#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202381.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_2202381
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1677
_journal_page_last  o1679
_publ_section_title
;
9,17-Dioxa-1,3-dithiatetracyclo[18.2.2.2^23,24^.1^25^]heptacosan-5,7,
11,13,15-(25),18,20,23,26-nonene
;
loop_
_publ_author_name
  'P. G. Aravindan'
  'D. Velmurugan'
  'M. Dhanasekaran'
  'P. Rajakumar'
_chemical_formula_moiety  'C23 H22 O2 S2'
_chemical_formula_sum  'C23 H22 O2 S2'
_chemical_formula_weight  394.53
_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  9.995(5)
_cell_length_b  10.372(7)
_cell_length_c  10.508(5)
_cell_angle_alpha  101.84(5)
_cell_angle_beta  91.14(5)
_cell_angle_gamma  109.01(5)
_cell_volume  1003.5(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.306
_diffrn_ambient_temperature  293(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 -0.37039(5) -0.18755(6) 0.59690(6) 0.06067(18) Uani d . 1 . . S
  S2 -0.21438(6) -0.38690(6) 0.52576(5) 0.05563(17) Uani d . 1 . . S
  O1 0.08204(13) 0.39596(13) 0.97943(12) 0.0515(3) Uani d . 1 . . O
  O2 0.42171(14) 0.02889(15) 0.82650(17) 0.0660(4) Uani d . 1 . . O
  C1 0.33671(18) 0.33670(19) 0.93297(18) 0.0441(4) Uani d . 1 . . C
  H1 0.2881 0.3051 1.0013 0.053 Uiso calc R 1 . . H
  C2 0.43220(18) 0.27419(19) 0.87843(18) 0.0437(4) Uani d . 1 . . C
  C3 0.50688(19) 0.3252(2) 0.77861(19) 0.0510(5) Uani d . 1 . . C
  H3 0.5712 0.2850 0.7402 0.061 Uiso calc R 1 . . H
  C4 0.4858(2) 0.4351(2) 0.7366(2) 0.0547(5) Uani d . 1 . . C
  H4 0.5376 0.4701 0.6713 0.066 Uiso calc R 1 . . H
  C5 0.3879(2) 0.4939(2) 0.79078(19) 0.0509(5) Uani d . 1 . . C
  H5 0.3736 0.5672 0.7608 0.061 Uiso calc R 1 . . H
  C6 0.31161(18) 0.44420(18) 0.88901(18) 0.0429(4) Uani d . 1 . . C
  C7 0.2003(2) 0.5014(2) 0.9476(2) 0.0535(5) Uani d . 1 . . C
  H7A 0.2430 0.5730 1.0260 0.064 Uiso calc R 1 . . H
  H7B 0.1672 0.5450 0.8861 0.064 Uiso calc R 1 . . H
  C8 -0.01096(18) 0.30194(19) 0.87890(17) 0.0423(4) Uani d . 1 . . C
  C9 -0.0037(2) 0.3030(2) 0.74767(18) 0.0496(5) Uani d . 1 . . C
  H9 0.0700 0.3705 0.7209 0.060 Uiso calc R 1 . . H
  C10 -0.1075(2) 0.2025(2) 0.65635(18) 0.0514(5) Uani d . 1 . . C
  H10 -0.1023 0.2042 0.5684 0.062 Uiso calc R 1 . . H
  C11 -0.21866(18) 0.0995(2) 0.69210(17) 0.0438(4) Uani d . 1 . . C
  C12 -0.22253(19) 0.1004(2) 0.82433(18) 0.0471(4) Uani d . 1 . . C
  H12 -0.2955 0.0324 0.8513 0.057 Uiso calc R 1 . . H
  C13 -0.12109(19) 0.1994(2) 0.91630(17) 0.0453(4) Uani d . 1 . . C
  H13 -0.1264 0.1976 1.0042 0.054 Uiso calc R 1 . . H
  C14 -0.3349(2) -0.0058(2) 0.5931(2) 0.0569(5) Uani d . 1 . . C
  H14A -0.3098 0.0063 0.5065 0.068 Uiso calc R 1 . . H
  H14B -0.4220 0.0153 0.6066 0.068 Uiso calc R 1 . . H
  C15 -0.22261(19) -0.2196(2) 0.51659(19) 0.0513(5) Uani d . 1 . . C
  H15A -0.2325 -0.2152 0.4257 0.062 Uiso calc R 1 . . H
  H15B -0.1348 -0.1473 0.5574 0.062 Uiso calc R 1 . . H
  C16 -0.1411(2) -0.3537(2) 0.69394(19) 0.0580(5) Uani d . 1 . . C
  H16A -0.2039 -0.3215 0.7516 0.070 Uiso calc R 1 . . H
  H16B -0.1392 -0.4411 0.7121 0.070 Uiso calc R 1 . . H
  C17 0.0065(2) -0.2474(2) 0.72490(18) 0.0478(5) Uani d . 1 . . C
  C18 0.1248(2) -0.2841(2) 0.6884(2) 0.0525(5) Uani d . 1 . . C
  H18 0.1121 -0.3740 0.6407 0.063 Uiso calc R 1 . . H
  C19 0.2608(2) -0.1888(2) 0.7222(2) 0.0528(5) Uani d . 1 . . C
  H19 0.3386 -0.2152 0.6971 0.063 Uiso calc R 1 . . H
  C20 0.28187(19) -0.0548(2) 0.7930(2) 0.0496(5) Uani d . 1 . . C
  C21 0.1649(2) -0.0150(2) 0.8249(2) 0.0563(5) Uani d . 1 . . C
  H21 0.1771 0.0760 0.8691 0.068 Uiso calc R 1 . . H
  C22 0.0292(2) -0.1125(2) 0.7901(2) 0.0532(5) Uani d . 1 . . C
  H22 -0.0488 -0.0852 0.8119 0.064 Uiso calc R 1 . . H
  C23 0.4525(2) 0.1549(2) 0.9260(2) 0.0580(5) Uani d . 1 . . C
  H23A 0.5501 0.1827 0.9628 0.070 Uiso calc R 1 . . H
  H23B 0.3916 0.1356 0.9954 0.070 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 0.0414(3) 0.0625(4) 0.0653(4) 0.0087(2) 0.0102(2) 0.0002(3)
  S2 0.0542(3) 0.0573(3) 0.0473(3) 0.0124(3) 0.0042(2) 0.0047(2)
  O1 0.0454(7) 0.0561(8) 0.0477(8) 0.0186(6) 0.0019(6) -0.0024(6)
  O2 0.0366(7) 0.0482(8) 0.1132(13) 0.0165(6) 0.0125(8) 0.0137(8)
  C1 0.0375(9) 0.0441(10) 0.0467(11) 0.0096(8) 0.0044(8) 0.0082(8)
  C2 0.0331(9) 0.0408(10) 0.0523(11) 0.0089(8) -0.0015(8) 0.0058(8)
  C3 0.0360(9) 0.0537(12) 0.0555(12) 0.0107(9) 0.0056(8) 0.0028(10)
  C4 0.0446(10) 0.0589(13) 0.0508(11) 0.0030(10) 0.0051(9) 0.0147(10)
  C5 0.0481(11) 0.0407(10) 0.0580(12) 0.0070(9) -0.0066(9) 0.0123(9)
  C6 0.0377(9) 0.0347(9) 0.0479(10) 0.0069(7) -0.0035(8) 0.0002(8)
  C7 0.0473(11) 0.0411(11) 0.0654(13) 0.0151(9) -0.0018(9) -0.0025(9)
  C8 0.0378(9) 0.0475(10) 0.0440(10) 0.0213(8) 0.0043(7) 0.0045(8)
  C9 0.0433(10) 0.0585(12) 0.0467(11) 0.0141(9) 0.0101(8) 0.0150(9)
  C10 0.0504(11) 0.0681(13) 0.0388(10) 0.0217(10) 0.0059(8) 0.0161(9)
  C11 0.0367(9) 0.0547(11) 0.0432(10) 0.0208(8) 0.0018(8) 0.0095(9)
  C12 0.0398(10) 0.0536(11) 0.0502(11) 0.0164(9) 0.0087(8) 0.0152(9)
  C13 0.0483(10) 0.0553(12) 0.0372(9) 0.0235(9) 0.0085(8) 0.0104(9)
  C14 0.0425(10) 0.0708(14) 0.0557(12) 0.0215(10) -0.0033(9) 0.0069(11)
  C15 0.0418(10) 0.0607(13) 0.0460(11) 0.0119(9) 0.0064(8) 0.0086(9)
  C16 0.0497(11) 0.0672(14) 0.0489(11) 0.0055(10) 0.0019(9) 0.0189(10)
  C17 0.0460(10) 0.0531(12) 0.0452(10) 0.0136(9) 0.0042(8) 0.0184(9)
  C18 0.0567(12) 0.0465(11) 0.0566(12) 0.0191(10) 0.0088(9) 0.0133(9)
  C19 0.0490(11) 0.0500(12) 0.0701(13) 0.0262(9) 0.0157(10) 0.0202(10)
  C20 0.0368(9) 0.0454(11) 0.0723(14) 0.0160(8) 0.0088(9) 0.0223(10)
  C21 0.0444(11) 0.0468(11) 0.0808(15) 0.0199(9) 0.0069(10) 0.0134(11)
  C22 0.0398(10) 0.0599(13) 0.0672(13) 0.0229(9) 0.0094(9) 0.0197(11)
  C23 0.0435(11) 0.0531(12) 0.0794(15) 0.0189(10) 0.0002(10) 0.0158(11)
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 C15 . 1.805(2) y
  S1 C14 . 1.810(3) y
  S2 C15 . 1.786(2) y
  S2 C16 . 1.820(2) y
  O1 C8 . 1.370(2) y
  O1 C7 . 1.425(2) y
  O2 C20 . 1.377(2) y
  O2 C23 . 1.435(3) y
  C1 C6 . 1.382(3) ?
  C1 C2 . 1.390(2) ?
  C1 H1 . 0.9300 ?
  C2 C3 . 1.393(3) ?
  C2 C23 . 1.495(3) ?
  C3 C4 . 1.377(3) ?
  C3 H3 . 0.9300 ?
  C4 C5 . 1.386(3) ?
  C4 H4 . 0.9300 ?
  C5 C6 . 1.381(3) ?
  C5 H5 . 0.9300 ?
  C6 C7 . 1.509(3) ?
  C7 H7A . 0.9700 ?
  C7 H7B . 0.9700 ?
  C8 C9 . 1.384(3) ?
  C8 C13 . 1.387(3) ?
  C9 C10 . 1.389(3) ?
  C9 H9 . 0.9300 ?
  C10 C11 . 1.387(3) ?
  C10 H10 . 0.9300 ?
  C11 C12 . 1.389(3) ?
  C11 C14 . 1.511(3) ?
  C12 C13 . 1.375(3) ?
  C12 H12 . 0.9300 ?
  C13 H13 . 0.9300 ?
  C14 H14A . 0.9700 ?
  C14 H14B . 0.9700 ?
  C15 H15A . 0.9700 ?
  C15 H15B . 0.9700 ?
  C16 C17 . 1.508(3) ?
  C16 H16A . 0.9700 ?
  C16 H16B . 0.9700 ?
  C17 C22 . 1.368(3) ?
  C17 C18 . 1.394(3) ?
  C18 C19 . 1.382(3) ?
  C18 H18 . 0.9300 ?
  C19 C20 . 1.381(3) ?
  C19 H19 . 0.9300 ?
  C20 C21 . 1.387(3) ?
  C21 C22 . 1.389(3) ?
  C21 H21 . 0.9300 ?
  C22 H22 . 0.9300 ?
  C23 H23A . 0.9700 ?
  C23 H23B . 0.9700 ?
_cod_database_code 2202381