#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100654.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_4100654
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042938o
_journal_year                    2005
_chemical_formula_sum            'C34 H82 Cl6 Fe6 N2 Ni2 P2 S6'
_chemical_formula_weight         1438.54
_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                94.592(4)
_cell_angle_beta                 117.208(4)
_cell_angle_gamma                115.894(4)
_cell_formula_units_Z            1
_cell_length_a                   12.420(3)
_cell_length_b                   12.547(3)
_cell_length_c                   12.710(3)
_cell_measurement_temperature    273(2)
_cell_volume                     1484.6(6)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.609
_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               4100654
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
C8 C -0.1899(11) 0.9627(12) 0.0390(10) 0.051(3) Uani 1 1 d . . .
H8A H -0.1536 0.9529 -0.0111 0.077 Uiso 1 1 calc R . .
H8B H -0.2522 0.9928 0.0002 0.077 Uiso 1 1 calc R . .
H8C H -0.2422 0.8826 0.0447 0.077 Uiso 1 1 calc R . .
C7 C 0.2117(13) 1.2406(11) 0.7083(12) 0.049(3) Uani 1 1 d . . .
H7A H 0.1221 1.2358 0.6707 0.073 Uiso 1 1 calc R . .
H7B H 0.2826 1.3132 0.7845 0.073 Uiso 1 1 calc R . .
H7C H 0.2005 1.1655 0.7276 0.073 Uiso 1 1 calc R . .
C6 C 0.2592(11) 1.2523(10) 0.6165(9) 0.034(2) Uani 1 1 d . . .
H6A H 0.3471 1.2526 0.6527 0.041 Uiso 1 1 calc R . .
H6B H 0.2785 1.3318 0.6027 0.041 Uiso 1 1 calc R . .
C9 C 0.3806(12) 1.4348(10) 0.2730(11) 0.043(3) Uani 1 1 d . . .
H9A H 0.3269 1.4734 0.2664 0.064 Uiso 1 1 calc R . .
H9B H 0.3964 1.4361 0.2058 0.064 Uiso 1 1 calc R . .
H9C H 0.4710 1.4808 0.3528 0.064 Uiso 1 1 calc R . .
C10 C 0.7262(11) 0.4172(11) 0.2031(10) 0.038(3) Uani 1 1 d . . .
H10A H 0.7771 0.4449 0.2944 0.046 Uiso 1 1 calc R . .
H10B H 0.7282 0.4890 0.1786 0.046 Uiso 1 1 calc R . .
C15 C 1.0476(10) 0.4701(10) 0.1889(10) 0.037(3) Uani 1 1 d . . .
H15A H 1.0625 0.4082 0.2221 0.056 Uiso 1 1 calc R . .
H15B H 1.1382 0.5479 0.2262 0.056 Uiso 1 1 calc R . .
H15C H 1.0019 0.4400 0.0990 0.056 Uiso 1 1 calc R . .
C11 C 0.5715(11) 0.3145(12) 0.1479(12) 0.056(3) Uani 1 1 d . . .
H11A H 0.5228 0.2785 0.0580 0.084 Uiso 1 1 calc R . .
H11B H 0.5253 0.3502 0.1667 0.084 Uiso 1 1 calc R . .
H11C H 0.5686 0.2497 0.1840 0.084 Uiso 1 1 calc R . .
C3 C -0.0660(10) 1.0572(10) 0.1704(9) 0.037(3) Uani 1 1 d . . .
H3A H -0.1020 1.0577 0.2239 0.044 Uiso 1 1 calc R . .
H3B H -0.0245 1.1411 0.1658 0.044 Uiso 1 1 calc R . .
C14 C 0.9522(10) 0.4929(9) 0.2201(10) 0.030(2) Uani 1 1 d . . .
H14A H 0.9992 0.5229 0.3111 0.037 Uiso 1 1 calc R . .
H14B H 0.9427 0.5592 0.1907 0.037 Uiso 1 1 calc R . .
C5 C 0.2988(11) 1.3015(9) 0.2638(10) 0.033(2) Uani 1 1 d . . .
H5A H 0.3508 1.2615 0.2656 0.040 Uiso 1 1 calc R . .
H5B H 0.2069 1.2558 0.1837 0.040 Uiso 1 1 calc R . .
C13 C 0.7015(12) 0.4208(11) -0.0399(10) 0.046(3) Uani 1 1 d . . .
H13A H 0.6453 0.4414 -0.0203 0.069 Uiso 1 1 calc R . .
H13B H 0.6517 0.3837 -0.1298 0.069 Uiso 1 1 calc R . .
H13C H 0.7922 0.4963 -0.0083 0.069 Uiso 1 1 calc R . .
C12 C 0.7252(11) 0.3283(10) 0.0208(10) 0.040(3) Uani 1 1 d . . .
H12A H 0.7782 0.3052 -0.0027 0.048 Uiso 1 1 calc R . .
H12B H 0.6330 0.2522 -0.0121 0.048 Uiso 1 1 calc R . .
C1 C 0.1436(10) 1.1423(9) 0.4894(9) 0.029(2) Uani 1 1 d . . .
H1A H 0.0618 1.1510 0.4464 0.034 Uiso 1 1 calc R . .
H1B H 0.1118 1.0631 0.5048 0.034 Uiso 1 1 calc R . .
N1 N 0.8054(8) 0.3783(7) 0.1629(7) 0.0250(18) Uani 1 1 d . . .
C2 C 0.0495(9) 1.0271(9) 0.2297(9) 0.027(2) Uani 1 1 d . . .
H2A H 0.0795 1.0213 0.1723 0.033 Uiso 1 1 calc R . .
H2B H 0.0068 0.9442 0.2360 0.033 Uiso 1 1 calc R . .
C4 C 0.2743(10) 1.2923(9) 0.3712(10) 0.030(2) Uani 1 1 d . . .
H4A H 0.2055 1.3156 0.3582 0.036 Uiso 1 1 calc R . .
H4B H 0.3637 1.3533 0.4501 0.036 Uiso 1 1 calc R . .
Ni1 Ni 0.36450(12) 1.07487(10) 0.44945(11) 0.0213(3) Uani 1 1 d . . .
Fe2 Fe 0.28579(13) 0.86429(12) 0.29816(12) 0.0214(3) Uani 1 1 d . . .
Fe1 Fe 0.44174(13) 1.01446(12) 0.65231(12) 0.0207(3) Uani 1 1 d . . .
Fe3 Fe 0.62108(13) 1.20461(12) 0.49213(12) 0.0207(3) Uani 1 1 d . . .
S3 S 0.2404(2) 0.8806(2) 0.4538(2) 0.0221(5) Uani 1 1 d . . .
S1 S 0.5635(2) 1.2090(2) 0.6398(2) 0.0221(5) Uani 1 1 d . . .
S2 S 0.4143(2) 1.0643(2) 0.3008(2) 0.0222(5) Uani 1 1 d . . .
P1 P 0.2104(2) 1.1376(2) 0.3860(2) 0.0221(5) Uani 1 1 d . . .
Cl2 Cl 0.7149(2) 1.3979(2) 0.4804(2) 0.0289(6) Uani 1 1 d . . .
Cl3 Cl 0.3847(3) 1.0363(2) 0.7919(2) 0.0329(6) Uani 1 1 d . . .
Cl1 Cl 0.0811(2) 0.7524(2) 0.1089(2) 0.0313(6) Uani 1 1 d . . .
C17 C 0.9001(12) 0.3037(10) 0.3477(11) 0.043(3) Uani 1 1 d . . .
H17A H 0.9970 0.3706 0.3821 0.065 Uiso 1 1 calc R . .
H17B H 0.8989 0.2306 0.3661 0.065 Uiso 1 1 calc R . .
H17C H 0.8600 0.3308 0.3846 0.065 Uiso 1 1 calc R . .
C16 C 0.8114(11) 0.2703(10) 0.2044(10) 0.040(3) Uani 1 1 d . . .
H16A H 0.8512 0.2404 0.1680 0.048 Uiso 1 1 calc R . .
H16B H 0.7145 0.2013 0.1706 0.048 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
C8 C3 1.517(14) . ?
C7 C6 1.520(14) . ?
C6 C1 1.539(13) . ?
C9 C5 1.490(13) . ?
C10 C11 1.518(15) . ?
C10 N1 1.519(11) . ?
C15 C14 1.533(13) . ?
C3 C2 1.516(13) . ?
C14 N1 1.500(11) . ?
C5 C4 1.531(14) . ?
C13 C12 1.504(14) . ?
C12 N1 1.508(12) . ?
C1 P1 1.856(9) . ?
N1 C16 1.512(12) . ?
C2 P1 1.836(9) . ?
C4 P1 1.812(9) . ?
Ni1 P1 2.222(3) . ?
Ni1 S1 2.245(3) . ?
Ni1 S2 2.252(3) . ?
Ni1 S3 2.267(2) . ?
Fe2 Cl1 2.229(3) . ?
Fe2 S1 2.289(3) 2_676 ?
Fe2 S2 2.299(3) . ?
Fe2 S3 2.309(3) . ?
Fe2 Fe1 2.7504(18) 2_676 ?
Fe2 Fe3 2.7591(19) 2_676 ?
Fe1 Cl3 2.228(3) . ?
Fe1 S2 2.278(3) 2_676 ?
Fe1 S3 2.307(3) . ?
Fe1 S1 2.309(3) . ?
Fe1 Fe3 2.7465(18) 2_676 ?
Fe1 Fe2 2.7504(18) 2_676 ?
Fe3 Cl2 2.238(3) . ?
Fe3 S3 2.284(3) 2_676 ?
Fe3 S2 2.294(3) . ?
Fe3 S1 2.298(3) . ?
Fe3 Fe1 2.7465(18) 2_676 ?
Fe3 Fe2 2.7591(19) 2_676 ?
S3 Fe3 2.284(3) 2_676 ?
S1 Fe2 2.289(3) 2_676 ?
S2 Fe1 2.278(3) 2_676 ?
C17 C16 1.532(15) . ?
