#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100382.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_4100382
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C60 H44 S2 C1 H2 Cl2'
_chemical_formula_sum            'C61 H46 Cl2 S2'
_chemical_formula_weight         914.00
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                118.82(3)
_cell_angle_beta                 92.55(3)
_cell_angle_gamma                114.21(3)
_cell_formula_units_Z            2
_cell_length_a                   13.702(4)
_cell_length_b                   14.778(4)
_cell_length_c                   14.861(4)
_cell_measurement_temperature    446(2)
_cell_volume                     2291.5(17)
_diffrn_ambient_temperature      446(2)
_exptl_crystal_density_diffrn    1.325
_cod_database_code               4100382
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 1.0653(3) 0.1155(3) 0.3193(2) 0.0209(7) Uani 1 1 d . . .
C02 C 1.1264(3) 0.2411(3) 0.3846(2) 0.0220(7) Uani 1 1 d . . .
C03 C 1.1035(3) 0.2777(3) 0.4906(2) 0.0204(7) Uani 1 1 d . . .
C04 C 1.0281(3) 0.1718(3) 0.4821(2) 0.0196(7) Uani 1 1 d . . .
C05 C 0.9715(3) 0.1590(3) 0.5604(2) 0.0206(7) Uani 1 1 d . . .
C06 C 0.8606(3) 0.0749(3) 0.5271(2) 0.0206(7) Uani 1 1 d . . .
C07 C 0.7962(3) 0.0388(3) 0.5888(3) 0.0220(8) Uani 1 1 d . . .
H07 H 0.830(3) 0.067(3) 0.661(3) 0.026 Uiso 1 1 d . . .
C08 C 0.6871(3) -0.0424(3) 0.5356(2) 0.0213(7) Uani 1 1 d . . .
H08 H 0.634(3) -0.074(3) 0.565(2) 0.026 Uiso 1 1 d . . .
C09 C 0.6520(3) -0.0791(3) 0.4248(2) 0.0199(7) Uani 1 1 d . . .
C10 C 0.5477(3) -0.1560(3) 0.3504(2) 0.0190(7) Uani 1 1 d . . .
C11 C 0.5342(3) -0.1887(3) 0.2380(2) 0.0197(7) Uani 1 1 d . . .
C12 C 0.4466(3) -0.2039(3) 0.1685(2) 0.0194(7) Uani 1 1 d . . .
C13 C 0.4695(3) -0.2415(3) 0.0621(2) 0.0205(7) Uani 1 1 d . . .
C14 C 0.5733(3) -0.2407(3) 0.0754(2) 0.0214(7) Uani 1 1 d . . .
C15 C 0.6366(3) -0.2666(3) -0.0027(2) 0.0240(8) Uani 1 1 d . . .
C16 C 0.7515(3) -0.2022(3) 0.0280(2) 0.0222(8) Uani 1 1 d . . .
C17 C 0.8262(3) -0.2305(3) -0.0295(3) 0.0242(8) Uani 1 1 d . . .
H17 H 0.798(3) -0.303(3) -0.099(3) 0.029 Uiso 1 1 d . . .
C18 C 0.9365(3) -0.1555(3) 0.0241(3) 0.0245(8) Uani 1 1 d . . .
H18 H 0.996(3) -0.172(3) 0.002(3) 0.029 Uiso 1 1 d . . .
C19 C 0.9616(3) -0.0553(3) 0.1306(2) 0.0238(8) Uani 1 1 d . . .
C20 C 1.0636(3) 0.0364(3) 0.2072(2) 0.0235(8) Uani 1 1 d . . .
C21 C 1.0081(3) 0.0761(3) 0.3791(2) 0.0219(7) Uani 1 1 d . . .
H21 H 0.963(3) -0.007(3) 0.353(2) 0.026 Uiso 1 1 d . . .
C021 C 1.1908(3) 0.3148(3) 0.3520(3) 0.0253(8) Uani 1 1 d . . .
H021 H 1.194(3) 0.276(3) 0.279(3) 0.030 Uiso 1 1 d . . .
S22 S 0.77219(7) -0.00607(7) 0.39509(6) 0.0217(2) Uani 1 1 d . . .
C022 C 1.2536(3) 0.4380(3) 0.4117(3) 0.0303(8) Uani 1 1 d . . .
H022 H 1.298(3) 0.476(3) 0.372(3) 0.036 Uiso 1 1 d . . .
C23 C 0.6085(3) -0.2108(3) 0.1804(2) 0.0194(7) Uani 1 1 d . . .
H23 H 0.674(3) -0.212(3) 0.199(2) 0.023 Uiso 1 1 d . . .
C023 C 1.2685(3) 0.5186(3) 0.5183(3) 0.0326(9) Uani 1 1 d . . .
H023 H 1.318(3) 0.597(3) 0.541(3) 0.039 Uiso 1 1 d . . .
S24 S 0.83309(7) -0.06910(7) 0.15492(6) 0.0261(2) Uani 1 1 d . . .
C25 C 1.1717(3) 0.0534(3) 0.1867(2) 0.0210(7) Uani 1 1 d . . .
C26 C 1.1893(3) 0.0247(3) 0.0858(3) 0.0237(8) Uani 1 1 d . . .
H26 H 1.128(3) -0.005(3) 0.027(3) 0.028 Uiso 1 1 d . . .
C27 C 1.2910(3) 0.0342(3) 0.0702(3) 0.0290(8) Uani 1 1 d . . .
H27 H 1.296(3) 0.011(3) -0.002(3) 0.035 Uiso 1 1 d . . .
C28 C 1.3808(3) 0.0769(3) 0.1541(3) 0.0286(8) Uani 1 1 d . . .
C29 C 1.3654(3) 0.1115(3) 0.2552(3) 0.0243(8) Uani 1 1 d . . .
H29 H 1.431(3) 0.146(3) 0.315(3) 0.029 Uiso 1 1 d . . .
C30 C 1.2641(3) 0.1005(3) 0.2711(3) 0.0213(7) Uani 1 1 d . . .
H30 H 1.255(3) 0.120(3) 0.336(3) 0.026 Uiso 1 1 d . . .
C031 C 1.1473(3) 0.3926(3) 0.5796(3) 0.0246(8) Uani 1 1 d . . .
H031 H 1.122(3) 0.403(3) 0.641(3) 0.029 Uiso 1 1 d . . .
C31 C 1.4910(3) 0.0861(4) 0.1389(3) 0.0449(10) Uani 1 1 d . . .
H31A H 1.5413 0.1171 0.2061 0.067 Uiso 1 1 calc R . .
H31B H 1.5227 0.1383 0.1146 0.067 Uiso 1 1 calc R . .
H31C H 1.4796 0.0089 0.0862 0.067 Uiso 1 1 calc R . .
C32 C 1.0314(3) 0.2393(3) 0.6780(2) 0.0194(7) Uani 1 1 d . . .
C032 C 1.2218(3) 0.4997(3) 0.5931(3) 0.0298(8) Uani 1 1 d . . .
H032 H 1.246(3) 0.574(3) 0.669(3) 0.036 Uiso 1 1 d . . .
C33 C 1.1365(3) 0.2605(3) 0.7197(3) 0.0249(8) Uani 1 1 d . . .
H33 H 1.165(3) 0.217(3) 0.669(3) 0.030 Uiso 1 1 d . . .
C34 C 1.1911(3) 0.3369(3) 0.8301(3) 0.0263(8) Uani 1 1 d . . .
H34 H 1.256(3) 0.346(3) 0.852(3) 0.032 Uiso 1 1 d . . .
C35 C 1.1435(3) 0.3949(3) 0.9008(2) 0.0267(8) Uani 1 1 d . . .
C36 C 1.0399(3) 0.3746(3) 0.8590(3) 0.0274(8) Uani 1 1 d . . .
H36 H 1.005(3) 0.414(3) 0.907(3) 0.033 Uiso 1 1 d . . .
C37 C 0.9836(3) 0.2985(3) 0.7492(3) 0.0254(8) Uani 1 1 d . . .
H37 H 0.905(3) 0.279(3) 0.724(3) 0.030 Uiso 1 1 d . . .
C38 C 1.2055(3) 0.4800(3) 1.0200(3) 0.0385(10) Uani 1 1 d . . .
H38A H 1.2761 0.4827 1.0340 0.058 Uiso 1 1 calc R . .
H38B H 1.1612 0.4535 1.0594 0.058 Uiso 1 1 calc R . .
H38C H 1.2186 0.5578 1.0424 0.058 Uiso 1 1 calc R . .
C39 C 0.4466(3) -0.2098(3) 0.3786(2) 0.0211(7) Uani 1 1 d . . .
C40 C 0.4276(3) -0.1472(3) 0.4761(3) 0.0236(8) Uani 1 1 d . . .
H40 H 0.484(3) -0.064(3) 0.531(3) 0.028 Uiso 1 1 d . . .
C41 C 0.3285(3) -0.1980(3) 0.4958(3) 0.0279(8) Uani 1 1 d . . .
H41 H 0.320(3) -0.151(3) 0.564(3) 0.034 Uiso 1 1 d . . .
C42 C 0.2434(3) -0.3107(3) 0.4203(3) 0.0273(8) Uani 1 1 d . . .
C43 C 0.2615(3) -0.3751(3) 0.3230(3) 0.0262(8) Uani 1 1 d . . .
H43 H 0.207(3) -0.454(3) 0.269(3) 0.031 Uiso 1 1 d . . .
C44 C 0.3616(3) -0.3254(3) 0.3041(3) 0.0220(7) Uani 1 1 d . . .
H44 H 0.370(3) -0.370(3) 0.244(3) 0.026 Uiso 1 1 d . . .
C45 C 0.1326(3) -0.3620(4) 0.4397(3) 0.0392(10) Uani 1 1 d . . .
H45A H 0.0838 -0.4412 0.3786 0.059 Uiso 1 1 calc R . .
H45B H 0.0987 -0.3137 0.4501 0.059 Uiso 1 1 calc R . .
H45C H 0.1448 -0.3637 0.5029 0.059 Uiso 1 1 calc R . .
C46 C 0.5749(3) -0.3660(3) -0.1167(2) 0.0209(7) Uani 1 1 d . . .
C47 C 0.4975(3) -0.4785(3) -0.1424(2) 0.0235(8) Uani 1 1 d . . .
H47 H 0.482(3) -0.491(3) -0.089(3) 0.028 Uiso 1 1 d . . .
C48 C 0.4415(3) -0.5710(3) -0.2494(3) 0.0249(8) Uani 1 1 d . . .
H48 H 0.395(3) -0.649(3) -0.269(3) 0.030 Uiso 1 1 d . . .
C49 C 0.4568(3) -0.5549(3) -0.3332(2) 0.0213(7) Uani 1 1 d . . .
C50 C 0.5309(3) -0.4411(3) -0.3066(2) 0.0234(8) Uani 1 1 d . . .
H50 H 0.541(3) -0.422(3) -0.360(3) 0.028 Uiso 1 1 d . . .
C51 C 0.5903(3) -0.3495(3) -0.2011(2) 0.0238(8) Uani 1 1 d . . .
H51 H 0.639(3) -0.272(3) -0.186(2) 0.029 Uiso 1 1 d . . .
C52 C 0.3991(3) -0.6562(3) -0.4484(2) 0.0280(8) Uani 1 1 d . . .
H52A H 0.4199 -0.6277 -0.4944 0.042 Uiso 1 1 calc R . .
H52B H 0.3192 -0.6912 -0.4617 0.042 Uiso 1 1 calc R . .
H52C H 0.4210 -0.7147 -0.4632 0.042 Uiso 1 1 calc R . .
C121 C 0.3597(3) -0.1817(3) 0.1963(3) 0.0233(8) Uani 1 1 d . . .
H121 H 0.362(3) -0.152(3) 0.268(3) 0.028 Uiso 1 1 d . . .
C122 C 0.2692(3) -0.1977(3) 0.1322(3) 0.0275(8) Uani 1 1 d . . .
H122 H 0.218(3) -0.183(3) 0.166(3) 0.033 Uiso 1 1 d . . .
C123 C 0.2430(3) -0.2407(3) 0.0228(3) 0.0342(9) Uani 1 1 d . . .
H123 H 0.175(3) -0.255(3) -0.002(3) 0.041 Uiso 1 1 d . . .
C131 C 0.4017(3) -0.2722(3) -0.0314(3) 0.0290(8) Uani 1 1 d . . .
H131 H 0.427(3) -0.302(3) -0.094(3) 0.035 Uiso 1 1 d . . .
C132 C 0.3010(3) -0.2741(3) -0.0494(3) 0.0343(9) Uani 1 1 d . . .
H132 H 0.262(3) -0.304(3) -0.127(3) 0.041 Uiso 1 1 d . . .
Cl1 Cl 0.76603(9) 0.19224(10) 0.25280(8) 0.0490(3) Uani 1 1 d . A 2
Cl2 Cl 0.96655(12) 0.3122(4) 0.20595(13) 0.0588(10) Uani 0.878(11) 1 d P A 2
C1C C 0.9108(4) 0.2513(5) 0.2811(4) 0.0623(13) Uani 1 1 d . A 2
H1CA H 0.9289 0.1894 0.2657 0.075 Uiso 1 1 calc R A 2
H1CB H 0.9462 0.3128 0.3573 0.075 Uiso 1 1 calc R A 2
Cl2A Cl 0.9566(12) 0.253(2) 0.1922(11) 0.057(4) Uiso 0.122(11) 1 d P A 3
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 C21 1.389(4) . ?
C01 C02 1.416(4) . ?
C01 C20 1.497(4) . ?
C02 C021 1.398(4) . ?
C02 C03 1.495(4) . ?
C03 C031 1.387(4) . ?
C03 C04 1.414(4) . ?
C04 C21 1.405(4) . ?
C04 C05 1.472(4) . ?
C05 C06 1.375(4) . ?
C05 C32 1.487(4) . ?
C06 C07 1.435(4) . ?
C06 S22 1.757(3) . ?
C07 C08 1.345(5) . ?
C07 H07 0.95(3) . ?
C08 C09 1.447(4) . ?
C08 H08 0.94(3) . ?
C09 C10 1.368(4) . ?
C09 S22 1.772(3) . ?
C10 C11 1.476(4) . ?
C10 C39 1.482(4) . ?
C11 C23 1.399(4) . ?
C11 C12 1.414(4) . ?
C12 C121 1.389(5) . ?
C12 C13 1.499(4) . ?
C13 C131 1.390(4) . ?
C13 C14 1.422(5) . ?
C14 C23 1.398(4) . ?
C14 C15 1.477(4) . ?
C15 C16 1.371(4) . ?
C15 C46 1.482(4) . ?
C16 C17 1.428(5) . ?
C16 S24 1.763(3) . ?
C17 C18 1.347(5) . ?
C17 H17 0.96(3) . ?
C18 C19 1.446(4) . ?
C18 H18 0.97(3) . ?
C19 C20 1.380(5) . ?
C19 S24 1.762(3) . ?
C20 C25 1.470(5) . ?
C21 H21 0.98(3) . ?
C021 C022 1.391(5) . ?
C021 H021 0.97(3) . ?
C022 C023 1.387(5) . ?
C022 H022 1.06(3) . ?
C23 H23 0.93(3) . ?
C023 C032 1.393(5) . ?
C023 H023 0.94(4) . ?
C25 C30 1.398(4) . ?
C25 C26 1.410(4) . ?
C26 C27 1.383(5) . ?
C26 H26 0.96(3) . ?
C27 C28 1.392(5) . ?
C27 H27 0.97(3) . ?
C28 C29 1.392(4) . ?
C28 C31 1.497(5) . ?
C29 C30 1.374(5) . ?
C29 H29 0.99(3) . ?
C30 H30 0.90(3) . ?
C031 C032 1.392(5) . ?
C031 H031 0.96(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.387(5) . ?
C32 C37 1.397(5) . ?
C032 H032 1.03(3) . ?
C33 C34 1.392(5) . ?
C33 H33 0.95(3) . ?
C34 C35 1.384(5) . ?
C34 H34 0.86(4) . ?
C35 C36 1.372(5) . ?
C35 C38 1.511(4) . ?
C36 C37 1.389(5) . ?
C36 H36 0.97(3) . ?
C37 H37 1.00(3) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C44 1.389(5) . ?
C39 C40 1.400(4) . ?
C40 C41 1.380(5) . ?
C40 H40 0.98(3) . ?
C41 C42 1.371(5) . ?
C41 H41 0.96(3) . ?
C42 C43 1.399(5) . ?
C42 C45 1.506(5) . ?
C43 C44 1.381(5) . ?
C43 H43 0.95(3) . ?
C44 H44 0.86(3) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.393(5) . ?
C46 C51 1.397(4) . ?
C47 C48 1.385(4) . ?
C47 H47 0.92(3) . ?
C48 C49 1.385(4) . ?
C48 H48 0.94(3) . ?
C49 C50 1.392(5) . ?
C49 C52 1.495(4) . ?
C50 C51 1.374(4) . ?
C50 H50 0.97(3) . ?
C51 H51 0.96(3) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C121 C122 1.392(5) . ?
C121 H121 0.94(3) . ?
C122 C123 1.394(5) . ?
C122 H122 0.91(4) . ?
C123 C132 1.383(5) . ?
C123 H123 0.89(4) . ?
C131 C132 1.381(5) . ?
C131 H131 0.96(3) . ?
C132 H132 1.03(4) . ?
Cl1 C1C 1.739(5) . ?
Cl2 C1C 1.766(5) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?
