0055 0.093 Uiso calc R 1 . . H
  H153 1.1850 -0.3739 0.0284 0.093 Uiso calc R 1 . . H
  C16 1.0748(3) -0.44772(17) 0.16906(19) 0.0729(7) Uani d . 1 . . C
  H161 1.1406 -0.5056 0.1574 0.109 Uiso calc R 1 . . H
  H162 0.9958 -0.4435 0.1428 0.109 Uiso calc R 1 . . H
  H163 1.0714 -0.4651 0.2304 0.109 Uiso calc R 1 . . H
  Cl21 0.71636(4) 0.26896(4) 0.27609(3) 0.05166(13) Uani d . 1 . . Cl
  Cl22 0.78294(4) -0.27841(4) 0.41765(3) 0.05102(12) Uani d . 1 . . Cl
  S21 0.86092(4) 0.10730(4) 0.43601(3) 0.04429(12) Uani d . 1 . . S
  S22 0.84084(5) -0.01087(4) 0.38475(4) 0.05559(14) Uani d . 1 . . S
  S23 0.65176(5) 0.00070(4) 0.38499(4) 0.05233(13) Uani d . 1 . . S
  S24 0.63673(4) -0.11695(4) 0.49701(3) 0.04265(11) Uani d . 1 . . S
  O21 1.10527(14) 0.32566(15) 0.33197(12) 0.0692(4) Uani d . 1 . . O
  O22 0.41045(16) -0.35990(16) 0.50155(14) 0.0829(6) Uani d . 1 . . O
  C21 0.86012(15) 0.22684(13) 0.34193(10) 0.0335(3) Uani d . 1 . . C
  C22 0.88989(16) 0.32241(14) 0.37163(11) 0.0388(4) Uani d . 1 . . C
  C23 1.01325(17) 0.29567(15) 0.33082(12) 0.0431(4) Uani d . 1 . . C
  C24 0.98270(17) 0.21408(16) 0.29156(12) 0.0426(4) Uani d . 1 . . C
  C25 0.8050(2) 0.44140(16) 0.32573(17) 0.0616(6) Uani d . 1 . . C
  H251 0.8398 0.4948 0.3381 0.092 Uiso calc R 1 . . H
  H252 0.7228 0.4495 0.3457 0.092 Uiso calc R 1 . . H
  H253 0.7991 0.4548 0.2645 0.092 Uiso calc R 1 . . H
  C26 0.9064(2) 0.30321(19) 0.46888(13) 0.0551(5) Uani d . 1 . . C
  H261 0.9651 0.2304 0.4970 0.083 Uiso calc R 1 . . H
  H262 0.8268 0.3068 0.4924 0.083 Uiso calc R 1 . . H
  H263 0.9377 0.3604 0.4781 0.083 Uiso calc R 1 . . H
  C27 0.9598(3) 0.2629(3) 0.19300(14) 0.0734(7) Uani d . 1 . . C
  H271 0.8985 0.3359 0.1769 0.110 Uiso calc R 1 . . H
  H272 0.9293 0.2139 0.1712 0.110 Uiso calc R 1 . . H
  H273 1.0371 0.2698 0.1691 0.110 Uiso calc R 1 . . H
  C28 1.0834(2) 0.09960(19) 0.31916(19) 0.0715(7) Uani d . 1 . . C
  H281 1.1611 0.1084 0.2969 0.107 Uiso calc R 1 . . H
  H282 1.0571 0.0489 0.2968 0.107 Uiso calc R 1 . . H
  H283 1.0954 0.0696 0.3812 0.107 Uiso calc R 1 . . H
  C29 0.63905(15) -0.23808(13) 0.46431(11) 0.0340(3) Uani d . 1 . . C
  C30 0.51717(17) -0.22879(16) 0.40883(12) 0.0439(4) Uani d . 1 . . C
  C31 0.49517(17) -0.31893(16) 0.48724(14) 0.0470(4) Uani d . 1 . . C
  C32 0.61360(16) -0.33608(14) 0.54180(11) 0.0377(4) Uani d . 1 . . C
  C33 0.4107(2) -0.11863(19) 0.38679(18) 0.0671(6) Uani d . 1 . . C
  H331 0.3349 -0.1297 0.3683 0.101 Uiso calc R 1 . . H
  H332 0.4323 -0.0618 0.3412 0.101 Uiso calc R 1 . . H
  H333 0.3978 -0.0951 0.4371 0.101 Uiso calc R 1 . . H
  C34 0.5400(3) -0.2676(3) 0.32983(17) 0.0788(8) Uani d . 1 . . C
  H341 0.6042 -0.3389 0.3455 0.118 Uiso calc R 1 . . H
  H342 0.5665 -0.2130 0.2853 0.118 Uiso calc R 1 . . H
  H343 0.4636 -0.2753 0.3090 0.118 Uiso calc R 1 . . H
  C35 0.5875(2) -0.31263(19) 0.62719(13) 0.0536(5) Uani d . 1 . . C
  H351 0.5214 -0.2432 0.6167 0.080 Uiso calc R 1 . . H
  H352 0.6623 -0.3069 0.6521 0.080 Uiso calc R 1 . . H
  H353 0.5625 -0.3731 0.6664 0.080 Uiso calc R 1 . . H
  C36 0.7068(2) -0.45262(16) 0.55966(16) 0.0575(5) Uani d . 1 . . C
  H361 0.6748 -0.5076 0.5996 0.086 Uiso calc R 1 . . H
  H362 0.7858 -0.4543 0.5841 0.086 Uiso calc R 1 . . H
  H363 0.7185 -0.4695 0.5065 0.086 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
  Cl1 0.0469(3) 0.0473(2) 0.0673(3) -0.0135(2) -0.0153(2) -0.0240(2)
  Cl2 0.0437(2) 0.0562(3) 0.0471(2) -0.0174(2) 0.0174(2) -0.0069(2)
  S1 0.0414(2) 0.0395(2) 0.0580(3) -0.00590(18) 0.0044(2) -0.0260(2)
  S2 0.0424(3) 0.0353(2) 0.0712(3) -0.00456(19) 0.0114(2) -0.0045(2)
  S3 0.0418(2) 0.0357(2) 0.0686(3) -0.00658(19) 0.0008(2) -0.0133(2)
  S4 0.0400(2) 0.0396(2) 0.0368(2) -0.00300(18) 0.00100(18) -0.00131(17)
  O1 0.0365(9) 0.157(2) 0.1247(19) 0.0091(11) 0.0002(10) -0.0116(17)
  O2 0.0406(8) 0.1137(16) 0.1145(16) 0.0145(9) -0.0085(9) -0.0503(13)
  C1 0.0340(8) 0.0317(8) 0.0396(8) -0.0075(6) -0.0006(7) -0.0169(7)
  C2 0.0409(9) 0.0379(9) 0.0442(9) -0.0079(7) -0.0094(7) -0.0131(7)
  C3 0.0347(10) 0.0636(13) 0.0720(14) -0.0055(9) -0.0024(9) -0.0248(11)
  C4 0.0413(9) 0.0500(10) 0.0512(11) -0.0082(8) 0.0108(8) -0.0220(9)
  C5 0.0737(15) 0.0382(11) 0.0850(17) -0.0130(10) -0.0269(13) -0.0036(11)
  C6 0.0919(18) 0.0664(14) 0.0528(13) -0.0107(13) -0.0253(12) -0.0212(11)
  C7 0.0714(16) 0.135(3) 0.0709(16) -0.0168(17) 0.0218(13) -0.0654(18)
  C8 0.0723(16) 0.0681(16) 0.114(2) -0.0333(13) 0.0504(16) -0.0277(15)
  C9 0.0327(8) 0.0341(8) 0.0308(7) -0.0082(6) 0.0062(6) -0.0028(6)
  C10 0.0376(9) 0.0464(10) 0.0387(9) -0.0125(7) -0.0004(7) -0.0069(7)
  C11 0.0375(9) 0.0558(11) 0.0490(11) -0.0018(8) 0.0033(8) -0.0090(9)
  C12 0.0417(9) 0.0359(9) 0.0420(9) -0.0055(7) 0.0079(7) -0.0077(7)
  C13 0.0575(13) 0.0668(14) 0.0740(15) -0.0328(11) -0.0081(11) -0.0057(12)
  C14 0.0646(14) 0.0743(15) 0.0437(11) -0.0168(11) -0.0045(10) -0.0165(10)
  C15 0.0666(14) 0.0651(13) 0.0503(11) -0.0059(11) 0.0164(10) -0.0242(10)
  C16 0.0795(16) 0.0354(10) 0.0953(19) -0.0125(10) 0.0229(14) -0.0137(11)
  Cl21 0.0417(2) 0.0611(3) 0.0467(2) -0.0195(2) -0.01057(19) -0.0061(2)
  Cl22 0.0413(2) 0.0602(3) 0.0593(3) -0.0160(2) 0.0225(2) -0.0293(2)
  S21 0.0460(2) 0.0407(2) 0.0400(2) -0.01731(19) 0.00370(19) -0.00060(18)
  S22 0.0479(3) 0.0388(2) 0.0826(4) -0.0179(2) 0.0207(3) -0.0189(2)
  S23 0.0466(3) 0.0393(2) 0.0653(3) -0.0165(2) 0.0033(2) -0.0055(2)
  S24 0.0485(3) 0.0383(2) 0.0513(3) -0.02035(19) 0.0137(2) -0.02189(19)
  O21 0.0495(8) 0.0782(11) 0.0864(11) -0.0385(8) 0.0095(8) -0.0178(9)
  O22 0.0601(10) 0.0906(13) 0.1084(14) -0.0508(10) 0.0003(10) -0.0210(11)
  C21 0.0308(7) 0.0354(8) 0.0312(7) -0.0110(6) -0.0009(6) -0.0054(6)
  C22 0.0366(8) 0.0362(8) 0.0429(9) -0.0128(7) 0.0006(7) -0.0101(7)
  C23 0.0371(9) 0.0423(9) 0.0436(9) -0.0160(7) -0.0002(7) -0.0013(7)
  C24 0.0381(9) 0.0477(10) 0.0413(9) -0.0154(8) 0.0110(7) -0.0113(8)
  C25 0.0617(13) 0.0354(10) 0.0799(15) -0.0083(9) -0.0055(11) -0.0133(10)
  C26 0.0573(12) 0.0679(13) 0.0503(11) -0.0235(10) 0.0036(9) -0.0290(10)
  C27 0.0782(16) 0.109(2) 0.0406(11) -0.0441(15) 0.0206(11) -0.0205(12)
  C28 0.0534(13) 0.0551(13) 0.1012(19) -0.0112(10) 0.0349(13) -0.0233(13)
  C29 0.0322(8) 0.0356(8) 0.0393(8) -0.0114(6) 0.0100(6) -0.0183(7)
  C30 0.0386(9) 0.0501(10) 0.0470(10) -0.0117(8) 0.0001(8) -0.0228(8)
  C31 0.0389(9) 0.0474(10) 0.0641(12) -0.0190(8) 0.0055(9) -0.0255(9)
  C32 0.0368(8) 0.0367(8) 0.0444(9) -0.0162(7) 0.0087(7) -0.0150(7)
  C33 0.0448(11) 0.0580(13) 0.0910(17) -0.0071(10) -0.0153(11) -0.0211(12)
  C34 0.0703(16) 0.121(2) 0.0684(15) -0.0312(15) 0.0041(12) -0.0609(16)
  C35 0.0619(12) 0.0618(12) 0.0455(10) -0.0295(10) 0.0202(9) -0.0193(9)
  C36 0.0548(12) 0.0375(10) 0.0741(14) -0.0110(9) 0.0052(11) -0.0122(9)
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
  Cl1 C1 . 1.7799(16) yes
  Cl2 C9 . 1.7885(16) yes
  S1 C1 . 1.8131(16) yes
  S1 S2 . 2.0341(7) yes
  S2 S3 . 2.0680(7) yes
  S3 S4 . 2.0332(7) yes
  S4 C9 . 1.8174(16) yes
  O1 C3 . 1.190(3) ?
  O2 C11 . 1.200(2) ?
  C1 C2 . 1.587(2) yes
  C1 C4 . 1.588(3) yes
  C2 C3 . 1.518(3) ?
  C2 C6 . 1.521(3) ?
  C2 C5 . 1.522(3) ?
  C3 C4 . 1.511(3) ?
  C4 C7 . 1.513(3) ?
  C4 C8 . 1.538(3) ?
  C5 H51 . 0.9600 ?
  C5 H52 . 0.9600 ?
  C5 H53 . 0.9600 ?
  C6 H61 . 0.9600 ?
  C6 H62 . 0.9600 ?
  C6 H63 . 0.9600 ?
  C7 H71 . 0.9600 ?
  C7 H72 . 0.9600 ?
  C7 H73 . 0.9600 ?
  C8 H81 . 0.9600 ?
  C8 H82 . 0.9600 ?
  C8 H83 . 0.9600 ?
  C9 C10 . 1.588(2) yes
  C9 C12 . 1.588(2) yes
  C10 C11 . 1.520(3) ?
  C10 C14 . 1.522(3) ?
  C10 C13 . 1.528(3) ?
  C11 C12 . 1.518(3) ?
  C12 C16 . 1.520(3) ?
  C12 C15 . 1.529(3) ?
  C13 H131 . 0.9600 ?
  C13 H132 . 0.9600 ?
  C13 H133 . 0.9600 ?
  C14 H141 . 0.9600 ?
  C14 H142 . 0.9600 ?
  C14 H143 . 0.9600 ?
  C15 H151 . 0.9600 ?
  C15 H152 . 0.9600 ?
  C15 H153 . 0.9600 ?
  C16 H161 . 0.9600 ?
  C16 H162 . 0.9600 ?
  C16 H163 . 0.9600 ?
  Cl21 C21 . 1.7796(16) yes
  Cl22 C29 . 1.7863(16) yes
  S21 C21 . 1.8176(16) yes
  S21 S22 . 2.0361(7) yes
  S22 S23 . 2.0681(7) yes
  S23 S24 . 2.0336(7) yes
  S24 C29 . 1.8172(16) yes
  O21 C23 . 1.199(2) ?
  O22 C31 . 1.200(2) ?
  C21 C22 . 1.588(2) yes
  C21 C24 . 1.587(2) yes
  C22 C23 . 1.524(3) ?
  C22 C25 . 1.524(3) ?
  C22 C26 . 1.532(3) ?
  C23 C24 . 1.517(3) ?
  C24 C27 . 1.528(3) ?
  C24 C28 . 1.528(3) ?
  C25 H251 . 0.9600 ?
  C25 H252 . 0.9600 ?
  C25 H253 . 0.9600 ?
  C26 H261 . 0.9600 ?
  C26 H262 . 0.9600 ?
  C26 H263 . 0.9600 ?
  C27 H271 . 0.9600 ?
  C27 H272 . 0.9600 ?
  C27 H273 . 0.9600 ?
  C28 H281 . 0.9600 ?
  C28 H282 . 0.9600 ?
  C28 H283 . 0.9600 ?
  C29 C30 . 1.589(2) yes
  C29 C32 . 1.587(2) yes
  C30 C31 . 1.521(3) ?
  C30 C34 . 1.523(3) ?
  C30 C33 . 1.525(3) ?
  C31 C32 . 1.517(2) ?
  C32 C36 . 1.522(3) ?
  C32 C35 . 1.529(3) ?
  C33 H331 . 0.9600 ?
  C33 H332 . 0.9600 ?
  C33 H333 . 0.9600 ?
  C34 H341 . 0.9600 ?
  C34 H342 . 0.9600 ?
  C34 H343 . 0.9600 ?
  C35 H351 . 0.9600 ?
  C35 H352 . 0.9600 ?
  C35 H353 . 0.9600 ?
  C36 H361 . 0.9600 ?
  C36 H362 . 0.9600 ?
  C36 H363 . 0.9600 ?
_cod_database_code 2012852