#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/03/4100317.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_4100317
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C32 H80 Br10 Fe4 N6'
_chemical_formula_weight         1571.52
_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                108.305(5)
_cell_angle_beta                 103.908(5)
_cell_angle_gamma                107.892(5)
_cell_formula_units_Z            1
_cell_length_a                   11.502(3)
_cell_length_b                   11.882(3)
_cell_length_c                   12.206(3)
_cell_measurement_temperature    193(2)
_cell_volume                     1398.5(6)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.866
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4100317
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
Fe1 Fe 0.52654(4) 0.99319(3) 0.40066(3) 0.02191(9) Uani 1 1 d . . .
Fe2 Fe 0.27783(4) 0.72159(3) 0.35422(3) 0.02349(9) Uani 1 1 d . . .
Br1 Br 0.68902(3) 0.92823(3) 0.34550(3) 0.03753(8) Uani 1 1 d . . .
Br2 Br 0.41850(3) 1.04313(3) 0.24014(3) 0.03163(7) Uani 1 1 d . . .
Br3 Br 0.10536(3) 0.74270(3) 0.21695(3) 0.03742(8) Uani 1 1 d . . .
Br4 Br 0.34357(3) 0.56578(3) 0.23401(3) 0.03466(8) Uani 1 1 d . . .
Br5 Br 0.18282(3) 0.63051(3) 0.47950(3) 0.03775(8) Uani 1 1 d . . .
N1 N 0.4111(2) 0.8748(2) 0.4390(2) 0.0269(5) Uani 1 1 d . . .
N2 N -0.1405(2) 0.8020(2) 0.6423(2) 0.0276(5) Uani 1 1 d . . .
N3 N 0.3116(3) 0.6669(2) -0.0966(2) 0.0344(6) Uani 1 1 d . . .
C1 C -0.2826(3) 0.7458(3) 0.5561(3) 0.0336(7) Uani 1 1 d . . .
H1A H -0.2869 0.7805 0.4920 0.040 Uiso 1 1 calc R . .
H1B H -0.3332 0.7762 0.6046 0.040 Uiso 1 1 calc R . .
C2 C -0.3480(4) 0.5985(3) 0.4915(3) 0.0494(8) Uani 1 1 d . . .
H2A H -0.2975 0.5670 0.4448 0.074 Uiso 1 1 calc R . .
H2B H -0.4377 0.5701 0.4342 0.074 Uiso 1 1 calc R . .
H2C H -0.3510 0.5629 0.5537 0.074 Uiso 1 1 calc R . .
C3 C -0.1265(3) 0.7533(3) 0.7429(3) 0.0336(7) Uani 1 1 d . . .
H3A H -0.0319 0.7907 0.7952 0.040 Uiso 1 1 calc R . .
H3B H -0.1572 0.6575 0.7030 0.040 Uiso 1 1 calc R . .
C4 C -0.2005(4) 0.7848(3) 0.8265(3) 0.0468(8) Uani 1 1 d . . .
H4A H -0.1692 0.8796 0.8690 0.070 Uiso 1 1 calc R . .
H4B H -0.1855 0.7493 0.8883 0.070 Uiso 1 1 calc R . .
H4C H -0.2949 0.7461 0.7765 0.070 Uiso 1 1 calc R . .
C5 C -0.0951(3) 0.9495(3) 0.6980(3) 0.0359(7) Uani 1 1 d . . .
H5A H -0.1015 0.9782 0.6298 0.043 Uiso 1 1 calc R . .
H5B H -0.1560 0.9710 0.7371 0.043 Uiso 1 1 calc R . .
C6 C 0.0436(3) 1.0257(3) 0.7936(4) 0.0511(9) Uani 1 1 d . . .
H6A H 0.0499 1.0025 0.8644 0.077 Uiso 1 1 calc R . .
H6B H 0.0659 1.1192 0.8222 0.077 Uiso 1 1 calc R . .
H6C H 0.1051 1.0048 0.7563 0.077 Uiso 1 1 calc R . .
C7 C -0.0560(3) 0.7618(3) 0.5729(3) 0.0346(7) Uani 1 1 d . . .
H7A H 0.0361 0.8020 0.6326 0.042 Uiso 1 1 calc R . .
H7B H -0.0863 0.6661 0.5413 0.042 Uiso 1 1 calc R . .
C8 C -0.0580(3) 0.7988(3) 0.4657(3) 0.0439(8) Uani 1 1 d . . .
H8A H -0.1489 0.7606 0.4064 0.066 Uiso 1 1 calc R . .
H8B H -0.0045 0.7659 0.4242 0.066 Uiso 1 1 calc R . .
H8C H -0.0220 0.8939 0.4966 0.066 Uiso 1 1 calc R . .
C9 C 0.2109(3) 0.6630(3) -0.0361(3) 0.0380(7) Uani 1 1 d . . .
H9A H 0.2175 0.6114 0.0131 0.046 Uiso 1 1 calc R . .
H9B H 0.2339 0.7529 0.0227 0.046 Uiso 1 1 calc R . .
C10 C 0.0703(4) 0.6066(4) -0.1236(4) 0.0679(12) Uani 1 1 d . . .
H10A H 0.0602 0.6615 -0.1674 0.102 Uiso 1 1 calc R . .
H10B H 0.0125 0.6032 -0.0763 0.102 Uiso 1 1 calc R . .
H10C H 0.0466 0.5184 -0.1841 0.102 Uiso 1 1 calc R . .
C11 C 0.4444(3) 0.7363(3) 0.0086(3) 0.0323(6) Uani 1 1 d . . .
H11A H 0.4454 0.6889 0.0623 0.039 Uiso 1 1 calc R . .
H11B H 0.4545 0.8246 0.0594 0.039 Uiso 1 1 calc R . .
C12 C 0.5628(4) 0.7501(4) -0.0289(4) 0.0543(10) Uani 1 1 d . . .
H12A H 0.5543 0.6636 -0.0798 0.081 Uiso 1 1 calc R . .
H12B H 0.6432 0.7931 0.0458 0.081 Uiso 1 1 calc R . .
H12C H 0.5672 0.8025 -0.0770 0.081 Uiso 1 1 calc R . .
C13 C 0.3001(4) 0.7372(3) -0.1808(3) 0.0475(9) Uani 1 1 d . . .
H13A H 0.3719 0.7439 -0.2131 0.057 Uiso 1 1 calc R . .
H13B H 0.2157 0.6833 -0.2529 0.057 Uiso 1 1 calc R . .
C14 C 0.3061(3) 0.8715(3) -0.1208(3) 0.0445(8) Uani 1 1 d . . .
H14A H 0.2311 0.8657 -0.0948 0.067 Uiso 1 1 calc R . .
H14B H 0.3030 0.9107 -0.1805 0.067 Uiso 1 1 calc R . .
H14C H 0.3883 0.9257 -0.0480 0.067 Uiso 1 1 calc R . .
C15 C 0.2902(5) 0.5309(3) -0.1790(3) 0.0617(12) Uani 1 1 d . . .
H15A H 0.2024 0.4890 -0.2465 0.074 Uiso 1 1 calc R . .
H15B H 0.3566 0.5386 -0.2181 0.074 Uiso 1 1 calc R . .
C16 C 0.2983(4) 0.4420(3) -0.1144(3) 0.0612(11) Uani 1 1 d . . .
H16A H 0.3846 0.4821 -0.0470 0.092 Uiso 1 1 calc R . .
H16B H 0.2865 0.3580 -0.1745 0.092 Uiso 1 1 calc R . .
H16C H 0.2291 0.4283 -0.0801 0.092 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
Fe1 N1 1.873(2) 2_676 ?
Fe1 N1 1.877(2) . ?
Fe1 Br1 2.3889(6) . ?
Fe1 Br2 2.3975(6) . ?
Fe1 Fe1 2.6088(9) 2_676 ?
Fe2 N1 1.753(2) . ?
Fe2 Br3 2.4036(6) . ?
Fe2 Br5 2.4125(6) . ?
Fe2 Br4 2.4164(6) . ?
N1 Fe1 1.873(2) 2_676 ?
N2 C3 1.509(3) . ?
N2 C1 1.512(4) . ?
N2 C7 1.522(3) . ?
N2 C5 1.524(3) . ?
N3 C11 1.510(4) . ?
N3 C9 1.512(4) . ?
N3 C15 1.517(4) . ?
N3 C13 1.521(3) . ?
C1 C2 1.514(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.510(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.510(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.503(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.503(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.516(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.504(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.514(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
