#------------------------------------------------------------------------------
#$Date: 2023-11-05 02:10:38 +0200 (Sun, 05 Nov 2023) $
#$Revision: 287266 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714379.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_7714379
loop_
_publ_author_name
'Finke, Sebastian'
'Stammler, Anja'
'Oldengott, Jan'
'Walleck, Stephan'
'Glaser, Thorsten'
_publ_section_title
;
 Direct and Remote Control on Electronic Structures and Redox Potentials
 in μ-Oxo Diferric Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02734A
_journal_year                    2023
_chemical_formula_moiety         'C44 H66 Cl2 Fe2 N8 O5, 2(Cl O4)'
_chemical_formula_sum            'C44 H66 Cl4 Fe2 N8 O13'
_chemical_formula_weight         1168.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-09-22
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.06.10 svn.r3fa896fb for OlexSys, GUI svn.r6535)
;
_audit_update_record
;
2023-08-17 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                106.420(2)
_cell_angle_beta                 110.555(2)
_cell_angle_gamma                110.926(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7196(5)
_cell_length_b                   14.9845(5)
_cell_length_c                   15.0801(5)
_cell_measurement_reflns_used    9065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.285
_cell_measurement_theta_min      3.539
_cell_volume                     2572.90(18)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v2016.5-0 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II area detector'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX Duo'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'QuazarTM Montel multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            39569
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.763
_diffrn_reflns_theta_min         3.539
_diffrn_source                   'I\mS Incoatec microfocus source'
_diffrn_source_current           1.0
_diffrn_source_power             0.04968
_diffrn_source_type              'Bruker KAPPA APEX Duo'
_diffrn_source_voltage           49.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.019
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1068 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.7286.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       plate
_exptl_crystal_F_000             1220
_exptl_crystal_preparation
'Crystal selected from oil dispersion and mounted via cryoloop.'
_exptl_crystal_recrystallization_method
'A solution of the complex in ... was filtered. Single-crystals were obtained by slow vapour diffusion of .... into this solution.'
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.355
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         9173
_refine_ls_number_restraints     176
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0319P)²+2.1133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7387
_reflns_number_total             9173
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02734a2.cif
_cod_data_source_block           g2578
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        2572.90(16)
_cod_database_code               7714379
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.767
_shelx_estimated_absorpt_t_min   0.440
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O31-O32 \\sim O31-O33 \\sim O31-O34 \\sim O32-O33 \\sim O32-O34 \\sim O33-O34
 with sigma of 0.04
 Cl4-O41 \\sim Cl4-O42 \\sim Cl4-O43 \\sim Cl4-O44 \\sim Cl4A-O41A \\sim
Cl4A-O42A \\sim Cl4A-O43A ~
 Cl4A-O44A
 with sigma of 0.02
 O41-O42 \\sim O41-O43 \\sim O41-O44 \\sim O42-O43 \\sim O42-O44 \\sim O43-O44
\\sim O41A-O42A \\sim O41A-
 O43A \\sim O41A-O44A \\sim O42A-O43A \\sim O42A-O44A \\sim O43A-O44A
 with sigma of 0.04
 Cl3-O31 \\sim Cl3-O32 \\sim Cl3-O33 \\sim Cl3-O34 \\sim Cl3A-O31A \\sim
Cl3A-O32A \\sim Cl3A-O33A ~
 Cl3A-O34
 with sigma of 0.02
 O31A-O32A \\sim O31A-O33A \\sim O31A-O34 \\sim O32A-O33A \\sim O32A-O34 \\sim
O33A-O34
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O31 \\sim O31A \\sim O44A \\sim O44 \\sim O42 \\sim O42A: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(Cl4A)=Sof(O41A)=Sof(O42A)=Sof(O43A)=Sof(O44A)=1-FVAR(1)
 Sof(Cl4)=Sof(O41)=Sof(O42)=Sof(O43)=Sof(O44)=FVAR(1)
 Sof(Cl3A)=Sof(O31A)=Sof(O32A)=Sof(O33A)=1-FVAR(2)
 Sof(Cl3)=Sof(O31)=Sof(O32)=Sof(O33)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C25(H25A,H25B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C45(H45A,H45B), C65(H65A,H65B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C30(H30), C50(H50), C70(H70)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.22596(4) 0.34101(3) 0.59134(3) 0.02642(11) Uani 1 1 d . . . . .
Fe2 Fe 0.24816(4) 0.16329(3) 0.39318(3) 0.02666(11) Uani 1 1 d . . . . .
Cl1 Cl 0.35051(6) 0.50448(5) 0.61552(6) 0.03792(18) Uani 1 1 d . . . . .
Cl2 Cl 0.10239(6) -0.00050(5) 0.34726(6) 0.03735(18) Uani 1 1 d . . . . .
O3 O 0.24257(16) 0.25104(14) 0.49841(15) 0.0291(4) Uani 1 1 d . . . . .
O5 O 0.5517(2) 0.2884(2) 0.9458(2) 0.0558(7) Uani 1 1 d . . . . .
O6 O 0.09436(18) 0.57032(18) 0.90706(17) 0.0407(5) Uani 1 1 d . . . . .
O7 O 0.6494(2) 0.2069(3) 0.7686(2) 0.0647(8) Uani 1 1 d . . . . .
O8 O 0.3442(2) -0.05338(18) 0.03625(17) 0.0416(5) Uani 1 1 d . . . . .
N1 N 0.0540(2) 0.28594(19) 0.45631(19) 0.0325(5) Uani 1 1 d . . . . .
N2 N 0.1214(2) 0.21368(18) 0.61512(18) 0.0298(5) Uani 1 1 d . . . . .
N3 N 0.3416(2) 0.33860(18) 0.72652(18) 0.0304(5) Uani 1 1 d . . . . .
N4 N 0.18003(19) 0.42599(18) 0.69789(18) 0.0302(5) Uani 1 1 d . . . . .
N41 N 0.1696(2) 0.2229(2) 0.28245(19) 0.0333(5) Uani 1 1 d . . . . .
N42 N 0.4031(2) 0.29152(18) 0.42177(19) 0.0299(5) Uani 1 1 d . . . . .
N43 N 0.3853(2) 0.16196(19) 0.50878(19) 0.0310(5) Uani 1 1 d . . . . .
N44 N 0.2747(2) 0.08111(19) 0.26570(19) 0.0315(5) Uani 1 1 d . . . . .
C1 C 0.0364(3) 0.2226(2) 0.3499(2) 0.0338(6) Uani 1 1 d . . . . .
H1A H -0.039162 0.199848 0.293311 0.041 Uiso 1 1 calc R U . . .
H1B H 0.038780 0.156549 0.346577 0.041 Uiso 1 1 calc R U . . .
C2 C -0.0279(2) 0.2137(2) 0.4762(2) 0.0365(7) Uani 1 1 d . . . . .
H2A H -0.102288 0.167171 0.409690 0.044 Uiso 1 1 calc R U . . .
H2B H -0.036583 0.257862 0.531793 0.044 Uiso 1 1 calc R U . . .
C3 C 0.0121(2) 0.1438(2) 0.5126(2) 0.0355(7) Uani 1 1 d . . . . .
H3A H -0.044483 0.094200 0.522657 0.043 Uiso 1 1 calc R U . . .
H3B H 0.021398 0.099809 0.457420 0.043 Uiso 1 1 calc R U . . .
C4 C 0.0327(3) 0.3756(3) 0.4547(3) 0.0389(7) Uani 1 1 d . . . . .
H4A H 0.039022 0.414934 0.522754 0.058 Uiso 1 1 calc R U . . .
H4B H -0.043180 0.345918 0.395740 0.058 Uiso 1 1 calc R U . . .
H4C H 0.088323 0.425108 0.444621 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1841(3) 0.1568(2) 0.6375(2) 0.0324(6) Uani 1 1 d . . . . .
H5A H 0.180198 0.113964 0.571457 0.039 Uiso 1 1 calc R U . . .
H5B H 0.150508 0.107018 0.662964 0.039 Uiso 1 1 calc R U . . .
C6 C 0.3056(2) 0.2405(2) 0.7226(2) 0.0309(6) Uani 1 1 d . . . . .
C7 C 0.3737(3) 0.2177(3) 0.7912(2) 0.0367(7) Uani 1 1 d . . . . .
C8 C 0.4811(3) 0.3045(3) 0.8726(2) 0.0414(8) Uani 1 1 d . . . . .
C9 C 0.5196(3) 0.4071(3) 0.8800(2) 0.0391(7) Uani 1 1 d . . . . .
C10 C 0.4470(2) 0.4186(2) 0.8031(2) 0.0357(7) Uani 1 1 d . . . . .
H10 H 0.472691 0.486998 0.804105 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3336(3) 0.1053(3) 0.7798(3) 0.0489(9) Uani 1 1 d . . . . .
H11A H 0.280537 0.089053 0.805915 0.073 Uiso 1 1 calc R U . . .
H11B H 0.398279 0.100672 0.821771 0.073 Uiso 1 1 calc R U . . .
H11C H 0.296076 0.053163 0.704225 0.073 Uiso 1 1 calc R U . . .
C12 C 0.5305(3) 0.2923(4) 1.0319(3) 0.0676(12) Uani 1 1 d . . . . .
H12A H 0.449054 0.252755 1.003491 0.101 Uiso 1 1 calc R U . . .
H12B H 0.562457 0.367663 1.082469 0.101 Uiso 1 1 calc R U . . .
H12C H 0.565445 0.259047 1.068777 0.101 Uiso 1 1 calc R U . . .
C13 C 0.6344(3) 0.5008(3) 0.9681(3) 0.0531(9) Uani 1 1 d . . . . .
H13A H 0.632671 0.527605 1.034469 0.080 Uiso 1 1 calc R U . . .
H13B H 0.655617 0.558712 0.948236 0.080 Uiso 1 1 calc R U . . .
H13C H 0.689650 0.477067 0.979138 0.080 Uiso 1 1 calc R U . . .
C14 C 0.0476(3) 0.3518(3) 0.8585(3) 0.0406(7) Uani 1 1 d . . . . .
H14A H 0.045790 0.399227 0.917030 0.061 Uiso 1 1 calc R U . . .
H14B H 0.092079 0.320497 0.885991 0.061 Uiso 1 1 calc R U . . .
H14C H -0.029431 0.293767 0.802849 0.061 Uiso 1 1 calc R U . . .
C15 C -0.0223(3) 0.5395(3) 0.8582(3) 0.0516(9) Uani 1 1 d . . . . .
H15A H -0.041555 0.557724 0.799285 0.077 Uiso 1 1 calc R U . . .
H15B H -0.036053 0.578206 0.911591 0.077 Uiso 1 1 calc R U . . .
H15C H -0.068868 0.461512 0.830397 0.077 Uiso 1 1 calc R U . . .
C16 C 0.1999(3) 0.6928(3) 0.8223(3) 0.0416(7) Uani 1 1 d . . . . .
H16A H 0.130542 0.695473 0.804859 0.062 Uiso 1 1 calc R U . . .
H16B H 0.232062 0.717753 0.781067 0.062 Uiso 1 1 calc R U . . .
H16C H 0.254262 0.739705 0.898976 0.062 Uiso 1 1 calc R U . . .
C17 C 0.6684(3) 0.3943(3) 0.7402(3) 0.0479(8) Uani 1 1 d . . . . .
H17A H 0.716297 0.412928 0.709053 0.072 Uiso 1 1 calc R U . . .
H17B H 0.712098 0.398202 0.808857 0.072 Uiso 1 1 calc R U . . .
H17C H 0.641390 0.445166 0.751536 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7439(4) 0.2183(5) 0.7559(5) 0.098(2) Uani 1 1 d . . . . .
H18A H 0.747619 0.250739 0.708262 0.147 Uiso 1 1 calc R U . . .
H18B H 0.735851 0.147060 0.724716 0.147 Uiso 1 1 calc R U . . .
H18C H 0.813238 0.264860 0.825846 0.147 Uiso 1 1 calc R U . . .
C19 C 0.4603(4) -0.0043(3) 0.6344(4) 0.0637(11) Uani 1 1 d . . . . .
H19A H 0.512880 -0.022795 0.620053 0.096 Uiso 1 1 calc R U . . .
H19B H 0.383415 -0.066213 0.586408 0.096 Uiso 1 1 calc R U . . .
H19C H 0.480113 0.014203 0.708928 0.096 Uiso 1 1 calc R U . . .
C20 C 0.5140(3) 0.1625(3) 0.2092(3) 0.0419(8) Uani 1 1 d . . . . .
H20A H 0.525189 0.116879 0.158091 0.063 Uiso 1 1 calc R U . . .
H20B H 0.573989 0.190491 0.282270 0.063 Uiso 1 1 calc R U . . .
H20C H 0.516088 0.222995 0.195166 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3247(4) -0.0200(3) -0.0453(3) 0.0605(11) Uani 1 1 d . . . . .
H21A H 0.346842 -0.052128 -0.094146 0.091 Uiso 1 1 calc R U . . .
H21B H 0.369430 0.058939 -0.012195 0.091 Uiso 1 1 calc R U . . .
H21C H 0.244579 -0.043882 -0.085427 0.091 Uiso 1 1 calc R U . . .
C22 C 0.1340(3) -0.1796(3) 0.0157(3) 0.0447(8) Uani 1 1 d . . . . .
H22A H 0.113362 -0.178650 -0.053169 0.067 Uiso 1 1 calc R U . . .
H22B H 0.066752 -0.207182 0.022267 0.067 Uiso 1 1 calc R U . . .
H22C H 0.166065 -0.226502 0.019487 0.067 Uiso 1 1 calc R U . . .
C25 C 0.1059(3) 0.2574(2) 0.7069(2) 0.0344(7) Uani 1 1 d . . . . .
H25A H 0.156397 0.254799 0.768820 0.041 Uiso 1 1 calc R U . . .
H25B H 0.027364 0.210432 0.687324 0.041 Uiso 1 1 calc R U . . .
C26 C 0.1297(2) 0.3714(2) 0.7397(2) 0.0301(6) Uani 1 1 d . . . . .
C27 C 0.1001(2) 0.4161(2) 0.8117(2) 0.0323(6) Uani 1 1 d . . . . .
C28 C 0.1213(2) 0.5204(2) 0.8369(2) 0.0332(7) Uani 1 1 d . . . . .
C29 C 0.1740(2) 0.5794(2) 0.7947(2) 0.0323(6) Uani 1 1 d . . . . .
C30 C 0.2018(2) 0.5280(2) 0.7257(2) 0.0318(6) Uani 1 1 d . . . . .
H30 H 0.238037 0.566742 0.696486 0.038 Uiso 1 1 calc R U . . .
C41 C 0.1254(3) 0.2872(2) 0.3280(2) 0.0352(7) Uani 1 1 d . . . . .
H41A H 0.091989 0.311550 0.277426 0.042 Uiso 1 1 calc R U . . .
H41B H 0.188589 0.352169 0.395731 0.042 Uiso 1 1 calc R U . . .
C42 C 0.2650(3) 0.2960(3) 0.2765(3) 0.0375(7) Uani 1 1 d . . . . .
H42A H 0.245648 0.344338 0.251104 0.045 Uiso 1 1 calc R U . . .
H42B H 0.277712 0.252388 0.224361 0.045 Uiso 1 1 calc R U . . .
C43 C 0.3718(3) 0.3633(2) 0.3851(3) 0.0360(7) Uani 1 1 d . . . . .
H43A H 0.433621 0.412684 0.380146 0.043 Uiso 1 1 calc R U . . .
H43B H 0.359676 0.407520 0.437378 0.043 Uiso 1 1 calc R U . . .
C44 C 0.0787(3) 0.1357(3) 0.1728(2) 0.0416(8) Uani 1 1 d . . . . .
H44A H 0.108903 0.096741 0.139883 0.062 Uiso 1 1 calc R U . . .
H44B H 0.049676 0.167343 0.129352 0.062 Uiso 1 1 calc R U . . .
H44C H 0.017532 0.085375 0.176724 0.062 Uiso 1 1 calc R U . . .
C45 C 0.4810(2) 0.3449(2) 0.5385(2) 0.0324(6) Uani 1 1 d . . . . .
H45A H 0.457591 0.389352 0.576710 0.039 Uiso 1 1 calc R U . . .
H45B H 0.558282 0.393040 0.555930 0.039 Uiso 1 1 calc R U . . .
C46 C 0.4791(2) 0.2603(2) 0.5733(2) 0.0303(6) Uani 1 1 d . . . . .
C47 C 0.5688(3) 0.2808(3) 0.6646(3) 0.0379(7) Uani 1 1 d . . . . .
C48 C 0.5626(3) 0.1937(3) 0.6828(3) 0.0438(8) Uani 1 1 d . . . . .
C49 C 0.4671(3) 0.0909(3) 0.6158(3) 0.0436(8) Uani 1 1 d . . . . .
C50 C 0.3801(3) 0.0802(2) 0.5313(3) 0.0361(7) Uani 1 1 d . . . . .
H50 H 0.312867 0.011653 0.486568 0.043 Uiso 1 1 calc R U . . .
C65 C 0.4548(3) 0.2483(2) 0.3648(2) 0.0340(7) Uani 1 1 d . . . . .
H65A H 0.516951 0.245771 0.416063 0.041 Uiso 1 1 calc R U . . .
H65B H 0.487544 0.298306 0.339186 0.041 Uiso 1 1 calc R U . . .
C66 C 0.3724(3) 0.1377(2) 0.2714(2) 0.0311(6) Uani 1 1 d . . . . .
C67 C 0.4009(3) 0.0964(2) 0.1970(2) 0.0325(6) Uani 1 1 d . . . . .
C68 C 0.3219(3) -0.0068(2) 0.1126(2) 0.0336(7) Uani 1 1 d . . . . .
C69 C 0.2193(3) -0.0673(2) 0.1050(2) 0.0338(7) Uani 1 1 d . . . . .
C70 C 0.2005(3) -0.0190(2) 0.1838(2) 0.0336(6) Uani 1 1 d . . . . .
H70 H 0.131261 -0.058701 0.179993 0.040 Uiso 1 1 calc R U . . .
Cl4 Cl -0.2110(2) 0.3475(2) 0.5439(2) 0.0395(6) Uani 0.558(6) 1 d D . P A 1
O41 O -0.2131(5) 0.3315(6) 0.4446(4) 0.0566(15) Uani 0.558(6) 1 d D . P A 1
O42 O -0.1144(6) 0.3522(8) 0.6152(4) 0.096(3) Uani 0.558(6) 1 d D U P A 1
O43 O -0.2116(5) 0.4442(4) 0.5914(4) 0.0713(19) Uani 0.558(6) 1 d D . P A 1
O44 O -0.3104(8) 0.2593(6) 0.5222(9) 0.079(3) Uani 0.558(6) 1 d D U P A 1
Cl3 Cl 0.21641(13) 0.20313(17) -0.00200(16) 0.0496(4) Uani 0.804(5) 1 d D . P B
1
Cl3A Cl 0.1895(6) 0.1559(7) -0.0502(7) 0.0502(17) Uani 0.196(5) 1 d D . P B 2
O31 O 0.3286(3) 0.2635(5) 0.0883(3) 0.0839(15) Uani 0.804(5) 1 d D U P B 1
O31A O 0.2643(14) 0.1680(17) 0.0471(11) 0.071(4) Uani 0.196(5) 1 d D U P B 2
O32 O 0.1520(4) 0.2486(4) 0.0163(3) 0.0684(13) Uani 0.804(5) 1 d D . P B 1
O32A O 0.0958(10) 0.1575(14) -0.0459(11) 0.061(4) Uani 0.196(5) 1 d D . P B 2
O33 O 0.1702(5) 0.0962(4) -0.0135(4) 0.0902(15) Uani 0.804(5) 1 d D . P B 1
O33A O 0.1506(13) 0.0537(10) -0.1316(14) 0.093(7) Uani 0.196(5) 1 d D . P B 2
O34 O 0.2284(3) 0.2134(3) -0.0894(2) 0.0826(10) Uani 1 1 d D . . . .
Cl4A Cl -0.2032(3) 0.3098(4) 0.5343(4) 0.0534(10) Uani 0.442(6) 1 d D . P A 2
O41A O -0.2334(6) 0.2662(7) 0.4248(5) 0.0547(19) Uani 0.442(6) 1 d D . P A 2
O42A O -0.1795(6) 0.2429(7) 0.5778(6) 0.070(2) Uani 0.442(6) 1 d D U P A 2
O43A O -0.1030(6) 0.4146(5) 0.5927(6) 0.066(2) Uani 0.442(6) 1 d D . P A 2
O44A O -0.2958(9) 0.3119(11) 0.5424(10) 0.089(4) Uani 0.442(6) 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O3 Fe1 Cl1 99.92(6) . . ?
O3 Fe1 N1 89.62(9) . . ?
O3 Fe1 N2 94.18(9) . . ?
O3 Fe1 N3 92.10(9) . . ?
O3 Fe1 N4 170.20(9) . . ?
N1 Fe1 Cl1 106.85(7) . . ?
N2 Fe1 Cl1 163.72(7) . . ?
N2 Fe1 N1 81.18(9) . . ?
N2 Fe1 N4 76.68(9) . . ?
N3 Fe1 Cl1 97.21(7) . . ?
N3 Fe1 N1 155.20(9) . . ?
N3 Fe1 N2 74.02(9) . . ?
N3 Fe1 N4 88.79(9) . . ?
N4 Fe1 Cl1 89.64(6) . . ?
N4 Fe1 N1 85.51(9) . . ?
O3 Fe2 Cl2 99.41(6) . . ?
O3 Fe2 N41 89.93(9) . . ?
O3 Fe2 N42 93.95(8) . . ?
O3 Fe2 N43 91.28(9) . . ?
O3 Fe2 N44 170.26(9) . . ?
N41 Fe2 Cl2 105.57(7) . . ?
N42 Fe2 Cl2 164.83(7) . . ?
N42 Fe2 N41 81.47(9) . . ?
N42 Fe2 N44 76.82(9) . . ?
N43 Fe2 Cl2 98.33(7) . . ?
N43 Fe2 N41 155.54(9) . . ?
N43 Fe2 N42 74.07(9) . . ?
N43 Fe2 N44 89.16(9) . . ?
N44 Fe2 Cl2 90.15(6) . . ?
N44 Fe2 N41 85.68(9) . . ?
Fe2 O3 Fe1 173.02(12) . . ?
C8 O5 C12 112.9(3) . . ?
C28 O6 C15 113.2(2) . . ?
C48 O7 C18 113.9(3) . . ?
C68 O8 C21 113.6(3) . . ?
C1 N1 Fe1 111.47(18) . . ?
C1 N1 C2 108.7(2) . . ?
C1 N1 C4 108.8(2) . . ?
C2 N1 Fe1 104.52(17) . . ?
C4 N1 Fe1 114.00(18) . . ?
C4 N1 C2 109.1(2) . . ?
C3 N2 Fe1 105.76(17) . . ?
C3 N2 C25 111.6(2) . . ?
C5 N2 Fe1 104.64(16) . . ?
C5 N2 C3 112.4(2) . . ?
C5 N2 C25 109.5(2) . . ?
C25 N2 Fe1 112.70(17) . . ?
C6 N3 Fe1 113.76(19) . . ?
C10 N3 Fe1 127.2(2) . . ?
C10 N3 C6 118.5(3) . . ?
C26 N4 Fe1 116.50(19) . . ?
C26 N4 C30 118.6(2) . . ?
C30 N4 Fe1 124.90(19) . . ?
C41 N41 Fe2 111.72(17) . . ?
C41 N41 C42 108.3(2) . . ?
C42 N41 Fe2 104.29(18) . . ?
C44 N41 Fe2 114.02(19) . . ?
C44 N41 C41 109.0(2) . . ?
C44 N41 C42 109.3(2) . . ?
C43 N42 Fe2 106.15(18) . . ?
C43 N42 C45 112.9(2) . . ?
C43 N42 C65 111.3(2) . . ?
C45 N42 Fe2 105.00(16) . . ?
C45 N42 C65 108.9(2) . . ?
C65 N42 Fe2 112.35(16) . . ?
C46 N43 Fe2 113.14(19) . . ?
C50 N43 Fe2 127.1(2) . . ?
C50 N43 C46 119.0(3) . . ?
C66 N44 Fe2 116.35(19) . . ?
C66 N44 C70 118.5(2) . . ?
C70 N44 Fe2 125.2(2) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
N1 C1 C41 112.3(2) . . ?
H1A C1 H1B 107.9 . . ?
C41 C1 H1A 109.1 . . ?
C41 C1 H1B 109.1 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 C3 110.7(2) . . ?
H2A C2 H2B 108.1 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
N2 C3 C2 109.4(2) . . ?
N2 C3 H3A 109.8 . . ?
N2 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 110.0 . . ?
N2 C5 H5B 110.0 . . ?
N2 C5 C6 108.4(2) . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.0 . . ?
C6 C5 H5B 110.0 . . ?
N3 C6 C5 114.9(3) . . ?
N3 C6 C7 122.8(3) . . ?
C7 C6 C5 122.3(3) . . ?
C6 C7 C8 116.6(3) . . ?
C6 C7 C11 121.5(3) . . ?
C8 C7 C11 121.8(3) . . ?
O5 C8 C7 119.8(3) . . ?
O5 C8 C9 118.6(3) . . ?
C9 C8 C7 121.6(3) . . ?
C8 C9 C13 121.7(3) . . ?
C10 C9 C8 116.5(3) . . ?
C10 C9 C13 121.8(3) . . ?
N3 C10 C9 123.7(3) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C27 C14 H14A 109.5 . . ?
C27 C14 H14B 109.5 . . ?
C27 C14 H14C 109.5 . . ?
O6 C15 H15A 109.5 . . ?
O6 C15 H15B 109.5 . . ?
O6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C29 C16 H16A 109.5 . . ?
C29 C16 H16B 109.5 . . ?
C29 C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C47 C17 H17A 109.5 . . ?
C47 C17 H17B 109.5 . . ?
C47 C17 H17C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C49 C19 H19A 109.5 . . ?
C49 C19 H19B 109.5 . . ?
C49 C19 H19C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C67 C20 H20A 109.5 . . ?
C67 C20 H20B 109.5 . . ?
C67 C20 H20C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C69 C22 H22A 109.5 . . ?
C69 C22 H22B 109.5 . . ?
C69 C22 H22C 109.5 . . ?
N2 C25 H25A 108.9 . . ?
N2 C25 H25B 108.9 . . ?
N2 C25 C26 113.5(2) . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
N4 C26 C25 117.4(2) . . ?
N4 C26 C27 123.0(3) . . ?
C27 C26 C25 119.5(3) . . ?
C26 C27 C14 120.3(3) . . ?
C28 C27 C14 122.7(3) . . ?
C28 C27 C26 117.0(3) . . ?
O6 C28 C27 120.7(3) . . ?
O6 C28 C29 118.1(3) . . ?
C27 C28 C29 121.2(3) . . ?
C28 C29 C16 122.3(3) . . ?
C30 C29 C16 120.7(3) . . ?
C30 C29 C28 117.0(3) . . ?
N4 C30 C29 123.2(3) . . ?
N4 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
N41 C41 C1 112.3(2) . . ?
N41 C41 H41A 109.1 . . ?
N41 C41 H41B 109.1 . . ?
C1 C41 H41A 109.1 . . ?
C1 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
N41 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
N41 C42 C43 110.8(2) . . ?
H42A C42 H42B 108.1 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
N42 C43 C42 109.7(2) . . ?
N42 C43 H43A 109.7 . . ?
N42 C43 H43B 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
N41 C44 H44A 109.5 . . ?
N41 C44 H44B 109.5 . . ?
N41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N42 C45 H45A 109.9 . . ?
N42 C45 H45B 109.9 . . ?
N42 C45 C46 109.0(2) . . ?
H45A C45 H45B 108.3 . . ?
C46 C45 H45A 109.9 . . ?
C46 C45 H45B 109.9 . . ?
N43 C46 C45 115.5(3) . . ?
N43 C46 C47 122.0(3) . . ?
C47 C46 C45 122.5(3) . . ?
C46 C47 C17 120.5(3) . . ?
C48 C47 C17 122.2(3) . . ?
C48 C47 C46 117.3(3) . . ?
O7 C48 C47 120.6(3) . . ?
O7 C48 C49 118.0(3) . . ?
C47 C48 C49 121.4(3) . . ?
C48 C49 C19 121.6(3) . . ?
C50 C49 C19 121.5(3) . . ?
C50 C49 C48 116.9(3) . . ?
N43 C50 C49 123.2(3) . . ?
N43 C50 H50 118.4 . . ?
C49 C50 H50 118.4 . . ?
N42 C65 H65A 108.9 . . ?
N42 C65 H65B 108.9 . . ?
N42 C65 C66 113.1(2) . . ?
H65A C65 H65B 107.8 . . ?
C66 C65 H65A 109.0 . . ?
C66 C65 H65B 108.9 . . ?
N44 C66 C65 117.5(2) . . ?
N44 C66 C67 122.8(3) . . ?
C67 C66 C65 119.7(3) . . ?
C66 C67 C20 120.6(3) . . ?
C68 C67 C20 122.1(3) . . ?
C68 C67 C66 117.3(3) . . ?
O8 C68 C67 120.8(3) . . ?
O8 C68 C69 118.4(3) . . ?
C67 C68 C69 120.8(3) . . ?
C68 C69 C22 121.6(3) . . ?
C70 C69 C22 121.5(3) . . ?
C70 C69 C68 116.9(3) . . ?
N44 C70 C69 123.6(3) . . ?
N44 C70 H70 118.2 . . ?
C69 C70 H70 118.2 . . ?
O42 Cl4 O41 109.9(4) . . ?
O42 Cl4 O43 109.8(5) . . ?
O42 Cl4 O44 110.1(7) . . ?
O43 Cl4 O41 111.1(4) . . ?
O44 Cl4 O41 108.3(5) . . ?
O44 Cl4 O43 107.6(5) . . ?
O32 Cl3 O31 110.6(3) . . ?
O32 Cl3 O33 110.6(3) . . ?
O32 Cl3 O34 108.3(2) . . ?
O33 Cl3 O31 105.8(3) . . ?
O33 Cl3 O34 115.9(3) . . ?
O34 Cl3 O31 105.6(2) . . ?
O31A Cl3A O32A 109.6(9) . . ?
O31A Cl3A O33A 107.6(11) . . ?
O32A Cl3A O33A 108.2(10) . . ?
O34 Cl3A O31A 118.7(9) . . ?
O34 Cl3A O32A 113.1(8) . . ?
O34 Cl3A O33A 98.5(9) . . ?
O41A Cl4A O43A 108.6(5) . . ?
O42A Cl4A O41A 110.4(5) . . ?
O42A Cl4A O43A 108.3(5) . . ?
O44A Cl4A O41A 109.2(6) . . ?
O44A Cl4A O42A 107.0(7) . . ?
O44A Cl4A O43A 113.4(8) . . ?
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 Cl1 2.3048(8) . ?
Fe1 O3 1.8026(19) . ?
Fe1 N1 2.274(3) . ?
Fe1 N2 2.194(2) . ?
Fe1 N3 2.169(3) . ?
Fe1 N4 2.209(2) . ?
Fe2 Cl2 2.3110(8) . ?
Fe2 O3 1.8009(19) . ?
Fe2 N41 2.269(2) . ?
Fe2 N42 2.188(2) . ?
Fe2 N43 2.166(3) . ?
Fe2 N44 2.213(2) . ?
O5 C8 1.372(4) . ?
O5 C12 1.430(4) . ?
O6 C15 1.434(4) . ?
O6 C28 1.377(3) . ?
O7 C18 1.429(5) . ?
O7 C48 1.364(4) . ?
O8 C21 1.431(4) . ?
O8 C68 1.377(3) . ?
N1 C1 1.489(4) . ?
N1 C2 1.490(4) . ?
N1 C4 1.490(4) . ?
N2 C3 1.487(4) . ?
N2 C5 1.482(4) . ?
N2 C25 1.487(4) . ?
N3 C6 1.349(4) . ?
N3 C10 1.344(4) . ?
N4 C26 1.343(4) . ?
N4 C30 1.345(4) . ?
N41 C41 1.487(4) . ?
N41 C42 1.492(4) . ?
N41 C44 1.487(4) . ?
N42 C43 1.478(4) . ?
N42 C45 1.478(4) . ?
N42 C65 1.495(4) . ?
N43 C46 1.349(4) . ?
N43 C50 1.346(4) . ?
N44 C66 1.340(4) . ?
N44 C70 1.343(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C41 1.529(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.510(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.514(4) . ?
C6 C7 1.381(4) . ?
C7 C8 1.402(5) . ?
C7 C11 1.505(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.376(5) . ?
C9 C13 1.506(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C27 1.502(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C29 1.495(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C47 1.513(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C49 1.506(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C67 1.514(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C69 1.499(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.503(4) . ?
C26 C27 1.396(4) . ?
C27 C28 1.385(4) . ?
C28 C29 1.401(4) . ?
C29 C30 1.384(4) . ?
C30 H30 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.516(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.499(4) . ?
C46 C47 1.389(4) . ?
C47 C48 1.385(5) . ?
C48 C49 1.395(5) . ?
C49 C50 1.371(5) . ?
C50 H50 0.9500 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.499(4) . ?
C66 C67 1.393(4) . ?
C67 C68 1.388(4) . ?
C68 C69 1.399(4) . ?
C69 C70 1.379(4) . ?
C70 H70 0.9500 . ?
Cl4 O41 1.435(5) . ?
Cl4 O42 1.412(6) . ?
Cl4 O43 1.429(5) . ?
Cl4 O44 1.426(8) . ?
Cl3 O31 1.435(4) . ?
Cl3 O32 1.407(4) . ?
Cl3 O33 1.429(4) . ?
Cl3 O34 1.432(3) . ?
Cl3A O31A 1.404(11) . ?
Cl3A O32A 1.412(10) . ?
Cl3A O33A 1.413(11) . ?
Cl3A O34 1.261(6) . ?
Cl4A O41A 1.421(7) . ?
Cl4A O42A 1.420(7) . ?
Cl4A O43A 1.439(7) . ?
Cl4A O44A 1.420(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N1 C1 C41 -59.0(3) . . . . ?
Fe1 N1 C2 C3 -39.9(3) . . . . ?
Fe1 N2 C3 C2 -47.3(3) . . . . ?
Fe1 N2 C5 C6 48.8(2) . . . . ?
Fe1 N2 C25 C26 19.3(3) . . . . ?
Fe1 N3 C6 C5 -10.9(3) . . . . ?
Fe1 N3 C6 C7 169.5(2) . . . . ?
Fe1 N3 C10 C9 -172.8(2) . . . . ?
Fe1 N4 C26 C25 -2.2(3) . . . . ?
Fe1 N4 C26 C27 177.3(2) . . . . ?
Fe1 N4 C30 C29 -178.4(2) . . . . ?
Fe2 N41 C41 C1 -58.8(3) . . . . ?
Fe2 N41 C42 C43 -39.9(3) . . . . ?
Fe2 N42 C43 C42 -46.2(3) . . . . ?
Fe2 N42 C45 C46 46.9(2) . . . . ?
Fe2 N42 C65 C66 21.9(3) . . . . ?
Fe2 N43 C46 C45 -13.3(3) . . . . ?
Fe2 N43 C46 C47 168.0(2) . . . . ?
Fe2 N43 C50 C49 -170.7(2) . . . . ?
Fe2 N44 C66 C65 2.1(3) . . . . ?
Fe2 N44 C66 C67 179.8(2) . . . . ?
Fe2 N44 C70 C69 179.2(2) . . . . ?
O5 C8 C9 C10 178.2(3) . . . . ?
O5 C8 C9 C13 -2.3(5) . . . . ?
O6 C28 C29 C16 -0.9(4) . . . . ?
O6 C28 C29 C30 179.0(3) . . . . ?
O7 C48 C49 C19 -1.9(5) . . . . ?
O7 C48 C49 C50 178.7(3) . . . . ?
O8 C68 C69 C22 -0.9(4) . . . . ?
O8 C68 C69 C70 178.8(3) . . . . ?
N1 C1 C41 N41 135.2(3) . . . . ?
N1 C2 C3 N2 61.7(3) . . . . ?
N2 C5 C6 N3 -26.4(3) . . . . ?
N2 C5 C6 C7 153.2(3) . . . . ?
N2 C25 C26 N4 -11.5(4) . . . . ?
N2 C25 C26 C27 169.0(3) . . . . ?
N3 C6 C7 C8 5.2(4) . . . . ?
N3 C6 C7 C11 -175.5(3) . . . . ?
N4 C26 C27 C14 -177.9(3) . . . . ?
N4 C26 C27 C28 2.2(4) . . . . ?
N41 C42 C43 N42 61.0(3) . . . . ?
N42 C45 C46 N43 -23.5(3) . . . . ?
N42 C45 C46 C47 155.2(3) . . . . ?
N42 C65 C66 N44 -16.1(4) . . . . ?
N42 C65 C66 C67 166.1(3) . . . . ?
N43 C46 C47 C17 -174.7(3) . . . . ?
N43 C46 C47 C48 5.1(4) . . . . ?
N44 C66 C67 C20 -178.1(3) . . . . ?
N44 C66 C67 C68 1.8(4) . . . . ?
C1 N1 C2 C3 79.2(3) . . . . ?
C2 N1 C1 C41 -173.7(2) . . . . ?
C3 N2 C5 C6 163.1(2) . . . . ?
C3 N2 C25 C26 -99.5(3) . . . . ?
C4 N1 C1 C41 67.5(3) . . . . ?
C4 N1 C2 C3 -162.3(2) . . . . ?
C5 N2 C3 C2 -161.0(2) . . . . ?
C5 N2 C25 C26 135.4(3) . . . . ?
C5 C6 C7 C8 -174.4(3) . . . . ?
C5 C6 C7 C11 4.9(4) . . . . ?
C6 N3 C10 C9 -1.9(4) . . . . ?
C6 C7 C8 O5 177.8(3) . . . . ?
C6 C7 C8 C9 -3.7(4) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C7 C8 C9 C13 179.2(3) . . . . ?
C8 C9 C10 N3 3.2(5) . . . . ?
C10 N3 C6 C5 177.0(2) . . . . ?
C10 N3 C6 C7 -2.6(4) . . . . ?
C11 C7 C8 O5 -1.4(5) . . . . ?
C11 C7 C8 C9 177.1(3) . . . . ?
C12 O5 C8 C7 -83.4(4) . . . . ?
C12 O5 C8 C9 98.1(4) . . . . ?
C13 C9 C10 N3 -176.3(3) . . . . ?
C14 C27 C28 O6 0.0(4) . . . . ?
C14 C27 C28 C29 177.7(3) . . . . ?
C15 O6 C28 C27 -81.1(4) . . . . ?
C15 O6 C28 C29 101.0(3) . . . . ?
C16 C29 C30 N4 -179.7(3) . . . . ?
C17 C47 C48 O7 -2.7(5) . . . . ?
C17 C47 C48 C49 176.1(3) . . . . ?
C18 O7 C48 C47 -75.8(5) . . . . ?
C18 O7 C48 C49 105.4(4) . . . . ?
C19 C49 C50 N43 -176.4(3) . . . . ?
C20 C67 C68 O8 0.4(4) . . . . ?
C20 C67 C68 C69 178.1(3) . . . . ?
C21 O8 C68 C67 -82.0(4) . . . . ?
C21 O8 C68 C69 100.2(4) . . . . ?
C22 C69 C70 N44 179.6(3) . . . . ?
C25 N2 C3 C2 75.5(3) . . . . ?
C25 N2 C5 C6 -72.2(3) . . . . ?
C25 C26 C27 C14 1.6(4) . . . . ?
C25 C26 C27 C28 -178.3(3) . . . . ?
C26 N4 C30 C29 -0.6(4) . . . . ?
C26 C27 C28 O6 179.8(3) . . . . ?
C26 C27 C28 C29 -2.4(4) . . . . ?
C27 C28 C29 C16 -178.7(3) . . . . ?
C27 C28 C29 C30 1.2(4) . . . . ?
C28 C29 C30 N4 0.4(4) . . . . ?
C30 N4 C26 C25 179.7(3) . . . . ?
C30 N4 C26 C27 -0.8(4) . . . . ?
C41 N41 C42 C43 79.3(3) . . . . ?
C42 N41 C41 C1 -173.2(2) . . . . ?
C43 N42 C45 C46 162.2(2) . . . . ?
C43 N42 C65 C66 -97.0(3) . . . . ?
C44 N41 C41 C1 68.1(3) . . . . ?
C44 N41 C42 C43 -162.1(3) . . . . ?
C45 N42 C43 C42 -160.7(2) . . . . ?
C45 N42 C65 C66 137.8(2) . . . . ?
C45 C46 C47 C17 6.7(4) . . . . ?
C45 C46 C47 C48 -173.5(3) . . . . ?
C46 N43 C50 C49 -1.7(4) . . . . ?
C46 C47 C48 O7 177.5(3) . . . . ?
C46 C47 C48 C49 -3.7(5) . . . . ?
C47 C48 C49 C19 179.3(3) . . . . ?
C47 C48 C49 C50 -0.1(5) . . . . ?
C48 C49 C50 N43 2.9(5) . . . . ?
C50 N43 C46 C45 176.1(2) . . . . ?
C50 N43 C46 C47 -2.5(4) . . . . ?
C65 N42 C43 C42 76.3(3) . . . . ?
C65 N42 C45 C46 -73.6(3) . . . . ?
C65 C66 C67 C20 -0.4(4) . . . . ?
C65 C66 C67 C68 179.5(3) . . . . ?
C66 N44 C70 C69 0.1(4) . . . . ?
C66 C67 C68 O8 -179.5(3) . . . . ?
C66 C67 C68 C69 -1.8(4) . . . . ?
C67 C68 C69 C22 -178.7(3) . . . . ?
C67 C68 C69 C70 1.0(4) . . . . ?
C68 C69 C70 N44 -0.2(5) . . . . ?
C70 N44 C66 C65 -178.7(3) . . . . ?
C70 N44 C66 C67 -1.0(4) . . . . ?
