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#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051465.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_7051465
loop_
_publ_author_name
'Thiemann, Thies'
'Ohira, Daisuke'
'Li, Yuanqiang'
'Sawada, Tsuyoshi'
'Taniguchi, Masahiko'
'Tashiro, Masashi'
'Mataka, Shuntaro'
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              675
_journal_page_last               678
_journal_paper_doi               10.1039/a903746b
_journal_volume                  23
_journal_year                    1999
_chemical_formula_sum            'C21 H26 O2 S2'
_chemical_formula_weight         374.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.520(2)
_cell_length_b                   11.0070(10)
_cell_length_c                   9.9000(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1904.7(3)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.306
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7051465
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
C01 C 0.29675(16) 0.8301(3) 0.0776(3) 0.0416(7) Uani 1 1 d . . .
C02 C 0.21511(17) 0.8658(3) 0.0381(3) 0.0456(7) Uani 1 1 d . . .
H02A H 0.2162 0.9269 -0.0324 0.059 Uiso 1 1 calc R . .
H02B H 0.1947 0.9046 0.1159 0.059 Uiso 1 1 calc R . .
C03 C 0.15854(16) 0.7674(3) -0.0118(3) 0.0417(7) Uani 1 1 d . . .
H03 H 0.1112 0.8119 -0.0372 0.054 Uiso 1 1 calc R . .
C04 C 0.17844(17) 0.7042(3) -0.1427(3) 0.0447(7) Uani 1 1 d . . .
H04A H 0.1380 0.6466 -0.1676 0.058 Uiso 1 1 calc R . .
H04B H 0.1778 0.7650 -0.2137 0.058 Uiso 1 1 calc R . .
C05 C 0.25374(15) 0.6373(3) -0.1420(3) 0.0374(6) Uani 1 1 d . . .
C06 C 0.30492(17) 0.6540(3) -0.2369(3) 0.0436(7) Uani 1 1 d . . .
C08 C 0.34694(17) 0.4969(3) -0.0676(3) 0.0416(7) Uani 1 1 d . . .
C09 C 0.27752(15) 0.5461(2) -0.0434(3) 0.0353(6) Uani 1 1 d . . .
C10 C 0.22970(18) 0.5043(3) 0.0679(3) 0.0442(7) Uani 1 1 d . . .
H10A H 0.2598 0.4459 0.1222 0.057 Uiso 1 1 calc R . .
H10B H 0.1861 0.4608 0.0261 0.057 Uiso 1 1 calc R . .
C11 C 0.19892(17) 0.5985(3) 0.1650(3) 0.0412(7) Uani 1 1 d . . .
H11 H 0.1726 0.5501 0.2308 0.054 Uiso 1 1 calc R . .
C12 C 0.26033(17) 0.6681(3) 0.2503(3) 0.0435(7) Uani 1 1 d . . .
H12A H 0.2347 0.7236 0.3085 0.057 Uiso 1 1 calc R . .
H12B H 0.2882 0.6102 0.3086 0.057 Uiso 1 1 calc R . .
C13 C 0.31769(16) 0.7401(3) 0.1771(3) 0.0408(7) Uani 1 1 d . . .
C14 C 0.39515(18) 0.7285(3) 0.2015(4) 0.0550(9) Uani 1 1 d . . .
C16 C 0.35868(19) 0.8848(3) 0.0263(4) 0.0542(8) Uani 1 1 d . . .
C17 C 0.13651(15) 0.6801(3) 0.0987(3) 0.0412(7) Uani 1 1 d . . .
C18 C 0.3020(2) 0.7391(4) -0.3560(4) 0.0683(11) Uani 1 1 d . . .
H18A H 0.3473 0.7289 -0.4044 0.089 Uiso 1 1 calc R . .
H18B H 0.2993 0.8214 -0.3246 0.089 Uiso 1 1 calc R . .
H18C H 0.2577 0.7213 -0.4151 0.089 Uiso 1 1 calc R . .
C19 C 0.3921(2) 0.4007(4) 0.0085(4) 0.0633(10) Uani 1 1 d . . .
H19A H 0.4388 0.3863 -0.0343 0.082 Uiso 1 1 calc R . .
H19B H 0.3628 0.3271 0.0085 0.082 Uiso 1 1 calc R . .
H19C H 0.4038 0.4270 0.1000 0.082 Uiso 1 1 calc R . .
C20 C 0.4396(2) 0.6466(5) 0.2997(5) 0.0870(14) Uani 1 1 d . . .
H20A H 0.4934 0.6594 0.2927 0.113 Uiso 1 1 calc R . .
H20B H 0.4272 0.5634 0.2790 0.113 Uiso 1 1 calc R . .
H20C H 0.4266 0.6647 0.3902 0.113 Uiso 1 1 calc R . .
C21 C 0.3619(3) 0.9826(5) -0.0774(5) 0.0892(14) Uani 1 1 d . . .
H21A H 0.4144 1.0013 -0.0911 0.116 Uiso 1 1 calc R . .
H21B H 0.3368 1.0540 -0.0468 0.116 Uiso 1 1 calc R . .
H21C H 0.3367 0.9555 -0.1612 0.116 Uiso 1 1 calc R . .
C23 C 0.0352(2) 0.6990(6) 0.2315(6) 0.119(2) Uani 1 1 d . . .
H23A H -0.0040 0.7611 0.2322 0.154 Uiso 1 1 calc R . .
H23B H 0.0399 0.6607 0.3199 0.154 Uiso 1 1 calc R . .
C24 C 0.0149(2) 0.6091(4) 0.1274(5) 0.0785(13) Uani 1 1 d . . .
H24A H 0.0077 0.5301 0.1680 0.102 Uiso 1 1 calc R . .
H24B H -0.0322 0.6321 0.0765 0.102 Uiso 1 1 calc R . .
O22 O 0.10436(12) 0.7504(2) 0.2022(2) 0.0526(6) Uani 1 1 d . . .
O25 O 0.07525(12) 0.6054(2) 0.0427(2) 0.0585(7) Uani 1 1 d . . .
S07 S 0.38284(4) 0.55993(8) -0.20886(8) 0.0486(3) Uani 1 1 d . . .
S15 S 0.44235(5) 0.82682(10) 0.10086(11) 0.0693(3) Uani 1 1 d . . .
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
C01 C16 1.368(4) . ?
C01 C13 1.428(4) . ?
C01 C02 1.509(4) . ?
C02 C03 1.527(4) . ?
C03 C17 1.526(4) . ?
C03 C04 1.532(4) . ?
C04 C05 1.510(4) . ?
C05 C06 1.355(4) . ?
C05 C09 1.442(4) . ?
C06 C18 1.504(4) . ?
C06 S07 1.721(3) . ?
C08 C09 1.367(4) . ?
C08 C19 1.494(4) . ?
C08 S07 1.718(3) . ?
C09 C10 1.501(4) . ?
C10 C11 1.536(4) . ?
C11 C12 1.528(4) . ?
C11 C17 1.528(4) . ?
C12 C13 1.504(4) . ?
C13 C14 1.368(4) . ?
C14 C20 1.504(5) . ?
C14 S15 1.720(4) . ?
C16 C21 1.492(5) . ?
C16 S15 1.719(4) . ?
C17 O22 1.430(3) . ?
C17 O25 1.433(3) . ?
C23 O22 1.385(4) . ?
C23 C24 1.456(6) . ?
C24 O25 1.394(4) . ?
