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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/7/71/54/7715467.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_7715467
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, N O3, H2 O'
_chemical_formula_sum            'C32 H20 Cl4 Fe N5 O6'
_chemical_formula_weight         768.18
_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   mixed
_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                108.20(3)
_cell_angle_beta                 98.16(3)
_cell_angle_gamma                96.48(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5590(19)
_cell_length_b                   11.905(2)
_cell_length_c                   15.101(3)
_cell_measurement_reflns_used    22291
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      0.40
_cell_volume                     1593.3(6)
_computing_cell_refinement       HKL3000sm
_computing_data_collection       'PAL ADSC Quatnrum-210 ADX Program'
_computing_data_reduction        HKL3000sm
_computing_molecular_graphics    ORTEP
_computing_publication_material  WINGX
_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 0.927
_diffrn_measured_fraction_theta_max 0.676
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.676
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12123
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.676
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.471
_diffrn_reflns_theta_min         1.799
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       needle
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       0.085(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6283
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0611
_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)+(0.1253P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1770
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4194
_reflns_number_total             6283
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04385a2.cif
_cod_data_source_block           1b(298K)
_cod_depositor_comments
'Adding full bibliography for 7715466--7715471.cif.'
_cod_original_cell_volume        1593.2(6)
_cod_database_code               7715467
_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   0.922
_shelx_estimated_absorpt_t_max   0.984
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 0.34008(5) 0.68328(4) 0.25982(3) 0.0482(2) Uani 1 1 d . . . . .
Cl1 Cl -0.05895(13) 0.26866(12) 0.43443(10) 0.0906(4) Uani 1 1 d . . . . .
Cl2 Cl 0.00033(12) 0.33276(10) 0.10350(7) 0.0799(4) Uani 1 1 d . . . . .
Cl3 Cl -0.20072(16) 0.99824(13) 0.08931(11) 0.1063(5) Uani 1 1 d . . . . .
Cl4 Cl -0.07389(12) 0.81215(12) 0.36724(8) 0.0836(4) Uani 1 1 d . . . . .
N1 N 0.4852(3) 0.8515(2) 0.34278(18) 0.0488(6) Uani 1 1 d . . . . .
N2 N 0.4028(3) 0.6635(2) 0.39195(18) 0.0482(6) Uani 1 1 d . . . . .
N3 N 0.5215(3) 0.6237(2) 0.20516(18) 0.0525(7) Uani 1 1 d . . . . .
N4 N 0.3297(3) 0.7328(2) 0.13486(18) 0.0522(7) Uani 1 1 d . . . . .
O1 O 0.2354(3) 0.5227(2) 0.21973(15) 0.0579(6) Uani 1 1 d . . . . .
O2 O 0.1729(3) 0.7539(2) 0.28142(17) 0.0607(6) Uani 1 1 d . . . . .
C1 C 0.5591(4) 0.8480(3) 0.4263(2) 0.0476(7) Uani 1 1 d . . . . .
C2 C 0.5159(4) 0.9469(3) 0.3175(2) 0.0538(8) Uani 1 1 d . . . . .
H2 H 0.466296 0.949093 0.260566 0.065 Uiso 1 1 calc R U . . .
C3 C 0.6213(4) 1.0454(3) 0.3742(3) 0.0622(9) Uani 1 1 d . . . . .
H3 H 0.638920 1.111928 0.355104 0.075 Uiso 1 1 calc R U . . .
C4 C 0.6965(4) 1.0433(3) 0.4557(3) 0.0592(9) Uani 1 1 d . . . . .
H4 H 0.766820 1.107970 0.492855 0.071 Uiso 1 1 calc R U . . .
C5 C 0.6681(4) 0.9418(3) 0.4851(2) 0.0530(8) Uani 1 1 d . . . . .
C6 C 0.7421(4) 0.9288(3) 0.5682(3) 0.0604(9) Uani 1 1 d . . . . .
H6 H 0.814700 0.989855 0.607797 0.073 Uiso 1 1 calc R U . . .
C7 C 0.7095(4) 0.8296(3) 0.5911(3) 0.0639(10) Uani 1 1 d . . . . .
H7 H 0.761627 0.821984 0.645185 0.077 Uiso 1 1 calc R U . . .
C8 C 0.5964(4) 0.7369(3) 0.5336(2) 0.0589(9) Uani 1 1 d . . . . .
H8 H 0.573572 0.669066 0.550226 0.071 Uiso 1 1 calc R U . . .
C9 C 0.5213(4) 0.7475(3) 0.4537(2) 0.0488(8) Uani 1 1 d . . . . .
C10 C 0.3269(4) 0.5925(3) 0.4243(2) 0.0532(8) Uani 1 1 d . . . . .
H10 H 0.351079 0.602331 0.488399 0.064 Uiso 1 1 calc R U . . .
C11 C 0.2099(4) 0.5012(3) 0.3690(2) 0.0538(8) Uani 1 1 d . . . . .
C12 C 0.1366(4) 0.4388(3) 0.4199(3) 0.0621(9) Uani 1 1 d . . . . .
H12 H 0.164648 0.459948 0.485327 0.075 Uiso 1 1 calc R U . . .
C13 C 0.0253(4) 0.3481(3) 0.3725(3) 0.0655(10) Uani 1 1 d . . . . .
C14 C -0.0175(4) 0.3151(3) 0.2750(3) 0.0663(10) Uani 1 1 d . . . . .
H14 H -0.094104 0.253395 0.243202 0.080 Uiso 1 1 calc R U . . .
C15 C 0.0544(4) 0.3746(3) 0.2259(3) 0.0583(9) Uani 1 1 d . . . . .
C16 C 0.1700(4) 0.4692(3) 0.2697(2) 0.0523(8) Uani 1 1 d . . . . .
C17 C 0.5426(4) 0.6456(3) 0.1237(2) 0.0532(8) Uani 1 1 d . . . . .
C18 C 0.6123(4) 0.5685(3) 0.2441(3) 0.0624(9) Uani 1 1 d . . . . .
H18 H 0.596920 0.553257 0.298978 0.075 Uiso 1 1 calc R U . . .
C19 C 0.7318(5) 0.5321(4) 0.2044(3) 0.0755(11) Uani 1 1 d . . . . .
H19 H 0.793949 0.493120 0.232778 0.091 Uiso 1 1 calc R U . . .
C20 C 0.7547(5) 0.5544(4) 0.1250(3) 0.0718(11) Uani 1 1 d . . . . .
H20 H 0.834891 0.532889 0.099732 0.086 Uiso 1 1 calc R U . . .
C21 C 0.6581(4) 0.6103(3) 0.0797(3) 0.0627(10) Uani 1 1 d . . . . .
C22 C 0.6720(5) 0.6326(4) -0.0050(3) 0.0728(12) Uani 1 1 d . . . . .
H22 H 0.747561 0.609585 -0.035242 0.087 Uiso 1 1 calc R U . . .
C23 C 0.5759(5) 0.6871(4) -0.0417(3) 0.0766(12) Uani 1 1 d . . . . .
H23 H 0.586575 0.701658 -0.097609 0.092 Uiso 1 1 calc R U . . .
C24 C 0.4599(5) 0.7232(4) 0.0005(3) 0.0667(10) Uani 1 1 d . . . . .
H24 H 0.395003 0.760614 -0.027286 0.080 Uiso 1 1 calc R U . . .
C25 C 0.4422(4) 0.7026(3) 0.0842(2) 0.0544(8) Uani 1 1 d . . . . .
C26 C 0.2375(4) 0.7938(3) 0.1093(2) 0.0564(9) Uani 1 1 d . . . . .
H26 H 0.249232 0.816990 0.057055 0.068 Uiso 1 1 calc R U . . .
C27 C 0.1193(4) 0.8289(3) 0.1537(2) 0.0570(9) Uani 1 1 d . . . . .
C28 C 0.0302(4) 0.8915(4) 0.1093(3) 0.0675(10) Uani 1 1 d . . . . .
H28 H 0.052111 0.909304 0.056608 0.081 Uiso 1 1 calc R U . . .
C29 C -0.0888(5) 0.9253(4) 0.1454(3) 0.0767(12) Uani 1 1 d . . . . .
C30 C -0.1218(5) 0.9005(4) 0.2236(3) 0.0762(12) Uani 1 1 d . . . . .
H30 H -0.203061 0.923207 0.246783 0.091 Uiso 1 1 calc R U . . .
C31 C -0.0343(4) 0.8419(4) 0.2673(3) 0.0660(10) Uani 1 1 d . . . . .
C32 C 0.0897(4) 0.8048(3) 0.2345(2) 0.0563(9) Uani 1 1 d . . . . .
N5 N 0.5659(6) 0.3089(4) 0.2849(3) 0.0905(12) Uani 1 1 d . . . . .
O3 O 0.6354(6) 0.3865(4) 0.3537(3) 0.1427(19) Uani 1 1 d . . . . .
O4 O 0.6239(5) 0.2391(5) 0.2282(4) 0.1342(16) Uani 1 1 d . . . . .
O5 O 0.4352(5) 0.2990(6) 0.2671(3) 0.157(2) Uani 1 1 d . . . . .
O6 O 0.4266(7) 0.0203(4) 0.1111(5) 0.167(2) Uani 1 1 d D . . . .
H6A H 0.358(8) 0.062(8) 0.138(8) 0.250 Uiso 1 1 d D U . . .
H6B H 0.494(8) 0.066(7) 0.093(7) 0.250 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0063 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0112 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1453 0.1556 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3456 0.8258 '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 93.03(11) . . ?
O2 Fe1 N2 99.79(11) . . ?
O1 Fe1 N2 86.75(10) . . ?
O2 Fe1 N3 164.47(11) . . ?
O1 Fe1 N3 92.54(11) . . ?
N2 Fe1 N3 94.99(11) . . ?
O2 Fe1 N4 87.65(11) . . ?
O1 Fe1 N4 105.99(10) . . ?
N2 Fe1 N4 164.99(11) . . ?
N3 Fe1 N4 76.88(11) . . ?
O2 Fe1 N1 92.83(11) . . ?
O1 Fe1 N1 162.56(11) . . ?
N2 Fe1 N1 76.08(10) . . ?
N3 Fe1 N1 86.08(11) . . ?
N4 Fe1 N1 90.65(11) . . ?
C2 N1 C1 118.9(3) . . ?
C2 N1 Fe1 127.7(2) . . ?
C1 N1 Fe1 113.1(2) . . ?
C10 N2 C9 119.5(3) . . ?
C10 N2 Fe1 123.4(2) . . ?
C9 N2 Fe1 116.2(2) . . ?
C18 N3 C17 119.5(3) . . ?
C18 N3 Fe1 124.7(2) . . ?
C17 N3 Fe1 115.8(2) . . ?
C26 N4 C25 120.8(3) . . ?
C26 N4 Fe1 124.5(2) . . ?
C25 N4 Fe1 114.4(2) . . ?
C16 O1 Fe1 128.4(2) . . ?
C32 O2 Fe1 133.8(2) . . ?
N1 C1 C5 122.0(3) . . ?
N1 C1 C9 118.1(3) . . ?
C5 C1 C9 119.9(3) . . ?
N1 C2 C3 122.0(3) . . ?
N1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C1 C5 C6 118.2(3) . . ?
C1 C5 C4 117.2(3) . . ?
C6 C5 C4 124.6(3) . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C1 120.3(3) . . ?
C8 C9 N2 125.4(3) . . ?
C1 C9 N2 114.3(3) . . ?
N2 C10 C11 125.0(3) . . ?
N2 C10 H10 117.5 . . ?
C11 C10 H10 117.5 . . ?
C16 C11 C10 123.4(3) . . ?
C16 C11 C12 120.9(3) . . ?
C10 C11 C12 115.6(3) . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 Cl1 119.4(3) . . ?
C14 C13 Cl1 119.6(3) . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 123.2(3) . . ?
C14 C15 Cl2 119.1(3) . . ?
C16 C15 Cl2 117.7(3) . . ?
O1 C16 C15 120.9(3) . . ?
O1 C16 C11 123.1(3) . . ?
C15 C16 C11 116.0(3) . . ?
N3 C17 C25 117.4(3) . . ?
N3 C17 C21 121.7(4) . . ?
C25 C17 C21 120.9(3) . . ?
N3 C18 C19 121.8(4) . . ?
N3 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 119.2(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 120.8(4) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C17 119.0(4) . . ?
C22 C21 C20 124.0(4) . . ?
C17 C21 C20 116.9(4) . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 122.7(4) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C17 118.3(3) . . ?
C24 C25 N4 126.2(4) . . ?
C17 C25 N4 115.5(3) . . ?
N4 C26 C27 126.2(3) . . ?
N4 C26 H26 116.9 . . ?
C27 C26 H26 116.9 . . ?
C32 C27 C28 120.9(4) . . ?
C32 C27 C26 124.0(4) . . ?
C28 C27 C26 115.1(4) . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 Cl3 119.6(4) . . ?
C28 C29 Cl3 119.3(4) . . ?
C29 C30 C31 119.7(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 122.3(4) . . ?
C30 C31 Cl4 119.9(3) . . ?
C32 C31 Cl4 117.7(3) . . ?
O2 C32 C27 123.3(3) . . ?
O2 C32 C31 119.8(4) . . ?
C27 C32 C31 116.9(4) . . ?
O3 N5 O5 120.8(7) . . ?
O3 N5 O4 121.3(6) . . ?
O5 N5 O4 117.9(5) . . ?
H6A O6 H6B 114(3) . . ?
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 1.910(3) . ?
Fe1 O1 1.923(2) . ?
Fe1 N2 2.093(3) . ?
Fe1 N3 2.124(3) . ?
Fe1 N4 2.138(3) . ?
Fe1 N1 2.194(3) . ?
Cl1 C13 1.735(4) . ?
Cl2 C15 1.740(4) . ?
Cl3 C29 1.740(5) . ?
Cl4 C31 1.735(5) . ?
N1 C2 1.324(4) . ?
N1 C1 1.371(4) . ?
N2 C10 1.303(4) . ?
N2 C9 1.420(4) . ?
N3 C18 1.325(5) . ?
N3 C17 1.372(4) . ?
N4 C26 1.295(5) . ?
N4 C25 1.421(4) . ?
O1 C16 1.308(4) . ?
O2 C32 1.311(5) . ?
C1 C5 1.405(4) . ?
C1 C9 1.411(5) . ?
C2 C3 1.408(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.344(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.423(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.411(5) . ?
C6 C7 1.347(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.417(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.361(5) . ?
C8 H8 0.9300 . ?
C10 C11 1.423(5) . ?
C10 H10 0.9300 . ?
C11 C16 1.409(5) . ?
C11 C12 1.423(5) . ?
C12 C13 1.361(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(6) . ?
C14 C15 1.373(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.405(5) . ?
C17 C25 1.405(5) . ?
C17 C21 1.405(5) . ?
C18 C19 1.412(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.348(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.418(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.405(6) . ?
C22 C23 1.337(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.399(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.390(5) . ?
C24 H24 0.9300 . ?
C26 C27 1.431(5) . ?
C26 H26 0.9300 . ?
C27 C32 1.395(5) . ?
C27 C28 1.422(6) . ?
C28 C29 1.377(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(7) . ?
C30 C31 1.373(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.412(5) . ?
N5 O3 1.200(5) . ?
N5 O5 1.224(6) . ?
N5 O4 1.235(6) . ?
O6 H6A 0.926(10) . ?
O6 H6B 0.923(10) . ?
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
C2 N1 C1 C5 -1.1(5) . . . . ?
Fe1 N1 C1 C5 173.3(2) . . . . ?
C2 N1 C1 C9 177.7(3) . . . . ?
Fe1 N1 C1 C9 -7.9(4) . . . . ?
C1 N1 C2 C3 -0.5(5) . . . . ?
Fe1 N1 C2 C3 -174.0(3) . . . . ?
N1 C2 C3 C4 1.4(6) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
N1 C1 C5 C6 -177.8(3) . . . . ?
C9 C1 C5 C6 3.4(5) . . . . ?
N1 C1 C5 C4 1.7(5) . . . . ?
C9 C1 C5 C4 -177.0(3) . . . . ?
C3 C4 C5 C1 -0.8(5) . . . . ?
C3 C4 C5 C6 178.7(4) . . . . ?
C1 C5 C6 C7 -0.2(5) . . . . ?
C4 C5 C6 C7 -179.7(4) . . . . ?
C5 C6 C7 C8 -1.9(6) . . . . ?
C6 C7 C8 C9 0.8(6) . . . . ?
C7 C8 C9 C1 2.4(5) . . . . ?
C7 C8 C9 N2 -177.6(3) . . . . ?
N1 C1 C9 C8 176.6(3) . . . . ?
C5 C1 C9 C8 -4.6(5) . . . . ?
N1 C1 C9 N2 -3.3(4) . . . . ?
C5 C1 C9 N2 175.5(3) . . . . ?
C10 N2 C9 C8 24.2(5) . . . . ?
Fe1 N2 C9 C8 -166.2(3) . . . . ?
C10 N2 C9 C1 -155.8(3) . . . . ?
Fe1 N2 C9 C1 13.7(4) . . . . ?
C9 N2 C10 C11 -177.1(3) . . . . ?
Fe1 N2 C10 C11 14.2(5) . . . . ?
N2 C10 C11 C16 6.0(6) . . . . ?
N2 C10 C11 C12 -176.4(4) . . . . ?
C16 C11 C12 C13 -0.9(6) . . . . ?
C10 C11 C12 C13 -178.5(4) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C11 C12 C13 Cl1 177.5(3) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
Cl1 C13 C14 C15 -176.8(3) . . . . ?
C13 C14 C15 C16 -0.6(6) . . . . ?
C13 C14 C15 Cl2 179.9(3) . . . . ?
Fe1 O1 C16 C15 154.2(3) . . . . ?
Fe1 O1 C16 C11 -26.1(5) . . . . ?
C14 C15 C16 O1 179.7(4) . . . . ?
Cl2 C15 C16 O1 -0.8(5) . . . . ?
C14 C15 C16 C11 0.0(5) . . . . ?
Cl2 C15 C16 C11 179.5(3) . . . . ?
C10 C11 C16 O1 -1.5(6) . . . . ?
C12 C11 C16 O1 -179.0(3) . . . . ?
C10 C11 C16 C15 178.2(3) . . . . ?
C12 C11 C16 C15 0.7(5) . . . . ?
C18 N3 C17 C25 179.0(3) . . . . ?
Fe1 N3 C17 C25 -1.0(4) . . . . ?
C18 N3 C17 C21 0.4(5) . . . . ?
Fe1 N3 C17 C21 -179.6(2) . . . . ?
C17 N3 C18 C19 0.6(6) . . . . ?
Fe1 N3 C18 C19 -179.4(3) . . . . ?
N3 C18 C19 C20 0.3(7) . . . . ?
C18 C19 C20 C21 -2.0(7) . . . . ?
N3 C17 C21 C22 178.4(3) . . . . ?
C25 C17 C21 C22 -0.1(5) . . . . ?
N3 C17 C21 C20 -2.0(5) . . . . ?
C25 C17 C21 C20 179.4(3) . . . . ?
C19 C20 C21 C22 -177.7(4) . . . . ?
C19 C20 C21 C17 2.8(6) . . . . ?
C17 C21 C22 C23 0.2(6) . . . . ?
C20 C21 C22 C23 -179.3(4) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C23 C24 C25 C17 -0.1(5) . . . . ?
C23 C24 C25 N4 -179.3(3) . . . . ?
N3 C17 C25 C24 -178.6(3) . . . . ?
C21 C17 C25 C24 0.0(5) . . . . ?
N3 C17 C25 N4 0.8(4) . . . . ?
C21 C17 C25 N4 179.4(3) . . . . ?
C26 N4 C25 C24 -6.1(5) . . . . ?
Fe1 N4 C25 C24 179.1(3) . . . . ?
C26 N4 C25 C17 174.6(3) . . . . ?
Fe1 N4 C25 C17 -0.2(4) . . . . ?
C25 N4 C26 C27 179.5(3) . . . . ?
Fe1 N4 C26 C27 -6.3(5) . . . . ?
N4 C26 C27 C32 2.2(6) . . . . ?
N4 C26 C27 C28 -177.5(3) . . . . ?
C32 C27 C28 C29 -1.9(5) . . . . ?
C26 C27 C28 C29 177.9(3) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C27 C28 C29 Cl3 -178.3(3) . . . . ?
C28 C29 C30 C31 0.6(7) . . . . ?
Cl3 C29 C30 C31 179.4(3) . . . . ?
C29 C30 C31 C32 -0.4(6) . . . . ?
C29 C30 C31 Cl4 179.0(3) . . . . ?
Fe1 O2 C32 C27 -6.6(5) . . . . ?
Fe1 O2 C32 C31 175.7(2) . . . . ?
C28 C27 C32 O2 -175.8(3) . . . . ?
C26 C27 C32 O2 4.5(6) . . . . ?
C28 C27 C32 C31 2.0(5) . . . . ?
C26 C27 C32 C31 -177.7(3) . . . . ?
C30 C31 C32 O2 177.0(3) . . . . ?
Cl4 C31 C32 O2 -2.5(5) . . . . ?
C30 C31 C32 C27 -0.9(5) . . . . ?
Cl4 C31 C32 C27 179.6(3) . . . . ?
