#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100655.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_4100655
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042938o
_journal_year                    2005
_chemical_formula_sum            'C37 H70 Cl4 Cu4 Fe4 P4 S6'
_chemical_formula_weight         1450.53
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.947(2)
_cell_length_b                   16.975(2)
_cell_length_c                   20.846(3)
_cell_measurement_temperature    150(2)
_cell_volume                     5996.7(13)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.607
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4100655
#BEGIN Tags that were not found in dictionaries:
_ratio_trasmission_factors       0.764129
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
C12 C 0.6354(3) 0.3916(2) 0.06739(18) 0.0559(10) Uani 1 1 d . . .
H12A H 0.6776 0.4253 0.0507 0.084 Uiso 1 1 calc R . .
H12B H 0.6338 0.3956 0.1143 0.084 Uiso 1 1 calc R . .
H12C H 0.5846 0.4087 0.0496 0.084 Uiso 1 1 calc R . .
C19 C 0.7326(3) 0.1502(3) -0.24366(17) 0.0693(14) Uani 1 1 d . . .
H19A H 0.6793 0.1412 -0.2604 0.104 Uiso 1 1 calc R . .
H19B H 0.7691 0.1126 -0.2633 0.104 Uiso 1 1 calc R . .
H19C H 0.7493 0.2040 -0.2540 0.104 Uiso 1 1 calc R . .
C11 C 0.6510(3) 0.3064(2) 0.04810(16) 0.0512(9) Uani 1 1 d . . .
H11A H 0.6082 0.2725 0.0651 0.061 Uiso 1 1 calc R . .
H11B H 0.7013 0.2887 0.0674 0.061 Uiso 1 1 calc R . .
C15 C 0.9162(2) 0.1290(3) -0.0029(2) 0.0652(12) Uani 1 1 d . . .
H15A H 0.9404 0.1558 -0.0396 0.098 Uiso 1 1 calc R . .
H15B H 0.9398 0.0766 0.0020 0.098 Uiso 1 1 calc R . .
H15C H 0.9254 0.1599 0.0361 0.098 Uiso 1 1 calc R . .
C9 C 0.4690(3) 0.3153(3) 0.2132(2) 0.0722(14) Uani 1 1 d . . .
H9A H 0.4958 0.3370 0.2509 0.108 Uiso 1 1 calc R . .
H9B H 0.4121 0.3247 0.2168 0.108 Uiso 1 1 calc R . .
H9C H 0.4891 0.3409 0.1744 0.108 Uiso 1 1 calc R . .
C8 C 0.4845(2) 0.2270(2) 0.20929(17) 0.0488(9) Uani 1 1 d . . .
H8A H 0.4612 0.2008 0.2473 0.059 Uiso 1 1 calc R . .
H8B H 0.4584 0.2054 0.1706 0.059 Uiso 1 1 calc R . .
C7 C 0.5716(2) 0.2090(2) 0.20645(14) 0.0394(7) Uani 1 1 d . . .
H7A H 0.5956 0.2246 0.2479 0.047 Uiso 1 1 calc R . .
H7B H 0.5956 0.2423 0.1727 0.047 Uiso 1 1 calc R . .
C14 C 0.8222(3) 0.1201(3) -0.0149(2) 0.0613(11) Uani 1 1 d . . .
H14A H 0.8125 0.0860 -0.0526 0.074 Uiso 1 1 calc R . .
H14B H 0.7970 0.0956 0.0230 0.074 Uiso 1 1 calc R . .
C2 C 0.5812(2) 0.0836(2) 0.32603(15) 0.0471(9) Uani 1 1 d . . .
H2A H 0.6384 0.0948 0.3287 0.057 Uiso 1 1 calc R . .
H2B H 0.5524 0.1336 0.3329 0.057 Uiso 1 1 calc R . .
C18 C 0.7326(2) 0.1390(2) -0.17109(15) 0.0429(8) Uani 1 1 d . . .
H18A H 0.7060 0.0887 -0.1604 0.051 Uiso 1 1 calc R . .
H18B H 0.7877 0.1359 -0.1556 0.051 Uiso 1 1 calc R . .
C3 C 0.5586(3) 0.0251(2) 0.37843(16) 0.0562(10) Uani 1 1 d . . .
H3A H 0.5017 0.0151 0.3767 0.084 Uiso 1 1 calc R . .
H3B H 0.5725 0.0469 0.4205 0.084 Uiso 1 1 calc R . .
H3C H 0.5872 -0.0245 0.3718 0.084 Uiso 1 1 calc R . .
C13 C 0.7887(2) 0.1977(2) -0.02595(18) 0.0507(9) Uani 1 1 d . . .
H13A H 0.8196 0.2244 -0.0599 0.061 Uiso 1 1 calc R . .
H13B H 0.7940 0.2292 0.0138 0.061 Uiso 1 1 calc R . .
C1 C 0.5616(2) 0.0512(2) 0.25917(14) 0.0388(7) Uani 1 1 d . . .
H1A H 0.5035 0.0475 0.2554 0.047 Uiso 1 1 calc R . .
H1B H 0.5828 -0.0030 0.2563 0.047 Uiso 1 1 calc R . .
C17 C 0.6905(2) 0.20634(19) -0.13727(14) 0.0373(7) Uani 1 1 d . . .
H17A H 0.6362 0.2103 -0.1545 0.045 Uiso 1 1 calc R . .
H17B H 0.7181 0.2561 -0.1477 0.045 Uiso 1 1 calc R . .
C10 C 0.6554(2) 0.2967(2) -0.02473(15) 0.0429(8) Uani 1 1 d . . .
H10A H 0.6937 0.3351 -0.0421 0.051 Uiso 1 1 calc R . .
H10B H 0.6031 0.3089 -0.0435 0.051 Uiso 1 1 calc R . .
Cu1 Cu 0.55444(2) 0.05474(2) 0.097719(16) 0.02851(9) Uani 1 1 d . . .
Cu2 Cu 0.59896(2) 0.10094(2) -0.022562(16) 0.03062(9) Uani 1 1 d . . .
Fe1 Fe 0.39730(2) 0.05484(2) 0.062029(17) 0.02493(9) Uani 1 1 d . . .
Fe2 Fe 0.56079(2) -0.10320(2) 0.060927(18) 0.02565(9) Uani 1 1 d . . .
S1 S 0.46003(4) -0.04459(4) 0.11455(3) 0.02694(14) Uani 1 1 d . . .
P1 P 0.59814(5) 0.10670(5) 0.19045(3) 0.03263(17) Uani 1 1 d . . .
S2 S 0.48644(4) 0.14831(4) 0.03385(3) 0.02694(14) Uani 1 1 d . . .
Cl1 Cl 0.30545(5) 0.09943(5) 0.12708(3) 0.03765(17) Uani 1 1 d . . .
S3 S 0.64969(4) -0.00926(4) 0.03278(3) 0.02718(15) Uani 1 1 d . . .
Cl2 Cl 0.61360(5) -0.19589(5) 0.12057(3) 0.04263(19) Uani 1 1 d . . .
P2 P 0.68504(4) 0.19655(5) -0.04970(3) 0.03160(17) Uani 1 1 d . . .
C5A C 0.7492(4) 0.0447(4) 0.1962(3) 0.0624(16) Uani 0.69 1 d P . .
C4B C 0.7051(2) 0.1092(4) 0.2007(2) 0.090(2) Uani 1 1 d . . .
C5B C 0.7549(4) 0.1279(5) 0.1595(3) 0.0503(17) Uani 0.52 1 d P . .
C6A C 0.8420(4) 0.0597(6) 0.1941(4) 0.081(2) Uani 0.73 1 d P . .
C6B C 0.8446(6) 0.1019(6) 0.1677(5) 0.064(2) Uani 0.53 1 d P . .
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
C12 C11 1.524(5) . ?
C19 C18 1.525(5) . ?
C11 C10 1.529(4) . ?
C15 C14 1.620(6) . ?
C9 C8 1.524(5) . ?
C8 C7 1.510(5) . ?
C7 P1 1.824(3) . ?
C14 C13 1.452(6) . ?
C2 C3 1.525(5) . ?
C2 C1 1.534(4) . ?
C18 C17 1.520(5) . ?
C13 P2 1.825(4) . ?
C1 P1 1.823(3) . ?
C17 P2 1.835(3) . ?
C10 P2 1.847(4) . ?
Cu1 P1 2.2501(8) . ?
Cu1 S1 2.3506(8) . ?
Cu1 S3 2.3702(8) . ?
Cu1 S2 2.3714(8) . ?
Cu1 Cu2 2.7334(6) . ?
Cu1 Fe1 2.7649(6) . ?
Cu1 Fe2 2.7907(6) . ?
Cu2 P2 2.2543(9) . ?
Cu2 S3 2.3599(8) . ?
Cu2 S1 2.3647(8) 5_655 ?
Cu2 S2 2.3802(8) . ?
Cu2 Fe1 2.7701(6) 5_655 ?
Cu2 Fe2 2.8233(6) 5_655 ?
Fe1 Cl1 2.1989(8) . ?
Fe1 S3 2.2669(8) 5_655 ?
Fe1 S2 2.2682(8) . ?
Fe1 S1 2.2754(8) . ?
Fe1 Cu2 2.7701(6) 5_655 ?
Fe1 Fe2 2.7835(6) 5_655 ?
Fe2 Cl2 2.1959(9) . ?
Fe2 S2 2.2649(8) 5_655 ?
Fe2 S1 2.2705(8) . ?
Fe2 S3 2.2708(8) . ?
Fe2 Fe1 2.7835(6) 5_655 ?
Fe2 Cu2 2.8233(6) 5_655 ?
S1 Cu2 2.3647(8) 5_655 ?
P1 C4B 1.825(4) . ?
S2 Fe2 2.2649(8) 5_655 ?
S3 Fe1 2.2669(8) 5_655 ?
C5A C4B 1.329(8) . ?
C5A C6A 1.593(10) . ?
C5A C5B 1.610(10) . ?
C5A C6B 1.979(12) . ?
C4B C5B 1.246(8) . ?
C5B C6B 1.592(12) . ?
C5B C6A 2.010(11) . ?
C6A C6B 0.906(10) . ?
