#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300517.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_4300517
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051476s
_journal_year                    2006
_chemical_formula_sum            'C108 H92 Cl2 Fe2 N2 O10 S2'
_chemical_formula_weight         1824.56
_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                107.009(2)
_cell_angle_beta                 103.260(2)
_cell_angle_gamma                95.274(3)
_cell_formula_units_Z            1
_cell_length_a                   12.3481(13)
_cell_length_b                   13.2842(13)
_cell_length_c                   14.8486(16)
_cell_measurement_temperature    173(2)
_cell_volume                     2233.7(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.356
_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               4300517
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 0.69337(9) 0.52836(8) 0.53664(8) 0.0250(3) Uani 1 1 d . . .
N1 N 0.7444(4) 0.4226(4) 0.4191(4) 0.0236(15) Uani 1 1 d . . .
O1 O 0.7981(4) 0.4366(4) 0.6163(3) 0.0414(15) Uani 1 1 d . . .
O2 O 0.5681(4) 0.4260(4) 0.5362(4) 0.0403(15) Uani 1 1 d . . .
O3 O 0.6033(4) 0.6007(4) 0.4448(3) 0.0326(14) Uani 1 1 d . . .
O4 O 0.8507(4) 0.6378(4) 0.5790(3) 0.0285(13) Uani 1 1 d . . .
O5 O 0.7274(4) 0.6837(4) 0.6621(3) 0.0311(13) Uani 1 1 d . . .
S1 S 0.85942(17) 0.35777(16) 0.56135(15) 0.0343(6) Uani 1 1 d . . .
C1 C 0.8196(6) 0.3593(6) 0.4354(5) 0.030(2) Uani 1 1 d . . .
C2 C 0.8636(6) 0.2960(6) 0.3679(6) 0.034(2) Uani 1 1 d . . .
H2A H 0.9164 0.2523 0.3846 0.041 Uiso 1 1 calc R . .
C3 C 0.8273(6) 0.2989(6) 0.2741(6) 0.043(2) Uani 1 1 d . . .
H3A H 0.8554 0.2573 0.2235 0.052 Uiso 1 1 calc R . .
C4 C 0.7506(6) 0.3621(6) 0.2547(6) 0.041(2) Uani 1 1 d . . .
H4A H 0.7246 0.3645 0.1901 0.049 Uiso 1 1 calc R . .
C5 C 0.7110(6) 0.4218(6) 0.3276(5) 0.036(2) Uani 1 1 d . . .
H5A H 0.6569 0.4648 0.3120 0.043 Uiso 1 1 calc R . .
C6 C 1.0026(6) 0.4210(6) 0.5930(6) 0.046(2) Uani 1 1 d . . .
H6A H 1.0391 0.4283 0.6611 0.070 Uiso 1 1 calc R . .
H6B H 1.0053 0.4918 0.5852 0.070 Uiso 1 1 calc R . .
H6C H 1.0424 0.3775 0.5501 0.070 Uiso 1 1 calc R . .
C7 C 0.4980(7) 0.3865(6) 0.5691(5) 0.0270(19) Uani 1 1 d . . .
C8 C 0.5313(5) 0.3126(6) 0.6273(5) 0.0276(19) Uani 1 1 d . . .
C9 C 0.5511(6) 0.2112(6) 0.5816(6) 0.030(2) Uani 1 1 d . . .
C10 C 0.5626(6) 0.1393(6) 0.6335(6) 0.038(2) Uani 1 1 d . . .
H10A H 0.5757 0.0699 0.6025 0.045 Uiso 1 1 calc R . .
C11 C 0.5555(6) 0.1659(7) 0.7285(6) 0.050(3) Uani 1 1 d . . .
H11A H 0.5579 0.1137 0.7608 0.060 Uiso 1 1 calc R . .
C12 C 0.5447(6) 0.2710(6) 0.7775(6) 0.039(2) Uani 1 1 d . . .
H12A H 0.5458 0.2919 0.8447 0.047 Uiso 1 1 calc R . .
C13 C 0.5326(5) 0.3428(6) 0.7273(5) 0.0261(19) Uani 1 1 d . . .
C14 C 0.5666(6) 0.1749(5) 0.4817(6) 0.0280(19) Uani 1 1 d . . .
C15 C 0.5008(6) 0.1942(5) 0.4018(5) 0.029(2) Uani 1 1 d . . .
H15A H 0.4417 0.2342 0.4099 0.035 Uiso 1 1 calc R . .
C16 C 0.5192(6) 0.1566(6) 0.3106(6) 0.040(2) Uani 1 1 d . . .
H16A H 0.4721 0.1713 0.2573 0.048 Uiso 1 1 calc R . .
C17 C 0.6037(7) 0.0984(6) 0.2942(7) 0.041(2) Uani 1 1 d . . .
C18 C 0.6695(6) 0.0775(6) 0.3725(6) 0.045(2) Uani 1 1 d . . .
H18A H 0.7279 0.0368 0.3637 0.054 Uiso 1 1 calc R . .
C19 C 0.6513(6) 0.1157(6) 0.4647(6) 0.038(2) Uani 1 1 d . . .
H19A H 0.6983 0.1007 0.5178 0.046 Uiso 1 1 calc R . .
C20 C 0.6199(6) 0.0582(6) 0.1939(6) 0.058(3) Uani 1 1 d . . .
H20A H 0.5837 -0.0168 0.1628 0.086 Uiso 1 1 calc R . .
H20B H 0.7008 0.0643 0.1985 0.086 Uiso 1 1 calc R . .
H20C H 0.5859 0.1008 0.1547 0.086 Uiso 1 1 calc R . .
C21 C 0.5278(6) 0.4548(6) 0.7837(5) 0.031(2) Uani 1 1 d . . .
C22 C 0.5917(6) 0.5416(6) 0.7745(5) 0.033(2) Uani 1 1 d . . .
H22A H 0.6335 0.5300 0.7271 0.039 Uiso 1 1 calc R . .
C23 C 0.5947(6) 0.6442(6) 0.8336(6) 0.040(2) Uani 1 1 d . . .
H23A H 0.6376 0.7021 0.8250 0.048 Uiso 1 1 calc R . .
C24 C 0.5385(7) 0.6651(7) 0.9037(6) 0.041(2) Uani 1 1 d . . .
C25 C 0.4740(7) 0.5794(7) 0.9130(5) 0.043(2) Uani 1 1 d . . .
H25A H 0.4335 0.5920 0.9613 0.051 Uiso 1 1 calc R . .
C26 C 0.4676(6) 0.4766(6) 0.8538(5) 0.035(2) Uani 1 1 d . . .
H26A H 0.4215 0.4196 0.8609 0.042 Uiso 1 1 calc R . .
C27 C 0.5498(7) 0.7772(6) 0.9727(6) 0.059(3) Uani 1 1 d . . .
H27A H 0.6229 0.7963 1.0218 0.088 Uiso 1 1 calc R . .
H27B H 0.4889 0.7805 1.0052 0.088 Uiso 1 1 calc R . .
H27C H 0.5448 0.8275 0.9356 0.088 Uiso 1 1 calc R . .
C28 C 0.8219(6) 0.7021(6) 0.6463(5) 0.0260(19) Uani 1 1 d . . .
C29 C 0.9053(6) 0.8021(6) 0.7086(5) 0.0246(18) Uani 1 1 d . . .
C30 C 0.9454(6) 0.8735(6) 0.6653(5) 0.0264(19) Uani 1 1 d . . .
C31 C 1.0255(6) 0.9617(6) 0.7235(6) 0.037(2) Uani 1 1 d . . .
H31A H 1.0542 1.0104 0.6954 0.044 Uiso 1 1 calc R . .
C32 C 1.0642(6) 0.9792(6) 0.8232(5) 0.036(2) Uani 1 1 d . . .
H32A H 1.1189 1.0405 0.8629 0.044 Uiso 1 1 calc R . .
C33 C 1.0254(6) 0.9109(6) 0.8645(5) 0.034(2) Uani 1 1 d . . .
H33A H 1.0538 0.9252 0.9329 0.041 Uiso 1 1 calc R . .
C34 C 0.9451(6) 0.8197(6) 0.8102(5) 0.029(2) Uani 1 1 d . . .
C35 C 0.9034(6) 0.8580(5) 0.5607(5) 0.0273(19) Uani 1 1 d . . .
C36 C 0.7891(6) 0.8372(6) 0.5135(5) 0.036(2) Uani 1 1 d . . .
H36A H 0.7348 0.8358 0.5495 0.043 Uiso 1 1 calc R . .
C37 C 0.7544(6) 0.8184(6) 0.4133(6) 0.046(2) Uani 1 1 d . . .
H37A H 0.6757 0.8063 0.3828 0.055 Uiso 1 1 calc R . .
C38 C 0.8269(7) 0.8164(6) 0.3566(6) 0.035(2) Uani 1 1 d . . .
C39 C 0.9414(7) 0.8423(6) 0.4045(6) 0.037(2) Uani 1 1 d . . .
H39A H 0.9950 0.8457 0.3683 0.045 Uiso 1 1 calc R . .
C40 C 0.9778(6) 0.8631(6) 0.5040(5) 0.034(2) Uani 1 1 d . . .
H40A H 1.0565 0.8816 0.5351 0.041 Uiso 1 1 calc R . .
C41 C 0.7861(7) 0.7902(6) 0.2480(5) 0.063(3) Uani 1 1 d . . .
H41A H 0.7583 0.7132 0.2177 0.095 Uiso 1 1 calc R . .
H41B H 0.8486 0.8106 0.2229 0.095 Uiso 1 1 calc R . .
H41C H 0.7249 0.8294 0.2324 0.095 Uiso 1 1 calc R . .
C42 C 0.9128(6) 0.7448(6) 0.8587(5) 0.0288(19) Uani 1 1 d . . .
C43 C 0.9120(6) 0.6379(6) 0.8224(5) 0.031(2) Uani 1 1 d . . .
H43 H 0.9313 0.6094 0.7627 0.037 Uiso 1 1 calc R . .
C44 C 0.8832(6) 0.5708(6) 0.8718(6) 0.044(2) Uani 1 1 d . . .
H44 H 0.8818 0.4964 0.8444 0.052 Uiso 1 1 calc R . .
C45 C 0.8565(7) 0.6076(7) 0.9590(6) 0.042(2) Uani 1 1 d . . .
C46 C 0.8603(7) 0.7159(7) 0.9964(6) 0.045(2) Uani 1 1 d . . .
H46 H 0.8432 0.7441 1.0572 0.055 Uiso 1 1 calc R . .
C47 C 0.8883(6) 0.7850(6) 0.9481(5) 0.040(2) Uani 1 1 d . . .
H47 H 0.8907 0.8595 0.9759 0.048 Uiso 1 1 calc R . .
C48 C 0.8206(7) 0.5303(7) 1.0102(6) 0.072(3) Uani 1 1 d . . .
H48A H 0.8594 0.4686 0.9964 0.108 Uiso 1 1 calc R . .
H48B H 0.7388 0.5060 0.9860 0.108 Uiso 1 1 calc R . .
H48C H 0.8409 0.5670 1.0809 0.108 Uiso 1 1 calc R . .
Cl1 Cl 1.1149(3) 0.7622(3) 0.2101(3) 0.1519(15) Uani 1 1 d . . .
C49 C 1.1762(8) 0.8356(12) 0.1482(11) 0.079(4) Uani 1 1 d . . .
C50 C 1.2069(10) 0.9464(12) 0.1923(10) 0.108(5) Uani 1 1 d . . .
H50 H 1.1935 0.9822 0.2532 0.129 Uiso 1 1 calc R . .
C51 C 1.2595(13) 1.0026(13) 0.1410(17) 0.160(11) Uani 1 1 d . . .
H51 H 1.2786 1.0782 0.1673 0.193 Uiso 1 1 calc R . .
C52 C 1.2825(14) 0.9540(14) 0.0590(13) 0.130(8) Uani 1 1 d . . .
H52 H 1.3198 0.9929 0.0272 0.156 Uiso 1 1 calc R . .
C53 C 1.2524(11) 0.8500(16) 0.0221(10) 0.117(6) Uani 1 1 d . . .
H53 H 1.2687 0.8143 -0.0375 0.140 Uiso 1 1 calc R . .
C54 C 1.1967(11) 0.7879(11) 0.0668(10) 0.094(4) Uani 1 1 d . . .
H54 H 1.1751 0.7127 0.0371 0.113 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 O2 1.961(5) . ?
Fe1 O3 2.071(5) . ?
Fe1 N1 2.156(6) . ?
Fe1 O4 2.160(5) . ?
Fe1 O1 2.234(5) . ?
Fe1 O5 2.267(5) . ?
Fe1 Fe1 4.586(2) 2_666 ?
N1 C5 1.323(8) . ?
N1 C1 1.338(8) . ?
O1 S1 1.505(5) . ?
O2 C7 1.235(8) . ?
O3 C7 1.256(8) 2_666 ?
O4 C28 1.254(7) . ?
O5 C28 1.258(7) . ?
S1 C6 1.780(7) . ?
S1 C1 1.828(7) . ?
C1 C2 1.359(9) . ?
C2 C3 1.375(9) . ?
C3 C4 1.358(9) . ?
C4 C5 1.360(9) . ?
C7 O3 1.256(8) 2_666 ?
C7 C8 1.512(9) . ?
C8 C9 1.391(9) . ?
C8 C13 1.416(9) . ?
C9 C10 1.390(9) . ?
C9 C14 1.482(9) . ?
C10 C11 1.376(10) . ?
C11 C12 1.407(10) . ?
C12 C13 1.371(9) . ?
C13 C21 1.493(9) . ?
C14 C15 1.381(9) . ?
C14 C19 1.390(9) . ?
C15 C16 1.379(9) . ?
C16 C17 1.378(9) . ?
C17 C18 1.374(10) . ?
C17 C20 1.495(10) . ?
C18 C19 1.392(10) . ?
C21 C26 1.392(9) . ?
C21 C22 1.394(9) . ?
C22 C23 1.380(9) . ?
C23 C24 1.356(10) . ?
C24 C25 1.388(10) . ?
C24 C27 1.514(10) . ?
C25 C26 1.374(9) . ?
C28 C29 1.508(9) . ?
C29 C30 1.405(9) . ?
C29 C34 1.416(9) . ?
C30 C31 1.379(9) . ?
C30 C35 1.465(9) . ?
C31 C32 1.388(9) . ?
C32 C33 1.345(9) . ?
C33 C34 1.394(9) . ?
C34 C42 1.464(10) . ?
C35 C36 1.386(9) . ?
C35 C40 1.390(9) . ?
C36 C37 1.389(9) . ?
C37 C38 1.359(9) . ?
C38 C39 1.389(9) . ?
C38 C41 1.498(9) . ?
C39 C40 1.377(9) . ?
C42 C43 1.362(9) . ?
C42 C47 1.392(9) . ?
C43 C44 1.379(9) . ?
C44 C45 1.370(10) . ?
C45 C46 1.374(10) . ?
C45 C48 1.535(10) . ?
C46 C47 1.384(9) . ?
Cl1 C49 1.753(12) . ?
C49 C54 1.283(13) . ?
C49 C50 1.400(14) . ?
C50 C51 1.42(2) . ?
C51 C52 1.31(2) . ?
C52 C53 1.310(18) . ?
C53 C54 1.421(16) . ?
