#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:55:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179496 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339321.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_4339321
loop_
_publ_author_name
'Reisner, Erwin'
'Telser, Joshua'
'Lippard, Stephen J.'
_publ_section_title
;
 A planar carboxylate-rich tetraironII complex and its conversion to
 linear triironII and paddlewheel diironII complexes.
;
_journal_issue                   25
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10754
_journal_page_last               10770
_journal_paper_doi               10.1021/ic701663j
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C118 H84 Fe4 N4 O16, 2(C H2 Cl2)'
_chemical_formula_sum            'C120 H88 Cl4 Fe4 N4 O16'
_chemical_formula_weight         2207.14
_chemical_name_common            '[Fe4(O2Cbiph)8(Hind)2]'
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.966(2)
_cell_angle_beta                 96.596(2)
_cell_angle_gamma                115.812(2)
_cell_formula_units_Z            1
_cell_length_a                   14.0208(15)
_cell_length_b                   14.2725(15)
_cell_length_c                   15.7331(16)
_cell_measurement_reflns_used    6953
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.40
_cell_volume                     2531.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37310
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  0.8663
_exptl_absorpt_correction_T_min  0.8087
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless-green
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.637
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0521P)²+3.3915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                8647
_reflns_number_total             9579
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701663j-file003.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339321
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
Fe1 Fe 0.29995(3) 0.20602(3) 0.28988(2) 0.01606(9) Uani 1 1 d .
Fe2 Fe 0.45798(3) 0.35823(3) 0.47263(2) 0.01541(9) Uani 1 1 d .
N1 N 0.19701(17) 0.06839(17) 0.15954(14) 0.0215(4) Uani 1 1 d .
O1 O 0.45191(13) 0.47683(13) 0.41398(11) 0.0179(3) Uani 1 1 d .
O2 O 0.34147(13) 0.35368(13) 0.26472(11) 0.0181(3) Uani 1 1 d .
O3 O 0.57662(14) 0.35872(14) 0.40689(12) 0.0224(4) Uani 1 1 d .
O4 O 0.44388(13) 0.21611(14) 0.27130(12) 0.0214(4) Uani 1 1 d .
O5 O 0.43067(14) 0.20852(14) 0.47286(12) 0.0214(4) Uani 1 1 d .
O6 O 0.27974(13) 0.08450(14) 0.34455(11) 0.0192(3) Uani 1 1 d .
O7 O 0.31145(13) 0.33477(14) 0.49459(12) 0.0214(4) Uani 1 1 d .
O8 O 0.18717(13) 0.23089(14) 0.34938(11) 0.0198(3) Uani 1 1 d .
N2 N 0.10482(19) -0.02493(19) 0.15157(17) 0.0330(5) Uani 1 1 d .
H1B H 0.0882 -0.0397 0.1995 0.040 Uiso 1 1 calc R
C1 C 0.1954(2) 0.0618(3) 0.07331(18) 0.0306(6) Uani 1 1 d .
H1A H 0.2508 0.1165 0.0586 0.037 Uiso 1 1 calc R
C2 C 0.0966(3) -0.0414(3) 0.0064(2) 0.0433(8) Uani 1 1 d .
C3 C 0.0448(4) -0.0957(4) -0.0948(3) 0.0676(13) Uani 1 1 d .
H3A H 0.0782 -0.0648 -0.1354 0.081 Uiso 1 1 calc R
C4 C -0.0607(3) -0.1995(3) -0.1299(2) 0.0511(10) Uani 1 1 d .
H4A H -0.0971 -0.2405 -0.1966 0.061 Uiso 1 1 calc R
C5 C -0.1123(4) -0.2434(4) -0.0723(3) 0.0672(12) Uani 1 1 d .
H5A H -0.1845 -0.3106 -0.1000 0.081 Uiso 1 1 calc R
C6 C -0.0649(3) -0.1953(3) 0.0197(3) 0.0639(12) Uani 1 1 d .
H6A H -0.1001 -0.2275 0.0590 0.077 Uiso 1 1 calc R
C7 C 0.0406(3) -0.0937(2) 0.0580(2) 0.0415(8) Uani 1 1 d .
C21 C 0.40832(19) 0.4526(2) 0.32719(16) 0.0171(5) Uani 1 1 d .
C22 C 0.4483(2) 0.5515(2) 0.30034(16) 0.0194(5) Uani 1 1 d .
C23 C 0.5604(2) 0.6057(2) 0.30548(17) 0.0246(5) Uani 1 1 d .
H23A H 0.6081 0.5841 0.3309 0.030 Uiso 1 1 calc R
C24 C 0.6030(2) 0.6904(2) 0.27394(19) 0.0311(6) Uani 1 1 d .
H24A H 0.6791 0.7259 0.2765 0.037 Uiso 1 1 calc R
C25 C 0.5338(3) 0.7227(2) 0.23878(19) 0.0333(6) Uani 1 1 d .
H25A H 0.5624 0.7805 0.2166 0.040 Uiso 1 1 calc R
C26 C 0.4236(2) 0.6718(2) 0.23552(18) 0.0291(6) Uani 1 1 d .
H26A H 0.3776 0.6965 0.2125 0.035 Uiso 1 1 calc R
C27 C 0.3780(2) 0.5847(2) 0.26535(17) 0.0220(5) Uani 1 1 d .
C28 C 0.2595(2) 0.5336(2) 0.26180(18) 0.0229(5) Uani 1 1 d .
C29 C 0.2238(2) 0.5081(2) 0.33437(18) 0.0245(5) Uani 1 1 d .
H29A H 0.2763 0.5215 0.3875 0.029 Uiso 1 1 calc R
C30 C 0.1128(2) 0.4634(2) 0.3298(2) 0.0319(6) Uani 1 1 d .
H30A H 0.0893 0.4458 0.3794 0.038 Uiso 1 1 calc R
C31 C 0.0358(2) 0.4442(2) 0.2528(2) 0.0338(6) Uani 1 1 d .
H31A H -0.0405 0.4133 0.2497 0.041 Uiso 1 1 calc R
C32 C 0.0699(2) 0.4698(2) 0.1812(2) 0.0336(6) Uani 1 1 d .
H32A H 0.0173 0.4574 0.1287 0.040 Uiso 1 1 calc R
C33 C 0.1805(2) 0.5135(2) 0.18531(19) 0.0284(6) Uani 1 1 d .
H33A H 0.2031 0.5303 0.1351 0.034 Uiso 1 1 calc R
C41 C 0.5440(2) 0.2829(2) 0.32240(17) 0.0192(5) Uani 1 1 d .
C42 C 0.6289(2) 0.2650(2) 0.27996(17) 0.0202(5) Uani 1 1 d .
C43 C 0.7175(2) 0.2747(2) 0.33925(19) 0.0250(5) Uani 1 1 d .
H43A H 0.7291 0.3044 0.4059 0.030 Uiso 1 1 calc R
C44 C 0.7891(2) 0.2421(3) 0.3032(2) 0.0316(6) Uani 1 1 d .
H44A H 0.8488 0.2481 0.3444 0.038 Uiso 1 1 calc R
C45 C 0.7730(2) 0.2005(2) 0.2064(2) 0.0327(6) Uani 1 1 d .
H45A H 0.8200 0.1750 0.1804 0.039 Uiso 1 1 calc R
C46 C 0.6884(2) 0.1960(2) 0.14734(19) 0.0287(6) Uani 1 1 d .
H46A H 0.6800 0.1700 0.0813 0.034 Uiso 1 1 calc R
C47 C 0.6152(2) 0.2285(2) 0.18218(18) 0.0219(5) Uani 1 1 d .
C48 C 0.5345(2) 0.2328(2) 0.11578(17) 0.0230(5) Uani 1 1 d .
C49 C 0.5208(2) 0.3287(2) 0.14270(18) 0.0242(5) Uani 1 1 d .
H49A H 0.5587 0.3884 0.2059 0.029 Uiso 1 1 calc R
C50 C 0.4532(2) 0.3387(3) 0.07928(19) 0.0309(6) Uani 1 1 d .
H50A H 0.4442 0.4043 0.0992 0.037 Uiso 1 1 calc R
C51 C 0.3989(2) 0.2533(3) -0.0127(2) 0.0354(6) Uani 1 1 d .
H51A H 0.3536 0.2608 -0.0568 0.042 Uiso 1 1 calc R
C52 C 0.4103(2) 0.1567(3) -0.0411(2) 0.0358(6) Uani 1 1 d .
H52A H 0.3719 0.0972 -0.1044 0.043 Uiso 1 1 calc R
C53 C 0.4776(2) 0.1466(2) 0.02252(19) 0.0300(6) Uani 1 1 d .
H53A H 0.4852 0.0801 0.0025 0.036 Uiso 1 1 calc R
C61 C 0.35166(19) 0.1075(2) 0.41531(16) 0.0180(5) Uani 1 1 d .
C62 C 0.34686(19) 0.0111(2) 0.43648(17) 0.0186(5) Uani 1 1 d .
C63 C 0.3877(2) 0.0368(2) 0.53146(17) 0.0229(5) Uani 1 1 d .
H63A H 0.4174 0.1134 0.5791 0.027 Uiso 1 1 calc R
C64 C 0.3859(2) -0.0467(2) 0.55775(18) 0.0259(5) Uani 1 1 d .
H64A H 0.4128 -0.0283 0.6229 0.031 Uiso 1 1 calc R
C65 C 0.3442(2) -0.1578(2) 0.48772(19) 0.0268(5) Uani 1 1 d .
H65A H 0.3444 -0.2156 0.5046 0.032 Uiso 1 1 calc R
C66 C 0.3024(2) -0.1847(2) 0.39374(19) 0.0246(5) Uani 1 1 d .
H66A H 0.2724 -0.2618 0.3469 0.029 Uiso 1 1 calc R
C67 C 0.30276(19) -0.1021(2) 0.36547(17) 0.0197(5) Uani 1 1 d .
C68 C 0.2638(2) -0.1389(2) 0.26105(17) 0.0220(5) Uani 1 1 d .
C69 C 0.1609(2) -0.2382(2) 0.20514(19) 0.0279(6) Uani 1 1 d .
H69A H 0.1140 -0.2792 0.2343 0.033 Uiso 1 1 calc R
C70 C 0.1264(2) -0.2778(2) 0.1071(2) 0.0344(6) Uani 1 1 d .
H70A H 0.0558 -0.3452 0.0697 0.041 Uiso 1 1 calc R
C71 C 0.1940(3) -0.2198(3) 0.06389(19) 0.0349(6) Uani 1 1 d .
H71A H 0.1706 -0.2477 -0.0033 0.042 Uiso 1 1 calc R
C72 C 0.2959(2) -0.1211(2) 0.11855(19) 0.0320(6) Uani 1 1 d .
H72A H 0.3422 -0.0803 0.0890 0.038 Uiso 1 1 calc R
C73 C 0.3310(2) -0.0811(2) 0.21638(18) 0.0260(5) Uani 1 1 d .
H73A H 0.4016 -0.0135 0.2533 0.031 Uiso 1 1 calc R
C81 C 0.21424(19) 0.28401(19) 0.43837(16) 0.0181(5) Uani 1 1 d .
C82 C 0.1271(2) 0.2924(2) 0.48162(16) 0.0200(5) Uani 1 1 d .
C83 C 0.1541(2) 0.4015(2) 0.54692(19) 0.0270(5) Uani 1 1 d .
H83A H 0.2273 0.4653 0.5659 0.032 Uiso 1 1 calc R
C84 C 0.0753(2) 0.4179(2) 0.5844(2) 0.0341(6) Uani 1 1 d .
H84A H 0.0938 0.4931 0.6279 0.041 Uiso 1 1 calc R
C85 C -0.0307(2) 0.3245(2) 0.5585(2) 0.0315(6) Uani 1 1 d .
H85A H -0.0852 0.3355 0.5841 0.038 Uiso 1 1 calc R
C86 C -0.0570(2) 0.2154(2) 0.49547(18) 0.0250(5) Uani 1 1 d .
H86A H -0.1296 0.1516 0.4789 0.030 Uiso 1 1 calc R
C87 C 0.02066(19) 0.1970(2) 0.45566(17) 0.0208(5) Uani 1 1 d .
C88 C -0.0098(2) 0.0775(2) 0.39166(17) 0.0220(5) Uani 1 1 d .
C89 C 0.0558(2) 0.0322(2) 0.40956(19) 0.0260(5) Uani 1 1 d .
H89A H 0.1223 0.0792 0.4621 0.031 Uiso 1 1 calc R
C90 C 0.0257(3) -0.0807(2) 0.3519(2) 0.0342(6) Uani 1 1 d .
H90A H 0.0712 -0.1107 0.3650 0.041 Uiso 1 1 calc R
C91 C -0.0712(3) -0.1499(2) 0.2748(2) 0.0404(7) Uani 1 1 d .
H91A H -0.0924 -0.2274 0.2351 0.048 Uiso 1 1 calc R
C92 C -0.1362(2) -0.1054(3) 0.2564(2) 0.0415(7) Uani 1 1 d .
H92A H -0.2022 -0.1524 0.2033 0.050 Uiso 1 1 calc R
C93 C -0.1069(2) 0.0071(2) 0.3144(2) 0.0323(6) Uani 1 1 d .
H93A H -0.1532 0.0364 0.3013 0.039 Uiso 1 1 calc R
C1S C -0.2761(3) 0.4430(3) 0.0419(2) 0.0436(8) Uani 1 1 d .
H1SA H -0.2442 0.4162 -0.0077 0.052 Uiso 1 1 calc R
H1SB H -0.3466 0.3753 0.0335 0.052 Uiso 1 1 calc R
Cl1 Cl -0.30446(9) 0.54532(8) 0.02718(7) 0.0586(2) Uani 1 1 d .
Cl2 Cl -0.18242(9) 0.50012(9) 0.15450(9) 0.0770(4) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Fe1 O8 162.47(7) . .
O4 Fe1 N1 96.17(7) . .
O8 Fe1 N1 101.12(7) . .
O4 Fe1 O6 89.40(6) . .
O8 Fe1 O6 88.35(6) . .
N1 Fe1 O6 87.92(7) . .
O4 Fe1 O2 89.37(7) . .
O8 Fe1 O2 89.23(6) . .
N1 Fe1 O2 104.10(7) . .
O6 Fe1 O2 167.97(6) . .
O4 Fe1 Fe2 76.02(5) . .
O8 Fe1 Fe2 86.46(5) . .
N1 Fe1 Fe2 166.24(6) . .
O6 Fe1 Fe2 80.77(5) . .
O2 Fe1 Fe2 87.33(4) . .
O5 Fe2 O7 92.77(7) . .
O5 Fe2 O3 88.71(7) . .
O7 Fe2 O3 162.03(7) . .
O5 Fe2 O1 127.91(7) . 2_666
O7 Fe2 O1 92.45(7) . 2_666
O3 Fe2 O1 100.75(7) . 2_666
O5 Fe2 O1 157.78(6) . .
O7 Fe2 O1 86.52(6) . .
O3 Fe2 O1 85.40(6) . .
O1 Fe2 O1 74.29(7) 2_666 .
O5 Fe2 Fe1 81.50(5) . .
O7 Fe2 Fe1 76.27(5) . .
O3 Fe2 Fe1 86.26(5) . .
O1 Fe2 Fe1 149.48(5) 2_666 .
O1 Fe2 Fe1 76.76(4) . .
C1 N1 N2 108.5(2) . .
C1 N1 Fe1 128.94(19) . .
N2 N1 Fe1 121.64(16) . .
C21 O1 Fe2 125.87(14) . 2_666
C21 O1 Fe2 128.30(14) . .
Fe2 O1 Fe2 105.71(7) 2_666 .
C21 O2 Fe1 121.68(15) . .
C41 O3 Fe2 117.85(15) . .
C41 O4 Fe1 132.81(16) . .
C61 O5 Fe2 127.09(15) . .
C61 O6 Fe1 122.01(15) . .
C81 O7 Fe2 132.37(15) . .
C81 O8 Fe1 119.24(15) . .
N1 N2 C7 110.3(2) . .
N1 N2 H1B 124.9 . .
C7 N2 H1B 124.9 . .
N1 C1 C2 108.3(3) . .
N1 C1 H1A 125.8 . .
C2 C1 H1A 125.8 . .
C7 C2 C1 106.4(3) . .
C7 C2 C3 117.6(4) . .
C1 C2 C3 136.0(4) . .
C4 C3 C2 115.0(4) . .
C4 C3 H3A 122.5 . .
C2 C3 H3A 122.5 . .
C5 C4 C3 123.4(3) . .
C5 C4 H4A 118.3 . .
C3 C4 H4A 118.3 . .
C6 C5 C4 121.9(4) . .
C6 C5 H5A 119.1 . .
C4 C5 H5A 119.1 . .
C5 C6 C7 117.1(5) . .
C5 C6 H6A 121.5 . .
C7 C6 H6A 121.5 . .
N2 C7 C2 106.5(3) . .
N2 C7 C6 128.4(4) . .
C2 C7 C6 125.0(3) . .
O2 C21 O1 124.2(2) . .
O2 C21 C22 118.8(2) . .
O1 C21 C22 116.8(2) . .
C23 C22 C27 120.2(2) . .
C23 C22 C21 116.2(2) . .
C27 C22 C21 123.4(2) . .
C24 C23 C22 120.7(3) . .
C24 C23 H23A 119.6 . .
C22 C23 H23A 119.6 . .
C25 C24 C23 119.3(3) . .
C25 C24 H24A 120.3 . .
C23 C24 H24A 120.3 . .
C26 C25 C24 120.5(2) . .
C26 C25 H25A 119.8 . .
C24 C25 H25A 119.8 . .
C25 C26 C27 121.4(3) . .
C25 C26 H26A 119.3 . .
C27 C26 H26A 119.3 . .
C26 C27 C22 117.9(2) . .
C26 C27 C28 119.6(2) . .
C22 C27 C28 122.5(2) . .
C33 C28 C29 118.2(2) . .
C33 C28 C27 119.5(2) . .
C29 C28 C27 122.3(2) . .
C30 C29 C28 120.6(2) . .
C30 C29 H29A 119.7 . .
C28 C29 H29A 119.7 . .
C29 C30 C31 120.1(3) . .
C29 C30 H30A 120.0 . .
C31 C30 H30A 120.0 . .
C32 C31 C30 119.9(3) . .
C32 C31 H31A 120.1 . .
C30 C31 H31A 120.1 . .
C31 C32 C33 120.1(3) . .
C31 C32 H32A 120.0 . .
C33 C32 H32A 120.0 . .
C32 C33 C28 121.2(3) . .
C32 C33 H33A 119.4 . .
C28 C33 H33A 119.4 . .
O4 C41 O3 124.8(2) . .
O4 C41 C42 116.4(2) . .
O3 C41 C42 118.8(2) . .
C43 C42 C47 120.0(2) . .
C43 C42 C41 117.6(2) . .
C47 C42 C41 122.1(2) . .
C44 C43 C42 121.2(2) . .
C44 C43 H43A 119.4 . .
C42 C43 H43A 119.4 . .
C43 C44 C45 119.2(2) . .
C43 C44 H44A 120.4 . .
C45 C44 H44A 120.4 . .
C44 C45 C46 120.0(2) . .
C44 C45 H45A 120.0 . .
C46 C45 H45A 120.0 . .
C45 C46 C47 121.7(2) . .
C45 C46 H46A 119.1 . .
C47 C46 H46A 119.1 . .
C46 C47 C42 117.7(2) . .
C46 C47 C48 118.1(2) . .
C42 C47 C48 123.9(2) . .
C49 C48 C53 118.0(2) . .
C49 C48 C47 120.4(2) . .
C53 C48 C47 121.4(2) . .
C50 C49 C48 121.3(2) . .
C50 C49 H49A 119.3 . .
C48 C49 H49A 119.3 . .
C51 C50 C49 119.9(3) . .
C51 C50 H50A 120.1 . .
C49 C50 H50A 120.1 . .
C50 C51 C52 120.0(3) . .
C50 C51 H51A 120.0 . .
C52 C51 H51A 120.0 . .
C53 C52 C51 120.1(3) . .
C53 C52 H52A 120.0 . .
C51 C52 H52A 120.0 . .
C52 C53 C48 120.8(3) . .
C52 C53 H53A 119.6 . .
C48 C53 H53A 119.6 . .
O6 C61 O5 124.9(2) . .
O6 C61 C62 119.4(2) . .
O5 C61 C62 115.7(2) . .
C63 C62 C67 119.6(2) . .
C63 C62 C61 117.3(2) . .
C67 C62 C61 123.0(2) . .
C64 C63 C62 121.4(2) . .
C64 C63 H63A 119.3 . .
C62 C63 H63A 119.3 . .
C63 C64 C65 119.0(2) . .
C63 C64 H64A 120.5 . .
C65 C64 H64A 120.5 . .
C66 C65 C64 120.2(2) . .
C66 C65 H65A 119.9 . .
C64 C65 H65A 119.9 . .
C65 C66 C67 121.8(2) . .
C65 C66 H66A 119.1 . .
C67 C66 H66A 119.1 . .
C66 C67 C62 117.9(2) . .
C66 C67 C68 117.1(2) . .
C62 C67 C68 124.9(2) . .
C73 C68 C69 118.5(2) . .
C73 C68 C67 121.6(2) . .
C69 C68 C67 119.7(2) . .
C70 C69 C68 120.5(3) . .
C70 C69 H69A 119.8 . .
C68 C69 H69A 119.8 . .
C71 C70 C69 120.3(3) . .
C71 C70 H70A 119.8 . .
C69 C70 H70A 119.8 . .
C70 C71 C72 119.7(3) . .
C70 C71 H71A 120.1 . .
C72 C71 H71A 120.1 . .
C71 C72 C73 120.3(3) . .
C71 C72 H72A 119.9 . .
C73 C72 H72A 119.9 . .
C72 C73 C68 120.7(3) . .
C72 C73 H73A 119.7 . .
C68 C73 H73A 119.7 . .
O8 C81 O7 124.7(2) . .
O8 C81 C82 118.5(2) . .
O7 C81 C82 116.8(2) . .
C83 C82 C87 120.2(2) . .
C83 C82 C81 117.0(2) . .
C87 C82 C81 122.7(2) . .
C84 C83 C82 120.5(2) . .
C84 C83 H83A 119.7 . .
C82 C83 H83A 119.7 . .
C83 C84 C85 119.8(3) . .
C83 C84 H84A 120.1 . .
C85 C84 H84A 120.1 . .
C86 C85 C84 119.9(2) . .
C86 C85 H85A 120.1 . .
C84 C85 H85A 120.1 . .
C85 C86 C87 121.3(2) . .
C85 C86 H86A 119.3 . .
C87 C86 H86A 119.3 . .
C86 C87 C82 118.2(2) . .
C86 C87 C88 119.4(2) . .
C82 C87 C88 122.3(2) . .
C89 C88 C93 118.6(2) . .
C89 C88 C87 120.7(2) . .
C93 C88 C87 120.6(2) . .
C90 C89 C88 120.9(3) . .
C90 C89 H89A 119.5 . .
C88 C89 H89A 119.5 . .
C89 C90 C91 119.9(3) . .
C89 C90 H90A 120.1 . .
C91 C90 H90A 120.1 . .
C92 C91 C90 119.5(3) . .
C92 C91 H91A 120.3 . .
C90 C91 H91A 120.3 . .
C91 C92 C93 120.8(3) . .
C91 C92 H92A 119.6 . .
C93 C92 H92A 119.6 . .
C92 C93 C88 120.3(3) . .
C92 C93 H93A 119.9 . .
C88 C93 H93A 119.9 . .
Cl1 C1S Cl2 111.81(19) . .
Cl1 C1S H1SA 109.3 . .
Cl2 C1S H1SA 109.3 . .
Cl1 C1S H1SB 109.3 . .
Cl2 C1S H1SB 109.3 . .
H1SA C1S H1SB 107.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O4 2.0224(16) .
Fe1 O8 2.0259(16) .
Fe1 N1 2.061(2) .
Fe1 O6 2.1155(16) .
Fe1 O2 2.1193(16) .
Fe1 Fe2 2.8239(5) .
Fe2 O5 2.0012(16) .
Fe2 O7 2.0237(16) .
Fe2 O3 2.0559(17) .
Fe2 O1 2.0845(16) 2_666
Fe2 O1 2.2131(16) .
N1 C1 1.324(3) .
N1 N2 1.345(3) .
O1 C21 1.288(3) .
O1 Fe2 2.0845(16) 2_666
O2 C21 1.236(3) .
O3 C41 1.263(3) .
O4 C41 1.256(3) .
O5 C61 1.270(3) .
O6 C61 1.252(3) .
O7 C81 1.261(3) .
O8 C81 1.258(3) .
N2 C7 1.371(4) .
N2 H1B 0.8800 .
C1 C2 1.424(4) .
C1 H1A 0.9500 .
C2 C7 1.373(5) .
C2 C3 1.437(4) .
C3 C4 1.425(6) .
C3 H3A 0.9500 .
C4 C5 1.371(6) .
C4 H4A 0.9500 .
C5 C6 1.308(6) .
C5 H5A 0.9500 .
C6 C7 1.409(5) .
C6 H6A 0.9500 .
C21 C22 1.503(3) .
C22 C23 1.394(3) .
C22 C27 1.400(3) .
C23 C24 1.383(4) .
C23 H23A 0.9500 .
C24 C25 1.379(4) .
C24 H24A 0.9500 .
C25 C26 1.378(4) .
C25 H25A 0.9500 .
C26 C27 1.396(4) .
C26 H26A 0.9500 .
C27 C28 1.480(4) .
C28 C33 1.393(4) .
C28 C29 1.394(4) .
C29 C30 1.383(4) .
C29 H29A 0.9500 .
C30 C31 1.387(4) .
C30 H30A 0.9500 .
C31 C32 1.374(4) .
C31 H31A 0.9500 .
C32 C33 1.380(4) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C41 C42 1.503(3) .
C42 C43 1.388(3) .
C42 C47 1.405(3) .
C43 C44 1.381(4) .
C43 H43A 0.9500 .
C44 C45 1.382(4) .
C44 H44A 0.9500 .
C45 C46 1.383(4) .
C45 H45A 0.9500 .
C46 C47 1.393(3) .
C46 H46A 0.9500 .
C47 C48 1.486(3) .
C48 C49 1.392(4) .
C48 C53 1.395(4) .
C49 C50 1.383(4) .
C49 H49A 0.9500 .
C50 C51 1.376(4) .
C50 H50A 0.9500 .
C51 C52 1.385(4) .
C51 H51A 0.9500 .
C52 C53 1.383(4) .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C61 C62 1.498(3) .
C62 C63 1.393(3) .
C62 C67 1.408(3) .
C63 C64 1.381(4) .
C63 H63A 0.9500 .
C64 C65 1.386(4) .
C64 H64A 0.9500 .
C65 C66 1.376(4) .
C65 H65A 0.9500 .
C66 C67 1.393(3) .
C66 H66A 0.9500 .
C67 C68 1.493(3) .
C68 C73 1.390(4) .
C68 C69 1.393(4) .
C69 C70 1.388(4) .
C69 H69A 0.9500 .
C70 C71 1.377(4) .
C70 H70A 0.9500 .
C71 C72 1.380(4) .
C71 H71A 0.9500 .
C72 C73 1.385(4) .
C72 H72A 0.9500 .
C73 H73A 0.9500 .
C81 C82 1.494(3) .
C82 C83 1.389(4) .
C82 C87 1.400(3) .
C83 C84 1.380(4) .
C83 H83A 0.9500 .
C84 C85 1.384(4) .
C84 H84A 0.9500 .
C85 C86 1.380(4) .
C85 H85A 0.9500 .
C86 C87 1.394(3) .
C86 H86A 0.9500 .
C87 C88 1.483(3) .
C88 C89 1.388(4) .
C88 C93 1.391(4) .
C89 C90 1.384(4) .
C89 H89A 0.9500 .
C90 C91 1.388(4) .
C90 H90A 0.9500 .
C91 C92 1.373(5) .
C91 H91A 0.9500 .
C92 C93 1.385(4) .
C92 H92A 0.9500 .
C93 H93A 0.9500 .
C1S Cl1 1.749(3) .
C1S Cl2 1.754(4) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
