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#$Date: 2024-05-05 06:14:31 +0300 (Sun, 05 May 2024) $
#$Revision: 291655 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715469.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_7715469
loop_
_publ_author_name
'Jeong, Ah Rim'
'Park, Si Ra'
'Shin, Jong Won'
'Kim, Jihyun'
'Tokunaga, Ryuya'
'Hayami, Shinya'
'Min, Kil Sik'
_publ_section_title
;
 Mononuclear Fe(III) complexes with
 2,4-dichloro-6-((quinoline-8-ylimino)methyl)phenolate: synthesis,
 structure, and magnetic behavior.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6809
_journal_page_last               6817
_journal_paper_doi               10.1039/d3dt04385a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C32 H18 Cl4 Fe N4 O2, B F4'
_chemical_formula_sum            'C32 H18 B Cl4 F4 Fe N4 O2'
_chemical_formula_weight         774.96
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-02-13 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                94.12(3)
_cell_angle_beta                 103.45(3)
_cell_angle_gamma                97.39(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5750(19)
_cell_length_b                   12.544(3)
_cell_length_c                   16.518(3)
_cell_measurement_reflns_used    25533
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      33.55
_cell_measurement_theta_min      0.36
_cell_volume                     1902.8(8)
_computing_cell_refinement       HKL3000sm
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000sm
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINFGX
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.630
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15631
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.584
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       plate
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.500
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         9786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.500
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0967
_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)+(0.1331P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2870
_refine_ls_wR_factor_ref         0.3042
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6035
_reflns_number_total             9786
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04385a2.cif
_cod_data_source_block           2b(298k)(sqd)_sq
_cod_depositor_comments
'Adding full bibliography for 7715466--7715471.cif.'
_cod_original_cell_volume        1902.8(7)
_cod_database_code               7715469
_shelx_shelxl_version_number     2019/3
_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_min   0.940
_shelx_estimated_absorpt_t_max   0.980
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 0.65596(6) 0.55768(5) 0.76705(3) 0.0385(2) Uani 1 1 d . . . . .
Cl1 Cl 1.21992(15) 0.24398(14) 0.72327(11) 0.0746(4) Uani 1 1 d . . . . .
Cl2 Cl 1.05693(15) 0.62445(14) 0.64733(10) 0.0720(4) Uani 1 1 d . . . . .
Cl3 Cl 1.1316(2) 1.05990(16) 0.90841(15) 0.1012(6) Uani 1 1 d . . . . .
Cl4 Cl 1.02471(14) 0.66401(14) 1.00806(8) 0.0704(4) Uani 1 1 d . . . . .
N1 N 0.4888(4) 0.5499(3) 0.8223(2) 0.0465(9) Uani 1 1 d . . . . .
N2 N 0.6774(4) 0.4213(3) 0.8137(2) 0.0432(8) Uani 1 1 d . . . . .
N3 N 0.5127(4) 0.4914(3) 0.6598(2) 0.0422(8) Uani 1 1 d . . . . .
N4 N 0.6211(4) 0.6906(3) 0.7166(2) 0.0463(9) Uani 1 1 d . . . . .
O1 O 0.8121(3) 0.5548(3) 0.71604(19) 0.0484(7) Uani 1 1 d . . . . .
O2 O 0.7790(3) 0.6319(3) 0.86556(18) 0.0480(7) Uani 1 1 d . . . . .
C1 C 0.4749(4) 0.4613(4) 0.8640(3) 0.0468(10) Uani 1 1 d . . . . .
C2 C 0.3961(5) 0.6192(5) 0.8231(3) 0.0572(12) Uani 1 1 d . . . . .
H2 H 0.403748 0.678793 0.793209 0.069 Uiso 1 1 calc R U . . .
C3 C 0.2878(6) 0.6075(6) 0.8665(4) 0.0689(16) Uani 1 1 d . . . . .
H3 H 0.226457 0.659192 0.866916 0.083 Uiso 1 1 calc R U . . .
C4 C 0.2732(5) 0.5181(6) 0.9088(4) 0.0688(16) Uani 1 1 d . . . . .
H4 H 0.200821 0.508932 0.937761 0.083 Uiso 1 1 calc R U . . .
C5 C 0.3665(5) 0.4403(5) 0.9087(3) 0.0575(12) Uani 1 1 d . . . . .
C6 C 0.3647(6) 0.3462(6) 0.9523(4) 0.0708(16) Uani 1 1 d . . . . .
H6 H 0.296784 0.332183 0.983748 0.085 Uiso 1 1 calc R U . . .
C7 C 0.4591(6) 0.2783(5) 0.9484(4) 0.0661(14) Uani 1 1 d . . . . .
H7 H 0.455287 0.217241 0.977065 0.079 Uiso 1 1 calc R U . . .
C8 C 0.5663(6) 0.2964(5) 0.9017(3) 0.0622(14) Uani 1 1 d . . . . .
H8 H 0.630305 0.247116 0.899321 0.075 Uiso 1 1 calc R U . . .
C9 C 0.5744(4) 0.3878(4) 0.8598(3) 0.0455(10) Uani 1 1 d . . . . .
C10 C 0.7758(4) 0.3607(4) 0.8041(3) 0.0446(10) Uani 1 1 d . . . . .
H10 H 0.772292 0.294792 0.826489 0.054 Uiso 1 1 calc R U . . .
C11 C 0.8880(4) 0.3884(4) 0.7618(3) 0.0455(10) Uani 1 1 d . . . . .
C12 C 0.9851(5) 0.3140(4) 0.7613(3) 0.0488(10) Uani 1 1 d . . . . .
H12 H 0.972407 0.249911 0.785558 0.059 Uiso 1 1 calc R U . . .
C13 C 1.0994(5) 0.3361(5) 0.7247(3) 0.0543(11) Uani 1 1 d . . . . .
C14 C 1.1202(5) 0.4302(5) 0.6891(3) 0.0572(13) Uani 1 1 d . . . . .
H14 H 1.197661 0.444508 0.664408 0.069 Uiso 1 1 calc R U . . .
C15 C 1.0249(5) 0.5035(4) 0.6902(3) 0.0500(11) Uani 1 1 d . . . . .
C16 C 0.9032(4) 0.4842(4) 0.7234(2) 0.0432(9) Uani 1 1 d . . . . .
C17 C 0.4553(4) 0.5674(4) 0.6127(3) 0.0440(9) Uani 1 1 d . . . . .
C18 C 0.4718(5) 0.3883(4) 0.6321(3) 0.0475(10) Uani 1 1 d . . . . .
H18 H 0.511990 0.336794 0.664142 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3694(5) 0.3534(5) 0.5555(3) 0.0567(12) Uani 1 1 d . . . . .
H19 H 0.344811 0.280171 0.536678 0.068 Uiso 1 1 calc R U . . .
C20 C 0.3074(5) 0.4274(5) 0.5098(3) 0.0602(13) Uani 1 1 d . . . . .
H20 H 0.237440 0.404816 0.460106 0.072 Uiso 1 1 calc R U . . .
C21 C 0.3465(5) 0.5362(5) 0.5360(3) 0.0524(12) Uani 1 1 d . . . . .
C22 C 0.2903(6) 0.6209(6) 0.4927(3) 0.0649(15) Uani 1 1 d . . . . .
H22 H 0.218557 0.604524 0.443030 0.078 Uiso 1 1 calc R U . . .
C23 C 0.3396(6) 0.7244(6) 0.5227(3) 0.0668(15) Uani 1 1 d . . . . .
H23 H 0.299838 0.777995 0.492882 0.080 Uiso 1 1 calc R U . . .
C24 C 0.4484(6) 0.7561(5) 0.5970(3) 0.0591(13) Uani 1 1 d . . . . .
H24 H 0.480192 0.828765 0.615941 0.071 Uiso 1 1 calc R U . . .
C25 C 0.5070(5) 0.6759(4) 0.6413(3) 0.0473(10) Uani 1 1 d . . . . .
C26 C 0.7043(6) 0.7839(4) 0.7394(3) 0.0549(11) Uani 1 1 d . . . . .
H26 H 0.685680 0.840279 0.706785 0.066 Uiso 1 1 calc R U . . .
C27 C 0.8227(5) 0.8035(4) 0.8124(3) 0.0545(11) Uani 1 1 d . . . . .
C28 C 0.9103(6) 0.9079(5) 0.8251(4) 0.0659(14) Uani 1 1 d . . . . .
H28 H 0.888718 0.957883 0.786864 0.079 Uiso 1 1 calc R U . . .
C29 C 1.0264(7) 0.9343(5) 0.8939(4) 0.0720(15) Uani 1 1 d . . . . .
C30 C 1.0651(6) 0.8582(5) 0.9495(4) 0.0682(15) Uani 1 1 d . . . . .
H30 H 1.147315 0.874533 0.993733 0.082 Uiso 1 1 calc R U . . .
C31 C 0.9785(5) 0.7574(5) 0.9378(3) 0.0556(12) Uani 1 1 d . . . . .
C32 C 0.8565(5) 0.7263(4) 0.8703(3) 0.0481(10) Uani 1 1 d . . . . .
B1 B 0.6412(17) 0.1018(7) 0.6962(10) 0.136(5) Uani 1 1 d . . . . .
F1 F 0.5975(11) 0.0050(7) 0.6712(6) 0.209(2) Uani 1 1 d . . . . .
F2 F 0.6467(12) 0.1722(7) 0.6513(6) 0.209(2) Uani 1 1 d . . . . .
F3 F 0.5294(12) 0.1578(7) 0.7114(6) 0.209(2) Uani 1 1 d . . . . .
F4 F 0.7307(12) 0.1087(7) 0.7725(7) 0.209(2) 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 0.0020 0.0010 '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'
B B 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0050 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0090 0.0050 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0140 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1230 0.1260 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3241 0.6814 '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
O2 Fe1 O1 91.50(14) . . ?
O2 Fe1 N2 90.03(15) . . ?
O1 Fe1 N2 94.38(14) . . ?
O2 Fe1 N4 93.07(16) . . ?
O1 Fe1 N4 87.76(15) . . ?
N2 Fe1 N4 176.19(15) . . ?
O2 Fe1 N1 89.68(14) . . ?
O1 Fe1 N1 176.06(15) . . ?
N2 Fe1 N1 81.86(15) . . ?
N4 Fe1 N1 95.93(16) . . ?
O2 Fe1 N3 174.02(14) . . ?
O1 Fe1 N3 91.24(14) . . ?
N2 Fe1 N3 95.05(16) . . ?
N4 Fe1 N3 81.73(16) . . ?
N1 Fe1 N3 87.94(14) . . ?
C2 N1 C1 118.3(4) . . ?
C2 N1 Fe1 128.4(4) . . ?
C1 N1 Fe1 113.3(3) . . ?
C10 N2 C9 120.4(4) . . ?
C10 N2 Fe1 124.9(3) . . ?
C9 N2 Fe1 114.8(3) . . ?
C18 N3 C17 119.1(4) . . ?
C18 N3 Fe1 128.5(3) . . ?
C17 N3 Fe1 112.4(3) . . ?
C26 N4 C25 120.1(4) . . ?
C26 N4 Fe1 125.0(3) . . ?
C25 N4 Fe1 114.2(3) . . ?
C16 O1 Fe1 126.9(3) . . ?
C32 O2 Fe1 124.8(3) . . ?
N1 C1 C5 123.1(4) . . ?
N1 C1 C9 116.4(4) . . ?
C5 C1 C9 120.5(5) . . ?
N1 C2 C3 123.3(6) . . ?
N1 C2 H2 118.3 . . ?
C3 C2 H2 118.4 . . ?
C4 C3 C2 118.6(5) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 120.7(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C1 116.0(5) . . ?
C4 C5 C6 125.7(5) . . ?
C1 C5 C6 118.2(5) . . ?
C7 C6 C5 120.7(5) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 121.9(5) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C9 C8 C7 119.6(5) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C1 119.1(4) . . ?
C8 C9 N2 127.3(4) . . ?
C1 C9 N2 113.6(4) . . ?
N2 C10 C11 125.1(4) . . ?
N2 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
C12 C11 C16 121.0(4) . . ?
C12 C11 C10 115.9(4) . . ?
C16 C11 C10 123.2(4) . . ?
C13 C12 C11 119.7(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 Cl1 119.0(4) . . ?
C12 C13 Cl1 120.0(4) . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C16 122.8(5) . . ?
C14 C15 Cl2 118.3(4) . . ?
C16 C15 Cl2 118.9(4) . . ?
O1 C16 C15 118.6(4) . . ?
O1 C16 C11 125.0(4) . . ?
C15 C16 C11 116.3(4) . . ?
N3 C17 C25 117.8(4) . . ?
N3 C17 C21 120.8(4) . . ?
C25 C17 C21 121.4(4) . . ?
N3 C18 C19 122.3(5) . . ?
N3 C18 H18 118.8 . . ?
C19 C18 H18 118.8 . . ?
C20 C19 C18 119.2(5) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 125.6(5) . . ?
C20 C21 C17 117.7(4) . . ?
C22 C21 C17 116.7(5) . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 123.2(5) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C25 C24 C23 118.1(5) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C24 C25 C17 119.9(4) . . ?
C24 C25 N4 127.0(5) . . ?
C17 C25 N4 113.1(4) . . ?
N4 C26 C27 123.1(5) . . ?
N4 C26 H26 118.4 . . ?
C27 C26 H26 118.4 . . ?
C32 C27 C26 123.8(5) . . ?
C32 C27 C28 120.1(5) . . ?
C26 C27 C28 116.1(5) . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.6(5) . . ?
C28 C29 Cl3 119.8(5) . . ?
C30 C29 Cl3 119.5(5) . . ?
C31 C30 C29 119.0(5) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 123.2(5) . . ?
C30 C31 Cl4 119.0(4) . . ?
C32 C31 Cl4 117.9(4) . . ?
O2 C32 C31 119.2(4) . . ?
O2 C32 C27 124.0(4) . . ?
C31 C32 C27 116.8(5) . . ?
F2 B1 F1 124.4(15) . . ?
F2 B1 F4 122.2(12) . . ?
F1 B1 F4 108.6(10) . . ?
F2 B1 F3 78.7(8) . . ?
F1 B1 F3 112.6(13) . . ?
F4 B1 F3 102.5(12) . . ?
B1 F2 F3 56.4(8) . . ?
B1 F3 F2 44.9(7) . . ?
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 O2 1.873(3) . ?
Fe1 O1 1.882(3) . ?
Fe1 N2 1.942(4) . ?
Fe1 N4 1.950(4) . ?
Fe1 N1 2.014(3) . ?
Fe1 N3 2.019(4) . ?
Cl1 C13 1.737(5) . ?
Cl2 C15 1.741(5) . ?
Cl3 C29 1.726(6) . ?
Cl4 C31 1.733(6) . ?
N1 C2 1.322(6) . ?
N1 C1 1.356(6) . ?
N2 C10 1.314(5) . ?
N2 C9 1.421(5) . ?
N3 C18 1.318(6) . ?
N3 C17 1.364(6) . ?
N4 C26 1.305(7) . ?
N4 C25 1.434(5) . ?
O1 C16 1.313(5) . ?
O2 C32 1.301(6) . ?
C1 C5 1.416(6) . ?
C1 C9 1.418(6) . ?
C2 C3 1.390(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.405(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.427(9) . ?
C6 C7 1.327(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.427(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.383(7) . ?
C8 H8 0.9300 . ?
C10 C11 1.433(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.401(6) . ?
C11 C16 1.405(7) . ?
C12 C13 1.376(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(8) . ?
C14 C15 1.378(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.401(6) . ?
C17 C25 1.394(7) . ?
C17 C21 1.434(6) . ?
C18 C19 1.410(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.348(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.416(7) . ?
C22 C23 1.340(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.407(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(6) . ?
C24 H24 0.9300 . ?
C26 C27 1.431(7) . ?
C26 H26 0.9300 . ?
C27 C32 1.425(7) . ?
C27 C28 1.434(8) . ?
C28 C29 1.379(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.397(9) . ?
C30 C31 1.394(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.405(6) . ?
B1 F2 1.198(14) . ?
B1 F1 1.240(13) . ?
B1 F4 1.338(15) . ?
B1 F3 1.413(16) . ?
F2 F3 1.665(13) . ?
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
O2 Fe1 O1 C16 84.1(4) . . . . ?
N2 Fe1 O1 C16 -6.1(4) . . . . ?
N4 Fe1 O1 C16 177.1(4) . . . . ?
N3 Fe1 O1 C16 -101.2(4) . . . . ?
O1 Fe1 O2 C32 60.1(4) . . . . ?
N2 Fe1 O2 C32 154.5(4) . . . . ?
N4 Fe1 O2 C32 -27.7(4) . . . . ?
N1 Fe1 O2 C32 -123.7(4) . . . . ?
C2 N1 C1 C5 -0.5(7) . . . . ?
Fe1 N1 C1 C5 178.8(4) . . . . ?
C2 N1 C1 C9 178.6(4) . . . . ?
Fe1 N1 C1 C9 -2.1(5) . . . . ?
C1 N1 C2 C3 1.9(7) . . . . ?
Fe1 N1 C2 C3 -177.3(4) . . . . ?
N1 C2 C3 C4 -1.9(8) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C3 C4 C5 C1 0.8(8) . . . . ?
C3 C4 C5 C6 177.9(5) . . . . ?
N1 C1 C5 C4 -0.9(7) . . . . ?
C9 C1 C5 C4 -179.9(4) . . . . ?
N1 C1 C5 C6 -178.2(5) . . . . ?
C9 C1 C5 C6 2.8(7) . . . . ?
C4 C5 C6 C7 -179.4(6) . . . . ?
C1 C5 C6 C7 -2.4(8) . . . . ?
C5 C6 C7 C8 0.5(9) . . . . ?
C6 C7 C8 C9 0.9(9) . . . . ?
C7 C8 C9 C1 -0.4(8) . . . . ?
C7 C8 C9 N2 176.9(5) . . . . ?
N1 C1 C9 C8 179.5(4) . . . . ?
C5 C1 C9 C8 -1.5(7) . . . . ?
N1 C1 C9 N2 1.8(6) . . . . ?
C5 C1 C9 N2 -179.1(4) . . . . ?
C10 N2 C9 C8 3.1(7) . . . . ?
Fe1 N2 C9 C8 -178.0(4) . . . . ?
C10 N2 C9 C1 -179.5(4) . . . . ?
Fe1 N2 C9 C1 -0.6(5) . . . . ?
C9 N2 C10 C11 -177.5(4) . . . . ?
Fe1 N2 C10 C11 3.7(6) . . . . ?
N2 C10 C11 C12 177.7(4) . . . . ?
N2 C10 C11 C16 -1.6(7) . . . . ?
C16 C11 C12 C13 1.7(7) . . . . ?
C10 C11 C12 C13 -177.6(4) . . . . ?
C11 C12 C13 C14 0.3(8) . . . . ?
C11 C12 C13 Cl1 -179.6(4) . . . . ?
C12 C13 C14 C15 0.1(8) . . . . ?
Cl1 C13 C14 C15 -179.9(4) . . . . ?
C13 C14 C15 C16 -2.7(8) . . . . ?
C13 C14 C15 Cl2 178.0(4) . . . . ?
Fe1 O1 C16 C15 -171.2(3) . . . . ?
Fe1 O1 C16 C11 9.6(6) . . . . ?
C14 C15 C16 O1 -174.8(4) . . . . ?
Cl2 C15 C16 O1 4.5(6) . . . . ?
C14 C15 C16 C11 4.5(7) . . . . ?
Cl2 C15 C16 C11 -176.2(3) . . . . ?
C12 C11 C16 O1 175.2(4) . . . . ?
C10 C11 C16 O1 -5.5(7) . . . . ?
C12 C11 C16 C15 -4.0(6) . . . . ?
C10 C11 C16 C15 175.3(4) . . . . ?
C18 N3 C17 C25 -176.3(4) . . . . ?
Fe1 N3 C17 C25 3.4(4) . . . . ?
C18 N3 C17 C21 3.1(6) . . . . ?
Fe1 N3 C17 C21 -177.2(3) . . . . ?
C17 N3 C18 C19 -0.7(6) . . . . ?
Fe1 N3 C18 C19 179.7(3) . . . . ?
N3 C18 C19 C20 -2.0(7) . . . . ?
C18 C19 C20 C21 2.0(7) . . . . ?
C19 C20 C21 C22 179.1(5) . . . . ?
C19 C20 C21 C17 0.4(7) . . . . ?
N3 C17 C21 C20 -3.0(6) . . . . ?
C25 C17 C21 C20 176.4(4) . . . . ?
N3 C17 C21 C22 178.1(4) . . . . ?
C25 C17 C21 C22 -2.5(6) . . . . ?
C20 C21 C22 C23 -177.9(5) . . . . ?
C17 C21 C22 C23 0.9(7) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C22 C23 C24 C25 -0.1(8) . . . . ?
C23 C24 C25 C17 -1.5(7) . . . . ?
C23 C24 C25 N4 178.0(4) . . . . ?
N3 C17 C25 C24 -177.8(4) . . . . ?
C21 C17 C25 C24 2.8(6) . . . . ?
N3 C17 C25 N4 2.7(5) . . . . ?
C21 C17 C25 N4 -176.7(4) . . . . ?
C26 N4 C25 C24 -16.5(7) . . . . ?
Fe1 N4 C25 C24 172.8(4) . . . . ?
C26 N4 C25 C17 163.0(4) . . . . ?
Fe1 N4 C25 C17 -7.8(4) . . . . ?
C25 N4 C26 C27 -178.1(4) . . . . ?
Fe1 N4 C26 C27 -8.4(7) . . . . ?
N4 C26 C27 C32 -4.2(8) . . . . ?
N4 C26 C27 C28 175.3(5) . . . . ?
C32 C27 C28 C29 -0.7(8) . . . . ?
C26 C27 C28 C29 179.7(5) . . . . ?
C27 C28 C29 C30 3.4(9) . . . . ?
C27 C28 C29 Cl3 179.7(5) . . . . ?
C28 C29 C30 C31 -4.4(9) . . . . ?
Cl3 C29 C30 C31 179.3(4) . . . . ?
C29 C30 C31 C32 2.8(8) . . . . ?
C29 C30 C31 Cl4 -178.8(4) . . . . ?
Fe1 O2 C32 C31 -158.4(3) . . . . ?
Fe1 O2 C32 C27 24.1(6) . . . . ?
C30 C31 C32 O2 -177.8(5) . . . . ?
Cl4 C31 C32 O2 3.7(6) . . . . ?
C30 C31 C32 C27 -0.1(7) . . . . ?
Cl4 C31 C32 C27 -178.6(4) . . . . ?
C26 C27 C32 O2 -3.7(8) . . . . ?
C28 C27 C32 O2 176.7(5) . . . . ?
C26 C27 C32 C31 178.6(5) . . . . ?
C28 C27 C32 C31 -0.9(7) . . . . ?
F1 B1 F2 F3 109.8(18) . . . . ?
F4 B1 F2 F3 -97.7(15) . . . . ?
F1 B1 F3 F2 -122.7(17) . . . . ?
F4 B1 F3 F2 120.8(13) . . . . ?
