#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178750 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100424.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_4100424
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C30 H8 F10 O2 S4'
_chemical_formula_weight         718.60
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.259(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   53.617(12)
_cell_length_b                   7.4030(17)
_cell_length_c                   6.5735(15)
_cell_measurement_temperature    153(2)
_cell_volume                     2602.0(10)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.834
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4100424
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
S1 S 0.161324(14) 0.19972(12) -0.08722(12) 0.0316(2) Uani 1 1 d . . .
S2 S 0.209857(14) 0.31085(11) 0.46249(12) 0.0314(2) Uani 1 1 d . . .
F1 F 0.08875(3) 0.5291(3) -0.0652(3) 0.0382(5) Uani 1 1 d . . .
F2 F 0.03999(3) 0.5672(3) -0.0108(3) 0.0432(5) Uani 1 1 d . . .
F3 F 0.00902(3) 0.2771(3) -0.0384(3) 0.0466(6) Uani 1 1 d . . .
F4 F 0.02702(3) -0.0518(3) -0.1394(3) 0.0455(6) Uani 1 1 d . . .
F5 F 0.07552(3) -0.0917(3) -0.2008(3) 0.0369(5) Uani 1 1 d . . .
O1 O 0.11503(4) 0.1400(3) -0.3581(4) 0.0368(6) Uani 1 1 d . . .
C1 C 0.08388(6) 0.2178(4) -0.1379(4) 0.0265(7) Uani 1 1 d . . .
C2 C 0.07411(6) 0.3812(4) -0.0826(5) 0.0300(7) Uani 1 1 d . . .
C3 C 0.04894(6) 0.4031(4) -0.0518(5) 0.0332(7) Uani 1 1 d . . .
C4 C 0.03305(6) 0.2571(5) -0.0699(5) 0.0349(8) Uani 1 1 d . . .
C5 C 0.04232(6) 0.0913(5) -0.1227(5) 0.0336(8) Uani 1 1 d . . .
C6 C 0.06729(6) 0.0727(4) -0.1548(5) 0.0315(7) Uani 1 1 d . . .
C7 C 0.11091(6) 0.1941(4) -0.1892(5) 0.0289(7) Uani 1 1 d . . .
C8 C 0.13065(6) 0.2340(4) -0.0317(5) 0.0291(7) Uani 1 1 d . . .
C9 C 0.12901(6) 0.2821(4) 0.1669(5) 0.0324(7) Uani 1 1 d . . .
H9 H 0.1136 0.3049 0.2251 0.039 Uiso 1 1 calc R . .
C10 C 0.15256(6) 0.2947(4) 0.2772(5) 0.0326(7) Uani 1 1 d . . .
H10 H 0.1548 0.3286 0.4168 0.039 Uiso 1 1 calc R . .
C11 C 0.17191(6) 0.2522(4) 0.1592(5) 0.0269(7) Uani 1 1 d . . .
C12 C 0.19826(6) 0.2370(4) 0.2233(5) 0.0280(7) Uani 1 1 d . . .
C13 C 0.21706(6) 0.1642(4) 0.1191(5) 0.0299(7) Uani 1 1 d . . .
H13 H 0.2146 0.1182 -0.0158 0.036 Uiso 1 1 calc R . .
C14 C 0.24056(6) 0.1643(4) 0.2330(5) 0.0307(7) Uani 1 1 d . . .
H14 H 0.2554 0.1172 0.1826 0.037 Uiso 1 1 calc R . .
C15 C 0.23980(5) 0.2383(4) 0.4213(5) 0.0273(7) 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
S1 C11 1.720(3) . ?
S1 C8 1.730(3) . ?
S2 C15 1.733(3) . ?
S2 C12 1.736(3) . ?
F1 C2 1.347(4) . ?
F2 C3 1.341(4) . ?
F3 C4 1.328(4) . ?
F4 C5 1.339(4) . ?
F5 C6 1.337(4) . ?
O1 C7 1.216(4) . ?
C1 C2 1.378(5) . ?
C1 C6 1.393(4) . ?
C1 C7 1.522(4) . ?
C2 C3 1.389(5) . ?
C3 C4 1.376(5) . ?
C4 C5 1.378(5) . ?
C5 C6 1.378(5) . ?
C7 C8 1.455(4) . ?
C8 C9 1.362(4) . ?
C9 C10 1.412(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.448(4) . ?
C12 C13 1.371(4) . ?
C13 C14 1.417(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.357(4) . ?
C14 H14 0.9500 . ?
C15 C15 1.459(6) 7_556 ?
