#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:58:33 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202018 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101078.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_8101078
loop_
_publ_author_name
'Mahjoub, Ahmed'
'Zantour, Hédi'
'Masson, Serge'
_publ_section_title
;
Crystal structure of 1,3,5,7-tetrabenzyl-2,4,6,8,9,10-hexathia-tricyclo
[3.3.1.1^3,7^]decane, C₃₂H₂₈S₆
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              589
_journal_page_last               590
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C32 H28 S6'
_chemical_formula_weight         604.90
_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                 90.97(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.001(5)
_cell_length_b                   14.599(6)
_cell_length_c                   16.974(6)
_cell_measurement_temperature    296(2)
_cell_volume                     2973.4(21)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.351
_refine_ls_R_factor_obs          0.0676
_refine_ls_wR_factor_obs         0.1560
_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      'P 21/c'
_cod_database_code               8101078
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.48121(7) 0.26036(6) 0.16645(5) 0.0344(3) Uani 1 d . .
S2 S 0.41635(8) 0.31991(7) 0.33052(5) 0.0363(3) Uani 1 d . .
S3 S 0.30886(7) 0.15210(6) 0.25548(5) 0.0357(3) Uani 1 d . .
S4 S 0.64568(7) 0.24272(7) 0.30357(5) 0.0350(3) Uani 1 d . .
S5 S 0.47393(8) 0.13061(7) 0.39137(5) 0.0356(3) Uani 1 d . .
S6 S 0.54154(7) 0.07355(6) 0.22838(5) 0.0340(2) Uani 1 d . .
C1 C 0.3712(3) 0.2637(2) 0.2391(2) 0.0336(8) Uani 1 d . .
C2 C 0.5882(3) 0.1902(3) 0.2148(2) 0.0319(8) Uani 1 d . .
C3 C 0.5258(3) 0.2442(2) 0.3675(2) 0.0331(8) Uani 1 d . .
C4 C 0.4259(3) 0.0866(2) 0.2964(2) 0.0324(8) Uani 1 d . .
C5 C 0.2799(3) 0.3288(3) 0.2070(2) 0.0409(9) Uani 1 d . .
H5A H 0.2254(3) 0.3372(3) 0.2480(2) 0.049 Uiso 1 calc R .
H5B H 0.3139(3) 0.3880(3) 0.1976(2) 0.049 Uiso 1 calc R .
C6 C 0.2179(3) 0.3003(3) 0.1321(2) 0.0408(9) Uani 1 d . .
C7 C 0.1167(3) 0.2559(3) 0.1365(3) 0.0530(11) Uani 1 d . .
H7 H 0.0882(3) 0.2411(3) 0.1854(3) 0.064 Uiso 1 calc R .
C8 C 0.0569(4) 0.2332(3) 0.0684(3) 0.0622(13) Uani 1 d . .
H8 H -0.0113(4) 0.2033(3) 0.0722(3) 0.075 Uiso 1 calc R .
C9 C 0.0973(4) 0.2541(3) -0.0034(3) 0.0638(14) Uani 1 d . .
H9 H 0.0570(4) 0.2384(3) -0.0487(3) 0.077 Uiso 1 calc R .
C10 C 0.1975(4) 0.2983(4) -0.0095(3) 0.0677(14) Uani 1 d . .
H10 H 0.2253(4) 0.3125(4) -0.0588(3) 0.081 Uiso 1 calc R .
C11 C 0.2574(4) 0.3219(3) 0.0580(2) 0.0547(11) Uani 1 d . .
H11 H 0.3249(4) 0.3527(3) 0.0536(2) 0.066 Uiso 1 calc R .
C12 C 0.6843(3) 0.1882(3) 0.1548(2) 0.0386(9) Uani 1 d . .
H12A H 0.6528(3) 0.1743(3) 0.1031(2) 0.046 Uiso 1 calc R .
H12B H 0.7167(3) 0.2489(3) 0.1522(2) 0.046 Uiso 1 calc R .
C13 C 0.7761(3) 0.1206(3) 0.1725(2) 0.0394(9) Uani 1 d . .
C14 C 0.7768(3) 0.0362(3) 0.1351(2) 0.0495(11) Uani 1 d . .
H14 H 0.7198(3) 0.0217(3) 0.0995(2) 0.059 Uiso 1 calc R .
C15 C 0.8610(4) -0.0269(3) 0.1497(3) 0.0608(12) Uani 1 d . .
H15 H 0.8605(4) -0.0829(3) 0.1235(3) 0.073 Uiso 1 calc R .
C16 C 0.9443(4) -0.0070(4) 0.2022(3) 0.0699(14) Uani 1 d . .
H16 H 0.9999(4) -0.0497(4) 0.2130(3) 0.084 Uiso 1 calc R .
C17 C 0.9458(4) 0.0771(4) 0.2394(3) 0.075(2) Uani 1 d . .
H17 H 1.0034(4) 0.0908(4) 0.2748(3) 0.090 Uiso 1 calc R .
C18 C 0.8634(3) 0.1412(3) 0.2250(3) 0.0570(12) Uani 1 d . .
H18 H 0.8659(3) 0.1977(3) 0.2501(3) 0.068 Uiso 1 calc R .
C19 C 0.5674(3) 0.2836(3) 0.4480(2) 0.0397(9) Uani 1 d . .
H19A H 0.5029(3) 0.3023(3) 0.4777(2) 0.048 Uiso 1 calc R .
H19B H 0.6040(3) 0.2348(3) 0.4772(2) 0.048 Uiso 1 calc R .
C20 C 0.6453(3) 0.3625(3) 0.4437(2) 0.0372(9) Uani 1 d . .
C21 C 0.7604(3) 0.3475(3) 0.4476(2) 0.0509(11) Uani 1 d . .
H21 H 0.7875(3) 0.2884(3) 0.4550(2) 0.061 Uiso 1 calc R .
C22 C 0.8337(4) 0.4193(4) 0.4406(3) 0.0660(14) Uani 1 d . .
H22 H 0.9100(4) 0.4083(4) 0.4433(3) 0.079 Uiso 1 calc R .
C23 C 0.7957(5) 0.5067(4) 0.4296(3) 0.076(2) Uani 1 d . .
H23 H 0.8458(5) 0.5547(4) 0.4237(3) 0.092 Uiso 1 calc R .
C24 C 0.6825(5) 0.5232(3) 0.4273(2) 0.0686(15) Uani 1 d . .
H24 H 0.6563(5) 0.5828(3) 0.4210(2) 0.082 Uiso 1 calc R .
C25 C 0.6075(4) 0.4513(3) 0.4343(2) 0.0487(10) Uani 1 d . .
H25 H 0.5313(4) 0.4630(3) 0.4326(2) 0.058 Uiso 1 calc R .
C26 C 0.3867(3) -0.0129(3) 0.3076(2) 0.0405(9) Uani 1 d . .
H26A H 0.3582(3) -0.0348(3) 0.2572(2) 0.049 Uiso 1 calc R .
H26B H 0.4515(3) -0.0497(3) 0.3211(2) 0.049 Uiso 1 calc R .
C27 C 0.2995(3) -0.0307(3) 0.3682(2) 0.0422(9) Uani 1 d . .
C28 C 0.3284(4) -0.0469(3) 0.4469(2) 0.0502(11) Uani 1 d . .
H28 H 0.4031(4) -0.0454(3) 0.4626(2) 0.060 Uiso 1 calc R .
C29 C 0.2483(4) -0.0652(3) 0.5016(3) 0.0644(13) Uani 1 d . .
H29 H 0.2688(4) -0.0743(3) 0.5541(3) 0.077 Uiso 1 calc R .
C30 C 0.1384(4) -0.0699(4) 0.4791(4) 0.083(2) Uani 1 d . .
H30 H 0.0842(4) -0.0830(4) 0.5159(4) 0.099 Uiso 1 calc R .
C31 C 0.1084(4) -0.0551(4) 0.4008(4) 0.090(2) Uani 1 d . .
H31 H 0.0339(4) -0.0580(4) 0.3851(4) 0.108 Uiso 1 calc R .
C32 C 0.1881(3) -0.0362(3) 0.3470(3) 0.0665(14) Uani 1 d . .
H32 H 0.1670(3) -0.0267(3) 0.2947(3) 0.080 Uiso 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 C1 1.822(4) . ?
S1 C2 1.827(3) . ?
S2 C3 1.820(4) . ?
S2 C1 1.829(3) . ?
S3 C1 1.816(4) . ?
S3 C4 1.827(4) . ?
S4 C3 1.816(4) . ?
S4 C2 1.817(3) . ?
S5 C4 1.820(3) . ?
S5 C3 1.820(4) . ?
S6 C2 1.809(4) . ?
S6 C4 1.831(4) . ?
C1 C5 1.543(5) . ?
C2 C12 1.551(5) . ?
C3 C19 1.556(4) . ?
C4 C26 1.539(5) . ?
C5 C6 1.520(5) . ?
C6 C7 1.379(5) . ?
C6 C11 1.389(5) . ?
C7 C8 1.390(6) . ?
C8 C9 1.354(7) . ?
C9 C10 1.371(7) . ?
C10 C11 1.385(6) . ?
C12 C13 1.506(5) . ?
C13 C14 1.386(6) . ?
C13 C18 1.396(5) . ?
C14 C15 1.387(6) . ?
C15 C16 1.360(6) . ?
C16 C17 1.380(7) . ?
C17 C18 1.380(6) . ?
C19 C20 1.486(5) . ?
C20 C25 1.381(5) . ?
C20 C21 1.399(5) . ?
C21 C22 1.376(6) . ?
C22 C23 1.367(8) . ?
C23 C24 1.380(7) . ?
C24 C25 1.389(6) . ?
C26 C27 1.502(5) . ?
C27 C32 1.380(5) . ?
C27 C28 1.395(5) . ?
C28 C29 1.374(6) . ?
C29 C30 1.369(7) . ?
C30 C31 1.388(8) . ?
C31 C32 1.362(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 4401832
