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#$Date: 2024-07-05 19:33:57 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293084 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/58/7715852.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_7715852
loop_
_publ_author_name
'Bento, Marcos A.'
'Gomes, Tiago'
'Martins, Frederico F.'
'Gil, Adrià'
'Ferreira, Liliana P.'
'Barroso, Sónia'
'Gomes, Clara S. B.'
'Garcia, Yann'
'Martinho, Paulo N.'
_publ_section_title
;
 The role of intermolecular interactions in
 [Fe(X-salEen)₂]ClO₄ spin crossover complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8791
_journal_page_last               8802
_journal_paper_doi               10.1039/d4dt00400k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H28 Cl2 Fe N4 O2, Cl O4'
_chemical_formula_sum            'C22 H28 Cl3 Fe N4 O6'
_chemical_formula_weight         606.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-11-25 deposited with the CCDC.	2024-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.146(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8405(5)
_cell_length_b                   22.8166(9)
_cell_length_c                   11.9228(6)
_cell_measurement_reflns_used    53569
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.701
_cell_measurement_theta_min      3.002
_cell_volume                     2595.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX and enCIFer'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            53569
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.701
_diffrn_reflns_theta_min         3.002
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2016)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       prism
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0359
_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)+(0.0305P)²+1.6328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3749
_reflns_number_total             4923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00400k2.cif
_cod_data_source_block           2_110K
_cod_depositor_comments
'Adding full bibliography for 7715850--7715853.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7715852
_shelx_shelxl_version_number     2018/3
_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   0.850
_shelx_estimated_absorpt_t_max   0.964
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.69926(3) 0.37436(2) 0.74090(3) 0.01156(9) Uani 1 1 d . . . . .
Cl2 Cl 0.15897(6) 0.46955(3) 1.01208(6) 0.02367(16) Uani 1 1 d . . . . .
Cl3 Cl 0.74413(7) 0.40578(3) 0.34288(6) 0.02492(16) Uani 1 1 d . . . . .
Cl1 Cl 1.19583(7) 0.24237(3) 1.22056(6) 0.03153(18) Uani 1 1 d . . . . .
O2 O 0.55720(16) 0.34421(6) 0.80464(14) 0.0142(4) Uani 1 1 d . . . . .
O1 O 0.81262(16) 0.39094(6) 0.88699(14) 0.0145(4) Uani 1 1 d . . . . .
N3 N 0.63254(19) 0.45429(8) 0.73990(17) 0.0127(4) Uani 1 1 d . . . . .
N1 N 0.77004(19) 0.29560(8) 0.73929(16) 0.0124(4) Uani 1 1 d . . . . .
N4 N 0.8463(2) 0.41152(8) 0.66684(19) 0.0140(4) Uani 1 1 d . . . . .
N2 N 0.5777(2) 0.35241(9) 0.58186(19) 0.0155(5) Uani 1 1 d . . . . .
O3 O 0.7802(2) 0.35484(8) 0.41574(17) 0.0375(5) Uani 1 1 d . . . . .
O4 O 0.6805(2) 0.44741(9) 0.40581(17) 0.0408(5) Uani 1 1 d . . . . .
O6 O 0.6482(2) 0.39073(9) 0.23727(18) 0.0463(6) Uani 1 1 d . . . . .
O5 O 0.8680(2) 0.43024(10) 0.3205(2) 0.0517(6) Uani 1 1 d . . . . .
C12 C 0.4759(2) 0.37511(10) 0.8556(2) 0.0125(5) Uani 1 1 d . . . . .
C13 C 0.3896(2) 0.34434(10) 0.9144(2) 0.0147(5) Uani 1 1 d . . . . .
H13 H 0.397101 0.302880 0.920094 0.018 Uiso 1 1 calc R U . . .
C1 C 0.8862(2) 0.35303(10) 0.9610(2) 0.0132(5) Uani 1 1 d . . . . .
C17 C 0.4635(2) 0.43698(10) 0.8514(2) 0.0129(5) Uani 1 1 d . . . . .
C18 C 0.5427(2) 0.47326(10) 0.7924(2) 0.0141(5) Uani 1 1 d . . . . .
H18 H 0.527336 0.514360 0.792399 0.017 Uiso 1 1 calc R U . . .
C14 C 0.2952(2) 0.37247(11) 0.9633(2) 0.0169(5) Uani 1 1 d . . . . .
H14 H 0.238307 0.350665 1.002154 0.020 Uiso 1 1 calc R U . . .
C6 C 0.9190(2) 0.29542(10) 0.9319(2) 0.0134(5) Uani 1 1 d . . . . .
C16 C 0.3659(2) 0.46500(10) 0.9014(2) 0.0149(5) Uani 1 1 d . . . . .
H16 H 0.357299 0.506464 0.897410 0.018 Uiso 1 1 calc R U . . .
C15 C 0.2833(2) 0.43348(10) 0.9556(2) 0.0147(5) Uani 1 1 d . . . . .
C7 C 0.8581(2) 0.26958(10) 0.8214(2) 0.0142(5) Uani 1 1 d . . . . .
H7 H 0.884579 0.230643 0.808174 0.017 Uiso 1 1 calc R U . . .
C20 C 0.8537(2) 0.47469(10) 0.6984(2) 0.0186(6) Uani 1 1 d . . . . .
H20A H 0.901927 0.497005 0.648226 0.022 Uiso 1 1 calc R U . . .
H20B H 0.906205 0.479945 0.779865 0.022 Uiso 1 1 calc R U . . .
C19 C 0.7049(3) 0.49596(10) 0.6816(2) 0.0194(6) Uani 1 1 d . . . . .
H19A H 0.703766 0.535561 0.715298 0.023 Uiso 1 1 calc R U . . .
H19B H 0.657997 0.497928 0.598171 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5697(3) 0.28746(10) 0.5792(2) 0.0189(6) Uani 1 1 d . . . . .
H9A H 0.534595 0.273520 0.498694 0.023 Uiso 1 1 calc R U . . .
H9B H 0.505093 0.273569 0.625436 0.023 Uiso 1 1 calc R U . . .
C2 C 0.9383(2) 0.37161(11) 1.0765(2) 0.0169(5) Uani 1 1 d . . . . .
H2 H 0.909637 0.408408 1.100133 0.020 Uiso 1 1 calc R U . . .
C3 C 1.0293(2) 0.33752(10) 1.1550(2) 0.0186(6) Uani 1 1 d . . . . .
H3 H 1.064178 0.350964 1.232098 0.022 Uiso 1 1 calc R U . . .
C5 C 1.0145(2) 0.26155(10) 1.0136(2) 0.0181(6) Uani 1 1 d . . . . .
H5 H 1.040079 0.223559 0.993351 0.022 Uiso 1 1 calc R U . . .
C8 C 0.7155(3) 0.26439(11) 0.6294(2) 0.0191(6) Uani 1 1 d . . . . .
H8A H 0.712796 0.221655 0.643121 0.023 Uiso 1 1 calc R U . . .
H8B H 0.776001 0.271751 0.575642 0.023 Uiso 1 1 calc R U . . .
C4 C 1.0707(3) 0.28320(11) 1.1221(2) 0.0209(6) Uani 1 1 d . . . . .
C10 C 0.4363(2) 0.38029(11) 0.5512(2) 0.0226(6) Uani 1 1 d . . . . .
H10A H 0.448113 0.423189 0.545617 0.027 Uiso 1 1 calc R U . . .
H10B H 0.389622 0.372977 0.614647 0.027 Uiso 1 1 calc R U . . .
C21 C 0.9870(2) 0.38373(11) 0.6941(2) 0.0190(6) Uani 1 1 d . . . . .
H21A H 0.976650 0.342108 0.670079 0.023 Uiso 1 1 calc R U . . .
H21B H 1.025921 0.384672 0.778923 0.023 Uiso 1 1 calc R U . . .
C22 C 1.0902(3) 0.41287(12) 0.6361(3) 0.0277(7) Uani 1 1 d . . . . .
H22A H 1.050932 0.413672 0.552231 0.042 Uiso 1 1 calc R U . . .
H22B H 1.178188 0.390740 0.653516 0.042 Uiso 1 1 calc R U . . .
H22C H 1.108116 0.453043 0.664983 0.042 Uiso 1 1 calc R U . . .
C11 C 0.3411(3) 0.35855(12) 0.4385(2) 0.0276(7) Uani 1 1 d . . . . .
H11A H 0.390408 0.361354 0.376513 0.041 Uiso 1 1 calc R U . . .
H11B H 0.256163 0.382675 0.418775 0.041 Uiso 1 1 calc R U . . .
H11C H 0.315368 0.317638 0.447462 0.041 Uiso 1 1 calc R U . . .
H2B H 0.616(2) 0.3611(10) 0.530(2) 0.009(7) Uiso 1 1 d . . . . .
H4B H 0.816(3) 0.4097(11) 0.590(2) 0.021(7) Uiso 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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 91.77(7) . . ?
O1 Fe1 N1 93.63(7) . . ?
O2 Fe1 N1 88.23(7) . . ?
O1 Fe1 N3 86.51(7) . . ?
O2 Fe1 N3 93.59(7) . . ?
N1 Fe1 N3 178.17(8) . . ?
O1 Fe1 N2 177.48(7) . . ?
O2 Fe1 N2 87.75(8) . . ?
N1 Fe1 N2 83.88(8) . . ?
N3 Fe1 N2 95.99(8) . . ?
O1 Fe1 N4 89.68(8) . . ?
O2 Fe1 N4 176.41(7) . . ?
N1 Fe1 N4 94.96(8) . . ?
N3 Fe1 N4 83.22(8) . . ?
N2 Fe1 N4 90.94(9) . . ?
O6 Cl3 O5 110.02(14) . . ?
O6 Cl3 O3 110.61(13) . . ?
O5 Cl3 O3 109.45(14) . . ?
O6 Cl3 O4 109.97(13) . . ?
O5 Cl3 O4 109.83(14) . . ?
O3 Cl3 O4 106.92(12) . . ?
C12 O2 Fe1 125.85(14) . . ?
C1 O1 Fe1 126.69(14) . . ?
C18 N3 C19 119.2(2) . . ?
C18 N3 Fe1 126.16(16) . . ?
C19 N3 Fe1 114.32(15) . . ?
C7 N1 C8 119.11(19) . . ?
C7 N1 Fe1 126.96(16) . . ?
C8 N1 Fe1 113.92(14) . . ?
C21 N4 C20 111.89(19) . . ?
C21 N4 Fe1 116.53(15) . . ?
C20 N4 Fe1 106.74(15) . . ?
C21 N4 H4B 105.4(17) . . ?
C20 N4 H4B 106.7(17) . . ?
Fe1 N4 H4B 109.2(17) . . ?
C9 N2 C10 112.30(19) . . ?
C9 N2 Fe1 106.29(15) . . ?
C10 N2 Fe1 115.00(16) . . ?
C9 N2 H2B 105.0(17) . . ?
C10 N2 H2B 106.4(17) . . ?
Fe1 N2 H2B 111.5(17) . . ?
O2 C12 C13 117.9(2) . . ?
O2 C12 C17 124.9(2) . . ?
C13 C12 C17 117.1(2) . . ?
C14 C13 C12 122.0(2) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
O1 C1 C2 117.7(2) . . ?
O1 C1 C6 124.4(2) . . ?
C2 C1 C6 117.8(2) . . ?
C16 C17 C12 120.1(2) . . ?
C16 C17 C18 117.2(2) . . ?
C12 C17 C18 122.7(2) . . ?
N3 C18 C17 124.7(2) . . ?
N3 C18 H18 117.6 . . ?
C17 C18 H18 117.6 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 C7 117.9(2) . . ?
C1 C6 C7 122.5(2) . . ?
C15 C16 C17 120.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C15 C14 120.5(2) . . ?
C16 C15 Cl2 119.44(18) . . ?
C14 C15 Cl2 120.06(18) . . ?
N1 C7 C6 124.3(2) . . ?
N1 C7 H7 117.9 . . ?
C6 C7 H7 117.9 . . ?
N4 C20 C19 106.97(19) . . ?
N4 C20 H20A 110.3 . . ?
C19 C20 H20A 110.3 . . ?
N4 C20 H20B 110.3 . . ?
C19 C20 H20B 110.3 . . ?
H20A C20 H20B 108.6 . . ?
N3 C19 C20 107.31(19) . . ?
N3 C19 H19A 110.3 . . ?
C20 C19 H19A 110.3 . . ?
N3 C19 H19B 110.3 . . ?
C20 C19 H19B 110.3 . . ?
H19A C19 H19B 108.5 . . ?
N2 C9 C8 107.47(19) . . ?
N2 C9 H9A 110.2 . . ?
C8 C9 H9A 110.2 . . ?
N2 C9 H9B 110.2 . . ?
C8 C9 H9B 110.2 . . ?
H9A C9 H9B 108.5 . . ?
C3 C2 C1 121.1(2) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
N1 C8 C9 106.78(19) . . ?
N1 C8 H8A 110.4 . . ?
C9 C8 H8A 110.4 . . ?
N1 C8 H8B 110.4 . . ?
C9 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 Cl1 119.9(2) . . ?
C3 C4 Cl1 119.47(19) . . ?
N2 C10 C11 114.4(2) . . ?
N2 C10 H10A 108.7 . . ?
C11 C10 H10A 108.7 . . ?
N2 C10 H10B 108.7 . . ?
C11 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N4 C21 C22 113.9(2) . . ?
N4 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N4 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 O1 1.8632(16) . ?
Fe1 O2 1.8773(16) . ?
Fe1 N1 1.9291(19) . ?
Fe1 N3 1.9374(18) . ?
Fe1 N2 2.042(2) . ?
Fe1 N4 2.053(2) . ?
Cl2 C15 1.741(2) . ?
Cl3 O6 1.419(2) . ?
Cl3 O5 1.424(2) . ?
Cl3 O3 1.4423(19) . ?
Cl3 O4 1.4445(19) . ?
Cl1 C4 1.748(2) . ?
O2 C12 1.321(3) . ?
O1 C1 1.318(3) . ?
N3 C18 1.277(3) . ?
N3 C19 1.461(3) . ?
N1 C7 1.283(3) . ?
N1 C8 1.472(3) . ?
N4 C21 1.485(3) . ?
N4 C20 1.487(3) . ?
N4 H4B 0.89(3) . ?
N2 C9 1.484(3) . ?
N2 C10 1.492(3) . ?
N2 H2B 0.82(3) . ?
C12 C13 1.413(3) . ?
C12 C17 1.417(3) . ?
C13 C14 1.371(3) . ?
C13 H13 0.9500 . ?
C1 C2 1.412(3) . ?
C1 C6 1.417(3) . ?
C17 C16 1.402(3) . ?
C17 C18 1.434(3) . ?
C18 H18 0.9500 . ?
C14 C15 1.398(3) . ?
C14 H14 0.9500 . ?
C6 C5 1.408(3) . ?
C6 C7 1.434(3) . ?
C16 C15 1.361(3) . ?
C16 H16 0.9500 . ?
C7 H7 0.9500 . ?
C20 C19 1.510(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C9 C8 1.508(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C2 C3 1.369(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C5 C4 1.368(4) . ?
C5 H5 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 C11 1.521(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C21 C22 1.515(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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
_geom_hbond_publ_flag
C20 H20B Cl2 0.99 2.94 3.710(3) 134.9 3_667 yes
C19 H19B O4 0.99 2.62 3.422(3) 137.7 . yes
C10 H10B O2 0.99 2.54 3.077(3) 113.8 . yes
C21 H21A Cl1 0.99 2.85 3.505(2) 124.7 4_565 yes
N2 H2B O3 0.82(3) 2.36(3) 3.135(3) 157(2) . yes
N2 H2B O4 0.82(3) 2.64(3) 3.342(3) 145(2) . yes
N4 H4B Cl3 0.89(3) 2.86(3) 3.748(2) 175(2) . yes
N4 H4B O3 0.89(3) 2.38(3) 3.179(3) 150(2) . yes
N4 H4B O4 0.89(3) 2.43(3) 3.246(3) 152(2) . yes
C20 H20B Cl2 0.99 2.94 3.710(3) 134.9 3_667 yes
C19 H19B O4 0.99 2.62 3.422(3) 137.7 . yes
C10 H10B O2 0.99 2.54 3.077(3) 113.8 . yes
C21 H21A Cl1 0.99 2.85 3.505(2) 124.7 4_565 yes
N2 H2B O3 0.82(3) 2.36(3) 3.135(3) 157(2) . yes
N2 H2B O4 0.82(3) 2.64(3) 3.342(3) 145(2) . yes
N4 H4B Cl3 0.89(3) 2.86(3) 3.748(2) 175(2) . yes
N4 H4B O3 0.89(3) 2.38(3) 3.179(3) 150(2) . yes
N4 H4B O4 0.89(3) 2.43(3) 3.246(3) 152(2) . yes
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
O1 Fe1 O2 C12 70.89(17) . . . . ?
N1 Fe1 O2 C12 164.47(18) . . . . ?
N3 Fe1 O2 C12 -15.72(18) . . . . ?
N2 Fe1 O2 C12 -111.59(18) . . . . ?
O2 Fe1 O1 C1 76.40(18) . . . . ?
N1 Fe1 O1 C1 -11.94(19) . . . . ?
N3 Fe1 O1 C1 169.89(19) . . . . ?
N4 Fe1 O1 C1 -106.89(18) . . . . ?
Fe1 O2 C12 C13 -170.33(15) . . . . ?
Fe1 O2 C12 C17 12.9(3) . . . . ?
O2 C12 C13 C14 -175.7(2) . . . . ?
C17 C12 C13 C14 1.4(3) . . . . ?
Fe1 O1 C1 C2 -165.28(16) . . . . ?
Fe1 O1 C1 C6 16.2(3) . . . . ?
O2 C12 C17 C16 175.1(2) . . . . ?
C13 C12 C17 C16 -1.7(3) . . . . ?
O2 C12 C17 C18 -1.8(4) . . . . ?
C13 C12 C17 C18 -178.6(2) . . . . ?
C19 N3 C18 C17 179.1(2) . . . . ?
Fe1 N3 C18 C17 -7.3(3) . . . . ?
C16 C17 C18 N3 -178.0(2) . . . . ?
C12 C17 C18 N3 -1.0(4) . . . . ?
C12 C13 C14 C15 -0.1(4) . . . . ?
O1 C1 C6 C5 171.0(2) . . . . ?
C2 C1 C6 C5 -7.5(3) . . . . ?
O1 C1 C6 C7 -9.2(4) . . . . ?
C2 C1 C6 C7 172.3(2) . . . . ?
C12 C17 C16 C15 0.8(3) . . . . ?
C18 C17 C16 C15 177.8(2) . . . . ?
C17 C16 C15 C14 0.6(4) . . . . ?
C17 C16 C15 Cl2 -177.67(18) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C13 C14 C15 Cl2 177.34(18) . . . . ?
C8 N1 C7 C6 179.7(2) . . . . ?
Fe1 N1 C7 C6 0.8(3) . . . . ?
C5 C6 C7 N1 -179.8(2) . . . . ?
C1 C6 C7 N1 0.4(4) . . . . ?
C21 N4 C20 C19 -172.7(2) . . . . ?
Fe1 N4 C20 C19 -44.1(2) . . . . ?
C18 N3 C19 C20 142.9(2) . . . . ?
Fe1 N3 C19 C20 -31.4(2) . . . . ?
N4 C20 C19 N3 49.2(3) . . . . ?
C10 N2 C9 C8 -171.2(2) . . . . ?
Fe1 N2 C9 C8 -44.6(2) . . . . ?
O1 C1 C2 C3 -172.0(2) . . . . ?
C6 C1 C2 C3 6.6(3) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C6 C5 C4 2.8(3) . . . . ?
C7 C6 C5 C4 -177.0(2) . . . . ?
C7 N1 C8 C9 149.8(2) . . . . ?
Fe1 N1 C8 C9 -31.1(2) . . . . ?
N2 C9 C8 N1 49.4(3) . . . . ?
C6 C5 C4 C3 3.2(4) . . . . ?
C6 C5 C4 Cl1 -176.83(18) . . . . ?
C2 C3 C4 C5 -4.2(4) . . . . ?
C2 C3 C4 Cl1 175.79(19) . . . . ?
C9 N2 C10 C11 -52.0(3) . . . . ?
Fe1 N2 C10 C11 -173.70(18) . . . . ?
C20 N4 C21 C22 -57.3(3) . . . . ?
Fe1 N4 C21 C22 179.52(17) . . . . ?
