#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100319.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_4100319
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C44 H32 Br12 Fe10 N13'
_chemical_formula_weight         2260.25
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.514(3)
_cell_length_b                   25.738(5)
_cell_length_c                   25.254(5)
_cell_measurement_temperature    193(2)
_cell_volume                     7484(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    2.006
_cod_database_code               4100319
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, 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
Fe1 Fe -0.5000 0.48315(6) 0.32222(6) 0.0287(4) Uani 1 2 d S . .
Fe2 Fe -0.38208(9) 0.60817(4) 0.32387(4) 0.0220(3) Uani 1 1 d . . .
Fe3 Fe -0.5000 0.73303(6) 0.32184(6) 0.0333(4) Uani 1 2 d S . .
Fe4 Fe -0.5000 0.55400(8) 0.2500 0.0214(5) Uani 1 4 d S . .
Fe5 Fe -0.5000 0.66226(8) 0.2500 0.0205(5) Uani 1 4 d S . .
Br1 Br -0.66723(9) 0.44531(4) 0.36427(4) 0.0505(3) Uani 1 1 d . . .
Br2 Br -0.21332(8) 0.60707(4) 0.37678(3) 0.0432(3) Uani 1 1 d . . .
Br3 Br -0.33163(15) 0.77060(6) 0.36231(4) 0.0892(6) Uani 1 1 d . . .
N1 N -0.5000 0.5545(3) 0.3296(3) 0.0223(19) Uani 1 2 d S . .
N2 N -0.5000 0.6614(3) 0.3301(3) 0.0227(19) Uani 1 2 d S . .
N3 N -0.5000 0.4803(5) 0.2500 0.033(3) Uani 1 4 d S . .
N4 N -0.3722(7) 0.6078(3) 0.2500 0.0219(18) Uani 1 2 d S . .
N5 N -0.5000 0.7364(5) 0.2500 0.034(4) Uani 1 4 d S . .
N6 N -0.5000 -0.3322(4) 0.5072(4) 0.034(2) Uani 1 2 d S . .
N7 N -0.5000 0.0000 0.5000 0.045(4) Uani 1 4 d S . .
N8 N 0.0000 0.4383(5) 0.2500 0.031(3) Uani 1 4 d S . .
N9 N 0.0000 0.7331(5) 0.2500 0.028(3) Uani 1 4 d S . .
C1 C -0.5000 -0.2837(7) 0.4755(6) 0.061(4) Uani 1 2 d S . .
H1A H -0.5672 -0.2840 0.4531 0.073 Uiso 0.50 1 d PR . .
C2 C -0.5000 -0.2350(7) 0.5062(10) 0.090(7) Uani 1 2 d S . .
H2A H -0.5000 -0.2060 0.4823 0.135 Uiso 1 2 d SR . .
H2B H -0.5681 -0.2337 0.5281 0.135 Uiso 0.50 1 d PR . .
C3 C -0.3949(8) -0.3360(4) 0.5431(4) 0.044(2) Uani 1 1 d . . .
H3A H -0.3994 -0.3679 0.5627 0.053 Uiso 1 1 d R . .
H3B H -0.3971 -0.3078 0.5680 0.053 Uiso 1 1 d R . .
C4 C -0.2798(10) -0.3347(5) 0.5145(5) 0.083(4) Uani 1 1 d . . .
H4A H -0.2167 -0.3373 0.5393 0.125 Uiso 1 1 d R . .
H4B H -0.2762 -0.3632 0.4901 0.125 Uiso 1 1 d R . .
H4C H -0.2738 -0.3026 0.4954 0.125 Uiso 1 1 d R . .
C5 C -0.5000 -0.3778(7) 0.4678(5) 0.056(4) Uani 1 2 d S . .
H5A H -0.4328 -0.3747 0.4456 0.067 Uiso 0.50 1 d PR . .
C6 C -0.5000 -0.4309(6) 0.4923(7) 0.068(5) Uani 1 2 d S . .
H6A H -0.5000 -0.4567 0.4648 0.101 Uiso 1 2 d SR . .
H6B H -0.4319 -0.4349 0.5138 0.101 Uiso 0.50 1 d PR . .
C7 C -0.3921(19) -0.0165(9) 0.5295(8) 0.053(5) Uani 0.50 1 d P . .
C8 C -0.2771(15) 0.0000 0.5000 0.086(6) Uani 1 2 d S . .
C9 C -0.5000 0.0105(16) 0.5589(12) 0.25(3) Uani 1 2 d S . .
C10 C -0.5000 0.0812(12) 0.5621(9) 0.111(9) Uani 1 2 d S . .
C11 C -0.5000 0.0684(12) 0.5004(16) 0.172(15) Uani 1 2 d S . .
C12 C -0.0781(17) 0.4047(8) 0.2860(7) 0.043(5) Uani 0.50 1 d P . .
C13 C -0.1613(15) 0.3702(7) 0.2500 0.068(5) Uani 1 2 d S . .
C14 C -0.0736(15) 0.4715(7) 0.2867(7) 0.040(4) Uani 0.50 1 d P . .
C15 C -0.1633(16) 0.5057(7) 0.2500 0.072(5) Uani 1 2 d S . .
C16 C -0.096(2) 0.6897(11) 0.2500 0.164(14) Uani 1 2 d S . .
C17 C -0.036(2) 0.6335(10) 0.2500 0.052(9) Uani 0.50 2 d SP . .
C18 C -0.0864(17) 0.7285(8) 0.2981(8) 0.048(5) Uani 0.50 1 d P . .
C19 C 0.0000 0.7286(8) 0.3511(7) 0.094(7) Uani 1 2 d S . .
C20 C -0.055(2) 0.7854(13) 0.2500 0.182(15) Uani 1 2 d S . .
C21 C 0.0000 0.8339(9) 0.2500 0.086(9) Uani 1 4 d S . .
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
Fe1 N3 1.8254(16) . ?
Fe1 N1 1.847(9) . ?
Fe1 Br1 2.4049(14) . ?
Fe1 Br1 2.4049(14) 12_455 ?
Fe1 Fe4 2.579(2) . ?
Fe2 N4 1.8690(12) . ?
Fe2 N2 1.936(6) . ?
Fe2 N1 1.942(6) . ?
Fe2 Br2 2.3583(14) . ?
Fe2 Fe5 2.6948(15) . ?
Fe2 Fe4 2.6959(16) . ?
Fe2 Fe2 2.716(2) 12_455 ?
Fe3 N5 1.8164(17) . ?
Fe3 N2 1.855(9) . ?
Fe3 Br3 2.3954(16) . ?
Fe3 Br3 2.3954(16) 12_455 ?
Fe3 Fe5 2.571(2) . ?
Fe4 N3 1.898(13) . ?
Fe4 N1 2.011(8) 10_556 ?
Fe4 N1 2.011(8) . ?
Fe4 N4 2.021(9) . ?
Fe4 N4 2.021(9) 3_455 ?
Fe4 Fe1 2.579(2) 10_556 ?
Fe4 Fe2 2.6959(16) 12_455 ?
Fe4 Fe2 2.6959(16) 3_455 ?
Fe4 Fe2 2.6959(16) 10_556 ?
Fe4 Fe5 2.786(3) . ?
Fe5 N5 1.909(13) . ?
Fe5 N2 2.024(8) 10_556 ?
Fe5 N2 2.024(8) . ?
Fe5 N4 2.031(9) 3_455 ?
Fe5 N4 2.031(9) . ?
Fe5 Fe3 2.571(2) 10_556 ?
Fe5 Fe2 2.6948(15) 3_455 ?
Fe5 Fe2 2.6948(15) 12_455 ?
Fe5 Fe2 2.6948(15) 10_556 ?
N1 Fe2 1.942(6) 12_455 ?
N2 Fe2 1.936(6) 12_455 ?
N3 Fe1 1.8254(17) 10_556 ?
N4 Fe2 1.8690(12) 10_556 ?
N5 Fe3 1.8164(17) 10_556 ?
N6 C1 1.483(17) . ?
N6 C3 1.515(10) . ?
N6 C3 1.515(10) 12_455 ?
N6 C5 1.538(17) . ?
N7 C7 1.51(2) 12_455 ?
N7 C7 1.51(2) . ?
N7 C7 1.51(2) 9_456 ?
N7 C7 1.51(2) 4_556 ?
N7 C9 1.51(3) 9_456 ?
N7 C9 1.51(3) . ?
N7 C11 1.76(3) 9_456 ?
N7 C11 1.76(3) . ?
N8 C14 1.520(18) . ?
N8 C14 1.520(18) 10_556 ?
N8 C14 1.520(18) 12 ?
N8 C14 1.520(18) 3 ?
N8 C12 1.543(19) 10_556 ?
N8 C12 1.543(19) . ?
N8 C12 1.543(19) 12 ?
N8 C12 1.543(19) 3 ?
N9 C20 1.49(3) . ?
N9 C20 1.49(3) 3 ?
N9 C16 1.57(3) . ?
N9 C16 1.57(3) 3 ?
N9 C18 1.574(19) 10_556 ?
N9 C18 1.574(19) . ?
N9 C18 1.574(19) 12 ?
N9 C18 1.574(19) 3 ?
C1 C2 1.47(3) . ?
C1 H1A 0.9599 . ?
C2 H2A 0.9599 . ?
C2 H2B 0.9599 . ?
C3 C4 1.509(15) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9601 . ?
C4 H4C 0.9602 . ?
C5 C6 1.50(2) . ?
C5 H5A 0.9600 . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9599 . ?
C7 C8 1.58(3) . ?
C7 C9 1.61(3) . ?
C7 C7 1.71(4) 4_556 ?
C7 C11 1.97(4) 9_456 ?
C8 C7 1.58(3) 4_556 ?
C9 C7 1.61(3) 12_455 ?
C9 C10 1.82(5) . ?
C10 C11 1.59(4) . ?
C11 C7 1.97(4) 9_456 ?
C11 C7 1.97(4) 4_556 ?
C12 C13 1.59(2) . ?
C12 C14 1.72(3) . ?
C12 C12 1.80(4) 12 ?
C12 C12 1.82(4) 10_556 ?
C13 C12 1.59(2) 10_556 ?
C14 C15 1.64(2) . ?
C14 C14 1.70(4) 12 ?
C14 C14 1.85(3) 10_556 ?
C15 C14 1.64(2) 10_556 ?
C16 C18 1.57(2) . ?
C16 C18 1.57(2) 10_556 ?
C16 C17 1.60(4) . ?
C17 C17 0.83(5) 3 ?
C18 C19 1.67(3) . ?
C18 C20 1.94(3) . ?
C18 C18 1.99(4) 12 ?
C19 C18 1.67(3) 12 ?
C20 C20 1.26(5) 3 ?
C20 C21 1.40(4) . ?
C20 C18 1.94(3) 10_556 ?
C21 C20 1.40(4) 3 ?
