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#$Date: 2025-08-21 01:01:10 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301838 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/41/4324103.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_4324103
loop_
_publ_author_name
'Julia B. H. Strautmann'
'Carl-Georg Freiherr von Richthofen'
'Gabriele Heinze-Brückner'
'Serena DeBeer'
'Eberhard Bothe'
'Eckhard Bill'
'Thomas Weyhermüller'
'Anja Stammler'
'Hartmut Bögge'
'Thorsten Glaser'
_publ_contact_author_address
;     Fakultät f. Chemie
      Universität Bielefeld
      33501 Bielefeld
      Germany
;
_publ_contact_author_email       thorsten.glaser@uni-bielefeld.de
_publ_contact_author_fax         '49 521 106 6003'
_publ_contact_author_name        'Prof. Dr. T. Glaser'
_publ_contact_author_phone       '49 521 106 6105'
_publ_section_title
;
 Molecular and Electronic Structures of Dinuclear Iron Complexes
 Incorporating Strongly Electron-Donating Ligands: Implications for the
 Generation of the One- and Two-Electron Oxidized Forms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              155
_journal_page_last               171
_journal_paper_doi               10.1021/ic101535y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C36 H36 Cl8 Fe2 N4 O5'
_chemical_formula_sum            'C36 H36 Cl8 Fe2 N4 O5'
_chemical_formula_weight         999.99
_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                96.6780(10)
_cell_angle_beta                 100.6810(10)
_cell_angle_gamma                114.8200(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3129(4)
_cell_length_b                   12.8023(4)
_cell_length_c                   15.0608(5)
_cell_measurement_reflns_used    7057
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      26.98
_cell_measurement_theta_min      2.33
_cell_volume                     2066.72(12)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_molecular_graphics    'DIAMOND 2.1 (Crystal Impact, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker AXS SMART 1K'
_diffrn_measurement_method       omega-scan
_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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21288
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  0.8839
_exptl_absorpt_correction_T_min  0.5702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS, 2003)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         8865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0316
_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)+(0.0403P)²+1.5905P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                7827
_reflns_number_total             8865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101535y_si_002_4.cif
_cod_data_source_block           gl1605
_cod_original_cell_volume        2066.71(12)
_cod_database_code               4324103
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 0.18905(2) 0.56892(2) 0.666058(17) 0.02646(7) Uani 1 1 d . . .
Fe2 Fe 0.40783(3) 0.53324(3) 0.829741(18) 0.03214(8) Uani 1 1 d . . .
O1 O 0.12840(13) 0.44987(12) 0.55502(10) 0.0357(3) Uani 1 1 d . . .
O2 O 0.26804(14) 0.68190(12) 0.59804(10) 0.0386(3) Uani 1 1 d . . .
O3 O 0.35986(14) 0.52387(13) 0.94440(10) 0.0397(3) Uani 1 1 d . . .
O4 O 0.54237(14) 0.68412(15) 0.88787(10) 0.0449(4) Uani 1 1 d . . .
O5 O 0.28482(13) 0.53366(14) 0.74751(10) 0.0395(3) Uani 1 1 d . . .
N1 N 0.00306(15) 0.48135(15) 0.68994(11) 0.0333(3) Uani 1 1 d . . .
N2 N 0.19379(17) 0.71848(16) 0.76490(12) 0.0372(4) Uani 1 1 d . . .
N3 N 0.36297(18) 0.34492(18) 0.81256(12) 0.0394(4) Uani 1 1 d . . .
N4 N 0.51935(18) 0.51847(19) 0.72866(13) 0.0439(4) Uani 1 1 d . . .
Cl1 Cl 0.20965(5) 0.29124(5) 0.46590(4) 0.04655(13) Uani 1 1 d . . .
Cl2 Cl -0.23943(6) -0.04542(5) 0.46725(5) 0.05375(15) Uani 1 1 d . . .
Cl3 Cl 0.46838(6) 0.75450(6) 0.50436(4) 0.05634(17) Uani 1 1 d . . .
Cl4 Cl 0.64470(6) 1.17292(5) 0.74265(5) 0.06147(18) Uani 1 1 d . . .
Cl5 Cl 0.19778(7) 0.58930(5) 1.03669(4) 0.05241(15) Uani 1 1 d . . .
Cl6 Cl -0.02992(6) 0.12699(6) 1.03637(5) 0.05894(17) Uani 1 1 d . . .
Cl7 Cl 0.60712(7) 0.93407(6) 0.96346(5) 0.06547(18) Uani 1 1 d . . .
Cl8 Cl 0.8961(10) 1.0407(6) 0.7369(5) 0.087(2) Uani 0.51(5) 1 d P A 1
Cl8B Cl 0.927(2) 1.009(3) 0.7385(7) 0.130(7) Uani 0.49(5) 1 d P A 2
C1 C 0.06899(19) 0.24888(18) 0.49533(14) 0.0341(4) Uani 1 1 d . . .
C2 C -0.0166(2) 0.13131(19) 0.47302(15) 0.0377(4) Uani 1 1 d . . .
H2 H 0.002(2) 0.074(2) 0.4414(17) 0.043(6) Uiso 1 1 d . . .
C3 C -0.1270(2) 0.10128(18) 0.49720(15) 0.0384(4) Uani 1 1 d . . .
C4 C -0.1517(2) 0.18551(19) 0.54298(15) 0.0373(4) Uani 1 1 d . . .
H4 H -0.229(2) 0.164(2) 0.5582(18) 0.046(7) Uiso 1 1 d . . .
C5 C -0.06585(18) 0.30381(18) 0.56390(14) 0.0332(4) Uani 1 1 d . . .
C6 C 0.04765(18) 0.33797(17) 0.53998(13) 0.0313(4) Uani 1 1 d . . .
C7 C -0.09441(19) 0.39866(19) 0.60527(15) 0.0350(4) Uani 1 1 d . . .
H7A H -0.101(2) 0.449(2) 0.5659(18) 0.044(7) Uiso 1 1 d . . .
H7B H -0.174(2) 0.366(2) 0.6228(17) 0.041(6) Uiso 1 1 d . . .
C8 C -0.0275(2) 0.5801(2) 0.71497(19) 0.0469(5) Uani 1 1 d . . .
H8A H -0.105(3) 0.543(3) 0.735(2) 0.065(9) Uiso 1 1 d . . .
H8B H -0.039(3) 0.617(3) 0.652(2) 0.065(8) Uiso 1 1 d . . .
C9 C 0.0766(2) 0.6752(2) 0.79248(17) 0.0441(5) Uani 1 1 d . . .
H9B H 0.058(2) 0.741(2) 0.8082(19) 0.050(7) Uiso 1 1 d . . .
H9A H 0.087(3) 0.642(2) 0.845(2) 0.053(7) Uiso 1 1 d . . .
C10 C 0.0049(2) 0.4162(3) 0.76446(17) 0.0472(5) Uani 1 1 d . . .
H10A H 0.077(3) 0.467(3) 0.821(2) 0.063(8) Uiso 1 1 d . . .
H10B H 0.015(2) 0.350(2) 0.7423(16) 0.031(6) Uiso 1 1 d . . .
H10C H -0.076(3) 0.392(2) 0.783(2) 0.058(8) Uiso 1 1 d . . .
C11 C 0.2982(2) 0.7585(2) 0.85203(17) 0.0485(5) Uani 1 1 d . . .
H11A H 0.381(3) 0.788(3) 0.831(2) 0.064(8) Uiso 1 1 d . . .
H11B H 0.282(3) 0.685(3) 0.884(2) 0.065(9) Uiso 1 1 d . . .
H11C H 0.302(3) 0.830(3) 0.897(2) 0.070(9) Uiso 1 1 d . . .
C12 C 0.2141(2) 0.8213(2) 0.72196(18) 0.0445(5) Uani 1 1 d . . .
H12B H 0.211(2) 0.887(2) 0.7671(18) 0.049(7) Uiso 1 1 d . . .
H12A H 0.1208(15) 0.7782(14) 0.6742(11) 0.007(4) Uiso 1 1 d . . .
C13 C 0.4546(2) 0.84286(19) 0.59418(15) 0.0389(4) Uani 1 1 d . . .
C14 C 0.5439(2) 0.9584(2) 0.62743(17) 0.0461(5) Uani 1 1 d . . .
H15 H 0.612(3) 0.987(3) 0.604(2) 0.066(9) Uiso 1 1 d . . .
C15 C 0.5299(2) 1.02762(19) 0.69731(17) 0.0449(5) Uani 1 1 d . . .
C16 C 0.4263(2) 0.9846(2) 0.73053(19) 0.0493(6) Uani 1 1 d . . .
H16 H 0.415(3) 1.032(3) 0.781(2) 0.058(8) Uiso 1 1 d . . .
C17 C 0.3348(2) 0.8693(2) 0.69471(17) 0.0432(5) Uani 1 1 d . . .
C18 C 0.35091(19) 0.79341(18) 0.62910(14) 0.0365(4) Uani 1 1 d . . .
C19 C 0.1841(2) 0.44819(19) 1.00535(13) 0.0360(4) Uani 1 1 d . . .
C20 C 0.0908(2) 0.3546(2) 1.02619(14) 0.0390(5) Uani 1 1 d . . .
H20 H 0.033(3) 0.367(2) 1.0543(19) 0.056(8) Uiso 1 1 d . . .
C21 C 0.0828(2) 0.2434(2) 1.00512(15) 0.0408(5) Uani 1 1 d . . .
C22 C 0.1655(2) 0.2245(2) 0.96266(15) 0.0419(5) Uani 1 1 d . . .
H22 H 0.157(2) 0.145(3) 0.9502(19) 0.054(7) Uiso 1 1 d . . .
C23 C 0.2580(2) 0.3181(2) 0.94115(14) 0.0359(4) Uani 1 1 d . . .
C24 C 0.26998(19) 0.43367(19) 0.96196(13) 0.0335(4) Uani 1 1 d . . .
C25 C 0.3549(2) 0.3032(2) 0.90100(15) 0.0407(5) Uani 1 1 d . . .
H25A H 0.441(2) 0.350(2) 0.9438(17) 0.040(6) Uiso 1 1 d . . .
H25B H 0.338(2) 0.220(2) 0.8902(18) 0.049(7) Uiso 1 1 d . . .
C26 C 0.4677(3) 0.3339(3) 0.7839(2) 0.0578(7) Uani 1 1 d . . .
H26A H 0.545(3) 0.374(3) 0.845(3) 0.083(10) Uiso 1 1 d . . .
H26B H 0.446(3) 0.253(3) 0.766(2) 0.058(8) Uiso 1 1 d . . .
C27 C 0.4946(3) 0.3937(3) 0.70394(19) 0.0558(7) Uani 1 1 d . . .
H27A H 0.567(3) 0.389(3) 0.688(2) 0.065(9) Uiso 1 1 d . . .
H27B H 0.423(3) 0.354(3) 0.650(2) 0.067(9) Uiso 1 1 d . . .
C28 C 0.2437(3) 0.2709(3) 0.74145(17) 0.0528(6) Uani 1 1 d . . .
H28A H 0.243(3) 0.304(3) 0.684(2) 0.067(9) Uiso 1 1 d . . .
H28B H 0.173(3) 0.276(2) 0.7638(19) 0.055(8) Uiso 1 1 d . . .
H28C H 0.229(3) 0.185(3) 0.728(2) 0.075(10) Uiso 1 1 d . . .
C29 C 0.4833(2) 0.5553(3) 0.64164(16) 0.0500(6) Uani 1 1 d . . .
H29A H 0.392(3) 0.502(2) 0.6115(19) 0.054(7) Uiso 1 1 d . . .
H29B H 0.504(3) 0.640(3) 0.660(2) 0.074(10) Uiso 1 1 d . . .
H29C H 0.538(3) 0.549(2) 0.6003(19) 0.055(8) Uiso 1 1 d . . .
C30 C 0.6536(2) 0.5966(3) 0.77343(18) 0.0605(8) Uani 1 1 d . A .
H30A H 0.6639(18) 0.5548(18) 0.8276(15) 0.023(5) Uiso 1 1 d . . .
H30B H 0.699(3) 0.578(3) 0.735(2) 0.068(9) Uiso 1 1 d . . .
C31 C 0.6638(2) 0.8832(3) 0.88014(17) 0.0539(6) Uani 1 1 d . . .
C32 C 0.7491(3) 0.9655(3) 0.8437(2) 0.0725(9) Uani 1 1 d . A .
H32 H 0.778(4) 1.053(4) 0.864(3) 0.102(13) Uiso 1 1 d . . .
C33 C 0.8010(3) 0.9260(4) 0.7831(2) 0.0878(13) Uani 1 1 d . . .
C34 C 0.7729(3) 0.8078(4) 0.7598(2) 0.0831(12) Uani 1 1 d . A .
H34 H 0.810(4) 0.781(4) 0.718(3) 0.107(14) Uiso 1 1 d . . .
C35 C 0.6854(2) 0.7245(3) 0.79492(17) 0.0575(7) Uani 1 1 d . . .
C36 C 0.6264(2) 0.7618(2) 0.85476(15) 0.0493(6) Uani 1 1 d . A .
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'
Fe Fe 0.3463 0.8444 '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'
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
_geom_angle_publ_flag
O5 Fe1 O2 117.41(7) . . ?
O5 Fe1 O1 106.55(7) . . ?
O2 Fe1 O1 88.16(6) . . ?
O5 Fe1 N1 104.98(7) . . ?
O2 Fe1 N1 136.81(7) . . ?
O1 Fe1 N1 87.47(6) . . ?
O5 Fe1 N2 96.31(7) . . ?
O2 Fe1 N2 87.27(6) . . ?
O1 Fe1 N2 156.15(7) . . ?
N1 Fe1 N2 80.00(6) . . ?
O5 Fe1 Fe2 6.94(5) . . ?
O2 Fe1 Fe2 111.17(5) . . ?
O1 Fe1 Fe2 110.27(5) . . ?
N1 Fe1 Fe2 110.61(5) . . ?
N2 Fe1 Fe2 93.19(5) . . ?
O5 Fe2 O4 115.54(7) . . ?
O5 Fe2 O3 106.83(7) . . ?
O4 Fe2 O3 89.16(7) . . ?
O5 Fe2 N3 103.82(7) . . ?
O4 Fe2 N3 139.65(7) . . ?
O3 Fe2 N3 87.68(6) . . ?
O5 Fe2 N4 96.52(7) . . ?
O4 Fe2 N4 87.34(7) . . ?
O3 Fe2 N4 155.50(7) . . ?
N3 Fe2 N4 79.49(7) . . ?
O5 Fe2 Fe1 6.94(5) . . ?
O4 Fe2 Fe1 108.91(5) . . ?
O3 Fe2 Fe1 109.63(5) . . ?
N3 Fe2 Fe1 110.00(5) . . ?
N4 Fe2 Fe1 94.42(5) . . ?
C6 O1 Fe1 128.22(12) . . ?
C18 O2 Fe1 128.87(13) . . ?
C24 O3 Fe2 126.96(13) . . ?
C36 O4 Fe2 131.35(15) . . ?
Fe1 O5 Fe2 166.12(10) . . ?
C10 N1 C8 112.28(19) . . ?
C10 N1 C7 108.92(18) . . ?
C8 N1 C7 107.44(16) . . ?
C10 N1 Fe1 110.70(13) . . ?
C8 N1 Fe1 104.07(13) . . ?
C7 N1 Fe1 113.38(12) . . ?
C9 N2 C12 111.55(18) . . ?
C9 N2 C11 107.51(18) . . ?
C12 N2 C11 107.77(19) . . ?
C9 N2 Fe1 108.30(13) . . ?
C12 N2 Fe1 110.90(14) . . ?
C11 N2 Fe1 110.76(14) . . ?
C26 N3 C28 111.1(2) . . ?
C26 N3 C25 107.68(17) . . ?
C28 N3 C25 108.9(2) . . ?
C26 N3 Fe2 105.98(17) . . ?
C28 N3 Fe2 110.64(14) . . ?
C25 N3 Fe2 112.49(13) . . ?
C27 N4 C30 111.1(2) . . ?
C27 N4 C29 108.3(2) . . ?
C30 N4 C29 108.7(2) . . ?
C27 N4 Fe2 108.45(15) . . ?
C30 N4 Fe2 108.85(14) . . ?
C29 N4 Fe2 111.58(14) . . ?
C2 C1 C6 122.87(19) . . ?
C2 C1 Cl1 119.70(16) . . ?
C6 C1 Cl1 117.43(15) . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 H2 122.2(15) . . ?
C1 C2 H2 119.8(15) . . ?
C2 C3 C4 121.47(19) . . ?
C2 C3 Cl2 119.50(17) . . ?
C4 C3 Cl2 119.01(17) . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 H4 120.7(16) . . ?
C5 C4 H4 119.1(16) . . ?
C4 C5 C6 120.05(19) . . ?
C4 C5 C7 121.59(19) . . ?
C6 C5 C7 118.19(18) . . ?
O1 C6 C1 121.05(18) . . ?
O1 C6 C5 121.41(18) . . ?
C1 C6 C5 117.46(18) . . ?
N1 C7 C5 113.37(16) . . ?
N1 C7 H7A 103.8(16) . . ?
C5 C7 H7A 114.4(16) . . ?
N1 C7 H7B 107.0(14) . . ?
C5 C7 H7B 112.1(14) . . ?
H7A C7 H7B 105(2) . . ?
N1 C8 C9 110.06(19) . . ?
N1 C8 H8A 104.6(18) . . ?
C9 C8 H8A 111.5(18) . . ?
N1 C8 H8B 107.6(16) . . ?
C9 C8 H8B 109.5(16) . . ?
H8A C8 H8B 113(2) . . ?
N2 C9 C8 110.34(18) . . ?
N2 C9 H9B 109.3(16) . . ?
C8 C9 H9B 110.6(16) . . ?
N2 C9 H9A 107.6(17) . . ?
C8 C9 H9A 108.6(17) . . ?
H9B C9 H9A 110(2) . . ?
N1 C10 H10A 111.0(17) . . ?
N1 C10 H10B 108.5(14) . . ?
H10A C10 H10B 108(2) . . ?
N1 C10 H10C 108.4(16) . . ?
H10A C10 H10C 109(2) . . ?
H10B C10 H10C 111(2) . . ?
N2 C11 H11A 106.5(16) . . ?
N2 C11 H11B 107.5(17) . . ?
H11A C11 H11B 113(2) . . ?
N2 C11 H11C 110.3(17) . . ?
H11A C11 H11C 108(2) . . ?
H11B C11 H11C 111(2) . . ?
N2 C12 C17 112.81(19) . . ?
N2 C12 H12B 109.5(15) . . ?
C17 C12 H12B 110.0(15) . . ?
N2 C12 H12A 93.8(9) . . ?
C17 C12 H12A 126.0(9) . . ?
H12B C12 H12A 103.1(17) . . ?
C14 C13 C18 122.4(2) . . ?
C14 C13 Cl3 119.63(17) . . ?
C18 C13 Cl3 117.95(16) . . ?
C15 C14 C13 118.7(2) . . ?
C15 C14 H15 121.5(19) . . ?
C13 C14 H15 119.8(19) . . ?
C16 C15 C14 120.9(2) . . ?
C16 C15 Cl4 119.79(19) . . ?
C14 C15 Cl4 119.28(18) . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 122.3(17) . . ?
C17 C16 H16 117.6(17) . . ?
C16 C17 C18 120.5(2) . . ?
C16 C17 C12 122.2(2) . . ?
C18 C17 C12 117.3(2) . . ?
O2 C18 C13 121.55(19) . . ?
O2 C18 C17 121.30(19) . . ?
C13 C18 C17 117.04(19) . . ?
C20 C19 C24 122.3(2) . . ?
C20 C19 Cl5 118.82(16) . . ?
C24 C19 Cl5 118.85(17) . . ?
C21 C20 C19 119.1(2) . . ?
C21 C20 H20 120.9(17) . . ?
C19 C20 H20 120.0(17) . . ?
C20 C21 C22 120.8(2) . . ?
C20 C21 Cl6 119.06(17) . . ?
C22 C21 Cl6 120.07(19) . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22 117.5(17) . . ?
C23 C22 H22 122.5(16) . . ?
C22 C23 C24 121.10(19) . . ?
C22 C23 C25 121.7(2) . . ?
C24 C23 C25 117.1(2) . . ?
O3 C24 C19 121.63(19) . . ?
O3 C24 C23 121.62(18) . . ?
C19 C24 C23 116.72(19) . . ?
N3 C25 C23 112.93(17) . . ?
N3 C25 H25A 105.2(14) . . ?
C23 C25 H25A 112.4(14) . . ?
N3 C25 H25B 109.3(16) . . ?
C23 C25 H25B 110.0(16) . . ?
H25A C25 H25B 107(2) . . ?
N3 C26 C27 110.2(2) . . ?
N3 C26 H26A 105.1(18) . . ?
C27 C26 H26A 112.7(19) . . ?
N3 C26 H26B 108.8(18) . . ?
C27 C26 H26B 109.9(18) . . ?
H26A C26 H26B 110(3) . . ?
N4 C27 C26 110.6(2) . . ?
N4 C27 H27A 109.9(18) . . ?
C26 C27 H27A 109.5(18) . . ?
N4 C27 H27B 107.9(19) . . ?
C26 C27 H27B 109.7(19) . . ?
H27A C27 H27B 109(3) . . ?
N3 C28 H28A 110.1(18) . . ?
N3 C28 H28B 109.9(16) . . ?
H28A C28 H28B 105(2) . . ?
N3 C28 H28C 109.8(19) . . ?
H28A C28 H28C 112(3) . . ?
H28B C28 H28C 110(2) . . ?
N4 C29 H29A 108.2(16) . . ?
N4 C29 H29B 106.2(19) . . ?
H29A C29 H29B 114(2) . . ?
N4 C29 H29C 108.0(16) . . ?
H29A C29 H29C 112(2) . . ?
H29B C29 H29C 108(2) . . ?
N4 C30 C35 113.5(2) . . ?
N4 C30 H30A 98.3(12) . . ?
C35 C30 H30A 119.3(11) . . ?
N4 C30 H30B 107.2(19) . . ?
C35 C30 H30B 114(2) . . ?
H30A C30 H30B 102(2) . . ?
C32 C31 C36 122.4(3) . . ?
C32 C31 Cl7 118.3(3) . . ?
C36 C31 Cl7 119.22(19) . . ?
C33 C32 C31 118.3(4) . . ?
C33 C32 H32 120(2) . . ?
C31 C32 H32 122(2) . . ?
C32 C33 C34 121.7(3) . . ?
C32 C33 Cl8 111.6(6) . . ?
C34 C33 Cl8 126.6(5) . . ?
C32 C33 Cl8B 128.9(12) . . ?
C34 C33 Cl8B 108.5(13) . . ?
Cl8 C33 Cl8B 21.6(11) . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 122(3) . . ?
C35 C34 H34 118(3) . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 C30 122.3(3) . . ?
C36 C35 C30 118.2(2) . . ?
O4 C36 C31 121.8(2) . . ?
O4 C36 C35 120.4(3) . . ?
C31 C36 C35 117.8(2) . . ?
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 O5 1.7716(13) . ?
Fe1 O2 1.9027(14) . ?
Fe1 O1 1.9147(14) . ?
Fe1 N1 2.2078(17) . ?
Fe1 N2 2.2576(18) . ?
Fe1 Fe2 3.5179(4) . ?
Fe2 O5 1.7722(14) . ?
Fe2 O4 1.9038(17) . ?
Fe2 O3 1.9266(14) . ?
Fe2 N3 2.2065(19) . ?
Fe2 N4 2.2725(18) . ?
O1 C6 1.318(2) . ?
O2 C18 1.320(2) . ?
O3 C24 1.317(3) . ?
O4 C36 1.324(3) . ?
N1 C10 1.476(3) . ?
N1 C8 1.491(3) . ?
N1 C7 1.496(3) . ?
N2 C9 1.472(3) . ?
N2 C12 1.482(3) . ?
N2 C11 1.517(3) . ?
N3 C26 1.487(3) . ?
N3 C28 1.488(3) . ?
N3 C25 1.497(3) . ?
N4 C27 1.481(4) . ?
N4 C30 1.493(3) . ?
N4 C29 1.497(3) . ?
Cl1 C1 1.744(2) . ?
Cl2 C3 1.743(2) . ?
Cl3 C13 1.740(2) . ?
Cl4 C15 1.750(2) . ?
Cl5 C19 1.741(2) . ?
Cl6 C21 1.743(2) . ?
Cl7 C31 1.732(3) . ?
Cl8 C33 1.763(7) . ?
Cl8B C33 1.771(7) . ?
C1 C2 1.382(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.380(3) . ?
C2 H2 0.96(3) . ?
C3 C4 1.383(3) . ?
C4 C5 1.390(3) . ?
C4 H4 0.95(3) . ?
C5 C6 1.409(3) . ?
C5 C7 1.500(3) . ?
C7 H7A 0.94(3) . ?
C7 H7B 0.99(3) . ?
C8 C9 1.514(3) . ?
C8 H8A 0.99(3) . ?
C8 H8B 1.11(3) . ?
C9 H9B 0.97(3) . ?
C9 H9A 0.96(3) . ?
C10 H10A 1.02(3) . ?
C10 H10B 0.94(2) . ?
C10 H10C 1.01(3) . ?
C11 H11A 1.05(3) . ?
C11 H11B 1.06(3) . ?
C11 H11C 1.05(3) . ?
C12 C17 1.508(3) . ?
C12 H12B 1.04(3) . ?
C12 H12A 1.101(17) . ?
C13 C14 1.381(3) . ?
C13 C18 1.398(3) . ?
C14 C15 1.379(3) . ?
C14 H15 0.92(3) . ?
C15 C16 1.376(3) . ?
C16 C17 1.391(3) . ?
C16 H16 0.99(3) . ?
C17 C18 1.404(3) . ?
C19 C20 1.386(3) . ?
C19 C24 1.404(3) . ?
C20 C21 1.379(3) . ?
C20 H20 0.95(3) . ?
C21 C22 1.384(3) . ?
C22 C23 1.385(3) . ?
C22 H22 0.97(3) . ?
C23 C24 1.415(3) . ?
C23 C25 1.502(3) . ?
C25 H25A 1.01(3) . ?
C25 H25B 0.98(3) . ?
C26 C27 1.515(4) . ?
C26 H26A 1.09(4) . ?
C26 H26B 0.94(3) . ?
C27 H27A 0.99(3) . ?
C27 H27B 0.98(3) . ?
C28 H28A 1.01(3) . ?
C28 H28B 1.01(3) . ?
C28 H28C 1.02(3) . ?
C29 H29A 1.02(3) . ?
C29 H29B 0.99(3) . ?
C29 H29C 1.02(3) . ?
C30 C35 1.494(5) . ?
C30 H30A 1.04(2) . ?
C30 H30B 0.95(3) . ?
C31 C32 1.391(4) . ?
C31 C36 1.404(4) . ?
C32 C33 1.370(6) . ?
C32 H32 1.02(4) . ?
C33 C34 1.387(6) . ?
C34 C35 1.398(4) . ?
C34 H34 0.95(4) . ?
C35 C36 1.415(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337567
