#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:59:28 +0100 (mar 22 de mar de 2016) $
#$Revision: 179043 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300518.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_4300518
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051476s
_journal_year                    2006
_chemical_formula_sum            'C52 H44 Fe N2 O4 S2'
_chemical_formula_weight         880.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 115.123(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.821(19)
_cell_length_b                   12.262(12)
_cell_length_c                   21.18(2)
_cell_measurement_temperature    173(2)
_cell_volume                     4425(8)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.322
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.250089(18) 0.24213(3) 0.126551(16) 0.02141(9) Uani 1 1 d . . .
N1 N 0.34441(12) 0.09368(16) 0.27503(11) 0.0289(4) Uani 1 1 d . . .
H1A H 0.3140 0.1516 0.2621 0.035 Uiso 1 1 calc R . .
N2 N 0.14722(12) 0.43249(16) 0.00902(10) 0.0288(4) Uani 1 1 d . . .
H2A H 0.1800 0.4305 0.0535 0.035 Uiso 1 1 calc R . .
O1 O 0.35395(9) 0.32509(13) 0.17538(8) 0.0268(4) Uani 1 1 d . . .
O2 O 0.25754(9) 0.44424(13) 0.14227(8) 0.0241(3) Uani 1 1 d . . .
O3 O 0.14270(10) 0.25871(13) 0.12633(9) 0.0281(4) Uani 1 1 d . . .
O4 O 0.22511(9) 0.24369(13) 0.23744(9) 0.0302(4) Uani 1 1 d . . .
S1 S 0.29205(4) 0.05556(5) 0.13814(3) 0.03018(15) Uani 1 1 d . . .
S2 S 0.21027(4) 0.23952(5) 0.00292(3) 0.02765(14) Uani 1 1 d . . .
C1 C 0.34538(13) 0.02662(18) 0.22488(13) 0.0265(5) Uani 1 1 d . . .
C2 C 0.39293(16) -0.0667(2) 0.24803(15) 0.0364(6) Uani 1 1 d . . .
H2B H 0.3946 -0.1176 0.2149 0.044 Uiso 1 1 calc R . .
C3 C 0.43679(17) -0.0852(2) 0.31761(16) 0.0399(7) Uani 1 1 d . . .
H3A H 0.4690 -0.1483 0.3323 0.048 Uiso 1 1 calc R . .
C4 C 0.43448(16) -0.0119(2) 0.36705(15) 0.0410(7) Uani 1 1 d . . .
H4A H 0.4649 -0.0238 0.4155 0.049 Uiso 1 1 calc R . .
C5 C 0.38756(16) 0.0767(2) 0.34401(14) 0.0368(6) Uani 1 1 d . . .
H5A H 0.3849 0.1277 0.3767 0.044 Uiso 1 1 calc R . .
C6 C 0.14793(13) 0.34801(19) -0.03133(12) 0.0264(5) Uani 1 1 d . . .
C7 C 0.09527(16) 0.3552(2) -0.10247(13) 0.0356(6) Uani 1 1 d . . .
H7A H 0.0938 0.2985 -0.1336 0.043 Uiso 1 1 calc R . .
C8 C 0.04646(17) 0.4428(2) -0.12691(14) 0.0427(7) Uani 1 1 d . . .
H8A H 0.0109 0.4460 -0.1748 0.051 Uiso 1 1 calc R . .
C9 C 0.04794(17) 0.5275(2) -0.08262(15) 0.0432(7) Uani 1 1 d . . .
H9A H 0.0141 0.5886 -0.0995 0.052 Uiso 1 1 calc R . .
C10 C 0.09974(16) 0.5197(2) -0.01419(14) 0.0381(6) Uani 1 1 d . . .
H10A H 0.1023 0.5763 0.0173 0.046 Uiso 1 1 calc R . .
C11 C 0.32873(13) 0.42278(18) 0.16980(11) 0.0210(4) Uani 1 1 d . . .
C12 C 0.38691(12) 0.51543(18) 0.19518(12) 0.0220(5) Uani 1 1 d . . .
C13 C 0.43775(13) 0.53124(18) 0.26627(12) 0.0235(5) Uani 1 1 d . . .
C14 C 0.48755(14) 0.6220(2) 0.28358(13) 0.0291(5) Uani 1 1 d . . .
H14A H 0.5217 0.6348 0.3311 0.035 Uiso 1 1 calc R . .
C15 C 0.48851(14) 0.6935(2) 0.23344(14) 0.0325(6) Uani 1 1 d . . .
H15A H 0.5235 0.7538 0.2466 0.039 Uiso 1 1 calc R . .
C16 C 0.43855(15) 0.6769(2) 0.16440(14) 0.0316(5) Uani 1 1 d . . .
H16A H 0.4392 0.7262 0.1301 0.038 Uiso 1 1 calc R . .
C17 C 0.38706(14) 0.58858(19) 0.14427(13) 0.0262(5) Uani 1 1 d . . .
C18 C 0.44031(13) 0.45976(18) 0.32445(12) 0.0244(5) Uani 1 1 d . . .
C19 C 0.37412(14) 0.41223(19) 0.32578(13) 0.0273(5) Uani 1 1 d . . .
H19A H 0.3252 0.4187 0.2862 0.033 Uiso 1 1 calc R . .
C20 C 0.37800(15) 0.3555(2) 0.38374(13) 0.0312(5) Uani 1 1 d . . .
H20A H 0.3317 0.3234 0.3829 0.037 Uiso 1 1 calc R . .
C21 C 0.44866(17) 0.3444(2) 0.44345(13) 0.0353(6) Uani 1 1 d . . .
C22 C 0.51497(16) 0.3898(2) 0.44140(13) 0.0358(6) Uani 1 1 d . . .
H22A H 0.5640 0.3821 0.4807 0.043 Uiso 1 1 calc R . .
C23 C 0.51180(14) 0.4458(2) 0.38382(13) 0.0310(5) Uani 1 1 d . . .
H23A H 0.5586 0.4755 0.3842 0.037 Uiso 1 1 calc R . .
C24 C 0.4517(2) 0.2851(3) 0.50698(16) 0.0539(8) Uani 1 1 d . . .
H24A H 0.4633 0.2078 0.5040 0.081 Uiso 1 1 calc R . .
H24B H 0.4009 0.2917 0.5092 0.081 Uiso 1 1 calc R . .
H24C H 0.4928 0.3171 0.5490 0.081 Uiso 1 1 calc R . .
C25 C 0.33846(14) 0.5722(2) 0.06818(13) 0.0293(5) Uani 1 1 d . . .
C26 C 0.34242(14) 0.4755(2) 0.03530(13) 0.0304(5) Uani 1 1 d . . .
H26A H 0.3739 0.4170 0.0622 0.036 Uiso 1 1 calc R . .
C27 C 0.30086(15) 0.4637(2) -0.03630(13) 0.0346(6) Uani 1 1 d . . .
H27A H 0.3046 0.3972 -0.0577 0.042 Uiso 1 1 calc R . .
C28 C 0.25424(16) 0.5464(3) -0.07719(14) 0.0393(6) Uani 1 1 d . . .
C29 C 0.24905(17) 0.6423(3) -0.04451(15) 0.0441(7) Uani 1 1 d . . .
H29A H 0.2163 0.6997 -0.0715 0.053 Uiso 1 1 calc R . .
C30 C 0.29098(16) 0.6558(2) 0.02712(15) 0.0389(6) Uani 1 1 d . . .
H30A H 0.2873 0.7226 0.0483 0.047 Uiso 1 1 calc R . .
C31 C 0.21018(19) 0.5322(3) -0.15548(15) 0.0536(8) Uani 1 1 d . . .
H31A H 0.2391 0.5685 -0.1786 0.080 Uiso 1 1 calc R . .
H31B H 0.1578 0.5647 -0.1714 0.080 Uiso 1 1 calc R . .
H31C H 0.2052 0.4544 -0.1670 0.080 Uiso 1 1 calc R . .
C32 C 0.15695(13) 0.25430(16) 0.19035(13) 0.0228(5) Uani 1 1 d . . .
C33 C 0.08854(13) 0.26147(17) 0.20916(12) 0.0219(4) Uani 1 1 d . . .
C34 C 0.08371(13) 0.34911(18) 0.25004(11) 0.0222(5) Uani 1 1 d . . .
C35 C 0.01952(14) 0.35498(19) 0.26673(13) 0.0268(5) Uani 1 1 d . . .
H35A H 0.0160 0.4133 0.2948 0.032 Uiso 1 1 calc R . .
C36 C -0.03872(14) 0.2770(2) 0.24281(14) 0.0308(5) Uani 1 1 d . . .
H36A H -0.0823 0.2823 0.2542 0.037 Uiso 1 1 calc R . .
C37 C -0.03411(14) 0.1910(2) 0.20240(13) 0.0284(5) Uani 1 1 d . . .
H37A H -0.0747 0.1380 0.1862 0.034 Uiso 1 1 calc R . .
C38 C 0.02935(13) 0.18117(18) 0.18505(12) 0.0233(5) Uani 1 1 d . . .
C39 C 0.14301(13) 0.43883(18) 0.27406(12) 0.0238(5) Uani 1 1 d . . .
C40 C 0.15878(14) 0.50075(19) 0.22662(13) 0.0281(5) Uani 1 1 d . . .
H40A H 0.1330 0.4843 0.1783 0.034 Uiso 1 1 calc R . .
C41 C 0.21181(15) 0.5864(2) 0.24920(15) 0.0349(6) Uani 1 1 d . . .
H41A H 0.2213 0.6286 0.2160 0.042 Uiso 1 1 calc R . .
C42 C 0.25139(15) 0.6115(2) 0.31979(16) 0.0375(6) Uani 1 1 d . . .
C43 C 0.23454(15) 0.5502(2) 0.36659(15) 0.0361(6) Uani 1 1 d . . .
H43A H 0.2604 0.5666 0.4149 0.043 Uiso 1 1 calc R . .
C44 C 0.18105(14) 0.4656(2) 0.34464(13) 0.0303(5) Uani 1 1 d . . .
H44A H 0.1701 0.4254 0.3778 0.036 Uiso 1 1 calc R . .
C45 C 0.31472(19) 0.6980(3) 0.3437(2) 0.0573(9) Uani 1 1 d . . .
H45A H 0.3175 0.7320 0.3866 0.086 Uiso 1 1 calc R . .
H45B H 0.3023 0.7535 0.3073 0.086 Uiso 1 1 calc R . .
H45C H 0.3654 0.6643 0.3528 0.086 Uiso 1 1 calc R . .
C46 C 0.03356(14) 0.08187(19) 0.14577(12) 0.0257(5) Uani 1 1 d . . .
C47 C 0.10235(15) 0.02192(19) 0.16555(13) 0.0289(5) Uani 1 1 d . . .
H47A H 0.1491 0.0477 0.2025 0.035 Uiso 1 1 calc R . .
C48 C 0.10386(17) -0.0746(2) 0.13235(15) 0.0351(6) Uani 1 1 d . . .
H48A H 0.1515 -0.1144 0.1471 0.042 Uiso 1 1 calc R . .
C49 C 0.03660(18) -0.1143(2) 0.07759(14) 0.0375(6) Uani 1 1 d . . .
C50 C -0.03159(17) -0.0541(2) 0.05682(14) 0.0377(6) Uani 1 1 d . . .
H50A H -0.0780 -0.0792 0.0191 0.045 Uiso 1 1 calc R . .
C51 C -0.03341(15) 0.0427(2) 0.09015(13) 0.0301(5) Uani 1 1 d . . .
H51A H -0.0810 0.0828 0.0748 0.036 Uiso 1 1 calc R . .
C52 C 0.0389(2) -0.2205(2) 0.04165(18) 0.0533(8) Uani 1 1 d . . .
H52A H 0.0442 -0.2817 0.0731 0.080 Uiso 1 1 calc R . .
H52B H 0.0837 -0.2197 0.0296 0.080 Uiso 1 1 calc R . .
H52C H -0.0098 -0.2286 -0.0009 0.080 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 O3 2.029(3) . ?
Fe1 O1 2.052(2) . ?
Fe1 S2 2.398(3) . ?
Fe1 S1 2.398(2) . ?
N1 C1 1.349(3) . ?
N1 C5 1.353(3) . ?
N2 C10 1.346(3) . ?
N2 C6 1.347(3) . ?
O1 C11 1.275(3) . ?
O2 C11 1.241(3) . ?
O3 C32 1.267(3) . ?
O4 C32 1.253(3) . ?
S1 C1 1.715(3) . ?
S2 C6 1.717(3) . ?
C1 C2 1.406(3) . ?
C2 C3 1.368(4) . ?
C3 C4 1.395(4) . ?
C4 C5 1.354(4) . ?
C6 C7 1.411(4) . ?
C7 C8 1.364(4) . ?
C8 C9 1.392(4) . ?
C9 C10 1.364(4) . ?
C11 C12 1.510(3) . ?
C12 C17 1.403(3) . ?
C12 C13 1.413(3) . ?
C13 C14 1.400(3) . ?
C13 C18 1.496(4) . ?
C14 C15 1.383(4) . ?
C15 C16 1.377(4) . ?
C16 C17 1.394(3) . ?
C17 C25 1.491(4) . ?
C18 C19 1.387(4) . ?
C18 C23 1.408(3) . ?
C19 C20 1.385(4) . ?
C20 C21 1.399(4) . ?
C21 C22 1.384(4) . ?
C21 C24 1.509(4) . ?
C22 C23 1.379(4) . ?
C25 C26 1.394(4) . ?
C25 C30 1.395(4) . ?
C26 C27 1.387(4) . ?
C27 C28 1.379(4) . ?
C28 C29 1.389(4) . ?
C28 C31 1.516(4) . ?
C29 C30 1.391(4) . ?
C32 C33 1.503(3) . ?
C33 C34 1.407(3) . ?
C33 C38 1.410(3) . ?
C34 C35 1.397(3) . ?
C34 C39 1.494(3) . ?
C35 C36 1.379(4) . ?
C36 C37 1.383(4) . ?
C37 C38 1.396(3) . ?
C38 C46 1.496(3) . ?
C39 C40 1.388(4) . ?
C39 C44 1.395(4) . ?
C40 C41 1.386(4) . ?
C41 C42 1.393(4) . ?
C42 C43 1.384(4) . ?
C42 C45 1.513(4) . ?
C43 C44 1.381(4) . ?
C46 C47 1.390(4) . ?
C46 C51 1.395(3) . ?
C47 C48 1.383(4) . ?
C48 C49 1.392(4) . ?
C49 C50 1.381(4) . ?
C49 C52 1.518(4) . ?
C50 C51 1.388(4) . ?
