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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/7/71/54/7715466.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_7715466
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                105.08(3)
_cell_angle_beta                 100.34(3)
_cell_angle_gamma                94.92(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4930(19)
_cell_length_b                   11.327(2)
_cell_length_c                   15.069(3)
_cell_measurement_reflns_used    27459
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      0.40
_cell_volume                     1524.1(6)
_computing_cell_refinement       HKL3000sm
_computing_data_collection       'PAL ADSC Quantum-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      100(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'ADSC Q210 CCD area detertor'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            14642
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.491
_diffrn_reflns_theta_min         1.852
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.674
_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         1.614
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.094(7)
_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   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         7484
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1568P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5520
_reflns_number_total             7484
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04385a2.cif
_cod_data_source_block           1a(100K)
_cod_depositor_comments
'Adding full bibliography for 7715466--7715471.cif.'
_cod_database_code               7715466
_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   0.918
_shelx_estimated_absorpt_t_max   0.983
_exptl_absorpt_special_details
;
Since the Pohang Accelerator Laboratory goniostat has only one omega-axis,
diffrn_measured_fraction_theta_full is not fully covered as 0.932, especially
for the low symmetry such as a triclinic system. As this is an inherent
problem, other command and option were not helpful to
improve the completeness.
;
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 0.34796(5) 0.70663(4) 0.25377(3) 0.03948(18) Uani 1 1 d . . . . .
Cl1 Cl -0.06420(10) 0.24184(10) 0.38028(7) 0.0652(3) Uani 1 1 d . . . . .
Cl2 Cl 0.01135(9) 0.36824(8) 0.06959(6) 0.0521(2) Uani 1 1 d . . . . .
Cl3 Cl -0.28147(10) 0.98956(9) 0.12216(7) 0.0573(3) Uani 1 1 d . . . . .
Cl4 Cl -0.05023(9) 0.79162(8) 0.39416(5) 0.0506(2) Uani 1 1 d . . . . .
N1 N 0.4762(3) 0.8648(2) 0.32275(17) 0.0403(5) Uani 1 1 d . . . . .
N2 N 0.4022(3) 0.6701(2) 0.37168(17) 0.0387(5) Uani 1 1 d . . . . .
N3 N 0.5162(3) 0.6500(2) 0.20309(17) 0.0414(6) Uani 1 1 d . . . . .
N4 N 0.3031(3) 0.7533(2) 0.13793(17) 0.0420(6) Uani 1 1 d . . . . .
O1 O 0.2393(2) 0.5505(2) 0.19618(14) 0.0437(5) Uani 1 1 d . . . . .
O2 O 0.1882(2) 0.7671(2) 0.29896(14) 0.0429(5) Uani 1 1 d . . . . .
C1 C 0.5526(3) 0.8595(3) 0.4077(2) 0.0408(6) Uani 1 1 d . . . . .
C2 C 0.4984(3) 0.9665(3) 0.2964(2) 0.0437(7) Uani 1 1 d . . . . .
H2 H 0.444660 0.970303 0.237866 0.052 Uiso 1 1 calc R U . . .
C3 C 0.5981(4) 1.0685(3) 0.3518(2) 0.0479(7) Uani 1 1 d . . . . .
H3 H 0.610517 1.140398 0.331198 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6782(4) 1.0643(3) 0.4362(2) 0.0463(7) Uani 1 1 d . . . . .
H4 H 0.746647 1.132989 0.474040 0.056 Uiso 1 1 calc R U . . .
C5 C 0.6580(3) 0.9570(3) 0.4664(2) 0.0446(7) Uani 1 1 d . . . . .
C6 C 0.7354(4) 0.9410(3) 0.5514(2) 0.0468(7) Uani 1 1 d . . . . .
H6 H 0.807604 1.004859 0.592076 0.056 Uiso 1 1 calc R U . . .
C7 C 0.7061(4) 0.8334(3) 0.5749(2) 0.0486(7) Uani 1 1 d . . . . .
H7 H 0.759219 0.823699 0.631694 0.058 Uiso 1 1 calc R U . . .
C8 C 0.5990(4) 0.7370(3) 0.5164(2) 0.0457(7) Uani 1 1 d . . . . .
H8 H 0.581032 0.662747 0.533154 0.055 Uiso 1 1 calc R U . . .
C9 C 0.5211(3) 0.7518(3) 0.4352(2) 0.0420(6) Uani 1 1 d . . . . .
C10 C 0.3293(3) 0.5907(3) 0.4002(2) 0.0440(7) Uani 1 1 d . . . . .
H10 H 0.356887 0.589503 0.463674 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2083(3) 0.5041(3) 0.3400(2) 0.0446(7) Uani 1 1 d . . . . .
C12 C 0.1333(4) 0.4296(3) 0.3825(2) 0.0501(7) Uani 1 1 d . . . . .
H12 H 0.157711 0.442524 0.448608 0.060 Uiso 1 1 calc R U . . .
C13 C 0.0245(4) 0.3378(3) 0.3281(3) 0.0518(8) Uani 1 1 d . . . . .
C14 C -0.0146(4) 0.3181(3) 0.2315(3) 0.0502(8) Uani 1 1 d . . . . .
H14 H -0.090991 0.255334 0.194562 0.060 Uiso 1 1 calc R U . . .
C15 C 0.0604(3) 0.3920(3) 0.1901(2) 0.0462(7) Uani 1 1 d . . . . .
C16 C 0.1745(3) 0.4874(3) 0.2422(2) 0.0414(6) Uani 1 1 d . . . . .
C17 C 0.5177(4) 0.6682(3) 0.1169(2) 0.0441(7) Uani 1 1 d . . . . .
C18 C 0.6225(4) 0.5964(3) 0.2418(2) 0.0453(7) Uani 1 1 d . . . . .
H18 H 0.621814 0.583033 0.301396 0.054 Uiso 1 1 calc R U . . .
C19 C 0.7343(4) 0.5597(3) 0.1961(2) 0.0489(7) Uani 1 1 d . . . . .
H19 H 0.809056 0.523085 0.225395 0.059 Uiso 1 1 calc R U . . .
C20 C 0.7366(4) 0.5760(3) 0.1107(2) 0.0504(8) Uani 1 1 d . . . . .
H20 H 0.812629 0.550794 0.080108 0.061 Uiso 1 1 calc R U . . .
C21 C 0.6251(4) 0.6311(3) 0.0664(2) 0.0489(7) Uani 1 1 d . . . . .
C22 C 0.6137(4) 0.6483(3) -0.0236(2) 0.0518(8) Uani 1 1 d . . . . .
H22 H 0.684353 0.622792 -0.059153 0.062 Uiso 1 1 calc R U . . .
C23 C 0.5028(4) 0.7009(3) -0.0598(2) 0.0528(8) Uani 1 1 d . . . . .
H23 H 0.496862 0.711814 -0.120731 0.063 Uiso 1 1 calc R U . . .
C24 C 0.3964(4) 0.7397(3) -0.0094(2) 0.0487(7) Uani 1 1 d . . . . .
H24 H 0.319785 0.776737 -0.036191 0.058 Uiso 1 1 calc R U . . .
C25 C 0.4028(4) 0.7242(3) 0.0791(2) 0.0455(7) Uani 1 1 d . . . . .
C26 C 0.1971(3) 0.8129(3) 0.1157(2) 0.0439(7) Uani 1 1 d . . . . .
H26 H 0.193990 0.841300 0.061481 0.053 Uiso 1 1 calc R U . . .
C27 C 0.0847(4) 0.8389(3) 0.1671(2) 0.0444(7) Uani 1 1 d . . . . .
C28 C -0.0283(4) 0.8964(3) 0.1272(2) 0.0480(7) Uani 1 1 d . . . . .
H28 H -0.024635 0.918636 0.070956 0.058 Uiso 1 1 calc R U . . .
C29 C -0.1414(4) 0.9194(3) 0.1699(2) 0.0488(7) Uani 1 1 d . . . . .
C30 C -0.1494(4) 0.8860(3) 0.2520(2) 0.0485(7) Uani 1 1 d . . . . .
H30 H -0.230531 0.900502 0.280099 0.058 Uiso 1 1 calc R U . . .
C31 C -0.0400(4) 0.8323(3) 0.2922(2) 0.0455(7) Uani 1 1 d . . . . .
C32 C 0.0845(3) 0.8099(3) 0.2522(2) 0.0429(7) Uani 1 1 d . . . . .
N5 N 0.5483(4) 0.3565(3) 0.3150(2) 0.0559(7) Uani 1 1 d . . . . .
O3 O 0.5753(3) 0.4428(2) 0.38903(17) 0.0642(7) Uani 1 1 d . . . . .
O4 O 0.6446(3) 0.3229(3) 0.27270(19) 0.0635(7) Uani 1 1 d . . . . .
O5 O 0.4191(3) 0.3022(3) 0.28251(18) 0.0627(7) Uani 1 1 d . . . . .
O6 O 0.3175(4) 0.0804(3) 0.1326(2) 0.0808(9) Uani 1 1 d D . . . .
H6A H 0.345(5) 0.145(4) 0.187(2) 0.121 Uiso 1 1 d D U . . .
H6B H 0.233(4) 0.090(5) 0.095(3) 0.121 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
O1 Fe1 O2 90.81(10) . . ?
O1 Fe1 N2 92.65(10) . . ?
O2 Fe1 N2 86.20(10) . . ?
O1 Fe1 N4 91.15(10) . . ?
O2 Fe1 N4 94.60(11) . . ?
N2 Fe1 N4 176.10(10) . . ?
O1 Fe1 N3 90.83(10) . . ?
O2 Fe1 N3 177.04(10) . . ?
N2 Fe1 N3 96.18(11) . . ?
N4 Fe1 N3 82.91(11) . . ?
O1 Fe1 N1 174.38(11) . . ?
O2 Fe1 N1 91.79(10) . . ?
N2 Fe1 N1 82.55(11) . . ?
N4 Fe1 N1 93.60(11) . . ?
N3 Fe1 N1 86.79(11) . . ?
C2 N1 C1 119.0(3) . . ?
C2 N1 Fe1 129.4(2) . . ?
C1 N1 Fe1 111.6(2) . . ?
C10 N2 C9 119.6(3) . . ?
C10 N2 Fe1 125.4(2) . . ?
C9 N2 Fe1 114.4(2) . . ?
C18 N3 C17 118.9(3) . . ?
C18 N3 Fe1 128.2(2) . . ?
C17 N3 Fe1 112.9(2) . . ?
C26 N4 C25 120.7(3) . . ?
C26 N4 Fe1 125.1(2) . . ?
C25 N4 Fe1 114.0(2) . . ?
C16 O1 Fe1 122.94(19) . . ?
C32 O2 Fe1 125.7(2) . . ?
N1 C1 C5 122.2(3) . . ?
N1 C1 C9 117.3(3) . . ?
C5 C1 C9 120.5(3) . . ?
N1 C2 C3 122.3(3) . . ?
N1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C1 C5 C4 117.1(3) . . ?
C1 C5 C6 118.1(3) . . ?
C4 C5 C6 124.8(3) . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C1 120.4(3) . . ?
C8 C9 N2 127.4(3) . . ?
C1 C9 N2 112.1(3) . . ?
N2 C10 C11 123.0(3) . . ?
N2 C10 H10 118.5 . . ?
C11 C10 H10 118.5 . . ?
C12 C11 C16 121.5(3) . . ?
C12 C11 C10 116.5(3) . . ?
C16 C11 C10 121.8(3) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 Cl1 119.7(3) . . ?
C14 C13 Cl1 119.0(3) . . ?
C15 C14 C13 118.6(3) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 122.9(3) . . ?
C14 C15 Cl2 118.7(2) . . ?
C16 C15 Cl2 118.4(3) . . ?
O1 C16 C11 126.0(3) . . ?
O1 C16 C15 118.0(3) . . ?
C11 C16 C15 116.0(3) . . ?
N3 C17 C21 122.6(3) . . ?
N3 C17 C25 116.6(3) . . ?
C21 C17 C25 120.8(3) . . ?
N3 C18 C19 121.4(3) . . ?
N3 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C17 118.5(3) . . ?
C22 C21 C20 124.9(3) . . ?
C17 C21 C20 116.5(3) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 121.4(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 N4 127.7(3) . . ?
C24 C25 C17 118.7(3) . . ?
N4 C25 C17 113.5(3) . . ?
N4 C26 C27 124.9(3) . . ?
N4 C26 H26 117.6 . . ?
C27 C26 H26 117.6 . . ?
C32 C27 C28 121.1(3) . . ?
C32 C27 C26 122.5(3) . . ?
C28 C27 C26 116.4(3) . . ?
C29 C28 C27 119.7(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.9(3) . . ?
C28 C29 Cl3 120.5(3) . . ?
C30 C29 Cl3 118.6(3) . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 121.5(3) . . ?
C30 C31 Cl4 119.9(3) . . ?
C32 C31 Cl4 118.6(3) . . ?
O2 C32 C27 126.1(3) . . ?
O2 C32 C31 117.3(3) . . ?
C27 C32 C31 116.6(3) . . ?
O4 N5 O3 121.2(3) . . ?
O4 N5 O5 119.6(3) . . ?
O3 N5 O5 119.2(3) . . ?
H6A O6 H6B 112(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1 1.874(2) . ?
Fe1 O2 1.881(2) . ?
Fe1 N2 1.919(3) . ?
Fe1 N4 1.939(3) . ?
Fe1 N3 1.976(3) . ?
Fe1 N1 1.994(3) . ?
Cl1 C13 1.742(4) . ?
Cl2 C15 1.734(3) . ?
Cl3 C29 1.747(4) . ?
Cl4 C31 1.731(3) . ?
N1 C2 1.325(4) . ?
N1 C1 1.372(4) . ?
N2 C10 1.293(4) . ?
N2 C9 1.420(4) . ?
N3 C18 1.343(4) . ?
N3 C17 1.369(4) . ?
N4 C26 1.301(4) . ?
N4 C25 1.412(4) . ?
O1 C16 1.305(4) . ?
O2 C32 1.309(4) . ?
C1 C5 1.409(4) . ?
C1 C9 1.413(4) . ?
C2 C3 1.398(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.420(5) . ?
C6 C7 1.375(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.411(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(4) . ?
C8 H8 0.9500 . ?
C10 C11 1.441(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(5) . ?
C11 C16 1.409(4) . ?
C12 C13 1.374(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C14 C15 1.388(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.417(4) . ?
C17 C21 1.407(5) . ?
C17 C25 1.414(5) . ?
C18 C19 1.401(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.351(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.425(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(5) . ?
C22 C23 1.354(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.403(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(5) . ?
C24 H24 0.9500 . ?
C26 C27 1.433(5) . ?
C26 H26 0.9500 . ?
C27 C32 1.405(5) . ?
C27 C28 1.425(5) . ?
C28 C29 1.358(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(5) . ?
C30 C31 1.375(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.432(4) . ?
N5 O4 1.237(4) . ?
N5 O3 1.246(4) . ?
N5 O5 1.273(4) . ?
O6 H6A 0.926(10) . ?
O6 H6B 0.927(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
O2 Fe1 O1 C16 -56.3(3) . . . . ?
N2 Fe1 O1 C16 30.0(3) . . . . ?
N4 Fe1 O1 C16 -150.9(3) . . . . ?
N3 Fe1 O1 C16 126.2(3) . . . . ?
O1 Fe1 O2 C32 -84.7(2) . . . . ?
N2 Fe1 O2 C32 -177.3(2) . . . . ?
N4 Fe1 O2 C32 6.5(2) . . . . ?
N1 Fe1 O2 C32 100.3(2) . . . . ?
C2 N1 C1 C5 -2.4(4) . . . . ?
Fe1 N1 C1 C5 175.5(2) . . . . ?
C2 N1 C1 C9 177.1(3) . . . . ?
Fe1 N1 C1 C9 -5.0(3) . . . . ?
C1 N1 C2 C3 0.6(5) . . . . ?
Fe1 N1 C2 C3 -176.8(2) . . . . ?
N1 C2 C3 C4 0.8(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
N1 C1 C5 C4 2.7(4) . . . . ?
C9 C1 C5 C4 -176.8(3) . . . . ?
N1 C1 C5 C6 -177.7(3) . . . . ?
C9 C1 C5 C6 2.8(5) . . . . ?
C3 C4 C5 C1 -1.2(5) . . . . ?
C3 C4 C5 C6 179.1(3) . . . . ?
C1 C5 C6 C7 -0.5(5) . . . . ?
C4 C5 C6 C7 179.1(3) . . . . ?
C5 C6 C7 C8 -0.5(5) . . . . ?
C6 C7 C8 C9 -1.0(5) . . . . ?
C7 C8 C9 C1 3.3(5) . . . . ?
C7 C8 C9 N2 -174.6(3) . . . . ?
N1 C1 C9 C8 176.2(3) . . . . ?
C5 C1 C9 C8 -4.3(5) . . . . ?
N1 C1 C9 N2 -5.6(4) . . . . ?
C5 C1 C9 N2 173.9(3) . . . . ?
C10 N2 C9 C8 21.0(5) . . . . ?
Fe1 N2 C9 C8 -167.8(3) . . . . ?
C10 N2 C9 C1 -157.1(3) . . . . ?
Fe1 N2 C9 C1 14.1(3) . . . . ?
C9 N2 C10 C11 -179.4(3) . . . . ?
Fe1 N2 C10 C11 10.4(4) . . . . ?
N2 C10 C11 C12 -175.6(3) . . . . ?
N2 C10 C11 C16 9.7(5) . . . . ?
C16 C11 C12 C13 0.2(5) . . . . ?
C10 C11 C12 C13 -174.6(3) . . . . ?
C11 C12 C13 C14 -0.9(6) . . . . ?
C11 C12 C13 Cl1 177.7(3) . . . . ?
C12 C13 C14 C15 1.0(6) . . . . ?
Cl1 C13 C14 C15 -177.6(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C13 C14 C15 Cl2 -179.6(3) . . . . ?
Fe1 O1 C16 C11 -20.6(5) . . . . ?
Fe1 O1 C16 C15 160.2(2) . . . . ?
C12 C11 C16 O1 -178.8(3) . . . . ?
C10 C11 C16 O1 -4.4(5) . . . . ?
C12 C11 C16 C15 0.4(5) . . . . ?
C10 C11 C16 C15 174.8(3) . . . . ?
C14 C15 C16 O1 179.1(3) . . . . ?
Cl2 C15 C16 O1 -1.8(4) . . . . ?
C14 C15 C16 C11 -0.2(5) . . . . ?
Cl2 C15 C16 C11 179.0(2) . . . . ?
C18 N3 C17 C21 1.1(4) . . . . ?
Fe1 N3 C17 C21 -177.9(2) . . . . ?
C18 N3 C17 C25 179.6(3) . . . . ?
Fe1 N3 C17 C25 0.6(3) . . . . ?
C17 N3 C18 C19 0.3(4) . . . . ?
Fe1 N3 C18 C19 179.1(2) . . . . ?
N3 C18 C19 C20 -0.9(5) . . . . ?
C18 C19 C20 C21 0.1(5) . . . . ?
N3 C17 C21 C22 177.0(3) . . . . ?
C25 C17 C21 C22 -1.5(4) . . . . ?
N3 C17 C21 C20 -1.8(4) . . . . ?
C25 C17 C21 C20 179.7(3) . . . . ?
C19 C20 C21 C22 -177.5(3) . . . . ?
C19 C20 C21 C17 1.2(5) . . . . ?
C17 C21 C22 C23 0.9(5) . . . . ?
C20 C21 C22 C23 179.5(3) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 N4 -177.5(3) . . . . ?
C23 C24 C25 C17 -0.3(5) . . . . ?
C26 N4 C25 C24 -7.5(5) . . . . ?
Fe1 N4 C25 C24 176.3(3) . . . . ?
C26 N4 C25 C17 175.2(3) . . . . ?
Fe1 N4 C25 C17 -1.0(3) . . . . ?
N3 C17 C25 C24 -177.3(3) . . . . ?
C21 C17 C25 C24 1.2(5) . . . . ?
N3 C17 C25 N4 0.2(4) . . . . ?
C21 C17 C25 N4 178.8(3) . . . . ?
C25 N4 C26 C27 175.3(3) . . . . ?
Fe1 N4 C26 C27 -9.0(4) . . . . ?
N4 C26 C27 C32 5.0(5) . . . . ?
N4 C26 C27 C28 -175.0(3) . . . . ?
C32 C27 C28 C29 -2.6(5) . . . . ?
C26 C27 C28 C29 177.4(3) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C27 C28 C29 Cl3 -179.9(2) . . . . ?
C28 C29 C30 C31 1.8(5) . . . . ?
Cl3 C29 C30 C31 -179.0(2) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C29 C30 C31 Cl4 179.8(2) . . . . ?
Fe1 O2 C32 C27 -11.8(4) . . . . ?
Fe1 O2 C32 C31 169.7(2) . . . . ?
C28 C27 C32 O2 -173.8(3) . . . . ?
C26 C27 C32 O2 6.2(5) . . . . ?
C28 C27 C32 C31 4.7(4) . . . . ?
C26 C27 C32 C31 -175.3(3) . . . . ?
C30 C31 C32 O2 175.0(3) . . . . ?
Cl4 C31 C32 O2 -4.4(4) . . . . ?
C30 C31 C32 C27 -3.6(4) . . . . ?
Cl4 C31 C32 C27 177.0(2) . . . . ?
