#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/01/4100187.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_4100187
loop_
_publ_author_name
'Javier Garin'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051819l
_journal_year                    2005
_chemical_formula_moiety         'C22 H26 N2 S4'
_chemical_formula_sum            'C22 H26 N2 S4'
_chemical_formula_weight         446.69
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.940(10)
_cell_angle_beta                 93.890(10)
_cell_angle_gamma                104.080(10)
_cell_formula_units_Z            2
_cell_length_a                   7.4716(8)
_cell_length_b                   8.1330(10)
_cell_length_c                   20.356(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1181.7(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.255
_cod_database_code               4100187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C01 C 0.6846(5) 0.1681(6) 0.1127(2) 0.0785(12) Uani 1 1 d . . .
C02 C 0.7087(5) 0.0512(6) 0.05856(19) 0.0709(11) Uani 1 1 d . . .
C03 C 0.7744(5) 0.1089(6) -0.0003(2) 0.0755(11) Uani 1 1 d . . .
H03 H 0.8019 0.2257 -0.0026 0.091 Uiso 1 1 calc R . .
C04 C 0.7982(5) -0.0022(6) -0.0533(2) 0.0713(11) Uani 1 1 d . . .
H04 H 0.8392 0.0402 -0.0913 0.086 Uiso 1 1 calc R . .
C05 C 0.7622(5) -0.1804(6) -0.0521(2) 0.0703(10) Uani 1 1 d . . .
C06 C 0.6952(5) -0.2381(6) 0.0073(2) 0.0775(11) Uani 1 1 d . . .
H06 H 0.669 -0.3546 0.01 0.093 Uiso 1 1 calc R . .
C07 C 0.6693(5) -0.1279(6) 0.0592(2) 0.0775(11) Uani 1 1 d . . .
H07 H 0.6242 -0.1706 0.0966 0.093 Uiso 1 1 calc R . .
C08 C 0.7881(5) -0.2965(6) -0.1060(2) 0.0748(11) Uani 1 1 d . . .
C09 C 0.8513(5) -0.2404(5) -0.1655(2) 0.0800(11) Uani 1 1 d . . .
C10 C 0.7547(6) -0.4724(7) -0.1034(2) 0.0902(13) Uani 1 1 d . . .
C11 C 0.6882(6) 0.4407(6) 0.1952(2) 0.0942(13) Uani 1 1 d . . .
C12 C 0.6232(6) 0.3075(7) 0.2276(2) 0.0976(14) Uani 1 1 d . . .
C13 C 0.9441(11) 0.7526(7) 0.2147(3) 0.156(2) Uani 1 1 d . . .
H13A H 0.9629 0.7225 0.1683 0.187 Uiso 1 1 calc R . .
H13B H 0.9637 0.8763 0.2237 0.187 Uiso 1 1 calc R . .
C14 C 1.0826(14) 0.7073(11) 0.2554(7) 0.240(5) Uani 1 1 d D . .
H14A H 1.0243 0.5942 0.265 0.288 Uiso 1 1 calc R . .
H14B H 1.177 0.6918 0.2264 0.288 Uiso 1 1 calc R . .
C15 C 1.167(2) 0.7869(14) 0.3076(5) 0.293(8) Uani 1 1 d D . .
H15A H 1.0746 0.7897 0.3388 0.352 Uiso 1 1 calc R . .
H15B H 1.2132 0.9041 0.3 0.352 Uiso 1 1 calc R . .
C16 C 1.3266(16) 0.7430(13) 0.3448(6) 0.237(4) Uani 1 1 d . . .
H16A H 1.3045 0.6192 0.34 0.285 Uiso 1 1 calc R . .
H16B H 1.4399 0.7871 0.3252 0.285 Uiso 1 1 calc R . .
C17 C 1.3488(19) 0.812(2) 0.4123(6) 0.331(8) Uani 1 1 d . . .
H17A H 1.4534 0.7847 0.4341 0.497 Uiso 1 1 calc R . .
H17B H 1.239 0.7645 0.4323 0.497 Uiso 1 1 calc R . .
H17C H 1.3694 0.9345 0.4172 0.497 Uiso 1 1 calc R . .
C18 C 0.680(3) 0.268(3) 0.3542(6) 0.448(15) Uani 1 1 d D . .
H18A H 0.7045 0.3598 0.3923 0.537 Uiso 1 1 calc R . .
H18B H 0.5979 0.1713 0.3688 0.537 Uiso 1 1 calc R . .
C19 C 0.8273(19) 0.227(2) 0.3541(5) 0.291(7) Uani 1 1 d D . .
H19A H 0.9045 0.2978 0.3269 0.349 Uiso 1 1 calc R . .
H19B H 0.7999 0.1095 0.3311 0.349 Uiso 1 1 calc R . .
C20 C 0.930(3) 0.234(3) 0.4106(8) 0.415(15) Uani 1 1 d D . .
H20A H 0.9047 0.3305 0.4389 0.498 Uiso 1 1 calc R . .
H20B H 0.8638 0.1335 0.4276 0.498 Uiso 1 1 calc R . .
C21 C 1.094(3) 0.245(3) 0.4302(10) 0.373(12) Uani 1 1 d D . .
H21A H 1.1577 0.3159 0.4001 0.447 Uiso 1 1 calc R . .
H21B H 1.1025 0.13 0.4131 0.447 Uiso 1 1 calc R . .
C22 C 1.230(2) 0.288(2) 0.4866(7) 0.386(10) Uani 1 1 d . . .
H22A H 1.3467 0.2743 0.4726 0.578 Uiso 1 1 calc R . .
H22B H 1.1917 0.2139 0.5186 0.578 Uiso 1 1 calc R . .
H22C H 1.2445 0.4052 0.5066 0.578 Uiso 1 1 calc R . .
N01 N 0.9040(6) -0.1963(5) -0.2129(2) 0.1041(12) Uani 1 1 d . . .
N02 N 0.7295(7) -0.6163(6) -0.1008(2) 0.1244(15) Uani 1 1 d . . .
S01 S 0.73830(16) 0.38419(15) 0.11438(5) 0.0902(4) Uani 1 1 d . . .
S02 S 0.59490(16) 0.10345(17) 0.18337(5) 0.0959(4) Uani 1 1 d . . .
S03 S 0.7087(2) 0.6563(2) 0.22486(7) 0.1289(6) Uani 1 1 d . . .
S04 S 0.5511(3) 0.3243(3) 0.30744(8) 0.1567(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
C01 C02 1.404(6) . ?
C01 S01 1.700(4) . ?
C01 S02 1.722(4) . ?
C02 C07 1.416(5) . ?
C02 C03 1.421(5) . ?
C03 C04 1.358(5) . ?
C04 C05 1.413(5) . ?
C05 C08 1.401(6) . ?
C05 C06 1.435(5) . ?
C06 C07 1.344(6) . ?
C08 C10 1.400(6) . ?
C08 C09 1.422(6) . ?
C09 N01 1.137(5) . ?
C10 N02 1.149(5) . ?
C11 C12 1.353(6) . ?
C11 S01 1.737(5) . ?
C11 S03 1.740(5) . ?
C12 S02 1.732(5) . ?
C12 S04 1.744(5) . ?
C13 C14 1.431(10) . ?
C13 S03 1.781(7) . ?
C14 C15 1.211(9) . ?
C15 C16 1.511(13) . ?
C16 C17 1.394(13) . ?
C18 C19 1.228(13) . ?
C18 S04 1.499(16) . ?
C19 C20 1.325(16) . ?
C20 C21 1.240(16) . ?
C21 C22 1.427(16) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659886
