#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/02/4100271.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_4100271
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C32 H36 S7'
_chemical_formula_weight         645.03
_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                90.00
_cell_angle_beta                 94.396(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.309(4)
_cell_length_b                   8.446(2)
_cell_length_c                   22.011(5)
_cell_measurement_temperature    120(2)
_cell_volume                     3022.9(13)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.417
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.66503(4) 0.38289(9) 0.07134(3) 0.01973(16) Uani 1 1 d . . .
S2 S 0.52395(4) 0.22020(9) -0.01175(3) 0.02042(17) Uani 1 1 d . . .
S3 S 0.33091(4) 0.20093(9) -0.01830(3) 0.01999(16) Uani 1 1 d . . .
S4 S 0.18636(4) 0.32156(9) 0.05702(3) 0.02012(16) Uani 1 1 d . . .
S5 S 0.16392(4) 0.48246(9) 0.18377(3) 0.01945(16) Uani 1 1 d . . .
S6 S 0.27070(4) 0.54839(9) 0.30599(3) 0.01915(16) Uani 1 1 d . . .
S7 S 0.44977(4) 0.46911(9) 0.36096(3) 0.01878(16) Uani 1 1 d . . .
C1 C 0.63133(17) 0.4888(3) 0.13330(12) 0.0176(6) Uani 1 1 d . . .
C2 C 0.54904(16) 0.4760(3) 0.13684(12) 0.0154(6) Uani 1 1 d . . .
H2 H 0.5202 0.5273 0.1671 0.010(7) Uiso 1 1 calc R . .
C3 C 0.50990(16) 0.3771(3) 0.09025(12) 0.0154(6) Uani 1 1 d . . .
C4 C 0.56595(16) 0.3248(3) 0.05052(12) 0.0173(6) Uani 1 1 d . . .
C5 C 0.42771(16) 0.3239(3) 0.07063(12) 0.0168(6) Uani 1 1 d . . .
C6 C 0.42791(17) 0.2458(3) 0.01562(12) 0.0182(6) Uani 1 1 d . . .
C7 C 0.34521(16) 0.3389(3) 0.08902(12) 0.0161(6) Uani 1 1 d . . .
C8 C 0.28832(17) 0.2874(3) 0.04369(12) 0.0191(6) Uani 1 1 d . . .
C9 C 0.30372(16) 0.3933(3) 0.14117(12) 0.0171(6) Uani 1 1 d . . .
C10 C 0.21963(17) 0.4009(3) 0.12733(12) 0.0183(6) Uani 1 1 d . . .
C11 C 0.32367(16) 0.4361(3) 0.20430(12) 0.0155(6) Uani 1 1 d . . .
C12 C 0.25448(17) 0.4917(3) 0.23014(12) 0.0187(6) Uani 1 1 d . . .
C13 C 0.39213(16) 0.4256(3) 0.24895(11) 0.0149(6) Uani 1 1 d . . .
C14 C 0.37177(16) 0.4881(3) 0.30404(12) 0.0175(6) Uani 1 1 d . . .
C15 C 0.47202(16) 0.3524(3) 0.25455(12) 0.0164(6) Uani 1 1 d . . .
H15 H 0.4954 0.2991 0.2220 0.010(7) Uiso 1 1 calc R . .
C16 C 0.51049(16) 0.3673(3) 0.31124(12) 0.0164(6) Uani 1 1 d . . .
C17 C 0.69304(16) 0.5810(3) 0.17344(12) 0.0182(6) Uani 1 1 d . . .
H17A H 0.6648 0.6268 0.2076 0.026(8) Uiso 1 1 calc R . .
H17B H 0.7135 0.6701 0.1496 0.021(8) Uiso 1 1 calc R . .
C18 C 0.76662(17) 0.4845(3) 0.19962(13) 0.0208(6) Uani 1 1 d . . .
H18A H 0.7466 0.3959 0.2240 0.024(8) Uiso 1 1 calc R . .
H18B H 0.7951 0.4383 0.1656 0.029(9) Uiso 1 1 calc R . .
C19 C 0.82767(17) 0.5823(3) 0.23952(13) 0.0206(6) Uani 1 1 d . . .
H19A H 0.7998 0.6236 0.2747 0.030(9) Uiso 1 1 calc R . .
H19B H 0.8452 0.6742 0.2158 0.033(9) Uiso 1 1 calc R . .
C20 C 0.90423(17) 0.4891(4) 0.26340(13) 0.0232(6) Uani 1 1 d . . .
H20A H 0.8874 0.4006 0.2892 0.032(9) Uiso 1 1 calc R . .
H20B H 0.9309 0.4433 0.2285 0.023(8) Uiso 1 1 calc R . .
C21 C 0.96565(18) 0.5932(4) 0.30038(15) 0.0309(7) Uani 1 1 d . . .
H21A H 0.9381 0.6375 0.3351 0.034(9) Uiso 1 1 calc R . .
H21B H 0.9803 0.6831 0.2745 0.038(10) Uiso 1 1 calc R . .
C22 C 1.04516(18) 0.5129(4) 0.32534(14) 0.0277(7) Uani 1 1 d . . .
H22A H 1.0700 0.4584 0.2914 0.032(9) Uiso 1 1 calc R . .
H22B H 1.0843 0.5955 0.3411 0.038(10) Uiso 1 1 calc R . .
C23 C 1.0342(2) 0.3943(4) 0.37538(15) 0.0331(8) Uani 1 1 d . . .
H23A H 1.0067 0.2988 0.3575 0.049(11) Uiso 1 1 calc R . .
H23B H 0.9979 0.4405 0.4048 0.058(12) Uiso 1 1 calc R . .
C24 C 1.1158(2) 0.3455(4) 0.40954(14) 0.0314(8) Uani 1 1 d . . .
H24A H 1.1051 0.2703 0.4419 0.056(12) Uiso 1 1 calc R . .
H24B H 1.1433 0.4395 0.4275 0.038(10) Uiso 1 1 calc R . .
H24C H 1.1512 0.2955 0.3810 0.063(13) Uiso 1 1 calc R . .
C25 C 0.59588(16) 0.3157(3) 0.33301(12) 0.0169(6) Uani 1 1 d . . .
H25A H 0.6213 0.2608 0.2994 0.018(7) Uiso 1 1 calc R . .
H25B H 0.5927 0.2395 0.3669 0.009(7) Uiso 1 1 calc R . .
C26 C 0.65044(16) 0.4552(3) 0.35476(13) 0.0200(6) Uani 1 1 d . . .
H26A H 0.6512 0.5336 0.3214 0.023(8) Uiso 1 1 calc R . .
H26B H 0.6259 0.5072 0.3894 0.017(7) Uiso 1 1 calc R . .
C27 C 0.73884(17) 0.4084(4) 0.37471(13) 0.0222(6) Uani 1 1 d . . .
H27A H 0.7598 0.3400 0.3428 0.021(8) Uiso 1 1 calc R . .
H27B H 0.7730 0.5054 0.3773 0.021(8) Uiso 1 1 calc R . .
C28 C 0.75033(16) 0.3215(4) 0.43550(13) 0.0209(6) Uani 1 1 d . . .
H28A H 0.7246 0.2155 0.4314 0.023(8) Uiso 1 1 calc R . .
H28B H 0.7225 0.3812 0.4667 0.011(7) Uiso 1 1 calc R . .
C29 C 0.84154(17) 0.3032(4) 0.45610(13) 0.0233(6) Uani 1 1 d . . .
H29A H 0.8687 0.2442 0.4243 0.033(9) Uiso 1 1 calc R . .
H29B H 0.8667 0.4098 0.4592 0.020(8) Uiso 1 1 calc R . .
C30 C 0.85895(17) 0.2186(4) 0.51649(13) 0.0226(6) Uani 1 1 d . . .
H30A H 0.8305 0.1150 0.5147 0.024(8) Uiso 1 1 calc R . .
H30B H 0.8361 0.2819 0.5491 0.013(7) Uiso 1 1 calc R . .
C31 C 0.95017(18) 0.1920(4) 0.53272(14) 0.0293(7) Uani 1 1 d . . .
H31A H 0.9741 0.1378 0.4983 0.027(8) Uiso 1 1 calc R . .
H31B H 0.9778 0.2959 0.5385 0.070(14) Uiso 1 1 calc R . .
C32 C 0.9672(2) 0.0937(4) 0.59008(14) 0.0319(8) Uani 1 1 d . . .
H32A H 1.0265 0.0769 0.5975 0.042(10) Uiso 1 1 calc R . .
H32B H 0.9394 -0.0088 0.5849 0.063(13) Uiso 1 1 calc R . .
H32C H 0.9465 0.1497 0.6248 0.043(10) Uiso 1 1 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
S1 C4 1.717(3) . ?
S1 C1 1.754(3) . ?
S2 C4 1.728(3) . ?
S2 C6 1.734(3) . ?
S3 C8 1.739(3) . ?
S3 C6 1.739(3) . ?
S4 C10 1.735(3) . ?
S4 C8 1.735(3) . ?
S5 C12 1.732(3) . ?
S5 C10 1.737(3) . ?
S6 C14 1.729(3) . ?
S6 C12 1.738(3) . ?
S7 C14 1.723(3) . ?
S7 C16 1.756(3) . ?
C1 C2 1.355(4) . ?
C1 C17 1.505(4) . ?
C2 C3 1.434(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(4) . ?
C3 C5 1.448(4) . ?
C5 C6 1.379(4) . ?
C5 C7 1.440(4) . ?
C7 C8 1.380(4) . ?
C7 C9 1.451(4) . ?
C9 C10 1.383(4) . ?
C9 C11 1.449(4) . ?
C11 C12 1.384(4) . ?
C11 C13 1.433(4) . ?
C13 C14 1.386(4) . ?
C13 C15 1.439(4) . ?
C15 C16 1.359(4) . ?
C15 H15 0.9500 . ?
C16 C25 1.502(4) . ?
C17 C18 1.527(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.520(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.534(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.521(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.528(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.509(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.535(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.531(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.527(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.525(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.529(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.517(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.520(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.518(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659896
