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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/7/71/54/7715468.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_7715468
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, 2(C3 H6 O)'
_chemical_formula_sum            'C38 H30 B Cl4 F4 Fe N4 O4'
_chemical_formula_weight         891.12
_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                95.32(3)
_cell_angle_beta                 103.38(3)
_cell_angle_gamma                97.00(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4580(19)
_cell_length_b                   12.391(3)
_cell_length_c                   16.320(3)
_cell_measurement_reflns_used    51933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.55
_cell_measurement_theta_min      0.36
_cell_volume                     1832.3(7)
_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 0.941
_diffrn_measured_fraction_theta_max 0.732
_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  0.0347
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.732
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28979
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.732
_diffrn_reflns_theta_full        22.210
_diffrn_reflns_theta_max         33.320
_diffrn_reflns_theta_min         1.984
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       plate
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.024
_refine_diff_density_min         -1.462
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     509
_refine_ls_number_reflns         14908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0732
_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)+(0.1575P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.2541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8986
_reflns_number_total             14908
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04385a2.cif
_cod_data_source_block           2a(100K)
_cod_depositor_comments
'Adding full bibliography for 7715466--7715471.cif.'
_cod_database_code               7715468
_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   0.957
_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 0.65447(4) 0.56247(4) 0.76665(2) 0.02070(11) Uani 1 1 d . . . . .
Cl1 Cl 1.22879(8) 0.24517(7) 0.72201(5) 0.03033(17) Uani 1 1 d . . . . .
Cl2 Cl 1.06142(8) 0.63116(7) 0.64730(4) 0.02885(16) Uani 1 1 d . . . . .
Cl3 Cl 1.14516(11) 1.06625(8) 0.90835(6) 0.0422(2) Uani 1 1 d . . . . .
Cl4 Cl 1.02466(7) 0.67241(7) 1.01303(4) 0.02876(17) Uani 1 1 d . . . . .
N1 N 0.4870(3) 0.5568(2) 0.82044(13) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.6778(2) 0.4257(2) 0.81275(13) 0.0220(5) Uani 1 1 d . . . . .
N3 N 0.5140(2) 0.4920(2) 0.65965(13) 0.0252(5) Uani 1 1 d . . . . .
N4 N 0.6222(3) 0.6958(2) 0.71616(13) 0.0250(5) Uani 1 1 d . . . . .
O1 O 0.8127(2) 0.56139(18) 0.71510(11) 0.0227(4) Uani 1 1 d . . . . .
O2 O 0.7784(2) 0.63734(18) 0.86715(11) 0.0237(4) Uani 1 1 d . . . . .
C1 C 0.4722(3) 0.4674(3) 0.86257(15) 0.0253(6) Uani 1 1 d . . . . .
C2 C 0.3940(3) 0.6283(3) 0.82236(17) 0.0295(6) Uani 1 1 d . . . . .
H2 H 0.403646 0.690896 0.793471 0.035 Uiso 1 1 calc R U . . .
C3 C 0.2812(3) 0.6150(3) 0.86572(18) 0.0337(7) Uani 1 1 d . . . . .
H3 H 0.216088 0.667717 0.865080 0.040 Uiso 1 1 calc R U . . .
C4 C 0.2658(3) 0.5270(3) 0.90831(17) 0.0335(7) Uani 1 1 d . . . . .
H4 H 0.190247 0.517876 0.937727 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3631(3) 0.4490(3) 0.90846(16) 0.0290(6) Uani 1 1 d . . . . .
C6 C 0.3583(3) 0.3553(3) 0.95130(18) 0.0343(7) Uani 1 1 d . . . . .
H6 H 0.285869 0.341268 0.982265 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4571(3) 0.2851(3) 0.94835(18) 0.0335(7) Uani 1 1 d . . . . .
H7 H 0.452819 0.222536 0.977747 0.040 Uiso 1 1 calc R U . . .
C8 C 0.5671(3) 0.3027(3) 0.90234(18) 0.0303(7) Uani 1 1 d . . . . .
H8 H 0.634730 0.252266 0.900866 0.036 Uiso 1 1 calc R U . . .
C9 C 0.5743(3) 0.3938(3) 0.85992(15) 0.0243(6) Uani 1 1 d . . . . .
C10 C 0.7761(3) 0.3646(3) 0.80313(15) 0.0217(5) Uani 1 1 d . . . . .
H10 H 0.771804 0.296408 0.825389 0.026 Uiso 1 1 calc R U . . .
C11 C 0.8914(3) 0.3924(3) 0.76121(15) 0.0231(5) Uani 1 1 d . . . . .
C12 C 0.9909(3) 0.3173(3) 0.75999(16) 0.0242(5) Uani 1 1 d . . . . .
H12 H 0.978701 0.251914 0.785325 0.029 Uiso 1 1 calc R U . . .
C13 C 1.1056(3) 0.3376(3) 0.72255(16) 0.0237(5) Uani 1 1 d . . . . .
C14 C 1.1268(3) 0.4352(3) 0.68746(16) 0.0247(5) Uani 1 1 d . . . . .
H14 H 1.207873 0.450141 0.662945 0.030 Uiso 1 1 calc R U . . .
C15 C 1.0306(3) 0.5095(3) 0.68842(15) 0.0226(5) Uani 1 1 d . . . . .
C16 C 0.9054(3) 0.4908(3) 0.72296(14) 0.0215(5) Uani 1 1 d . . . . .
C17 C 0.4535(3) 0.5675(3) 0.61103(15) 0.0247(6) Uani 1 1 d . . . . .
C18 C 0.4750(3) 0.3867(3) 0.63147(16) 0.0264(6) Uani 1 1 d . . . . .
H18 H 0.519071 0.334487 0.664135 0.032 Uiso 1 1 calc R U . . .
C19 C 0.3691(3) 0.3491(3) 0.55378(17) 0.0328(7) Uani 1 1 d . . . . .
H19 H 0.343064 0.272749 0.535370 0.039 Uiso 1 1 calc R U . . .
C20 C 0.3053(3) 0.4218(3) 0.50586(17) 0.0339(7) Uani 1 1 d . . . . .
H20 H 0.235145 0.396862 0.453580 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3439(3) 0.5357(3) 0.53441(16) 0.0307(7) Uani 1 1 d . . . . .
C22 C 0.2840(3) 0.6195(4) 0.49049(17) 0.0359(8) Uani 1 1 d . . . . .
H22 H 0.209412 0.600850 0.439216 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3323(4) 0.7255(4) 0.52115(18) 0.0377(8) Uani 1 1 d . . . . .
H23 H 0.290075 0.780286 0.490814 0.045 Uiso 1 1 calc R U . . .
C24 C 0.4435(3) 0.7584(3) 0.59683(17) 0.0315(7) Uani 1 1 d . . . . .
H24 H 0.476040 0.833839 0.616966 0.038 Uiso 1 1 calc R U . . .
C25 C 0.5037(3) 0.6781(3) 0.64077(15) 0.0271(6) Uani 1 1 d . . . . .
C26 C 0.7065(3) 0.7881(3) 0.73923(17) 0.0275(6) Uani 1 1 d . . . . .
H26 H 0.687125 0.845974 0.705911 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8285(3) 0.8089(3) 0.81252(17) 0.0262(6) Uani 1 1 d . . . . .
C28 C 0.9178(4) 0.9137(3) 0.8261(2) 0.0316(6) Uani 1 1 d . . . . .
H28 H 0.894871 0.965686 0.787636 0.038 Uiso 1 1 calc R U . . .
C29 C 1.0358(4) 0.9391(3) 0.8943(2) 0.0309(6) Uani 1 1 d . . . . .
C30 C 1.0711(3) 0.8657(3) 0.95242(18) 0.0309(6) Uani 1 1 d . . . . .
H30 H 1.153953 0.884050 0.999523 0.037 Uiso 1 1 calc R U . . .
C31 C 0.9822(3) 0.7645(3) 0.94009(16) 0.0254(6) Uani 1 1 d . . . . .
C32 C 0.8592(3) 0.7324(3) 0.87150(15) 0.0229(5) Uani 1 1 d . . . . .
B1 B 0.6299(6) 0.1056(4) 0.7030(3) 0.0426(9) Uani 1 1 d . . . . .
F1 F 0.5935(4) 0.0048(3) 0.6664(2) 0.0879(11) Uani 1 1 d . . . . .
F2 F 0.6602(6) 0.1746(4) 0.6494(3) 0.1252(19) Uani 1 1 d . . . . .
F3 F 0.5220(5) 0.1550(4) 0.7242(3) 0.1157(16) Uani 1 1 d . . . . .
F4 F 0.7400(4) 0.1123(3) 0.77395(19) 0.0686(8) Uani 1 1 d . . . . .
O3 O 0.3662(5) 0.8576(4) 0.9040(3) 0.0859(13) Uani 1 1 d . . . . .
O4 O 0.8250(6) 0.8577(4) 0.5782(3) 0.0902(14) Uani 1 1 d . . . . .
C33 C 0.3037(8) 0.9184(7) 0.7682(4) 0.090(2) Uani 1 1 d . . . . .
H33A H 0.228621 0.853254 0.756122 0.135 Uiso 1 1 calc R U . . .
H33B H 0.362376 0.915673 0.725957 0.135 Uiso 1 1 calc R U . . .
H33C H 0.256016 0.984324 0.765561 0.135 Uiso 1 1 calc R U . . .
C34 C 0.4019(7) 0.9213(5) 0.8552(4) 0.0703(15) Uani 1 1 d . . . . .
C35 C 0.5319(9) 0.9968(8) 0.8829(5) 0.122(3) Uani 1 1 d . . . . .
H35A H 0.560341 1.008261 0.945139 0.183 Uiso 1 1 calc R U . . .
H35B H 0.515579 1.066690 0.861408 0.183 Uiso 1 1 calc R U . . .
H35C H 0.610540 0.968251 0.861614 0.183 Uiso 1 1 calc R U . . .
C36 C 0.7034(9) 0.9735(6) 0.4809(4) 0.090(2) Uani 1 1 d . . . . .
H36A H 0.662500 0.905702 0.442452 0.135 Uiso 1 1 calc R U . . .
H36B H 0.746437 1.027821 0.450194 0.135 Uiso 1 1 calc R U . . .
H36C H 0.624982 1.002209 0.502420 0.135 Uiso 1 1 calc R U . . .
C37 C 0.8207(7) 0.9501(6) 0.5545(4) 0.0734(15) Uani 1 1 d . . . . .
C38 C 0.9293(8) 1.0412(6) 0.6021(5) 0.093(2) Uani 1 1 d . . . . .
H38A H 0.888642 1.079960 0.644403 0.140 Uiso 1 1 calc R U . . .
H38B H 0.954371 1.091819 0.563165 0.140 Uiso 1 1 calc R U . . .
H38C H 1.017823 1.013315 0.630844 0.140 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 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 91.18(9) . . ?
O2 Fe1 N2 89.32(10) . . ?
O1 Fe1 N2 95.03(9) . . ?
O2 Fe1 N4 93.46(10) . . ?
O1 Fe1 N4 85.81(10) . . ?
N2 Fe1 N4 177.08(10) . . ?
O2 Fe1 N1 89.91(9) . . ?
O1 Fe1 N1 177.60(11) . . ?
N2 Fe1 N1 82.84(10) . . ?
N4 Fe1 N1 96.27(11) . . ?
O2 Fe1 N3 175.72(10) . . ?
O1 Fe1 N3 91.13(9) . . ?
N2 Fe1 N3 94.07(11) . . ?
N4 Fe1 N3 83.11(11) . . ?
N1 Fe1 N3 87.92(9) . . ?
C2 N1 C1 118.1(2) . . ?
C2 N1 Fe1 128.7(2) . . ?
C1 N1 Fe1 113.13(19) . . ?
C10 N2 C9 120.3(2) . . ?
C10 N2 Fe1 125.57(17) . . ?
C9 N2 Fe1 114.07(19) . . ?
C18 N3 C17 119.0(2) . . ?
C18 N3 Fe1 128.81(19) . . ?
C17 N3 Fe1 112.2(2) . . ?
C26 N4 C25 121.6(3) . . ?
C26 N4 Fe1 124.98(19) . . ?
C25 N4 Fe1 112.8(2) . . ?
C16 O1 Fe1 125.76(16) . . ?
C32 O2 Fe1 123.65(16) . . ?
N1 C1 C9 116.5(2) . . ?
N1 C1 C5 122.8(3) . . ?
C9 C1 C5 120.8(3) . . ?
N1 C2 C3 122.5(3) . . ?
N1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 124.2(3) . . ?
C6 C5 C1 118.6(3) . . ?
C4 C5 C1 117.2(3) . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 121.8(3) . . ?
C6 C7 H7 119.1 . . ?
C8 C7 H7 119.1 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C1 119.4(2) . . ?
C8 C9 N2 127.1(3) . . ?
C1 C9 N2 113.5(2) . . ?
N2 C10 C11 124.8(3) . . ?
N2 C10 H10 117.6 . . ?
C11 C10 H10 117.6 . . ?
C12 C11 C16 121.2(2) . . ?
C12 C11 C10 116.4(3) . . ?
C16 C11 C10 122.4(3) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 Cl1 120.4(2) . . ?
C14 C13 Cl1 119.6(2) . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 122.5(3) . . ?
C14 C15 Cl2 119.31(19) . . ?
C16 C15 Cl2 118.1(2) . . ?
O1 C16 C11 125.8(2) . . ?
O1 C16 C15 118.7(2) . . ?
C11 C16 C15 115.5(3) . . ?
N3 C17 C25 117.2(2) . . ?
N3 C17 C21 122.0(3) . . ?
C25 C17 C21 120.8(3) . . ?
N3 C18 C19 121.9(3) . . ?
N3 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.4(3) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C17 117.9(3) . . ?
C22 C21 C20 124.7(3) . . ?
C17 C21 C20 117.4(3) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 122.5(3) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C17 120.2(3) . . ?
C24 C25 N4 126.2(3) . . ?
C17 C25 N4 113.5(2) . . ?
N4 C26 C27 123.8(3) . . ?
N4 C26 H26 118.1 . . ?
C27 C26 H26 118.1 . . ?
C32 C27 C28 120.2(3) . . ?
C32 C27 C26 123.1(3) . . ?
C28 C27 C26 116.8(3) . . ?
C29 C28 C27 120.0(3) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 121.5(3) . . ?
C28 C29 Cl3 119.2(3) . . ?
C30 C29 Cl3 119.4(3) . . ?
C29 C30 C31 118.5(3) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C30 C31 C32 123.4(3) . . ?
C30 C31 Cl4 118.8(2) . . ?
C32 C31 Cl4 117.9(2) . . ?
O2 C32 C31 119.0(2) . . ?
O2 C32 C27 124.5(2) . . ?
C31 C32 C27 116.5(3) . . ?
F1 B1 F2 111.9(5) . . ?
F1 B1 F3 116.7(5) . . ?
F2 B1 F3 96.2(5) . . ?
F1 B1 F4 110.5(4) . . ?
F2 B1 F4 113.1(4) . . ?
F3 B1 F4 107.8(4) . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O3 C34 C35 119.6(7) . . ?
O3 C34 C33 119.6(6) . . ?
C35 C34 C33 120.8(6) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O4 C37 C38 118.7(6) . . ?
O4 C37 C36 123.0(6) . . ?
C38 C37 C36 118.2(7) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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 1.867(2) . ?
Fe1 O1 1.8792(18) . ?
Fe1 N2 1.933(3) . ?
Fe1 N4 1.939(3) . ?
Fe1 N1 1.978(2) . ?
Fe1 N3 1.984(2) . ?
Cl1 C13 1.731(3) . ?
Cl2 C15 1.725(3) . ?
Cl3 C29 1.741(4) . ?
Cl4 C31 1.739(3) . ?
N1 C2 1.325(4) . ?
N1 C1 1.367(4) . ?
N2 C10 1.296(4) . ?
N2 C9 1.421(3) . ?
N3 C18 1.321(4) . ?
N3 C17 1.374(4) . ?
N4 C26 1.282(4) . ?
N4 C25 1.439(3) . ?
O1 C16 1.307(3) . ?
O2 C32 1.311(4) . ?
C1 C9 1.412(4) . ?
C1 C5 1.418(4) . ?
C2 C3 1.412(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(5) . ?
C6 C7 1.358(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.424(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(4) . ?
C8 H8 0.9500 . ?
C10 C11 1.439(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.403(4) . ?
C11 C16 1.426(4) . ?
C12 C13 1.372(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(4) . ?
C14 C15 1.373(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.429(3) . ?
C17 C25 1.396(5) . ?
C17 C21 1.415(4) . ?
C18 C19 1.420(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.354(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.420(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.417(5) . ?
C22 C23 1.345(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9500 . ?
C26 C27 1.435(4) . ?
C26 H26 0.9500 . ?
C27 C32 1.419(4) . ?
C27 C28 1.429(5) . ?
C28 C29 1.363(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(5) . ?
C30 C31 1.392(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.402(4) . ?
B1 F1 1.303(6) . ?
B1 F2 1.332(6) . ?
B1 F3 1.346(6) . ?
B1 F4 1.354(5) . ?
O3 C34 1.243(7) . ?
O4 C37 1.245(7) . ?
C33 C34 1.501(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.406(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.511(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.455(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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 83.2(2) . . . . ?
N2 Fe1 O1 C16 -6.2(2) . . . . ?
N4 Fe1 O1 C16 176.6(2) . . . . ?
N3 Fe1 O1 C16 -100.4(2) . . . . ?
O1 Fe1 O2 C32 57.6(2) . . . . ?
N2 Fe1 O2 C32 152.6(2) . . . . ?
N4 Fe1 O2 C32 -28.3(2) . . . . ?
N1 Fe1 O2 C32 -124.6(2) . . . . ?
C2 N1 C1 C9 -179.3(3) . . . . ?
Fe1 N1 C1 C9 -1.1(3) . . . . ?
C2 N1 C1 C5 -0.6(4) . . . . ?
Fe1 N1 C1 C5 177.5(2) . . . . ?
C1 N1 C2 C3 -0.3(4) . . . . ?
Fe1 N1 C2 C3 -178.1(2) . . . . ?
N1 C2 C3 C4 0.7(5) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 179.2(3) . . . . ?
C3 C4 C5 C1 -0.5(4) . . . . ?
N1 C1 C5 C6 -178.8(3) . . . . ?
C9 C1 C5 C6 -0.2(4) . . . . ?
N1 C1 C5 C4 1.0(4) . . . . ?
C9 C1 C5 C4 179.6(3) . . . . ?
C4 C5 C6 C7 -179.6(3) . . . . ?
C1 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C8 -0.3(5) . . . . ?
C6 C7 C8 C9 0.4(5) . . . . ?
C7 C8 C9 C1 -0.3(4) . . . . ?
C7 C8 C9 N2 178.5(3) . . . . ?
N1 C1 C9 C8 178.9(3) . . . . ?
C5 C1 C9 C8 0.2(4) . . . . ?
N1 C1 C9 N2 0.0(4) . . . . ?
C5 C1 C9 N2 -178.7(2) . . . . ?
C10 N2 C9 C8 2.8(4) . . . . ?
Fe1 N2 C9 C8 -177.7(2) . . . . ?
C10 N2 C9 C1 -178.3(2) . . . . ?
Fe1 N2 C9 C1 1.2(3) . . . . ?
C9 N2 C10 C11 -176.0(2) . . . . ?
Fe1 N2 C10 C11 4.6(4) . . . . ?
N2 C10 C11 C12 177.6(3) . . . . ?
N2 C10 C11 C16 -2.2(4) . . . . ?
C16 C11 C12 C13 0.7(4) . . . . ?
C10 C11 C12 C13 -179.1(3) . . . . ?
C11 C12 C13 C14 2.0(4) . . . . ?
C11 C12 C13 Cl1 179.5(2) . . . . ?
C12 C13 C14 C15 -1.8(4) . . . . ?
Cl1 C13 C14 C15 -179.3(2) . . . . ?
C13 C14 C15 C16 -1.2(4) . . . . ?
C13 C14 C15 Cl2 178.3(2) . . . . ?
Fe1 O1 C16 C11 10.1(4) . . . . ?
Fe1 O1 C16 C15 -172.08(18) . . . . ?
C12 C11 C16 O1 174.5(3) . . . . ?
C10 C11 C16 O1 -5.7(4) . . . . ?
C12 C11 C16 C15 -3.4(4) . . . . ?
C10 C11 C16 C15 176.4(2) . . . . ?
C14 C15 C16 O1 -174.4(2) . . . . ?
Cl2 C15 C16 O1 6.1(3) . . . . ?
C14 C15 C16 C11 3.6(4) . . . . ?
Cl2 C15 C16 C11 -175.85(19) . . . . ?
C18 N3 C17 C25 -176.5(2) . . . . ?
Fe1 N3 C17 C25 3.2(3) . . . . ?
C18 N3 C17 C21 4.1(4) . . . . ?
Fe1 N3 C17 C21 -176.2(2) . . . . ?
C17 N3 C18 C19 -2.0(4) . . . . ?
Fe1 N3 C18 C19 178.3(2) . . . . ?
N3 C18 C19 C20 0.3(4) . . . . ?
C18 C19 C20 C21 -0.6(4) . . . . ?
N3 C17 C21 C22 177.5(2) . . . . ?
C25 C17 C21 C22 -1.9(4) . . . . ?
N3 C17 C21 C20 -4.4(4) . . . . ?
C25 C17 C21 C20 176.3(2) . . . . ?
C19 C20 C21 C22 -179.4(3) . . . . ?
C19 C20 C21 C17 2.6(4) . . . . ?
C17 C21 C22 C23 0.7(4) . . . . ?
C20 C21 C22 C23 -177.3(3) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C23 C24 C25 C17 -0.8(4) . . . . ?
C23 C24 C25 N4 176.7(3) . . . . ?
N3 C17 C25 C24 -177.4(3) . . . . ?
C21 C17 C25 C24 1.9(4) . . . . ?
N3 C17 C25 N4 4.8(3) . . . . ?
C21 C17 C25 N4 -175.9(2) . . . . ?
C26 N4 C25 C24 -16.4(4) . . . . ?
Fe1 N4 C25 C24 171.8(2) . . . . ?
C26 N4 C25 C17 161.2(3) . . . . ?
Fe1 N4 C25 C17 -10.6(3) . . . . ?
C25 N4 C26 C27 -178.3(3) . . . . ?
Fe1 N4 C26 C27 -7.4(4) . . . . ?
N4 C26 C27 C32 -6.4(5) . . . . ?
N4 C26 C27 C28 175.7(3) . . . . ?
C32 C27 C28 C29 2.2(5) . . . . ?
C26 C27 C28 C29 -179.8(3) . . . . ?
C27 C28 C29 C30 -0.9(5) . . . . ?
C27 C28 C29 Cl3 178.7(2) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
Cl3 C29 C30 C31 180.0(2) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C29 C30 C31 Cl4 -179.5(2) . . . . ?
Fe1 O2 C32 C31 -158.5(2) . . . . ?
Fe1 O2 C32 C27 23.8(4) . . . . ?
C30 C31 C32 O2 -177.1(3) . . . . ?
Cl4 C31 C32 O2 2.9(4) . . . . ?
C30 C31 C32 C27 0.7(4) . . . . ?
Cl4 C31 C32 C27 -179.3(2) . . . . ?
C28 C27 C32 O2 175.6(3) . . . . ?
C26 C27 C32 O2 -2.2(5) . . . . ?
C28 C27 C32 C31 -2.1(4) . . . . ?
C26 C27 C32 C31 -179.9(3) . . . . ?
