#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:55:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179496 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/93/4339325.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_4339325
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         'C108 H82 Fe4 N2 O18, 2(C6 H5 Cl)'
_chemical_formula_sum            'C120 H92 Cl2 Fe4 N2 O18'
_chemical_formula_weight         2144.26
_chemical_name_common            '[Fe4(O2Cbiph)8(acetamide)2]2C6H5Cl'
_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                109.421(3)
_cell_angle_beta                 95.956(3)
_cell_angle_gamma                116.237(3)
_cell_formula_units_Z            1
_cell_length_a                   13.955(3)
_cell_length_b                   14.181(3)
_cell_length_c                   15.806(3)
_cell_measurement_reflns_used    4795
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.53
_cell_volume                     2527.1(9)
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0582
_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            39327
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.9220
_exptl_absorpt_correction_T_min  0.8862
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow-blue
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         10295
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0391P)²+1.9612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                8226
_reflns_number_total             10295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701663j-file003.cif
_cod_data_source_block           5
_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               4339325
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 -0.21610(3) -0.43895(3) 0.59363(3) 0.01455(10) Uani 1 1 d .
Fe2 Fe -0.00058(3) -0.37541(3) 0.56522(3) 0.01467(10) Uani 1 1 d .
N1 N -0.5020(2) -0.4132(2) 0.61871(19) 0.0293(6) Uani 1 1 d D
H1N H -0.512(3) -0.376(3) 0.6725(16) 0.035 Uiso 1 1 d D
H2N H -0.547(2) -0.454(3) 0.5586(14) 0.035 Uiso 1 1 d D
O1 O -0.10093(14) -0.57310(15) 0.49990(12) 0.0159(4) Uani 1 1 d .
O2 O -0.25538(15) -0.61079(15) 0.54470(12) 0.0170(4) Uani 1 1 d .
O3 O -0.07993(15) -0.38020(16) 0.44989(13) 0.0198(4) Uani 1 1 d .
O4 O -0.25673(15) -0.46898(16) 0.45223(12) 0.0182(4) Uani 1 1 d .
O5 O 0.03780(17) -0.20860(17) 0.64201(14) 0.0256(5) Uani 1 1 d .
O6 O -0.13841(16) -0.25929(16) 0.64476(13) 0.0232(4) Uani 1 1 d .
O7 O 0.03308(16) -0.38821(17) 0.68629(13) 0.0216(4) Uani 1 1 d .
O8 O -0.12604(16) -0.41338(17) 0.71978(13) 0.0216(4) Uani 1 1 d .
O9 O -0.36869(16) -0.45185(18) 0.58415(14) 0.0278(5) Uani 1 1 d .
C1 C -0.4064(2) -0.4077(2) 0.6438(2) 0.0215(6) Uani 1 1 d .
C2 C -0.3431(3) -0.3503(3) 0.7457(2) 0.0350(8) Uani 1 1 d .
H2A H -0.3170 -0.3987 0.7600 0.053 Uiso 1 1 calc R
H2B H -0.3922 -0.3405 0.7836 0.053 Uiso 1 1 calc R
H2C H -0.2787 -0.2742 0.7603 0.053 Uiso 1 1 calc R
C21 C -0.1925(2) -0.6421(2) 0.51045(17) 0.0156(5) Uani 1 1 d .
C22 C -0.2215(2) -0.7655(2) 0.48442(19) 0.0173(6) Uani 1 1 d .
C23 C -0.1589(2) -0.7855(3) 0.5429(2) 0.0218(6) Uani 1 1 d .
H23A H -0.0968 -0.7215 0.5942 0.026 Uiso 1 1 calc R
C24 C -0.1859(3) -0.8978(3) 0.5275(2) 0.0300(7) Uani 1 1 d .
H24A H -0.1438 -0.9109 0.5687 0.036 Uiso 1 1 calc R
C25 C -0.2746(3) -0.9900(3) 0.4515(3) 0.0353(8) Uani 1 1 d .
H25A H -0.2928 -1.0671 0.4395 0.042 Uiso 1 1 calc R
C26 C -0.3368(3) -0.9710(3) 0.3929(2) 0.0331(8) Uani 1 1 d .
H26A H -0.3978 -1.0357 0.3411 0.040 Uiso 1 1 calc R
C27 C -0.3128(2) -0.8591(2) 0.4075(2) 0.0226(6) Uani 1 1 d .
C28 C -0.3830(2) -0.8455(3) 0.3408(2) 0.0249(7) Uani 1 1 d .
C29 C -0.4981(3) -0.9211(3) 0.3075(2) 0.0355(8) Uani 1 1 d .
H29A H -0.5314 -0.9774 0.3314 0.043 Uiso 1 1 calc R
C30 C -0.5651(3) -0.9158(3) 0.2402(3) 0.0455(9) Uani 1 1 d .
H30A H -0.6436 -0.9685 0.2185 0.055 Uiso 1 1 calc R
C31 C -0.5191(3) -0.8351(3) 0.2046(2) 0.0425(9) Uani 1 1 d .
H31A H -0.5655 -0.8320 0.1584 0.051 Uiso 1 1 calc R
C32 C -0.4044(3) -0.7581(3) 0.2369(2) 0.0354(8) Uani 1 1 d .
H32A H -0.3720 -0.7021 0.2126 0.042 Uiso 1 1 calc R
C33 C -0.3373(3) -0.7629(3) 0.3046(2) 0.0272(7) Uani 1 1 d .
H33A H -0.2590 -0.7094 0.3269 0.033 Uiso 1 1 calc R
C41 C -0.1841(2) -0.4262(2) 0.41503(18) 0.0165(6) Uani 1 1 d .
C42 C -0.2195(2) -0.4321(2) 0.31928(19) 0.0182(6) Uani 1 1 d .
C43 C -0.1797(2) -0.4832(2) 0.25168(19) 0.0209(6) Uani 1 1 d .
H43A H -0.1295 -0.5066 0.2691 0.025 Uiso 1 1 calc R
C44 C -0.2123(3) -0.5006(3) 0.1591(2) 0.0250(6) Uani 1 1 d .
H44A H -0.1863 -0.5373 0.1130 0.030 Uiso 1 1 calc R
C45 C -0.2833(2) -0.4636(3) 0.1352(2) 0.0259(7) Uani 1 1 d .
H45A H -0.3068 -0.4755 0.0721 0.031 Uiso 1 1 calc R
C46 C -0.3202(2) -0.4096(3) 0.2021(2) 0.0250(7) Uani 1 1 d .
H46A H -0.3668 -0.3825 0.1844 0.030 Uiso 1 1 calc R
C47 C -0.2914(2) -0.3932(2) 0.29576(19) 0.0189(6) Uani 1 1 d .
C48 C -0.3349(2) -0.3350(3) 0.3645(2) 0.0224(6) Uani 1 1 d .
C49 C -0.4429(3) -0.3542(3) 0.3357(2) 0.0306(7) Uani 1 1 d .
H49A H -0.4860 -0.4004 0.2715 0.037 Uiso 1 1 calc R
C50 C -0.4875(3) -0.3065(3) 0.3999(3) 0.0411(9) Uani 1 1 d .
H50A H -0.5605 -0.3196 0.3794 0.049 Uiso 1 1 calc R
C51 C -0.4272(3) -0.2409(3) 0.4926(3) 0.0459(10) Uani 1 1 d .
H51A H -0.4594 -0.2112 0.5367 0.055 Uiso 1 1 calc R
C52 C -0.3192(3) -0.2179(3) 0.5222(2) 0.0396(9) Uani 1 1 d .
H52A H -0.2765 -0.1706 0.5863 0.048 Uiso 1 1 calc R
C53 C -0.2733(3) -0.2638(3) 0.4581(2) 0.0262(7) Uani 1 1 d .
H53A H -0.1985 -0.2462 0.4786 0.031 Uiso 1 1 calc R
C61 C -0.0383(2) -0.1860(2) 0.65842(18) 0.0209(6) Uani 1 1 d .
C62 C -0.0057(2) -0.0597(2) 0.6937(2) 0.0223(6) Uani 1 1 d .
C63 C 0.0441(3) -0.0031(3) 0.6400(2) 0.0297(7) Uani 1 1 d .
H63A H 0.0617 -0.0420 0.5879 0.036 Uiso 1 1 calc R
C64 C 0.0681(3) 0.1093(3) 0.6616(2) 0.0337(8) Uani 1 1 d .
H64A H 0.1009 0.1470 0.6239 0.040 Uiso 1 1 calc R
C65 C 0.0444(3) 0.1667(3) 0.7384(2) 0.0349(8) Uani 1 1 d .
H65A H 0.0603 0.2438 0.7535 0.042 Uiso 1 1 calc R
C66 C -0.0026(3) 0.1112(3) 0.7927(2) 0.0308(7) Uani 1 1 d .
H66A H -0.0171 0.1520 0.8462 0.037 Uiso 1 1 calc R
C67 C -0.0299(2) -0.0031(2) 0.7720(2) 0.0215(6) Uani 1 1 d .
C68 C -0.0759(2) -0.0557(2) 0.8357(2) 0.0239(6) Uani 1 1 d .
C69 C -0.1531(3) -0.0350(3) 0.8764(2) 0.0312(7) Uani 1 1 d .
H69A H -0.1797 0.0097 0.8600 0.037 Uiso 1 1 calc R
C70 C -0.1915(3) -0.0785(3) 0.9401(2) 0.0342(8) Uani 1 1 d .
H70A H -0.2437 -0.0634 0.9672 0.041 Uiso 1 1 calc R
C71 C -0.1538(3) -0.1437(3) 0.9643(2) 0.0333(8) Uani 1 1 d .
H71A H -0.1804 -0.1739 1.0078 0.040 Uiso 1 1 calc R
C72 C -0.0772(3) -0.1652(3) 0.9253(2) 0.0276(7) Uani 1 1 d .
H72A H -0.0515 -0.2105 0.9417 0.033 Uiso 1 1 calc R
C73 C -0.0382(2) -0.1206(2) 0.86227(19) 0.0229(6) Uani 1 1 d .
H73A H 0.0154 -0.1345 0.8366 0.027 Uiso 1 1 calc R
C81 C -0.0268(2) -0.3906(2) 0.74187(19) 0.0187(6) Uani 1 1 d .
C82 C 0.0297(2) -0.3576(2) 0.84173(18) 0.0181(6) Uani 1 1 d .
C83 C 0.1384(2) -0.2647(3) 0.8814(2) 0.0232(6) Uani 1 1 d .
H83A H 0.1757 -0.2305 0.8434 0.028 Uiso 1 1 calc R
C84 C 0.1942(3) -0.2206(3) 0.9760(2) 0.0270(7) Uani 1 1 d .
H84A H 0.2685 -0.1562 1.0025 0.032 Uiso 1 1 calc R
C85 C 0.1404(3) -0.2713(3) 1.0307(2) 0.0278(7) Uani 1 1 d .
H85A H 0.1780 -0.2419 1.0953 0.033 Uiso 1 1 calc R
C86 C 0.0320(3) -0.3649(3) 0.9920(2) 0.0255(7) Uani 1 1 d .
H86A H -0.0041 -0.3989 1.0307 0.031 Uiso 1 1 calc R
C87 C -0.0258(2) -0.4106(2) 0.89668(19) 0.0197(6) Uani 1 1 d .
C88 C -0.1399(2) -0.5138(3) 0.85874(19) 0.0236(6) Uani 1 1 d .
C89 C -0.1672(3) -0.6144(3) 0.7807(2) 0.0296(7) Uani 1 1 d .
H89A H -0.1126 -0.6155 0.7498 0.036 Uiso 1 1 calc R
C90 C -0.2720(3) -0.7121(3) 0.7478(2) 0.0375(8) Uani 1 1 d .
H90A H -0.2890 -0.7798 0.6947 0.045 Uiso 1 1 calc R
C91 C -0.3519(3) -0.7115(3) 0.7919(2) 0.0442(9) Uani 1 1 d .
H91A H -0.4241 -0.7788 0.7693 0.053 Uiso 1 1 calc R
C92 C -0.3270(3) -0.6130(3) 0.8689(2) 0.0456(9) Uani 1 1 d .
H92A H -0.3821 -0.6126 0.8994 0.055 Uiso 1 1 calc R
C93 C -0.2218(3) -0.5148(3) 0.9018(2) 0.0348(8) Uani 1 1 d .
H93A H -0.2055 -0.4471 0.9545 0.042 Uiso 1 1 calc R
C1S C -0.3989(3) -0.2336(3) 0.0489(2) 0.0348(8) Uani 1 1 d DU
C2S C -0.3103(3) -0.1454(3) 0.1287(2) 0.0400(8) Uani 1 1 d DU
H2SA H -0.2574 -0.1589 0.1575 0.048 Uiso 1 1 calc R
C3S C -0.3012(3) -0.0379(4) 0.1647(2) 0.0511(10) Uani 1 1 d DU
H3SA H -0.2411 0.0238 0.2185 0.061 Uiso 1 1 calc R
C4S C -0.3793(3) -0.0195(4) 0.1228(3) 0.0554(11) Uani 1 1 d DU
H4SA H -0.3721 0.0550 0.1477 0.067 Uiso 1 1 calc R
C5S C -0.4675(3) -0.1086(3) 0.0451(3) 0.0479(9) Uani 1 1 d DU
H5SA H -0.5215 -0.0956 0.0173 0.057 Uiso 1 1 calc R
C6S C -0.4776(3) -0.2162(3) 0.0077(2) 0.0388(8) Uani 1 1 d DU
H6SA H -0.5383 -0.2778 -0.0458 0.047 Uiso 1 1 calc R
Cl1S Cl -0.40940(9) -0.36778(8) -0.00117(8) 0.0584(3) Uani 1 1 d U
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
O9 Fe1 O8 118.26(8) . .
O9 Fe1 O2 103.05(8) . .
O8 Fe1 O2 86.66(7) . .
O9 Fe1 O6 90.51(8) . .
O8 Fe1 O6 87.44(8) . .
O2 Fe1 O6 166.42(7) . .
O9 Fe1 O4 83.10(8) . .
O8 Fe1 O4 158.56(7) . .
O2 Fe1 O4 86.45(7) . .
O6 Fe1 O4 94.70(7) . .
O9 Fe1 Fe2 158.67(6) . .
O8 Fe1 Fe2 79.10(6) . .
O2 Fe1 Fe2 89.57(5) . .
O6 Fe1 Fe2 77.30(6) . .
O4 Fe1 Fe2 80.57(5) . .
O3 Fe2 O7 162.69(8) . .
O3 Fe2 O5 91.27(8) . .
O7 Fe2 O5 88.62(8) . .
O3 Fe2 O1 93.79(7) . 2_546
O7 Fe2 O1 100.14(7) . 2_546
O5 Fe2 O1 126.72(8) . 2_546
O3 Fe2 O1 88.71(7) . .
O7 Fe2 O1 85.04(7) . .
O5 Fe2 O1 158.16(7) . .
O1 Fe2 O1 75.04(7) 2_546 .
O3 Fe2 Fe1 80.05(5) . .
O7 Fe2 Fe1 82.70(6) . .
O5 Fe2 Fe1 84.86(6) . .
O1 Fe2 Fe1 148.16(5) 2_546 .
O1 Fe2 Fe1 73.62(4) . .
C1 N1 H1N 106(2) . .
C1 N1 H2N 122(2) . .
H1N N1 H2N 131(3) . .
C21 O1 Fe2 124.57(17) . 2_546
C21 O1 Fe2 129.72(16) . .
Fe2 O1 Fe2 104.96(7) 2_546 .
C21 O2 Fe1 121.40(17) . .
C41 O3 Fe2 127.86(17) . .
C41 O4 Fe1 122.15(17) . .
C61 O5 Fe2 120.75(19) . .
C61 O6 Fe1 129.38(18) . .
C81 O7 Fe2 124.10(17) . .
C81 O8 Fe1 127.06(18) . .
C1 O9 Fe1 131.85(19) . .
O9 C1 N1 121.1(3) . .
O9 C1 C2 119.6(3) . .
N1 C1 C2 119.3(3) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O2 C21 O1 123.5(2) . .
O2 C21 C22 118.2(2) . .
O1 C21 C22 118.2(2) . .
C23 C22 C27 120.2(3) . .
C23 C22 C21 117.5(2) . .
C27 C22 C21 122.1(2) . .
C22 C23 C24 120.9(3) . .
C22 C23 H23A 119.5 . .
C24 C23 H23A 119.5 . .
C25 C24 C23 119.1(3) . .
C25 C24 H24A 120.5 . .
C23 C24 H24A 120.5 . .
C26 C25 C24 120.4(3) . .
C26 C25 H25A 119.8 . .
C24 C25 H25A 119.8 . .
C25 C26 C27 121.8(3) . .
C25 C26 H26A 119.1 . .
C27 C26 H26A 119.1 . .
C26 C27 C22 117.5(3) . .
C26 C27 C28 118.7(3) . .
C22 C27 C28 123.8(3) . .
C29 C28 C33 117.7(3) . .
C29 C28 C27 119.8(3) . .
C33 C28 C27 122.4(3) . .
C30 C29 C28 121.1(3) . .
C30 C29 H29A 119.4 . .
C28 C29 H29A 119.4 . .
C31 C30 C29 120.7(3) . .
C31 C30 H30A 119.7 . .
C29 C30 H30A 119.7 . .
C30 C31 C32 119.5(3) . .
C30 C31 H31A 120.3 . .
C32 C31 H31A 120.3 . .
C33 C32 C31 120.0(3) . .
C33 C32 H32A 120.0 . .
C31 C32 H32A 120.0 . .
C32 C33 C28 121.1(3) . .
C32 C33 H33A 119.4 . .
C28 C33 H33A 119.4 . .
O4 C41 O3 125.2(2) . .
O4 C41 C42 119.5(2) . .
O3 C41 C42 115.2(2) . .
C43 C42 C47 120.6(2) . .
C43 C42 C41 115.4(2) . .
C47 C42 C41 124.0(2) . .
C44 C43 C42 121.0(3) . .
C44 C43 H43A 119.5 . .
C42 C43 H43A 119.5 . .
C45 C44 C43 118.9(3) . .
C45 C44 H44A 120.6 . .
C43 C44 H44A 120.6 . .
C46 C45 C44 120.6(3) . .
C46 C45 H45A 119.7 . .
C44 C45 H45A 119.7 . .
C45 C46 C47 122.2(3) . .
C45 C46 H46A 118.9 . .
C47 C46 H46A 118.9 . .
C46 C47 C42 116.8(3) . .
C46 C47 C48 119.5(2) . .
C42 C47 C48 123.7(2) . .
C53 C48 C49 118.0(3) . .
C53 C48 C47 122.2(2) . .
C49 C48 C47 119.8(3) . .
C50 C49 C48 120.6(3) . .
C50 C49 H49A 119.7 . .
C48 C49 H49A 119.7 . .
C51 C50 C49 120.5(3) . .
C51 C50 H50A 119.7 . .
C49 C50 H50A 119.7 . .
C50 C51 C52 119.9(3) . .
C50 C51 H51A 120.1 . .
C52 C51 H51A 120.1 . .
C51 C52 C53 120.0(3) . .
C51 C52 H52A 120.0 . .
C53 C52 H52A 120.0 . .
C48 C53 C52 121.0(3) . .
C48 C53 H53A 119.5 . .
C52 C53 H53A 119.5 . .
O6 C61 O5 125.9(3) . .
O6 C61 C62 117.8(2) . .
O5 C61 C62 116.3(3) . .
C63 C62 C67 120.7(3) . .
C63 C62 C61 116.1(3) . .
C67 C62 C61 123.1(3) . .
C64 C63 C62 120.6(3) . .
C64 C63 H63A 119.7 . .
C62 C63 H63A 119.7 . .
C65 C64 C63 119.7(3) . .
C65 C64 H64A 120.1 . .
C63 C64 H64A 120.1 . .
C66 C65 C64 119.5(3) . .
C66 C65 H65A 120.3 . .
C64 C65 H65A 120.3 . .
C65 C66 C67 122.4(3) . .
C65 C66 H66A 118.8 . .
C67 C66 H66A 118.8 . .
C66 C67 C62 117.1(3) . .
C66 C67 C68 119.5(3) . .
C62 C67 C68 123.3(3) . .
C73 C68 C69 117.7(3) . .
C73 C68 C67 121.2(3) . .
C69 C68 C67 120.9(3) . .
C70 C69 C68 121.1(3) . .
C70 C69 H69A 119.4 . .
C68 C69 H69A 119.4 . .
C71 C70 C69 120.0(3) . .
C71 C70 H70A 120.0 . .
C69 C70 H70A 120.0 . .
C70 C71 C72 120.1(3) . .
C70 C71 H71A 120.0 . .
C72 C71 H71A 120.0 . .
C71 C72 C73 119.8(3) . .
C71 C72 H72A 120.1 . .
C73 C72 H72A 120.1 . .
C72 C73 C68 121.3(3) . .
C72 C73 H73A 119.3 . .
C68 C73 H73A 119.3 . .
O8 C81 O7 124.7(2) . .
O8 C81 C82 119.1(2) . .
O7 C81 C82 116.2(2) . .
C83 C82 C87 120.0(2) . .
C83 C82 C81 116.9(2) . .
C87 C82 C81 122.9(2) . .
C82 C83 C84 121.2(3) . .
C82 C83 H83A 119.4 . .
C84 C83 H83A 119.4 . .
C85 C84 C83 119.3(3) . .
C85 C84 H84A 120.4 . .
C83 C84 H84A 120.4 . .
C84 C85 C86 120.3(3) . .
C84 C85 H85A 119.8 . .
C86 C85 H85A 119.8 . .
C85 C86 C87 121.2(3) . .
C85 C86 H86A 119.4 . .
C87 C86 H86A 119.4 . .
C82 C87 C86 117.9(3) . .
C82 C87 C88 123.5(2) . .
C86 C87 C88 118.6(3) . .
C93 C88 C89 118.0(3) . .
C93 C88 C87 120.8(3) . .
C89 C88 C87 121.2(3) . .
C90 C89 C88 121.2(3) . .
C90 C89 H89A 119.4 . .
C88 C89 H89A 119.4 . .
C91 C90 C89 119.9(3) . .
C91 C90 H90A 120.0 . .
C89 C90 H90A 120.0 . .
C90 C91 C92 120.0(3) . .
C90 C91 H91A 120.0 . .
C92 C91 H91A 120.0 . .
C91 C92 C93 120.1(3) . .
C91 C92 H92A 120.0 . .
C93 C92 H92A 120.0 . .
C92 C93 C88 120.9(3) . .
C92 C93 H93A 119.6 . .
C88 C93 H93A 119.6 . .
C6S C1S C2S 121.5(3) . .
C6S C1S Cl1S 118.9(3) . .
C2S C1S Cl1S 119.6(3) . .
C3S C2S C1S 118.4(3) . .
C3S C2S H2SA 120.8 . .
C1S C2S H2SA 120.8 . .
C2S C3S C4S 120.4(3) . .
C2S C3S H3SA 119.8 . .
C4S C3S H3SA 119.8 . .
C5S C4S C3S 120.3(4) . .
C5S C4S H4SA 119.8 . .
C3S C4S H4SA 119.8 . .
C6S C5S C4S 120.2(4) . .
C6S C5S H5SA 119.9 . .
C4S C5S H5SA 119.9 . .
C1S C6S C5S 119.2(3) . .
C1S C6S H6SA 120.4 . .
C5S C6S H6SA 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O9 2.040(2) .
Fe1 O8 2.0694(19) .
Fe1 O2 2.0772(18) .
Fe1 O6 2.0799(19) .
Fe1 O4 2.0948(18) .
Fe1 Fe2 2.8656(7) .
Fe2 O3 1.9964(18) .
Fe2 O7 2.0088(18) .
Fe2 O5 2.047(2) .
Fe2 O1 2.0775(18) 2_546
Fe2 O1 2.2783(19) .
N1 C1 1.312(4) .
N1 H1N 0.905(18) .
N1 H2N 0.906(18) .
O1 C21 1.290(3) .
O1 Fe2 2.0775(18) 2_546
O2 C21 1.243(3) .
O3 C41 1.264(3) .
O4 C41 1.248(3) .
O5 C61 1.264(3) .
O6 C61 1.258(3) .
O7 C81 1.272(3) .
O8 C81 1.254(3) .
O9 C1 1.248(3) .
C1 C2 1.494(4) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C21 C22 1.501(4) .
C22 C23 1.386(4) .
C22 C27 1.405(4) .
C23 C24 1.390(4) .
C23 H23A 0.9500 .
C24 C25 1.378(5) .
C24 H24A 0.9500 .
C25 C26 1.374(4) .
C25 H25A 0.9500 .
C26 C27 1.398(4) .
C26 H26A 0.9500 .
C27 C28 1.481(4) .
C28 C29 1.391(4) .
C28 C33 1.403(4) .
C29 C30 1.386(5) .
C29 H29A 0.9500 .
C30 C31 1.376(5) .
C30 H30A 0.9500 .
C31 C32 1.389(5) .
C31 H31A 0.9500 .
C32 C33 1.388(4) .
C32 H32A 0.9500 .
C33 H33A 0.9500 .
C41 C42 1.506(4) .
C42 C43 1.393(4) .
C42 C47 1.412(4) .
C43 C44 1.390(4) .
C43 H43A 0.9500 .
C44 C45 1.384(4) .
C44 H44A 0.9500 .
C45 C46 1.376(4) .
C45 H45A 0.9500 .
C46 C47 1.404(4) .
C46 H46A 0.9500 .
C47 C48 1.489(4) .
C48 C53 1.386(4) .
C48 C49 1.402(4) .
C49 C50 1.386(5) .
C49 H49A 0.9500 .
C50 C51 1.366(5) .
C50 H50A 0.9500 .
C51 C52 1.383(5) .
C51 H51A 0.9500 .
C52 C53 1.389(4) .
C52 H52A 0.9500 .
C53 H53A 0.9500 .
C61 C62 1.514(4) .
C62 C63 1.389(4) .
C62 C67 1.399(4) .
C63 C64 1.382(4) .
C63 H63A 0.9500 .
C64 C65 1.382(5) .
C64 H64A 0.9500 .
C65 C66 1.378(5) .
C65 H65A 0.9500 .
C66 C67 1.398(4) .
C66 H66A 0.9500 .
C67 C68 1.480(4) .
C68 C73 1.393(4) .
C68 C69 1.399(4) .
C69 C70 1.384(5) .
C69 H69A 0.9500 .
C70 C71 1.379(5) .
C70 H70A 0.9500 .
C71 C72 1.384(4) .
C71 H71A 0.9500 .
C72 C73 1.385(4) .
C72 H72A 0.9500 .
C73 H73A 0.9500 .
C81 C82 1.502(4) .
C82 C83 1.385(4) .
C82 C87 1.406(4) .
C83 C84 1.391(4) .
C83 H83A 0.9500 .
C84 C85 1.379(4) .
C84 H84A 0.9500 .
C85 C86 1.385(4) .
C85 H85A 0.9500 .
C86 C87 1.407(4) .
C86 H86A 0.9500 .
C87 C88 1.481(4) .
C88 C93 1.386(4) .
C88 C89 1.397(4) .
C89 C90 1.378(4) .
C89 H89A 0.9500 .
C90 C91 1.377(5) .
C90 H90A 0.9500 .
C91 C92 1.381(5) .
C91 H91A 0.9500 .
C92 C93 1.385(5) .
C92 H92A 0.9500 .
C93 H93A 0.9500 .
C1S C6S 1.374(4) .
C1S C2S 1.394(4) .
C1S Cl1S 1.730(4) .
C2S C3S 1.378(5) .
C2S H2SA 0.9500 .
C3S C4S 1.382(5) .
C3S H3SA 0.9500 .
C4S C5S 1.378(5) .
C4S H4SA 0.9500 .
C5S C6S 1.376(5) .
C5S H5SA 0.9500 .
C6S H6SA 0.9500 .
