#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100608.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_8100608
loop_
_publ_author_name
'Palmer, C. '
'Russell, R. A.'
'Warrener, R. N.'
'Tiekink, E. R. T.'
_publ_section_title
;
Crystal structure of dimethyl (1α,2β,3α,4β,7β,8α,9β,10α)-13-di
(methylthio)methylidene-pentacyclo[8.2.1.1^4,7^.0^2,9^.0^3,8^]tetradeca-5,11-
diene-2,9-dicarboxylate, C₂₁H₂₄O₄S₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              209
_journal_page_last               210
_journal_volume                  217
_journal_year                    2002
_chemical_formula_moiety         'C21 H24 O4 S2'
_chemical_formula_structural     'C21 H24 O4 S2 '
_chemical_formula_sum            'C21 H24 O4 S2'
_chemical_formula_weight         404.54
_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
_cell_angle_beta                 110.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.962(3)
_cell_length_b                   12.797(2)
_cell_length_c                   15.189(4)
_cell_measurement_temperature    293
_cell_volume                     2000.4(8)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.343
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8100608
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S13a S 0.32447(9) 0.18842(8) 0.82136(7) 0.0598(3) Uani 1 4 d . . .
S13b S 0.27387(9) 0.37717(8) 0.68887(8) 0.0592(3) Uani 1 4 d . . .
O2 O 0.8869(2) 0.1269(2) 0.88465(17) 0.0636(7) Uani 1 4 d . . .
O2a O 0.8423(2) 0.12950(18) 0.73072(15) 0.0502(6) Uani 1 4 d . . .
O9 O 0.8676(2) 0.3431(2) 0.68355(18) 0.0652(8) Uani 1 4 d . . .
O9a O 0.6823(2) 0.41362(19) 0.59148(16) 0.0574(7) Uani 1 4 d . . .
C1 C 0.5739(3) 0.1558(2) 0.7510(2) 0.0381(8) Uani 1 4 d . . .
H1 H 0.5608 0.1040 0.7944 0.079(3) Uiso 1 4 calc R . .
C2a C 0.8206(3) 0.1564(2) 0.8083(2) 0.0378(8) Uani 1 4 d . . .
C2b C 0.9560(3) 0.0661(3) 0.7427(3) 0.0652(11) Uani 1 4 d . . .
H2a H 0.9623 0.0512 0.6825 0.094(3) Uiso 1 4 calc R . .
H2b H 0.9490 0.0018 0.7732 0.094(3) Uiso 1 4 calc R . .
H2c H 1.0322 0.1032 0.7804 0.094(3) Uiso 1 4 calc R . .
C2 C 0.7013(3) 0.2246(2) 0.7887(2) 0.0337(7) Uani 1 4 d . . .
C3 C 0.6963(3) 0.2984(2) 0.8694(2) 0.0352(7) Uani 1 4 d . . .
H3 H 0.6237 0.2828 0.8910 0.079(3) Uiso 1 4 calc R . .
C4 C 0.8215(3) 0.3322(3) 0.9500(2) 0.0430(8) Uani 1 4 d . . .
H4 H 0.8681 0.2773 0.9936 0.079(3) Uiso 1 4 calc R . .
C5 C 0.7773(3) 0.4261(3) 0.9924(2) 0.0528(10) Uani 1 4 d . . .
H10 H 0.7653 0.4277 1.0501 0.063(2) Uiso 1 4 calc R . .
C6 C 0.7589(3) 0.5048(3) 0.9333(3) 0.0524(10) Uani 1 4 d . . .
H6 H 0.7334 0.5721 0.9423 0.063(2) Uiso 1 4 calc R . .
C7 C 0.7866(3) 0.4658(3) 0.8482(2) 0.0430(8) Uani 1 4 d . . .
H7 H 0.8053 0.5192 0.8084 0.079(3) Uiso 1 4 calc R . .
C8 C 0.6690(3) 0.3937(2) 0.8004(2) 0.0356(8) Uani 1 4 d . . .
H8 H 0.5849 0.4273 0.7905 0.079(3) Uiso 1 4 calc R . .
C9 C 0.6684(3) 0.3197(2) 0.7185(2) 0.0334(7) Uani 1 4 d . . .
C9a C 0.7537(3) 0.3562(2) 0.6641(2) 0.0400(8) Uani 1 4 d . . .
C9b C 0.7497(4) 0.4611(3) 0.5350(3) 0.0737(13) Uani 1 4 d . . .
H9a H 0.6890 0.5000 0.4849 0.094(3) Uiso 1 4 calc R . .
H9b H 0.7891 0.4076 0.5095 0.094(3) Uiso 1 4 calc R . .
H9c H 0.8157 0.5073 0.5733 0.094(3) Uiso 1 4 calc R . .
C10 C 0.5280(3) 0.2933(3) 0.6509(2) 0.0409(8) Uani 1 4 d . . .
H10 H 0.4780 0.3515 0.6137 0.079(3) Uiso 1 4 calc R . .
C11 C 0.5403(3) 0.1970(3) 0.5967(2) 0.0478(9) Uani 1 4 d . . .
H11 H 0.5312 0.1946 0.5336 0.063(2) Uiso 1 4 calc R . .
C12 C 0.5665(3) 0.1165(3) 0.6554(2) 0.0461(9) Uani 1 4 d . . .
H12 H 0.5783 0.0477 0.6403 0.063(2) Uiso 1 4 calc R . .
C13 C 0.4728(3) 0.2431(3) 0.7192(2) 0.0378(8) Uani 1 4 d . . .
C13a C 0.3696(3) 0.2675(3) 0.7417(2) 0.0411(8) Uani 1 4 d . . .
C13b C 0.2513(4) 0.2780(4) 0.8780(3) 0.0839(14) Uani 1 4 d . . .
H13a H 0.2237 0.2413 0.9230 0.094(3) Uiso 1 4 calc R . .
H13b H 0.1775 0.3103 0.8322 0.094(3) Uiso 1 4 calc R . .
H13c H 0.3133 0.3308 0.9094 0.094(3) Uiso 1 4 calc R . .
C13c C 0.1280(3) 0.3166(4) 0.6133(3) 0.0829(14) Uani 1 4 d . . .
H13d H 0.0674 0.3695 0.5804 0.094(3) Uiso 1 4 calc R . .
H13e H 0.0904 0.2752 0.6501 0.094(3) Uiso 1 4 calc R . .
H13f H 0.1482 0.2726 0.5690 0.094(3) Uiso 1 4 calc R . .
C14 C 0.8967(3) 0.3879(3) 0.8957(2) 0.0452(8) Uani 1 4 d . . .
H14a H 0.9750 0.4217 0.9363 0.079(3) Uiso 1 4 calc R . .
H14b H 0.9166 0.3426 0.8513 0.079(3) Uiso 1 4 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S13A C13A 1.774(3) . ?
S13A C13B 1.781(4) . ?
S13B C13A 1.770(3) . ?
S13B C13C 1.792(4) . ?
O2 C2A 1.198(3) . ?
O2A C2A 1.325(4) . ?
O2A C2B 1.445(4) . ?
O9 C9A 1.193(4) . ?
O9A C9A 1.332(4) . ?
O9A C9B 1.444(4) . ?
C1 C12 1.512(4) . ?
C1 C13 1.530(4) . ?
C1 C2 1.582(4) . ?
C2A C2 1.514(4) . ?
C2 C3 1.563(4) . ?
C2 C9 1.576(4) . ?
C3 C4 1.553(4) . ?
C3 C8 1.568(4) . ?
C4 C5 1.520(5) . ?
C4 C14 1.528(4) . ?
C5 C6 1.318(5) . ?
C6 C7 1.510(4) . ?
C7 C14 1.540(4) . ?
C7 C8 1.548(4) . ?
C8 C9 1.561(4) . ?
C9A C9 1.519(4) . ?
C9 C10 1.566(4) . ?
C10 C11 1.514(5) . ?
C10 C13 1.512(4) . ?
C11 C12 1.327(5) . ?
C13 C13A 1.327(4) . ?
