#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100454.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_4100454
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042958q
_journal_year                    2005
_chemical_formula_sum            'C72 H98 Mn S2'
_chemical_formula_weight         1082.56
_chemical_name_common            (Bert*S)2Mn
_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                69.444(11)
_cell_angle_beta                 75.886(11)
_cell_angle_gamma                80.284(12)
_cell_formula_units_Z            1
_cell_length_a                   10.3845(15)
_cell_length_b                   11.6674(17)
_cell_length_c                   14.568(2)
_cell_measurement_temperature    130(2)
_cell_volume                     1596.0(4)
_diffrn_ambient_temperature      130(2)
_exptl_crystal_density_diffrn    1.126
_cod_database_code               4100454
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
Mn1 Mn 0.0000 0.0000 0.0000 0.0493(2) Uani 1 2 d S . .
S1 S -0.13001(7) -0.05142(5) 0.15878(4) 0.03833(19) Uani 1 1 d . . .
C1 C -0.1699(2) 0.07229(19) 0.20735(15) 0.0218(5) Uani 1 1 d . . .
C2 C -0.1438(2) 0.19461(18) 0.15182(15) 0.0215(5) Uani 1 1 d . . .
C3 C -0.1809(2) 0.28518(19) 0.19738(15) 0.0233(5) Uani 1 1 d . . .
H3A H -0.1630 0.3677 0.1595 0.028 Uiso 1 1 calc R . .
C4 C -0.2435(2) 0.25696(19) 0.29698(15) 0.0241(5) Uani 1 1 d . . .
H4A H -0.2671 0.3192 0.3277 0.029 Uiso 1 1 calc R . .
C5 C -0.2711(2) 0.13758(19) 0.35111(15) 0.0224(5) Uani 1 1 d . . .
H5A H -0.3160 0.1186 0.4191 0.027 Uiso 1 1 calc R . .
C6 C -0.2351(2) 0.04429(18) 0.30875(15) 0.0194(5) Uani 1 1 d . . .
C7 C -0.2726(2) -0.08252(18) 0.37432(14) 0.0194(5) Uani 1 1 d . . .
C8 C -0.1893(2) -0.16196(18) 0.43745(15) 0.0193(5) Uani 1 1 d . . .
C9 C -0.2371(2) -0.27057(18) 0.50714(15) 0.0214(5) Uani 1 1 d . . .
H9A H -0.1803 -0.3256 0.5488 0.026 Uiso 1 1 calc R . .
C10 C -0.3653(2) -0.30120(18) 0.51780(14) 0.0199(5) Uani 1 1 d . . .
C11 C -0.4432(2) -0.22333(18) 0.45241(14) 0.0211(5) Uani 1 1 d . . .
H11A H -0.5296 -0.2444 0.4571 0.025 Uiso 1 1 calc R . .
C12 C -0.3994(2) -0.11441(18) 0.37941(14) 0.0190(5) Uani 1 1 d . . .
C13 C -0.0751(2) 0.23375(18) 0.04360(15) 0.0206(5) Uani 1 1 d . . .
C14 C 0.0584(2) 0.26241(18) 0.01822(15) 0.0227(5) Uani 1 1 d . . .
C15 C 0.1169(2) 0.31094(18) -0.08289(15) 0.0217(5) Uani 1 1 d . . .
H15A H 0.2067 0.3307 -0.1000 0.026 Uiso 1 1 calc R . .
C16 C 0.0498(2) 0.33135(17) -0.15883(15) 0.0205(5) Uani 1 1 d . . .
C17 C -0.0826(2) 0.30249(18) -0.13193(15) 0.0221(5) Uani 1 1 d . . .
H17A H -0.1303 0.3162 -0.1833 0.027 Uiso 1 1 calc R . .
C18 C -0.1470(2) 0.25440(18) -0.03254(15) 0.0209(5) Uani 1 1 d . . .
C19 C -0.2945(2) 0.2335(2) -0.00626(17) 0.0275(5) Uani 1 1 d . . .
H19A H -0.3112 0.1675 0.0602 0.033 Uiso 1 1 calc R . .
C20 C -0.3365(2) 0.1910(3) -0.0822(2) 0.0467(7) Uani 1 1 d . . .
H20A H -0.2754 0.1211 -0.0932 0.070 Uiso 1 1 calc R . .
H20B H -0.3335 0.2587 -0.1457 0.070 Uiso 1 1 calc R . .
H20C H -0.4274 0.1661 -0.0564 0.070 Uiso 1 1 calc R . .
C21 C -0.3807(2) 0.3497(2) 0.0038(2) 0.0396(6) Uani 1 1 d . . .
H21A H -0.3574 0.3733 0.0556 0.059 Uiso 1 1 calc R . .
H21B H -0.4750 0.3341 0.0225 0.059 Uiso 1 1 calc R . .
H21C H -0.3651 0.4164 -0.0602 0.059 Uiso 1 1 calc R . .
C22 C 0.1155(2) 0.38089(19) -0.26914(15) 0.0242(5) Uani 1 1 d . . .
H22A H 0.1106 0.3183 -0.3003 0.029 Uiso 1 1 calc R . .
C23 C 0.0396(2) 0.4992(2) -0.32313(17) 0.0354(6) Uani 1 1 d . . .
H23A H -0.0535 0.4849 -0.3145 0.053 Uiso 1 1 calc R . .
H23B H 0.0803 0.5255 -0.3946 0.053 Uiso 1 1 calc R . .
H23C H 0.0433 0.5634 -0.2951 0.053 Uiso 1 1 calc R . .
C24 C 0.2619(2) 0.3989(2) -0.28578(16) 0.0306(5) Uani 1 1 d . . .
H24A H 0.3104 0.3206 -0.2545 0.046 Uiso 1 1 calc R . .
H24B H 0.2708 0.4597 -0.2558 0.046 Uiso 1 1 calc R . .
H24C H 0.2991 0.4281 -0.3577 0.046 Uiso 1 1 calc R . .
C25 C 0.1391(2) 0.2471(2) 0.09627(16) 0.0308(5) Uani 1 1 d . . .
H25A H 0.0850 0.2063 0.1637 0.037 Uiso 1 1 calc R . .
C26 C 0.2695(3) 0.1665(3) 0.0815(2) 0.0549(8) Uani 1 1 d . . .
H26A H 0.2497 0.0837 0.0901 0.082 Uiso 1 1 calc R . .
H26B H 0.3210 0.1619 0.1310 0.082 Uiso 1 1 calc R . .
H26C H 0.3213 0.2022 0.0140 0.082 Uiso 1 1 calc R . .
C27 C 0.1701(3) 0.3707(3) 0.0944(2) 0.0495(7) Uani 1 1 d . . .
H27A H 0.0869 0.4232 0.1028 0.074 Uiso 1 1 calc R . .
H27B H 0.2275 0.4101 0.0301 0.074 Uiso 1 1 calc R . .
H27C H 0.2161 0.3584 0.1489 0.074 Uiso 1 1 calc R . .
C28 C -0.0499(2) -0.1323(2) 0.43219(16) 0.0252(5) Uani 1 1 d . . .
H28A H -0.0425 -0.0435 0.3922 0.030 Uiso 1 1 calc R . .
C29 C -0.0228(2) -0.1523(2) 0.53560(17) 0.0334(6) Uani 1 1 d . . .
H29A H -0.0917 -0.1043 0.5698 0.050 Uiso 1 1 calc R . .
H29B H 0.0649 -0.1257 0.5282 0.050 Uiso 1 1 calc R . .
H29C H -0.0243 -0.2397 0.5751 0.050 Uiso 1 1 calc R . .
C30 C 0.0570(2) -0.2081(3) 0.3788(2) 0.0505(8) Uani 1 1 d . . .
H30A H 0.0459 -0.1875 0.3097 0.076 Uiso 1 1 calc R . .
H30B H 0.0477 -0.2958 0.4139 0.076 Uiso 1 1 calc R . .
H30C H 0.1456 -0.1894 0.3786 0.076 Uiso 1 1 calc R . .
C31 C -0.4188(2) -0.41394(19) 0.60161(15) 0.0255(5) Uani 1 1 d . . .
H31A H -0.5129 -0.4163 0.5972 0.031 Uiso 1 1 calc R . .
C32 C -0.4219(2) -0.4047(2) 0.70431(16) 0.0349(6) Uani 1 1 d . . .
H32A H -0.4693 -0.3261 0.7087 0.052 Uiso 1 1 calc R . .
H32B H -0.3305 -0.4098 0.7135 0.052 Uiso 1 1 calc R . .
H32C H -0.4680 -0.4724 0.7566 0.052 Uiso 1 1 calc R . .
C33 C -0.3416(3) -0.5340(2) 0.59216(18) 0.0371(6) Uani 1 1 d . . .
H33A H -0.3459 -0.5417 0.5281 0.056 Uiso 1 1 calc R . .
H33B H -0.3809 -0.6034 0.6472 0.056 Uiso 1 1 calc R . .
H33C H -0.2483 -0.5341 0.5951 0.056 Uiso 1 1 calc R . .
C34 C -0.4889(2) -0.03312(19) 0.30844(15) 0.0231(5) Uani 1 1 d . . .
H34A H -0.4384 0.0375 0.2611 0.028 Uiso 1 1 calc R . .
C35 C -0.5219(3) -0.1015(2) 0.24605(19) 0.0435(7) Uani 1 1 d . . .
H35A H -0.5782 -0.0463 0.2004 0.065 Uiso 1 1 calc R . .
H35B H -0.5696 -0.1728 0.2905 0.065 Uiso 1 1 calc R . .
H35C H -0.4392 -0.1293 0.2073 0.065 Uiso 1 1 calc R . .
C36 C -0.6163(2) 0.0201(2) 0.36327(17) 0.0376(6) Uani 1 1 d . . .
H36A H -0.5932 0.0633 0.4031 0.056 Uiso 1 1 calc R . .
H36B H -0.6708 -0.0466 0.4076 0.056 Uiso 1 1 calc R . .
H36C H -0.6667 0.0779 0.3144 0.056 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
Mn1 S1 2.3041(7) . ?
Mn1 S1 2.3041(7) 2 ?
S1 C1 1.769(2) . ?
C1 C2 1.406(3) . ?
C1 C6 1.413(3) . ?
C2 C3 1.391(3) . ?
C2 C13 1.503(3) . ?
C3 C4 1.383(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.508(3) . ?
C7 C8 1.404(3) . ?
C7 C12 1.406(3) . ?
C8 C9 1.395(3) . ?
C8 C28 1.523(3) . ?
C9 C10 1.395(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(3) . ?
C10 C31 1.522(3) . ?
C11 C12 1.401(3) . ?
C11 H11A 0.9500 . ?
C12 C34 1.522(3) . ?
C13 C14 1.411(3) . ?
C13 C18 1.415(3) . ?
C14 C15 1.398(3) . ?
C14 C25 1.516(3) . ?
C15 C16 1.379(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.400(3) . ?
C16 C22 1.526(3) . ?
C17 C18 1.394(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.525(3) . ?
C19 C21 1.526(3) . ?
C19 C20 1.534(3) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.520(3) . ?
C22 C23 1.522(3) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.519(3) . ?
C25 C26 1.528(3) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.530(3) . ?
C28 C30 1.533(3) . ?
C28 H28A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.526(3) . ?
C31 C32 1.529(3) . ?
C31 H31A 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.526(3) . ?
C34 C35 1.528(3) . ?
C34 H34A 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
