#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:16:23 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178500 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/20/4062021.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_4062021
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C26 H30 N S10 Sb'
_chemical_formula_weight         798.86
_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                 112.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.800(3)
_cell_length_b                   12.457(3)
_cell_length_c                   17.418(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3356.6(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.581
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4062021
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
Sb Sb 0.753844(10) 0.512878(12) 0.268307(10) 0.03442(5) Uani 1 1 d . . .
S1 S 0.62310(5) 0.38973(6) 0.22143(4) 0.04642(17) Uani 1 1 d . . .
S2 S 0.67003(5) 0.58818(5) 0.11700(4) 0.05050(18) Uani 1 1 d . . .
S3 S 0.57136(5) 0.26701(6) 0.06285(4) 0.04899(18) Uani 1 1 d . . .
S4 S 0.61554(5) 0.43339(6) -0.02627(4) 0.0555(2) Uani 1 1 d . . .
S5 S 0.44633(6) 0.77615(8) 0.11015(5) 0.0745(3) Uani 1 1 d . . .
S6 S 0.83124(5) 0.38293(5) 0.20056(5) 0.05326(19) Uani 1 1 d . . .
S7 S 0.88187(5) 0.63005(6) 0.28120(4) 0.04853(18) Uani 1 1 d . . .
S8 S 0.87706(5) 0.46533(6) 0.06193(5) 0.0563(2) Uani 1 1 d . . .
S9 S 0.92475(5) 0.67473(6) 0.13336(5) 0.05233(19) Uani 1 1 d . . .
S10 S 0.93745(6) 0.62742(7) -0.02832(5) 0.0686(2) Uani 1 1 d . . .
C1 C 0.60542(16) 0.3867(2) 0.11667(15) 0.0393(6) Uani 1 1 d . . .
C2 C 0.62565(17) 0.4668(2) 0.07450(14) 0.0418(6) Uani 1 1 d . . .
C3 C 0.57885(17) 0.3038(2) -0.02935(16) 0.0476(7) Uani 1 1 d . . .
C4 C 0.87144(16) 0.4842(2) 0.15873(16) 0.0453(6) Uani 1 1 d . . .
C5 C 0.89278(16) 0.5835(2) 0.19194(17) 0.0451(7) Uani 1 1 d . . .
C6 C 0.91420(17) 0.5905(2) 0.05107(18) 0.0503(7) Uani 1 1 d . . .
C7 C 0.69854(16) 0.63496(19) 0.32028(14) 0.0356(6) Uani 1 1 d . . .
C8 C 0.75078(17) 0.6848(2) 0.39321(16) 0.0478(7) Uani 1 1 d . . .
H8 H 0.8094 0.6685 0.4172 0.057 Uiso 1 1 calc R . .
C9 C 0.7163(2) 0.7589(2) 0.43078(17) 0.0536(7) Uani 1 1 d . . .
H9 H 0.7518 0.7931 0.4796 0.064 Uiso 1 1 calc R . .
C10 C 0.6306(2) 0.7817(2) 0.39643(18) 0.0552(8) Uani 1 1 d . . .
H10 H 0.6073 0.8305 0.4223 0.066 Uiso 1 1 calc R . .
C11 C 0.57859(19) 0.7334(2) 0.32424(18) 0.0563(8) Uani 1 1 d . . .
H11 H 0.5199 0.7496 0.3008 0.068 Uiso 1 1 calc R . .
C12 C 0.61258(17) 0.6603(2) 0.28569(17) 0.0478(7) Uani 1 1 d . . .
H12 H 0.5769 0.6281 0.2360 0.057 Uiso 1 1 calc R . .
C13 C 0.81383(17) 0.4302(2) 0.38548(15) 0.0408(6) Uani 1 1 d . . .
C14 C 0.76218(19) 0.3919(2) 0.42470(16) 0.0515(7) Uani 1 1 d . . .
H14 H 0.7027 0.4021 0.4002 0.062 Uiso 1 1 calc R . .
C15 C 0.7981(2) 0.3388(2) 0.49991(18) 0.0622(8) Uani 1 1 d . . .
H15 H 0.7626 0.3106 0.5247 0.075 Uiso 1 1 calc R . .
C16 C 0.8854(3) 0.3275(3) 0.5379(2) 0.0699(10) Uani 1 1 d . . .
H16 H 0.9096 0.2932 0.5893 0.084 Uiso 1 1 calc R . .
C17 C 0.9371(2) 0.3662(3) 0.5010(2) 0.0707(10) Uani 1 1 d . . .
H17 H 0.9968 0.3588 0.5275 0.085 Uiso 1 1 calc R . .
C18 C 0.90221(18) 0.4168(2) 0.42399(19) 0.0577(8) Uani 1 1 d . . .
H18 H 0.9381 0.4414 0.3985 0.069 Uiso 1 1 calc R . .
N N 0.73989(16) 0.99740(17) 0.21673(14) 0.0571(6) Uani 1 1 d . . .
C19 C 0.7667(2) 1.1116(2) 0.2439(2) 0.0733(10) Uani 1 1 d . . .
H19A H 0.7157 1.1569 0.2226 0.088 Uiso 1 1 calc R . .
H19B H 0.8058 1.1354 0.2185 0.088 Uiso 1 1 calc R . .
C20 C 0.8102(3) 1.1280(3) 0.3370(2) 0.1154(16) Uani 1 1 d . . .
H20A H 0.8251 1.2024 0.3486 0.173 Uiso 1 1 calc R . .
H20B H 0.8616 1.0851 0.3589 0.173 Uiso 1 1 calc R . .
H20C H 0.7714 1.1071 0.3628 0.173 Uiso 1 1 calc R . .
C21 C 0.6966(2) 0.9992(3) 0.12278(19) 0.0745(9) Uani 1 1 d . . .
H21A H 0.6489 1.0496 0.1069 0.089 Uiso 1 1 calc R . .
H21B H 0.7378 1.0263 0.1010 0.089 Uiso 1 1 calc R . .
C22 C 0.6625(3) 0.8931(4) 0.0813(3) 0.1187(16) Uani 1 1 d . . .
H22A H 0.6370 0.9027 0.0220 0.178 Uiso 1 1 calc R . .
H22B H 0.6197 0.8665 0.1003 0.178 Uiso 1 1 calc R . .
H22C H 0.7092 0.8426 0.0953 0.178 Uiso 1 1 calc R . .
C23 C 0.6784(3) 0.9554(3) 0.2540(2) 0.0829(11) Uani 1 1 d . . .
H23A H 0.6622 0.8826 0.2342 0.099 Uiso 1 1 calc R . .
H23B H 0.7089 0.9520 0.3140 0.099 Uiso 1 1 calc R . .
C24 C 0.5969(3) 1.0200(4) 0.2346(3) 0.1111(14) Uani 1 1 d . . .
H24A H 0.5625 0.9878 0.2614 0.167 Uiso 1 1 calc R . .
H24B H 0.5645 1.0214 0.1755 0.167 Uiso 1 1 calc R . .
H24C H 0.6117 1.0920 0.2548 0.167 Uiso 1 1 calc R . .
C25 C 0.8169(3) 0.9236(3) 0.2442(2) 0.0854(12) Uani 1 1 d . . .
H25A H 0.8417 0.9219 0.3047 0.102 Uiso 1 1 calc R . .
H25B H 0.7966 0.8517 0.2251 0.102 Uiso 1 1 calc R . .
C26 C 0.8874(3) 0.9511(4) 0.2149(4) 0.1328(19) Uani 1 1 d . . .
H26A H 0.9331 0.8993 0.2363 0.199 Uiso 1 1 calc R . .
H26B H 0.9096 1.0213 0.2347 0.199 Uiso 1 1 calc R . .
H26C H 0.8646 0.9503 0.1551 0.199 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
Sb C13 2.154(3) . ?
Sb C7 2.157(2) . ?
Sb S7 2.5358(8) . ?
Sb S1 2.5389(8) . ?
Sb S6 2.6267(8) . ?
Sb S2 2.6296(11) . ?
S1 C1 1.731(2) . ?
S2 C2 1.721(3) . ?
S3 C3 1.721(3) . ?
S3 C1 1.736(3) . ?
S4 C3 1.721(3) . ?
S4 C2 1.746(2) . ?
S5 C3 1.639(3) 3_665 ?
S6 C4 1.721(3) . ?
S7 C5 1.735(3) . ?
S8 C6 1.717(3) . ?
S8 C4 1.741(3) . ?
S9 C6 1.729(3) . ?
S9 C5 1.746(3) . ?
S10 C6 1.642(3) . ?
C1 C2 1.358(3) . ?
C3 S5 1.639(3) 3_665 ?
C4 C5 1.353(4) . ?
C7 C12 1.367(3) . ?
C7 C8 1.378(3) . ?
C8 C9 1.383(4) . ?
C9 C10 1.356(4) . ?
C10 C11 1.360(4) . ?
C11 C12 1.380(4) . ?
C13 C18 1.381(4) . ?
C13 C14 1.382(4) . ?
C14 C15 1.379(4) . ?
C15 C16 1.362(5) . ?
C16 C17 1.356(5) . ?
C17 C18 1.387(4) . ?
N C25 1.505(4) . ?
N C21 1.510(4) . ?
N C19 1.511(4) . ?
N C23 1.512(4) . ?
C19 C20 1.511(5) . ?
C21 C22 1.507(5) . ?
C23 C24 1.509(5) . ?
C25 C26 1.501(5) . ?
