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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/37/4503776.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_4503776
loop_
_publ_author_name
'Wu, Benlai'
'Liu, Caiping'
'Yuan, Daqiang'
'Jiang, Feilong'
'Hong, Maochun'
_publ_section_title
;
 Molecule Cleft and Squares with Binicotinic Bishydrazone Ligand: Crystal
 Structures, Spectroscopic Properties, and Calculation
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3791
_journal_paper_doi               10.1021/cg8004322
_journal_volume                  8
_journal_year                    2008
_chemical_formula_sum            'C52 H44 Fe2 N12 O12'
_chemical_formula_weight         1140.69
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.911(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.884(2)
_cell_length_b                   22.5739(18)
_cell_length_c                   14.5042(18)
_cell_measurement_reflns_used    5483
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0357
_cell_volume                     4859.5(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXL97
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXS97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Mercury CCD'
_diffrn_measurement_method       'ω 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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15350
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7664
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0631
_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)+(0.0465P)²+21.8003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1465
_reflns_number_gt                3890
_reflns_number_total             4277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg8004322_si_001.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4503776
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Fe1 Fe 0.12891(4) 0.13412(2) 0.16758(5) 0.03319(19) Uani 1 1 d .
O1 O 0.1427(2) 0.13723(11) 0.3177(2) 0.0401(7) Uani 1 1 d .
O2 O 0.1027(2) 0.16141(13) 0.0267(2) 0.0424(7) Uani 1 1 d .
O3 O 0.00220(18) 0.11144(12) 0.4064(3) 0.0415(7) Uani 1 1 d .
O4 O -0.25492(18) 0.12521(12) 0.2658(3) 0.0404(7) Uani 1 1 d .
O5 O 0.0404(2) 0.10443(15) 0.6868(3) 0.0661(10) Uani 1 1 d .
O6 O 0.0904(3) 0.35416(15) 0.3120(3) 0.0739(12) Uani 1 1 d .
H6A H 0.1325 0.3765 0.3607 0.089 Uiso 1 1 d R
H5A H 0.0109 0.1302 0.6368 0.089 Uiso 1 1 d R
H5B H 0.0167 0.1047 0.7235 0.089 Uiso 1 1 d R
H6B H 0.0331 0.3541 0.2717 0.089 Uiso 1 1 d R
N1 N 0.1870(2) 0.14493(15) 0.6311(3) 0.0372(8) Uani 1 1 d .
N2 N 0.2705(2) 0.06868(16) 0.5378(3) 0.0409(8) Uani 1 1 d .
N3 N 0.1199(2) 0.23541(14) 0.2929(3) 0.0346(8) Uani 1 1 d .
H3A H 0.1123 0.2707 0.3121 0.041 Uiso 1 1 calc R
N4 N 0.1157(2) 0.22394(14) 0.1961(3) 0.0315(7) Uani 1 1 d .
N5 N -0.0421(2) 0.01701(14) 0.3623(3) 0.0327(7) Uani 1 1 d .
H5 H -0.0323 -0.0209 0.3590 0.039 Uiso 1 1 calc R
N6 N -0.1263(2) 0.04074(13) 0.3249(3) 0.0280(7) Uani 1 1 d .
C1 C 0.1776(3) 0.1968(2) 0.6665(4) 0.0442(11) Uani 1 1 d .
H1A H 0.1861 0.1984 0.7372 0.053 Uiso 1 1 calc R
C2 C 0.1564(3) 0.2483(2) 0.6065(4) 0.0458(11) Uani 1 1 d .
H2A H 0.1512 0.2847 0.6354 0.055 Uiso 1 1 calc R
C3 C 0.1428(3) 0.24594(18) 0.5041(4) 0.0396(10) Uani 1 1 d .
H3 H 0.1280 0.2810 0.4610 0.048 Uiso 1 1 calc R
C4 C 0.1506(3) 0.19239(16) 0.4625(3) 0.0304(8) Uani 1 1 d .
C5 C 0.1729(2) 0.14272(16) 0.5309(3) 0.0296(8) Uani 1 1 d .
C6 C 0.1852(3) 0.08171(16) 0.5005(3) 0.0280(8) Uani 1 1 d .
C7 C 0.1152(2) 0.04048(16) 0.4456(3) 0.0295(8) Uani 1 1 d .
C8 C 0.1368(3) -0.01608(19) 0.4305(4) 0.0441(11) Uani 1 1 d .
H8 H 0.0913 -0.0455 0.3945 0.053 Uiso 1 1 calc R
C9 C 0.2245(3) -0.0294(2) 0.4679(4) 0.0518(12) Uani 1 1 d .
H9 H 0.2404 -0.0678 0.4577 0.062 Uiso 1 1 calc R
C10 C 0.2879(3) 0.0140(2) 0.5200(4) 0.0502(12) Uani 1 1 d .
H10 H 0.3483 0.0047 0.5450 0.060 Uiso 1 1 calc R
C11 C 0.1367(3) 0.18718(17) 0.3526(3) 0.0313(9) Uani 1 1 d .
C12 C 0.0211(3) 0.05778(16) 0.4031(3) 0.0307(8) Uani 1 1 d .
C13 C 0.1107(3) 0.26930(18) 0.1395(3) 0.0387(10) Uani 1 1 d .
H13 H 0.1051 0.3071 0.1637 0.046 Uiso 1 1 calc R
C14 C 0.1129(3) 0.26684(18) 0.0423(3) 0.0356(9) Uani 1 1 d .
C15 C 0.1199(4) 0.3209(2) -0.0007(4) 0.0541(13) Uani 1 1 d .
H15 H 0.1195 0.3569 0.0328 0.065 Uiso 1 1 calc R
C16 C 0.1272(4) 0.3228(2) -0.0885(5) 0.0663(16) Uani 1 1 d .
H16 H 0.1321 0.3596 -0.1163 0.080 Uiso 1 1 calc R
C17 C 0.1276(4) 0.2702(2) -0.1370(5) 0.0675(16) Uani 1 1 d .
H17 H 0.1338 0.2711 -0.1979 0.081 Uiso 1 1 calc R
C18 C 0.1190(4) 0.2167(2) -0.0986(4) 0.0546(13) Uani 1 1 d .
H18 H 0.1176 0.1814 -0.1351 0.065 Uiso 1 1 calc R
C19 C 0.1123(3) 0.21305(17) -0.0076(3) 0.0347(9) Uani 1 1 d .
C20 C -0.1921(3) 0.00357(17) 0.2860(3) 0.0332(9) Uani 1 1 d .
H20 H -0.1791 -0.0374 0.2883 0.040 Uiso 1 1 calc R
C21 C -0.2840(3) 0.02078(17) 0.2395(3) 0.0335(9) Uani 1 1 d .
C22 C -0.3481(3) -0.02481(19) 0.2011(4) 0.0443(11) Uani 1 1 d .
H22 H -0.3294 -0.0648 0.2074 0.053 Uiso 1 1 calc R
C23 C -0.4377(3) -0.0124(2) 0.1546(5) 0.0590(14) Uani 1 1 d .
H23 H -0.4806 -0.0435 0.1301 0.071 Uiso 1 1 calc R
C24 C -0.4642(3) 0.0458(2) 0.1441(5) 0.0592(14) Uani 1 1 d .
H24 H -0.5260 0.0547 0.1117 0.071 Uiso 1 1 calc R
C25 C -0.4030(3) 0.0912(2) 0.1796(4) 0.0480(11) Uani 1 1 d .
H25 H -0.4235 0.1310 0.1698 0.058 Uiso 1 1 calc R
C26 C -0.3111(3) 0.08016(18) 0.2299(3) 0.0347(9) 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'
Fe Fe 0.3463 0.8444 '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'
H H 0.0000 0.0000 '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 O2 95.21(13) 2 .
O4 Fe1 O3 159.20(11) 2 2
O2 Fe1 O3 89.68(13) . 2
O4 Fe1 O1 93.29(13) 2 .
O2 Fe1 O1 158.39(12) . .
O3 Fe1 O1 89.37(13) 2 .
O4 Fe1 N4 103.43(12) 2 .
O2 Fe1 N4 85.01(12) . .
O3 Fe1 N4 97.12(12) 2 .
O1 Fe1 N4 73.69(11) . .
O4 Fe1 N6 85.55(11) 2 2
O2 Fe1 N6 112.02(12) . 2
O3 Fe1 N6 73.91(11) 2 2
O1 Fe1 N6 88.41(11) . 2
N4 Fe1 N6 160.24(12) . 2
C11 O1 Fe1 117.9(2) . .
C19 O2 Fe1 132.8(3) . .
C12 O3 Fe1 118.5(2) . 2
C26 O4 Fe1 135.2(3) . 2
H5A O5 H5B 104.1 . .
H6A O6 H6B 137.5 . .
C1 N1 C5 117.9(4) . .
C10 N2 C6 117.6(4) . .
C11 N3 N4 112.1(3) . .
C11 N3 H3A 124.0 . .
N4 N3 H3A 124.0 . .
C13 N4 N3 116.3(3) . .
C13 N4 Fe1 128.1(3) . .
N3 N4 Fe1 115.4(2) . .
C12 N5 N6 112.2(3) . .
C12 N5 H5 123.9 . .
N6 N5 H5 123.9 . .
C20 N6 N5 116.4(3) . .
C20 N6 Fe1 129.1(3) . 2
N5 N6 Fe1 114.5(2) . 2
N1 C1 C2 123.5(4) . .
N1 C1 H1A 118.2 . .
C2 C1 H1A 118.2 . .
C3 C2 C1 118.4(4) . .
C3 C2 H2A 120.8 . .
C1 C2 H2A 120.8 . .
C2 C3 C4 120.3(4) . .
C2 C3 H3 119.8 . .
C4 C3 H3 119.8 . .
C3 C4 C5 116.5(4) . .
C3 C4 C11 122.7(4) . .
C5 C4 C11 120.8(3) . .
N1 C5 C4 123.4(3) . .
N1 C5 C6 112.8(3) . .
C4 C5 C6 123.8(3) . .
N2 C6 C7 122.8(3) . .
N2 C6 C5 113.9(3) . .
C7 C6 C5 123.2(3) . .
C8 C7 C6 117.6(4) . .
C8 C7 C12 121.8(4) . .
C6 C7 C12 120.6(3) . .
C9 C8 C7 119.7(4) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C10 C9 C8 118.4(4) . .
C10 C9 H9 120.8 . .
C8 C9 H9 120.8 . .
N2 C10 C9 124.0(4) . .
N2 C10 H10 118.0 . .
C9 C10 H10 118.0 . .
O1 C11 N3 120.8(4) . .
O1 C11 C4 120.2(3) . .
N3 C11 C4 119.0(3) . .
O3 C12 N5 120.4(3) . .
O3 C12 C7 120.1(3) . .
N5 C12 C7 119.5(3) . .
N4 C13 C14 124.6(4) . .
N4 C13 H13 117.7 . .
C14 C13 H13 117.7 . .
C15 C14 C19 119.7(4) . .
C15 C14 C13 117.4(4) . .
C19 C14 C13 122.8(4) . .
C16 C15 C14 121.7(5) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C15 C16 C17 118.9(5) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
C18 C17 C16 121.0(5) . .
C18 C17 H17 119.5 . .
C16 C17 H17 119.5 . .
C17 C18 C19 121.7(5) . .
C17 C18 H18 119.2 . .
C19 C18 H18 119.2 . .
O2 C19 C18 120.6(4) . .
O2 C19 C14 122.3(4) . .
C18 C19 C14 117.0(4) . .
N6 C20 C21 123.6(4) . .
N6 C20 H20 118.2 . .
C21 C20 H20 118.2 . .
C22 C21 C26 120.0(4) . .
C22 C21 C20 117.0(4) . .
C26 C21 C20 123.0(4) . .
C23 C22 C21 121.0(4) . .
C23 C22 H22 119.5 . .
C21 C22 H22 119.5 . .
C24 C23 C22 118.9(4) . .
C24 C23 H23 120.5 . .
C22 C23 H23 120.5 . .
C25 C24 C23 121.2(4) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C24 C25 C26 121.4(4) . .
C24 C25 H25 119.3 . .
C26 C25 H25 119.3 . .
O4 C26 C25 118.9(4) . .
O4 C26 C21 123.6(4) . .
C25 C26 C21 117.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O4 1.903(3) 2
Fe1 O2 1.925(3) .
Fe1 O3 2.026(3) 2
Fe1 O1 2.052(3) .
Fe1 N4 2.109(3) .
Fe1 N6 2.113(3) 2
O1 C11 1.265(4) .
O2 C19 1.316(5) .
O3 C12 1.266(5) .
O3 Fe1 2.026(3) 2
O4 C26 1.316(5) .
O4 Fe1 1.903(3) 2
O5 H5A 0.8465 .
O5 H5B 0.8451 .
O6 H6A 0.8529 .
O6 H6B 0.8499 .
N1 C1 1.326(5) .
N1 C5 1.330(5) .
N2 C10 1.334(6) .
N2 C6 1.337(5) .
N3 C11 1.318(5) .
N3 N4 1.387(4) .
N3 H3A 0.8800 .
N4 C13 1.284(5) .
N5 C12 1.315(5) .
N5 N6 1.393(4) .
N5 H5 0.8800 .
N6 C20 1.291(5) .
N6 Fe1 2.113(3) 2
C1 C2 1.373(6) .
C1 H1A 0.9500 .
C2 C3 1.366(6) .
C2 H2A 0.9500 .
C3 C4 1.392(5) .
C3 H3 0.9500 .
C4 C5 1.400(5) .
C4 C11 1.474(5) .
C5 C6 1.500(5) .
C6 C7 1.398(5) .
C7 C8 1.386(6) .
C7 C12 1.484(5) .
C8 C9 1.377(6) .
C8 H8 0.9500 .
C9 C10 1.364(6) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C13 C14 1.434(6) .
C13 H13 0.9500 .
C14 C15 1.407(6) .
C14 C19 1.410(6) .
C15 C16 1.350(7) .
C15 H15 0.9500 .
C16 C17 1.381(7) .
C16 H16 0.9500 .
C17 C18 1.373(7) .
C17 H17 0.9500 .
C18 C19 1.393(6) .
C18 H18 0.9500 .
C20 C21 1.439(5) .
C20 H20 0.9500 .
C21 C22 1.404(5) .
C21 C26 1.406(6) .
C22 C23 1.377(6) .
C22 H22 0.9500 .
C23 C24 1.375(7) .
C23 H23 0.9500 .
C24 C25 1.374(6) .
C24 H24 0.9500 .
C25 C26 1.399(6) .
C25 H25 0.9500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H6A N2 0.85 1.96 2.814(5) 174.9 7_556
O5 H5A O2 0.85 2.21 2.992(5) 154.1 2
O6 H6B O6 0.85 1.83 2.684(8) 178.6 2
O5 H5B O5 0.85 2.05 2.898(8) 179.3 2_556
N5 H5 O5 0.88 1.98 2.837(5) 165.0 5_556
N3 H3A O6 0.88 1.92 2.776(5) 162.7 .
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_4
O4 Fe1 O1 C11 103.4(3) 2 .
O2 Fe1 O1 C11 -9.7(5) . .
O3 Fe1 O1 C11 -97.2(3) 2 .
N4 Fe1 O1 C11 0.4(3) . .
N6 Fe1 O1 C11 -171.1(3) 2 .
O4 Fe1 O2 C19 -78.7(4) 2 .
O3 Fe1 O2 C19 121.5(4) 2 .
O1 Fe1 O2 C19 34.0(6) . .
N4 Fe1 O2 C19 24.3(4) . .
N6 Fe1 O2 C19 -166.0(3) 2 .
C11 N3 N4 C13 -171.8(4) . .
C11 N3 N4 Fe1 3.6(4) . .
O4 Fe1 N4 C13 83.0(4) 2 .
O2 Fe1 N4 C13 -11.2(4) . .
O3 Fe1 N4 C13 -100.2(4) 2 .
O1 Fe1 N4 C13 172.6(4) . .
N6 Fe1 N4 C13 -161.6(4) 2 .
O4 Fe1 N4 N3 -91.7(3) 2 .
O2 Fe1 N4 N3 174.1(3) . .
O3 Fe1 N4 N3 85.1(3) 2 .
O1 Fe1 N4 N3 -2.2(2) . .
N6 Fe1 N4 N3 23.7(5) 2 .
C12 N5 N6 C20 -178.3(3) . .
C12 N5 N6 Fe1 4.8(4) . 2
C5 N1 C1 C2 -1.6(7) . .
N1 C1 C2 C3 1.0(7) . .
C1 C2 C3 C4 -0.1(7) . .
C2 C3 C4 C5 -0.2(6) . .
C2 C3 C4 C11 179.9(4) . .
C1 N1 C5 C4 1.3(6) . .
C1 N1 C5 C6 -179.8(4) . .
C3 C4 C5 N1 -0.5(6) . .
C11 C4 C5 N1 179.4(3) . .
C3 C4 C5 C6 -179.3(4) . .
C11 C4 C5 C6 0.6(6) . .
C10 N2 C6 C7 0.8(6) . .
C10 N2 C6 C5 176.1(4) . .
N1 C5 C6 N2 -85.3(4) . .
C4 C5 C6 N2 93.6(4) . .
N1 C5 C6 C7 89.9(4) . .
C4 C5 C6 C7 -91.2(5) . .
N2 C6 C7 C8 0.2(6) . .
C5 C6 C7 C8 -174.6(4) . .
N2 C6 C7 C12 -178.4(3) . .
C5 C6 C7 C12 6.8(6) . .
C6 C7 C8 C9 -0.9(6) . .
C12 C7 C8 C9 177.6(4) . .
C7 C8 C9 C10 0.6(7) . .
C6 N2 C10 C9 -1.2(7) . .
C8 C9 C10 N2 0.5(8) . .
Fe1 O1 C11 N3 1.6(5) . .
Fe1 O1 C11 C4 -176.9(3) . .
N4 N3 C11 O1 -3.4(5) . .
N4 N3 C11 C4 175.1(3) . .
C3 C4 C11 O1 -178.5(4) . .
C5 C4 C11 O1 1.6(6) . .
C3 C4 C11 N3 3.0(6) . .
C5 C4 C11 N3 -176.9(4) . .
Fe1 O3 C12 N5 -6.7(5) 2 .
Fe1 O3 C12 C7 173.5(3) 2 .
N6 N5 C12 O3 0.9(5) . .
N6 N5 C12 C7 -179.2(3) . .
C8 C7 C12 O3 -171.5(4) . .
C6 C7 C12 O3 7.0(6) . .
C8 C7 C12 N5 8.6(6) . .
C6 C7 C12 N5 -172.9(4) . .
N3 N4 C13 C14 174.9(4) . .
Fe1 N4 C13 C14 0.2(6) . .
N4 C13 C14 C15 -170.9(4) . .
N4 C13 C14 C19 6.2(7) . .
C19 C14 C15 C16 -0.8(8) . .
C13 C14 C15 C16 176.4(5) . .
C14 C15 C16 C17 0.2(9) . .
C15 C16 C17 C18 1.2(10) . .
C16 C17 C18 C19 -1.9(9) . .
Fe1 O2 C19 C18 156.8(4) . .
Fe1 O2 C19 C14 -25.7(6) . .
C17 C18 C19 O2 178.9(5) . .
C17 C18 C19 C14 1.3(7) . .
C15 C14 C19 O2 -177.6(4) . .
C13 C14 C19 O2 5.4(6) . .
C15 C14 C19 C18 0.0(6) . .
C13 C14 C19 C18 -177.0(4) . .
N5 N6 C20 C21 -177.1(3) . .
Fe1 N6 C20 C21 -0.8(6) 2 .
N6 C20 C21 C22 -179.6(4) . .
N6 C20 C21 C26 1.4(6) . .
C26 C21 C22 C23 -0.4(7) . .
C20 C21 C22 C23 -179.5(4) . .
C21 C22 C23 C24 1.2(8) . .
C22 C23 C24 C25 -0.3(9) . .
C23 C24 C25 C26 -1.3(9) . .
Fe1 O4 C26 C25 -177.1(3) 2 .
Fe1 O4 C26 C21 3.1(6) 2 .
C24 C25 C26 O4 -177.7(5) . .
C24 C25 C26 C21 2.1(7) . .
C22 C21 C26 O4 178.6(4) . .
C20 C21 C26 O4 -2.4(6) . .
C22 C21 C26 C25 -1.2(6) . .
C20 C21 C26 C25 177.8(4) . .
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1 PubChem 139145314
