#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:59:28 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179043 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/05/4300516.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_4300516
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051476s
_journal_year                    2006
_chemical_formula_sum            'C98 H93 Cl3 Fe2 N O8 S'
_chemical_formula_weight         1662.84
_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                 95.8440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0032(6)
_cell_length_b                   26.3878(12)
_cell_length_c                   24.6935(12)
_cell_measurement_temperature    173(2)
_cell_volume                     8428.9(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.310
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Monoclinc' was replaced with
'monoclinic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4300516
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 0.20243(3) 0.425421(17) 0.185308(18) 0.02109(11) Uani 1 1 d . . .
Fe2 Fe 0.31371(4) 0.321697(18) 0.231698(18) 0.02511(12) Uani 1 1 d . A .
N1 N 0.4078(2) 0.26584(11) 0.26970(12) 0.0307(6) Uani 1 1 d . . .
O1 O 0.05169(17) 0.45047(9) 0.21452(9) 0.0271(5) Uani 1 1 d . A .
O2 O 0.12750(17) 0.48780(9) 0.15017(9) 0.0284(5) Uani 1 1 d . A .
O4 O 0.22797(18) 0.29258(9) 0.16857(9) 0.0305(5) Uani 1 1 d . . .
O3 O 0.12736(17) 0.36068(9) 0.15689(10) 0.0290(5) Uani 1 1 d . A .
O6 O 0.42796(17) 0.35700(9) 0.19561(9) 0.0265(5) Uani 1 1 d . . .
O5 O 0.32632(16) 0.41006(8) 0.14448(9) 0.0238(5) Uani 1 1 d . A .
S1 S 0.22239(7) 0.24361(4) 0.29482(4) 0.0410(2) Uani 1 1 d . . .
C1 C 0.3583(3) 0.23497(14) 0.30168(14) 0.0319(8) Uani 1 1 d . A .
C2 C 0.4103(3) 0.19926(16) 0.33508(16) 0.0420(9) Uani 1 1 d . . .
H2A H 0.3739 0.1783 0.3579 0.050 Uiso 1 1 calc R A .
C3 C 0.5154(3) 0.19468(17) 0.33465(18) 0.0479(11) Uani 1 1 d . A .
H3A H 0.5528 0.1702 0.3570 0.057 Uiso 1 1 calc R . .
C4 C 0.5664(3) 0.22618(17) 0.30114(17) 0.0452(10) Uani 1 1 d . . .
H4A H 0.6392 0.2238 0.3004 0.054 Uiso 1 1 calc R A .
C5 C 0.5099(3) 0.26081(15) 0.26922(15) 0.0372(9) Uani 1 1 d . A .
H5A H 0.5447 0.2820 0.2459 0.045 Uiso 1 1 calc R . .
C6 C 0.2035(4) 0.2696(2) 0.36061(18) 0.0644(15) Uani 1 1 d . A .
H6A H 0.1298 0.2762 0.3624 0.097 Uiso 1 1 calc R . .
H6B H 0.2424 0.3013 0.3661 0.097 Uiso 1 1 calc R . .
H6C H 0.2281 0.2453 0.3891 0.097 Uiso 1 1 calc R . .
C7 C 0.0533(2) 0.48457(12) 0.17974(13) 0.0242(7) Uani 1 1 d . A .
C8 C -0.0319(3) 0.52348(12) 0.17230(15) 0.0287(7) Uani 1 1 d . . .
C9 C -0.1002(3) 0.52293(13) 0.12431(15) 0.0319(8) Uani 1 1 d . A .
C10 C -0.1766(3) 0.56045(16) 0.1182(2) 0.0511(11) Uani 1 1 d . . .
H10A H -0.2245 0.5605 0.0865 0.061 Uiso 1 1 calc R A .
C11 C -0.1837(4) 0.59675(19) 0.1567(2) 0.0690(15) Uani 1 1 d . A .
H11A H -0.2352 0.6223 0.1511 0.083 Uiso 1 1 calc R . .
C12 C -0.1167(4) 0.59688(17) 0.2038(2) 0.0577(13) Uani 1 1 d . . .
H12A H -0.1224 0.6226 0.2303 0.069 Uiso 1 1 calc R A .
C13 C -0.0409(3) 0.55967(14) 0.21287(17) 0.0389(9) Uani 1 1 d . A .
C14 C 0.0267(3) 0.56159(14) 0.26508(17) 0.0390(9) Uani 1 1 d . . .
C15 C 0.1332(3) 0.55477(14) 0.26916(16) 0.0374(9) Uani 1 1 d . A .
H15A H 0.1650 0.5457 0.2376 0.045 Uiso 1 1 calc R . .
C16 C 0.1935(4) 0.56088(17) 0.31776(18) 0.0495(11) Uani 1 1 d . . .
H16A H 0.2661 0.5559 0.3192 0.059 Uiso 1 1 calc R A .
C17 C 0.1497(5) 0.5743(2) 0.3650(2) 0.0649(15) Uani 1 1 d . A .
C18 C 0.0433(5) 0.5793(2) 0.3613(2) 0.0681(15) Uani 1 1 d . . .
H18A H 0.0111 0.5878 0.3930 0.082 Uiso 1 1 calc R A .
C19 C -0.0169(4) 0.57243(17) 0.3130(2) 0.0552(12) Uani 1 1 d . A .
H19A H -0.0899 0.5751 0.3122 0.066 Uiso 1 1 calc R . .
C20 C 0.2171(6) 0.5835(3) 0.4178(2) 0.105(3) Uani 1 1 d . . .
H20A H 0.1983 0.6160 0.4334 0.157 Uiso 1 1 calc R A .
H20B H 0.2898 0.5844 0.4106 0.157 Uiso 1 1 calc R . .
H20C H 0.2067 0.5562 0.4435 0.157 Uiso 1 1 calc R . .
C21 C -0.0965(2) 0.48433(14) 0.08115(15) 0.0298(7) Uani 1 1 d . . .
C22 C -0.0774(2) 0.43333(13) 0.09266(14) 0.0281(7) Uani 1 1 d . A .
H22A H -0.0679 0.4223 0.1294 0.034 Uiso 1 1 calc R . .
C23 C -0.0721(3) 0.39871(15) 0.05113(15) 0.0340(8) Uani 1 1 d . . .
H23A H -0.0587 0.3641 0.0600 0.041 Uiso 1 1 calc R A .
C24 C -0.0859(3) 0.41307(17) -0.00305(15) 0.0398(9) Uani 1 1 d . A .
C25 C -0.1104(3) 0.46362(17) -0.01446(16) 0.0423(10) Uani 1 1 d . . .
H25A H -0.1240 0.4742 -0.0513 0.051 Uiso 1 1 calc R A .
C26 C -0.1152(3) 0.49828(16) 0.02643(16) 0.0372(9) Uani 1 1 d . A .
H26A H -0.1317 0.5325 0.0174 0.045 Uiso 1 1 calc R . .
C27 C -0.0703(4) 0.3758(2) -0.04764(18) 0.0608(13) Uani 1 1 d . . .
H27A H 0.0000 0.3620 -0.0421 0.091 Uiso 1 1 calc R A .
H27B H -0.0804 0.3929 -0.0830 0.091 Uiso 1 1 calc R . .
H27C H -0.1204 0.3481 -0.0468 0.091 Uiso 1 1 calc R . .
C28 C 0.1487(2) 0.31572(13) 0.14708(13) 0.0242(7) Uani 1 1 d . A .
C29 C 0.0763(2) 0.28579(12) 0.10760(13) 0.0248(7) Uani 1 1 d . . .
C30 C -0.0065(3) 0.25944(13) 0.12656(14) 0.0286(7) Uani 1 1 d . A .
C31 C -0.0695(3) 0.23035(16) 0.08934(17) 0.0409(9) Uani 1 1 d . . .
H31A H -0.1267 0.2126 0.1013 0.049 Uiso 1 1 calc R A .
C32 C -0.0502(3) 0.22687(17) 0.03537(17) 0.0474(11) Uani 1 1 d . A .
H32A H -0.0941 0.2071 0.0105 0.057 Uiso 1 1 calc R . .
C33 C 0.0327(3) 0.25207(16) 0.01786(16) 0.0416(9) Uani 1 1 d . . .
H33A H 0.0462 0.2491 -0.0191 0.050 Uiso 1 1 calc R A .
C34 C 0.0974(3) 0.28199(13) 0.05318(14) 0.0296(7) Uani 1 1 d . A .
C35 C -0.0264(2) 0.25742(14) 0.18464(15) 0.0306(7) Uani 1 1 d . . .
C36 C -0.0328(3) 0.30033(15) 0.21670(15) 0.0348(8) Uani 1 1 d . A .
H36A H -0.0231 0.3329 0.2017 0.042 Uiso 1 1 calc R . .
C37 C -0.0534(3) 0.29584(16) 0.27062(16) 0.0433(10) Uani 1 1 d . . .
H37A H -0.0576 0.3256 0.2919 0.052 Uiso 1 1 calc R A .
C38 C -0.0678(3) 0.24912(17) 0.29405(16) 0.0431(10) Uani 1 1 d . A .
C39 C -0.0614(3) 0.20668(16) 0.26235(17) 0.0438(10) Uani 1 1 d . . .
H39A H -0.0708 0.1742 0.2777 0.053 Uiso 1 1 calc R A .
C40 C -0.0415(3) 0.21040(15) 0.20858(17) 0.0384(9) Uani 1 1 d . A .
H40A H -0.0381 0.1804 0.1875 0.046 Uiso 1 1 calc R . .
C41 C -0.0890(5) 0.2445(2) 0.35291(19) 0.0684(15) Uani 1 1 d . . .
H41A H -0.1638 0.2441 0.3551 0.103 Uiso 1 1 calc R A .
H41B H -0.0584 0.2734 0.3736 0.103 Uiso 1 1 calc R . .
H41C H -0.0585 0.2130 0.3682 0.103 Uiso 1 1 calc R . .
C42 C 0.1877(3) 0.30757(14) 0.03210(13) 0.0283(7) Uani 1 1 d . . .
C43 C 0.2049(3) 0.35939(14) 0.03830(14) 0.0315(8) Uani 1 1 d . A .
H43A H 0.1591 0.3793 0.0571 0.038 Uiso 1 1 calc R . .
C44 C 0.2882(3) 0.38206(14) 0.01727(13) 0.0310(7) Uani 1 1 d . . .
H44A H 0.2996 0.4174 0.0225 0.037 Uiso 1 1 calc R A .
C45 C 0.3555(3) 0.35424(15) -0.01131(14) 0.0328(8) Uani 1 1 d . A .
C46 C 0.3378(3) 0.30266(15) -0.01718(15) 0.0359(8) Uani 1 1 d . . .
H46A H 0.3834 0.2828 -0.0362 0.043 Uiso 1 1 calc R A .
C47 C 0.2554(3) 0.27951(15) 0.00394(14) 0.0351(8) Uani 1 1 d . A .
H47A H 0.2449 0.2441 -0.0008 0.042 Uiso 1 1 calc R . .
C48 C 0.4454(3) 0.37943(16) -0.03435(16) 0.0407(9) Uani 1 1 d . . .
H48A H 0.4217 0.3951 -0.0694 0.061 Uiso 1 1 calc R A .
H48B H 0.4985 0.3541 -0.0396 0.061 Uiso 1 1 calc R . .
H48C H 0.4744 0.4056 -0.0090 0.061 Uiso 1 1 calc R . .
C49 C 0.4115(2) 0.38907(12) 0.15822(12) 0.0224(6) Uani 1 1 d . A .
C50 C 0.5008(2) 0.40356(13) 0.12638(12) 0.0234(6) Uani 1 1 d . . .
C51 C 0.5735(2) 0.36744(13) 0.11296(13) 0.0261(7) Uani 1 1 d . A .
C52 C 0.6514(3) 0.38206(15) 0.08128(14) 0.0316(8) Uani 1 1 d . . .
H52A H 0.7009 0.3578 0.0723 0.038 Uiso 1 1 calc R A .
C53 C 0.6577(3) 0.43126(14) 0.06285(14) 0.0324(8) Uani 1 1 d . A .
H53A H 0.7100 0.4405 0.0405 0.039 Uiso 1 1 calc R . .
C54 C 0.5879(2) 0.46691(14) 0.07693(13) 0.0282(7) Uani 1 1 d . . .
H54A H 0.5935 0.5008 0.0647 0.034 Uiso 1 1 calc R A .
C55 C 0.5091(2) 0.45425(13) 0.10879(13) 0.0258(7) Uani 1 1 d . A .
C56 C 0.5734(3) 0.31314(13) 0.12920(14) 0.0286(7) Uani 1 1 d . . .
C57 C 0.4887(3) 0.28170(14) 0.11692(14) 0.0316(8) Uani 1 1 d . A .
H57A H 0.4259 0.2954 0.0999 0.038 Uiso 1 1 calc R . .
C58 C 0.4949(3) 0.23066(15) 0.12918(16) 0.0398(9) Uani 1 1 d . . .
H58A H 0.4360 0.2098 0.1203 0.048 Uiso 1 1 calc R A .
C59 C 0.5847(3) 0.20915(16) 0.15413(17) 0.0445(10) Uani 1 1 d . A .
C60 C 0.6693(3) 0.24011(17) 0.16607(17) 0.0471(11) Uani 1 1 d . . .
H60A H 0.7317 0.2261 0.1830 0.057 Uiso 1 1 calc R A .
C61 C 0.6648(3) 0.29130(16) 0.15378(16) 0.0396(9) Uani 1 1 d . A .
H61A H 0.7243 0.3119 0.1621 0.048 Uiso 1 1 calc R . .
C62 C 0.5887(5) 0.15345(18) 0.1682(2) 0.0713(16) Uani 1 1 d . . .
H62A H 0.5602 0.1337 0.1366 0.107 Uiso 1 1 calc R A .
H62B H 0.5479 0.1472 0.1988 0.107 Uiso 1 1 calc R . .
H62C H 0.6606 0.1433 0.1784 0.107 Uiso 1 1 calc R . .
C63 C 0.4423(2) 0.49636(13) 0.12514(13) 0.0254(7) Uani 1 1 d . . .
C64 C 0.4339(3) 0.50701(13) 0.17934(14) 0.0302(7) Uani 1 1 d . A .
H64A H 0.4682 0.4861 0.2068 0.036 Uiso 1 1 calc R . .
C65 C 0.3761(3) 0.54793(14) 0.19388(14) 0.0325(8) Uani 1 1 d . . .
H65A H 0.3718 0.5548 0.2314 0.039 Uiso 1 1 calc R A .
C66 C 0.3244(3) 0.57917(13) 0.15509(15) 0.0298(7) Uani 1 1 d . A .
C67 C 0.3340(3) 0.56837(13) 0.10067(14) 0.0305(7) Uani 1 1 d . . .
H67A H 0.2996 0.5893 0.0732 0.037 Uiso 1 1 calc R A .
C68 C 0.3922(3) 0.52803(13) 0.08587(14) 0.0296(7) Uani 1 1 d . A .
H68A H 0.3982 0.5218 0.0484 0.035 Uiso 1 1 calc R . .
C69 C 0.2569(3) 0.62195(15) 0.17087(17) 0.0389(9) Uani 1 1 d . . .
H69A H 0.1848 0.6105 0.1685 0.058 Uiso 1 1 calc R A .
H69B H 0.2626 0.6506 0.1461 0.058 Uiso 1 1 calc R . .
H69C H 0.2792 0.6326 0.2082 0.058 Uiso 1 1 calc R . .
O7 O 0.2875(15) 0.4427(6) 0.2561(4) 0.0275(15) Uani 0.493(5) 1 d PDU A 1
O8 O 0.3042(12) 0.3681(4) 0.2982(5) 0.0296(13) Uani 0.493(5) 1 d PDU A 1
C70 C 0.3039(13) 0.4160(4) 0.2980(4) 0.0287(10) Uani 0.493(5) 1 d PDU A 1
C71 C 0.3352(6) 0.4422(3) 0.3517(3) 0.0328(10) Uani 0.493(5) 1 d PDU A 1
C72 C 0.4327(6) 0.4653(3) 0.3603(3) 0.0367(11) Uani 0.493(5) 1 d PDU A 1
C73 C 0.4602(6) 0.4902(4) 0.4102(3) 0.0408(12) Uani 0.493(5) 1 d PDU A 1
H73 H 0.5255 0.5064 0.4165 0.049 Uiso 0.493(5) 1 calc PR A 1
C74 C 0.3929(6) 0.4909(4) 0.4499(3) 0.0438(12) Uani 0.493(5) 1 d PDU A 1
H74 H 0.4123 0.5076 0.4835 0.053 Uiso 0.493(5) 1 calc PR A 1
C75 C 0.2989(6) 0.4680(4) 0.4412(3) 0.0397(12) Uani 0.493(5) 1 d PDU A 1
H75 H 0.2529 0.4697 0.4687 0.048 Uiso 0.493(5) 1 calc PR A 1
C76 C 0.2677(6) 0.4415(3) 0.3920(3) 0.0344(11) Uani 0.493(5) 1 d PDU A 1
C77 C 0.5149(6) 0.4613(4) 0.3224(3) 0.0348(12) Uani 0.493(5) 1 d PDU A 1
C78 C 0.5404(11) 0.4160(4) 0.2996(6) 0.0342(13) Uani 0.493(5) 1 d PDU A 1
H78 H 0.5035 0.3862 0.3071 0.041 Uiso 0.493(5) 1 calc PR A 1
C79 C 0.6194(13) 0.4133(5) 0.2657(7) 0.0360(14) Uani 0.493(5) 1 d PDU A 1
H79 H 0.6351 0.3817 0.2498 0.043 Uiso 0.493(5) 1 calc PR A 1
C80 C 0.6754(12) 0.4562(5) 0.2548(7) 0.0379(15) Uani 0.493(5) 1 d PDU A 1
C81 C 0.6497(9) 0.5014(5) 0.2779(5) 0.0400(15) Uani 0.493(5) 1 d PDU A 1
H81 H 0.6875 0.5311 0.2708 0.048 Uiso 0.493(5) 1 calc PR A 1
C82 C 0.5706(8) 0.5047(4) 0.3109(4) 0.0382(15) Uani 0.493(5) 1 d PDU A 1
H82 H 0.5538 0.5365 0.3258 0.046 Uiso 0.493(5) 1 calc PR A 1
C83 C 0.7561(13) 0.4551(7) 0.2151(7) 0.047(3) Uani 0.493(5) 1 d PDU A 1
H83A H 0.7457 0.4251 0.1917 0.071 Uiso 0.493(5) 1 calc PR A 1
H83B H 0.8251 0.4537 0.2351 0.071 Uiso 0.493(5) 1 calc PR A 1
H83C H 0.7501 0.4857 0.1925 0.071 Uiso 0.493(5) 1 calc PR A 1
C84 C 0.1595(6) 0.4240(3) 0.3863(4) 0.0354(11) Uani 0.493(5) 1 d PDU A 1
C85 C 0.0883(8) 0.4361(8) 0.3434(6) 0.0336(12) Uani 0.493(5) 1 d PDU A 1
H85 H 0.1103 0.4529 0.3126 0.040 Uiso 0.493(5) 1 calc PR A 1
C86 C -0.0150(8) 0.4240(7) 0.3443(5) 0.0354(14) Uani 0.493(5) 1 d PDU A 1
H86 H -0.0638 0.4360 0.3159 0.042 Uiso 0.493(5) 1 calc PR A 1
C87 C -0.0490(8) 0.3948(6) 0.3860(4) 0.0370(14) Uani 0.493(5) 1 d PDU A 1
C88 C 0.0241(8) 0.3789(4) 0.4272(4) 0.0370(14) Uani 0.493(5) 1 d PDU A 1
H88 H 0.0033 0.3584 0.4558 0.044 Uiso 0.493(5) 1 calc PR A 1
C89 C 0.1270(7) 0.3925(4) 0.4276(4) 0.0361(13) Uani 0.493(5) 1 d PDU A 1
H89 H 0.1761 0.3805 0.4558 0.043 Uiso 0.493(5) 1 calc PR A 1
C90 C -0.1628(8) 0.3841(7) 0.3874(5) 0.046(2) Uani 0.493(5) 1 d PDU A 1
H90A H -0.1751 0.3475 0.3844 0.069 Uiso 0.493(5) 1 calc PR A 1
H90B H -0.2023 0.4015 0.3570 0.069 Uiso 0.493(5) 1 calc PR A 1
H90C H -0.1850 0.3965 0.4218 0.069 Uiso 0.493(5) 1 calc PR A 1
O7A O 0.2773(14) 0.4440(6) 0.2607(4) 0.0264(15) Uani 0.507(5) 1 d PDU A 2
O8A O 0.2913(12) 0.3646(4) 0.2911(5) 0.0278(13) Uani 0.507(5) 1 d PDU A 2
C70A C 0.3035(13) 0.4120(4) 0.2969(4) 0.0284(9) Uani 0.507(5) 1 d PDU A 2
C71A C 0.3413(6) 0.4293(3) 0.3539(3) 0.0328(10) Uani 0.507(5) 1 d PDU A 2
C72A C 0.4428(6) 0.4472(3) 0.3656(3) 0.0361(11) Uani 0.507(5) 1 d PDU A 2
C73A C 0.4772(6) 0.4596(4) 0.4199(3) 0.0416(12) Uani 0.507(5) 1 d PDU A 2
H73A H 0.5469 0.4700 0.4290 0.050 Uiso 0.507(5) 1 calc PR A 2
C74A C 0.4110(6) 0.4569(4) 0.4599(3) 0.0437(12) Uani 0.507(5) 1 d PDU A 2
H74A H 0.4345 0.4666 0.4961 0.052 Uiso 0.507(5) 1 calc PR A 2
C75A C 0.3119(6) 0.4405(4) 0.4479(3) 0.0401(12) Uani 0.507(5) 1 d PDU A 2
H75A H 0.2673 0.4388 0.4761 0.048 Uiso 0.507(5) 1 calc PR A 2
C76A C 0.2739(6) 0.4257(3) 0.3942(3) 0.0367(11) Uani 0.507(5) 1 d PDU A 2
C77A C 0.5230(6) 0.4470(3) 0.3263(3) 0.0356(13) Uani 0.507(5) 1 d PDU A 2
C78A C 0.5430(11) 0.4042(4) 0.2976(6) 0.0342(13) Uani 0.507(5) 1 d PDU A 2
H78A H 0.5027 0.3747 0.3013 0.041 Uiso 0.507(5) 1 calc PR A 2
C79A C 0.6204(13) 0.4034(5) 0.2634(7) 0.0356(14) Uani 0.507(5) 1 d PDU A 2
H79A H 0.6334 0.3730 0.2447 0.043 Uiso 0.507(5) 1 calc PR A 2
C80A C 0.6796(12) 0.4460(5) 0.2557(7) 0.0379(15) Uani 0.507(5) 1 d PDU A 2
C81A C 0.6593(8) 0.4894(4) 0.2840(5) 0.0396(15) Uani 0.507(5) 1 d PDU A 2
H81A H 0.6988 0.5191 0.2793 0.048 Uiso 0.507(5) 1 calc PR A 2
C82A C 0.5822(7) 0.4905(4) 0.3192(4) 0.0378(14) Uani 0.507(5) 1 d PDU A 2
H82A H 0.5696 0.5208 0.3383 0.045 Uiso 0.507(5) 1 calc PR A 2
C83A C 0.7657(12) 0.4431(6) 0.2192(7) 0.047(3) Uani 0.507(5) 1 d PDU A 2
H83D H 0.7367 0.4460 0.1811 0.071 Uiso 0.507(5) 1 calc PR A 2
H83E H 0.8017 0.4107 0.2247 0.071 Uiso 0.507(5) 1 calc PR A 2
H83F H 0.8145 0.4709 0.2280 0.071 Uiso 0.507(5) 1 calc PR A 2
C84A C 0.1632(6) 0.4126(3) 0.3854(4) 0.0315(11) Uani 0.507(5) 1 d PDU A 2
C85A C 0.0970(8) 0.4328(8) 0.3439(6) 0.0338(12) Uani 0.507(5) 1 d PDU A 2
H85A H 0.1236 0.4552 0.3186 0.041 Uiso 0.507(5) 1 calc PR A 2
C86A C -0.0075(8) 0.4213(7) 0.3382(5) 0.0348(14) Uani 0.507(5) 1 d PDU A 2
H86A H -0.0505 0.4347 0.3082 0.042 Uiso 0.507(5) 1 calc PR A 2
C87A C -0.0506(7) 0.3904(6) 0.3758(4) 0.0371(14) Uani 0.507(5) 1 d PDU A 2
C88A C 0.0164(7) 0.3683(4) 0.4164(4) 0.0359(13) Uani 0.507(5) 1 d PDU A 2
H88A H -0.0104 0.3457 0.4415 0.043 Uiso 0.507(5) 1 calc PR A 2
C89A C 0.1216(7) 0.3783(4) 0.4212(4) 0.0347(13) Uani 0.507(5) 1 d PDU A 2
H89A H 0.1659 0.3620 0.4488 0.042 Uiso 0.507(5) 1 calc PR A 2
C90A C -0.1652(8) 0.3794(7) 0.3719(5) 0.045(2) Uani 0.507(5) 1 d PDU A 2
H90D H -0.1792 0.3549 0.4000 0.068 Uiso 0.507(5) 1 calc PR A 2
H90E H -0.1877 0.3654 0.3359 0.068 Uiso 0.507(5) 1 calc PR A 2
H90F H -0.2030 0.4109 0.3771 0.068 Uiso 0.507(5) 1 calc PR A 2
C91 C 0.2204(4) 0.1712(2) 0.1502(3) 0.0763(18) Uani 1 1 d D . .
H91A H 0.1558 0.1771 0.1673 0.092 Uiso 1 1 calc R . .
H91B H 0.2496 0.2047 0.1422 0.092 Uiso 1 1 calc R . .
C92 C 0.1953(5) 0.1437(3) 0.0989(3) 0.089(2) Uani 1 1 d D . .
H92A H 0.1397 0.1621 0.0766 0.107 Uiso 1 1 calc R . .
H92B H 0.1688 0.1097 0.1070 0.107 Uiso 1 1 calc R . .
Cl1 Cl 0.30904(13) 0.13915(7) 0.19722(6) 0.0815(4) Uani 1 1 d D . .
Cl2 Cl 0.30199(15) 0.13717(8) 0.06149(6) 0.1005(6) Uani 1 1 d D . .
Cl3 Cl 0.13790(19) 0.49084(7) 0.55400(8) 0.1126(7) Uani 1 1 d DU . .
C93 C 0.0031(10) 0.4876(8) 0.5268(4) 0.104(5) Uani 0.51(3) 1 d PDU . 1
H93A H -0.0200 0.4519 0.5230 0.125 Uiso 0.51(3) 1 calc PR . 1
H93B H -0.0411 0.5055 0.5510 0.125 Uiso 0.51(3) 1 calc PR . 1
C93A C 0.0194(12) 0.5169(5) 0.5222(6) 0.109(5) Uani 0.49(3) 1 d PDU . 2
H93C H -0.0319 0.5198 0.5490 0.131 Uiso 0.49(3) 1 calc PR . 2
H93D H 0.0318 0.5512 0.5077 0.131 Uiso 0.49(3) 1 calc PR . 2
C94 C 0.463(2) 0.3112(10) 0.4161(10) 0.0712(15) Uani 0.307(5) 1 d PDU B 1
H94A H 0.4083 0.3238 0.3893 0.107 Uiso 0.307(5) 1 calc PR B 1
H94B H 0.4393 0.2803 0.4330 0.107 Uiso 0.307(5) 1 calc PR B 1
H94C H 0.5249 0.3036 0.3979 0.107 Uiso 0.307(5) 1 calc PR B 1
C95 C 0.4843(15) 0.3443(7) 0.4521(8) 0.0853(10) Uani 0.307(5) 1 d PDU B 1
H95A H 0.4212 0.3509 0.4702 0.102 Uiso 0.307(5) 1 calc PR B 1
H95B H 0.5019 0.3761 0.4338 0.102 Uiso 0.307(5) 1 calc PR B 1
C96 C 0.5714(15) 0.3322(6) 0.4956(7) 0.0847(10) Uani 0.307(5) 1 d PDU B 1
H96A H 0.6286 0.3552 0.4884 0.102 Uiso 0.307(5) 1 calc PR B 1
H96B H 0.5471 0.3439 0.5302 0.102 Uiso 0.307(5) 1 calc PR B 1
C97 C 0.6211(15) 0.2820(7) 0.5084(7) 0.0808(12) Uani 0.307(5) 1 d PDU B 1
H97A H 0.6882 0.2920 0.5281 0.097 Uiso 0.307(5) 1 calc PR B 1
H97B H 0.5800 0.2689 0.5369 0.097 Uiso 0.307(5) 1 calc PR B 1
C98 C 0.6440(14) 0.2428(6) 0.4854(7) 0.0724(15) Uani 0.307(5) 1 d PDU B 1
H98A H 0.6718 0.2180 0.5126 0.109 Uiso 0.307(5) 1 calc PR B 1
H98B H 0.6963 0.2503 0.4606 0.109 Uiso 0.307(5) 1 calc PR B 1
H98C H 0.5823 0.2288 0.4646 0.109 Uiso 0.307(5) 1 calc PR B 1
C94A C 0.4771(19) 0.3169(15) 0.4211(14) 0.0712(15) Uani 0.266(7) 1 d PDU C 2
H94D H 0.4627 0.3436 0.3939 0.107 Uiso 0.266(7) 1 calc PR C 2
H94E H 0.4334 0.3217 0.4507 0.107 Uiso 0.266(7) 1 calc PR C 2
H94F H 0.4624 0.2837 0.4041 0.107 Uiso 0.266(7) 1 calc PR C 2
C95A C 0.5693(15) 0.3188(8) 0.4395(9) 0.0853(10) Uani 0.266(7) 1 d PDU C 2
H95C H 0.5799 0.3510 0.4598 0.102 Uiso 0.266(7) 1 calc PR C 2
H95D H 0.6109 0.3207 0.4082 0.102 Uiso 0.266(7) 1 calc PR C 2
C96A C 0.6142(17) 0.2763(8) 0.4767(8) 0.0847(10) Uani 0.266(7) 1 d PDU C 2
H96C H 0.6536 0.2923 0.5086 0.102 Uiso 0.266(7) 1 calc PR C 2
H96D H 0.5556 0.2580 0.4902 0.102 Uiso 0.266(7) 1 calc PR C 2
C97A C 0.684(2) 0.2374(10) 0.4542(8) 0.0808(12) Uani 0.266(7) 1 d PDU C 2
H97C H 0.6410 0.2193 0.4249 0.097 Uiso 0.266(7) 1 calc PR C 2
H97D H 0.7364 0.2566 0.4363 0.097 Uiso 0.266(7) 1 calc PR C 2
C98A C 0.7300(16) 0.2054(7) 0.4815(8) 0.0724(15) Uani 0.266(7) 1 d PDU C 2
H98D H 0.7575 0.1801 0.4578 0.109 Uiso 0.266(7) 1 calc PR C 2
H98E H 0.6830 0.1890 0.5047 0.109 Uiso 0.266(7) 1 calc PR C 2
H98F H 0.7872 0.2212 0.5045 0.109 Uiso 0.266(7) 1 calc PR C 2
C94B C 0.4774(12) 0.3174(10) 0.4343(6) 0.0712(15) Uani 0.430(7) 1 d PDU D 3
H94G H 0.4053 0.3257 0.4388 0.107 Uiso 0.430(7) 1 calc PR D 3
H94H H 0.4821 0.2820 0.4229 0.107 Uiso 0.430(7) 1 calc PR D 3
H94I H 0.5021 0.3396 0.4065 0.107 Uiso 0.430(7) 1 calc PR D 3
C95B C 0.5324(10) 0.3239(6) 0.4790(6) 0.0853(10) Uani 0.430(7) 1 d PDU D 3
H95E H 0.4991 0.3054 0.5074 0.102 Uiso 0.430(7) 1 calc PR D 3
H95F H 0.5300 0.3604 0.4881 0.102 Uiso 0.430(7) 1 calc PR D 3
C96B C 0.6454(9) 0.3081(6) 0.4837(6) 0.0847(10) Uani 0.430(7) 1 d PDU D 3
H96E H 0.6859 0.3382 0.4746 0.102 Uiso 0.430(7) 1 calc PR D 3
H96F H 0.6661 0.3003 0.5225 0.102 Uiso 0.430(7) 1 calc PR D 3
C97B C 0.6800(11) 0.2643(5) 0.4507(5) 0.0808(12) Uani 0.430(7) 1 d PDU D 3
H97E H 0.6288 0.2625 0.4183 0.097 Uiso 0.430(7) 1 calc PR D 3
H97F H 0.7454 0.2757 0.4374 0.097 Uiso 0.430(7) 1 calc PR D 3
C98B C 0.6949(14) 0.2217(5) 0.4643(6) 0.0724(15) Uani 0.430(7) 1 d PDU D 3
H98G H 0.7177 0.2022 0.4339 0.109 Uiso 0.430(7) 1 calc PR D 3
H98H H 0.6309 0.2070 0.4751 0.109 Uiso 0.430(7) 1 calc PR D 3
H98I H 0.7486 0.2205 0.4952 0.109 Uiso 0.430(7) 1 calc PR D 3
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 O7 2.023(14) . ?
Fe1 O5 2.026(2) . ?
Fe1 O3 2.055(2) . ?
Fe1 O2 2.059(2) . ?
Fe1 O7A 2.069(13) . ?
Fe1 O1 2.256(2) . ?
Fe1 C7 2.482(3) . ?
Fe1 Fe2 3.2496(7) . ?
Fe2 O8A 1.900(12) . ?
Fe2 O4 1.977(2) . ?
Fe2 O6 2.034(2) . ?
Fe2 O8 2.063(12) . ?
Fe2 N1 2.077(3) . ?
Fe2 S1 2.9091(10) . ?
N1 C5 1.337(5) . ?
N1 C1 1.343(4) . ?
O1 C7 1.245(4) . ?
O2 C7 1.270(4) . ?
O4 C28 1.267(4) . ?
O3 C28 1.248(4) . ?
O6 C49 1.255(4) . ?
O5 C49 1.254(4) . ?
S1 C1 1.773(4) . ?
S1 C6 1.802(5) . ?
C1 C2 1.383(5) . ?
C2 C3 1.374(6) . ?
C3 C4 1.388(6) . ?
C4 C5 1.370(5) . ?
C7 C8 1.508(4) . ?
C8 C13 1.398(5) . ?
C8 C9 1.407(5) . ?
C9 C10 1.400(5) . ?
C9 C21 1.478(5) . ?
C10 C11 1.358(7) . ?
C11 C12 1.382(7) . ?
C12 C13 1.392(6) . ?
C13 C14 1.486(6) . ?
C14 C15 1.390(6) . ?
C14 C19 1.393(6) . ?
C15 C16 1.375(6) . ?
C16 C17 1.395(6) . ?
C17 C18 1.384(8) . ?
C17 C20 1.514(8) . ?
C18 C19 1.370(7) . ?
C21 C22 1.393(5) . ?
C21 C26 1.398(5) . ?
C22 C23 1.380(5) . ?
C23 C24 1.384(5) . ?
C24 C25 1.393(6) . ?
C24 C27 1.506(6) . ?
C25 C26 1.368(6) . ?
C28 C29 1.507(4) . ?
C29 C30 1.402(5) . ?
C29 C34 1.402(5) . ?
C30 C31 1.397(5) . ?
C30 C35 1.484(5) . ?
C31 C32 1.384(6) . ?
C32 C33 1.373(6) . ?
C33 C34 1.394(5) . ?
C34 C42 1.493(5) . ?
C35 C36 1.389(5) . ?
C35 C40 1.397(5) . ?
C36 C37 1.390(5) . ?
C37 C38 1.382(6) . ?
C38 C39 1.374(6) . ?
C38 C41 1.512(6) . ?
C39 C40 1.382(6) . ?
C42 C47 1.390(5) . ?
C42 C43 1.391(5) . ?
C43 C44 1.384(5) . ?
C44 C45 1.389(5) . ?
C45 C46 1.385(5) . ?
C45 C48 1.505(5) . ?
C46 C47 1.381(5) . ?
C49 C50 1.517(4) . ?
C50 C51 1.405(5) . ?
C50 C55 1.414(5) . ?
C51 C52 1.396(4) . ?
C51 C56 1.488(5) . ?
C52 C53 1.381(5) . ?
C53 C54 1.376(5) . ?
C54 C55 1.394(4) . ?
C55 C63 1.492(5) . ?
C56 C57 1.387(5) . ?
C56 C61 1.403(5) . ?
C57 C58 1.381(5) . ?
C58 C59 1.386(6) . ?
C59 C60 1.377(6) . ?
C59 C62 1.510(6) . ?
C60 C61 1.384(6) . ?
C63 C64 1.383(5) . ?
C63 C68 1.391(5) . ?
C64 C65 1.384(5) . ?
C65 C66 1.385(5) . ?
C66 C67 1.392(5) . ?
C66 C69 1.506(5) . ?
C67 C68 1.377(5) . ?
O7 C70 1.254(7) . ?
O8 C70 1.264(7) . ?
C70 C71 1.514(7) . ?
C71 C76 1.392(7) . ?
C71 C72 1.404(7) . ?
C72 C73 1.409(7) . ?
C72 C77 1.495(7) . ?
C73 C74 1.378(8) . ?
C74 C75 1.361(8) . ?
C75 C76 1.424(7) . ?
C76 C84 1.474(7) . ?
C77 C78 1.375(8) . ?
C77 C82 1.400(8) . ?
C78 C79 1.391(7) . ?
C79 C80 1.387(8) . ?
C80 C81 1.379(8) . ?
C80 C83 1.508(7) . ?
C81 C82 1.379(8) . ?
C84 C85 1.372(7) . ?
C84 C89 1.414(7) . ?
C85 C86 1.382(7) . ?
C86 C87 1.396(7) . ?
C87 C88 1.384(8) . ?
C87 C90 1.511(8) . ?
C88 C89 1.384(8) . ?
O7A C70A 1.251(7) . ?
O8A C70A 1.267(6) . ?
C70A C71A 1.513(7) . ?
C71A C76A 1.395(7) . ?
C71A C72A 1.404(7) . ?
C72A C73A 1.409(7) . ?
C72A C77A 1.495(7) . ?
C73A C74A 1.378(8) . ?
C74A C75A 1.364(8) . ?
C75A C76A 1.422(7) . ?
C76A C84A 1.476(7) . ?
C77A C78A 1.371(8) . ?
C77A C82A 1.404(8) . ?
C78A C79A 1.379(7) . ?
C79A C80A 1.385(8) . ?
C80A C81A 1.382(8) . ?
C80A C83A 1.509(7) . ?
C81A C82A 1.392(8) . ?
C84A C85A 1.378(7) . ?
C84A C89A 1.411(7) . ?
C85A C86A 1.385(7) . ?
C86A C87A 1.396(7) . ?
C87A C88A 1.388(8) . ?
C87A C90A 1.512(8) . ?
C88A C89A 1.386(8) . ?
C91 C92 1.467(8) . ?
C91 Cl1 1.765(6) . ?
C92 Cl2 1.752(6) . ?
Cl3 C93A 1.794(13) . ?
Cl3 C93 1.815(13) . ?
C93 C93 1.470(16) 3_566 ?
C93A C93A 1.464(16) 3_566 ?
C94 C95 1.256(10) . ?
C95 C96 1.515(9) . ?
C96 C97 1.493(9) . ?
C97 C98 1.231(10) . ?
C94A C95A 1.238(11) . ?
C95A C96A 1.527(10) . ?
C96A C97A 1.513(11) . ?
C97A C98A 1.202(11) . ?
C94B C95B 1.265(11) . ?
C95B C96B 1.520(10) . ?
C96B C97B 1.509(10) . ?
C97B C98B 1.184(11) . ?
