#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:51:51 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302694 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/93/7719397.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_7719397
loop_
_publ_author_name
'Kelly, Conor T.'
'Cuza, Emmelyne'
'Pasquetti, Eoin'
'Quinn, Niall'
'Griffin, Michael'
'Nockemann, Peter'
'Müller-Bunz, Helge'
'Bruno-Colmenarez, Julia'
'Felton, Solveig'
'Lada, Zoi G.'
'Morgan, Grace G.'
_publ_section_title
;
 Symmetric and asymmetric ligands for FeIII spin crossover -
 the influence of the C₂ axis.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14522
_journal_page_last               14532
_journal_paper_doi               10.1039/d5dt01833a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C21 H24 Cl2 Fe N4 O2, B F4'
_chemical_formula_sum            'C21 H24 B Cl2 F4 Fe N4 O2'
_chemical_formula_weight         578.00
_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   difmap
_audit_creation_date             2025-03-17
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.06 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-06-04 deposited with the CCDC.	2025-09-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.409(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0389(7)
_cell_length_b                   17.2749(14)
_cell_length_c                   15.1106(12)
_cell_measurement_reflns_used    5476
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.25
_cell_volume                     2358.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27092
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.494
_diffrn_reflns_theta_min         1.791
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.7084
_exptl_absorpt_correction_T_min  0.5163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0333
_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)+(0.0502P)²+0.8115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6306
_reflns_number_total             7113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01833a2.cif
_cod_data_source_block           1-3b_mor303
_cod_depositor_comments
'Adding full bibliography for 7719387--7719420.cif.'
_cod_database_code               7719397
_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_max   0.708
_shelx_estimated_absorpt_t_min   0.525
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Fe Fe 0.70004(2) 0.23292(2) 0.12748(2) 0.01268(6) Uani 1 1 d . . . . .
O1 O 0.65616(11) 0.14067(5) 0.06080(6) 0.01655(18) Uani 1 1 d . . . . .
C1 C 0.72006(14) 0.07272(7) 0.05258(8) 0.0136(2) Uani 1 1 d . . . . .
C2 C 0.67317(15) 0.02263(7) -0.01623(9) 0.0154(2) Uani 1 1 d . . . . .
H2 H 0.595(2) 0.0370(12) -0.0523(13) 0.026(5) Uiso 1 1 d . . . . .
C3 C 0.73736(15) -0.04914(7) -0.02721(9) 0.0161(2) Uani 1 1 d . . . . .
H3 H 0.7070(19) -0.0833(10) -0.0757(12) 0.016(4) Uiso 1 1 d . . . . .
C4 C 0.85039(14) -0.07357(7) 0.03083(9) 0.0153(2) Uani 1 1 d . . . . .
Cl1 Cl 0.93307(4) -0.16362(2) 0.01456(2) 0.01926(7) Uani 1 1 d . . . . .
C5 C 0.90136(15) -0.02607(8) 0.09790(9) 0.0161(2) Uani 1 1 d . . . . .
H5 H 0.976(2) -0.0412(12) 0.1352(13) 0.027(5) Uiso 1 1 d . . . . .
C6 C 0.83710(14) 0.04748(7) 0.10951(8) 0.0147(2) Uani 1 1 d . . . . .
C7 C 0.90320(15) 0.09620(7) 0.17723(9) 0.0156(2) Uani 1 1 d . . . . .
H7 H 0.984(2) 0.0759(11) 0.2082(12) 0.019(4) Uiso 1 1 d . . . . .
N1 N 0.86396(13) 0.16603(6) 0.19465(7) 0.0150(2) Uani 1 1 d . . . . .
C8 C 0.95158(16) 0.20767(8) 0.26297(9) 0.0182(3) Uani 1 1 d . . . . .
H8A H 0.912(2) 0.1937(11) 0.3197(12) 0.019(4) Uiso 1 1 d . . . . .
H8B H 1.053(2) 0.1903(11) 0.2641(13) 0.025(5) Uiso 1 1 d . . . . .
C9 C 0.93892(16) 0.29351(8) 0.24372(9) 0.0185(3) Uani 1 1 d . . . . .
H9A H 0.986(2) 0.3241(11) 0.2908(12) 0.019(4) Uiso 1 1 d . . . . .
H9B H 0.987(2) 0.3044(10) 0.1889(12) 0.017(4) Uiso 1 1 d . . . . .
N2 N 0.77938(14) 0.31273(7) 0.23459(8) 0.0169(2) Uani 1 1 d . . . . .
H2A H 0.768(2) 0.3577(11) 0.2071(12) 0.020(4) Uiso 1 1 d . . . . .
C10 C 0.71523(18) 0.32163(9) 0.32424(10) 0.0232(3) Uani 1 1 d . . . . .
H10A H 0.745(2) 0.3699(12) 0.3477(12) 0.022(4) Uiso 1 1 d . . . . .
H10B H 0.762(2) 0.2846(13) 0.3643(14) 0.033(5) Uiso 1 1 d . . . . .
C11 C 0.54971(18) 0.30989(9) 0.32510(10) 0.0239(3) Uani 1 1 d . . . . .
H11A H 0.504(2) 0.3449(11) 0.2864(12) 0.021(4) Uiso 1 1 d . . . . .
H11B H 0.520(2) 0.3188(11) 0.3821(13) 0.021(4) Uiso 1 1 d . . . . .
C12 C 0.50230(19) 0.22778(8) 0.30128(10) 0.0233(3) Uani 1 1 d . . . . .
H12A H 0.404(2) 0.2200(11) 0.3231(13) 0.023(5) Uiso 1 1 d . . . . .
H12B H 0.575(2) 0.1928(12) 0.3280(13) 0.025(5) Uiso 1 1 d . . . . .
N3 N 0.49872(14) 0.21309(7) 0.20396(8) 0.0178(2) Uani 1 1 d . . . . .
H3A H 0.489(2) 0.1679(13) 0.1980(14) 0.030(5) Uiso 1 1 d . . . . .
C13 C 0.36595(17) 0.24957(9) 0.16189(10) 0.0220(3) Uani 1 1 d . . . . .
H13A H 0.351(2) 0.2962(12) 0.1892(12) 0.023(5) Uiso 1 1 d . . . . .
H13B H 0.279(2) 0.2199(12) 0.1703(13) 0.026(5) Uiso 1 1 d . . . . .
C14 C 0.38906(15) 0.26174(8) 0.06394(10) 0.0183(3) Uani 1 1 d . . . . .
H14A H 0.319(2) 0.2942(12) 0.0371(13) 0.026(5) Uiso 1 1 d . . . . .
H14B H 0.389(2) 0.2140(11) 0.0358(12) 0.019(4) Uiso 1 1 d . . . . .
N4 N 0.53665(12) 0.29435(6) 0.05373(7) 0.0150(2) Uani 1 1 d . . . . .
C15 C 0.55268(15) 0.35447(7) 0.00515(9) 0.0150(2) Uani 1 1 d . . . . .
H15 H 0.469(2) 0.3766(11) -0.0224(12) 0.021(4) Uiso 1 1 d . . . . .
C16 C 0.69415(14) 0.38637(7) -0.01818(8) 0.0144(2) Uani 1 1 d . . . . .
C17 C 0.69293(16) 0.45268(8) -0.07268(9) 0.0178(2) Uani 1 1 d . . . . .
H17 H 0.604(2) 0.4752(11) -0.0900(12) 0.020(4) Uiso 1 1 d . . . . .
C18 C 0.82418(17) 0.48139(8) -0.10270(9) 0.0189(3) Uani 1 1 d . . . . .
Cl2 Cl 0.82199(5) 0.56288(2) -0.17055(2) 0.02761(9) Uani 1 1 d . . . . .
C19 C 0.95897(17) 0.44646(8) -0.08069(9) 0.0190(3) Uani 1 1 d . . . . .
H19 H 1.045(2) 0.4650(12) -0.0992(13) 0.026(5) Uiso 1 1 d . . . . .
C20 C 0.96127(15) 0.38144(8) -0.02745(9) 0.0169(2) Uani 1 1 d . . . . .
H20 H 1.0513(19) 0.3582(10) -0.0109(11) 0.013(4) Uiso 1 1 d . . . . .
C21 C 0.82982(14) 0.34961(7) 0.00528(8) 0.0135(2) Uani 1 1 d . . . . .
O2 O 0.83726(11) 0.28626(5) 0.05376(6) 0.01594(18) Uani 1 1 d . . . . .
B B 0.32963(19) 0.01973(9) 0.28910(11) 0.0213(3) Uani 1 1 d . . . . .
F1 F 0.41999(13) 0.04879(6) 0.22365(7) 0.0351(2) Uani 1 1 d . . . . .
F2 F 0.39883(12) -0.04408(6) 0.32787(7) 0.0331(2) Uani 1 1 d . . . . .
F3 F 0.19490(11) -0.00474(6) 0.25210(8) 0.0356(2) Uani 1 1 d . . . . .
F4 F 0.30676(12) 0.07576(7) 0.35314(8) 0.0406(3) 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 0.0033 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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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'
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 Fe N1 86.09(4) . . ?
O1 Fe N2 162.07(4) . . ?
O1 Fe N3 89.07(4) . . ?
O1 Fe N4 90.42(4) . . ?
O1 Fe O2 102.80(4) . . ?
N1 Fe N2 77.35(4) . . ?
N1 Fe N3 103.92(4) . . ?
N3 Fe N2 88.31(5) . . ?
N4 Fe N1 176.29(4) . . ?
N4 Fe N2 106.27(4) . . ?
N4 Fe N3 77.26(4) . . ?
O2 Fe N1 94.90(4) . . ?
O2 Fe N2 85.62(4) . . ?
O2 Fe N3 158.44(4) . . ?
O2 Fe N4 84.62(4) . . ?
C1 O1 Fe 134.76(8) . . ?
O1 C1 C2 119.51(11) . . ?
O1 C1 C6 122.73(12) . . ?
C2 C1 C6 117.76(11) . . ?
C1 C2 H2 119.1(13) . . ?
C3 C2 C1 121.34(12) . . ?
C3 C2 H2 119.5(13) . . ?
C2 C3 H3 121.5(10) . . ?
C2 C3 C4 119.96(12) . . ?
C4 C3 H3 118.5(10) . . ?
C3 C4 Cl1 119.36(10) . . ?
C5 C4 C3 120.66(12) . . ?
C5 C4 Cl1 119.92(10) . . ?
C4 C5 H5 121.1(13) . . ?
C4 C5 C6 119.87(12) . . ?
C6 C5 H5 119.0(13) . . ?
C1 C6 C7 122.78(12) . . ?
C5 C6 C1 120.39(12) . . ?
C5 C6 C7 116.70(12) . . ?
C6 C7 H7 116.4(11) . . ?
N1 C7 C6 125.49(12) . . ?
N1 C7 H7 118.0(11) . . ?
C7 N1 Fe 127.35(9) . . ?
C7 N1 C8 117.07(11) . . ?
C8 N1 Fe 115.28(8) . . ?
N1 C8 H8A 107.1(11) . . ?
N1 C8 H8B 110.8(12) . . ?
N1 C8 C9 107.85(11) . . ?
H8A C8 H8B 106.2(16) . . ?
C9 C8 H8A 112.7(11) . . ?
C9 C8 H8B 112.1(12) . . ?
C8 C9 H9A 111.2(11) . . ?
C8 C9 H9B 108.8(11) . . ?
H9A C9 H9B 108.9(15) . . ?
N2 C9 C8 107.80(11) . . ?
N2 C9 H9A 110.5(11) . . ?
N2 C9 H9B 109.5(11) . . ?
Fe N2 H2A 99.8(12) . . ?
C9 N2 Fe 102.92(8) . . ?
C9 N2 H2A 110.1(12) . . ?
C9 N2 C10 109.68(11) . . ?
C10 N2 Fe 126.60(9) . . ?
C10 N2 H2A 106.9(12) . . ?
N2 C10 H10A 108.7(12) . . ?
N2 C10 H10B 109.0(13) . . ?
N2 C10 C11 113.61(12) . . ?
H10A C10 H10B 103.5(17) . . ?
C11 C10 H10A 112.7(12) . . ?
C11 C10 H10B 108.7(13) . . ?
C10 C11 H11A 109.2(12) . . ?
C10 C11 H11B 107.4(12) . . ?
C10 C11 C12 113.35(13) . . ?
H11A C11 H11B 110.0(16) . . ?
C12 C11 H11A 109.9(12) . . ?
C12 C11 H11B 106.8(12) . . ?
C11 C12 H12A 107.7(12) . . ?
C11 C12 H12B 107.3(12) . . ?
H12A C12 H12B 113.0(16) . . ?
N3 C12 C11 112.99(12) . . ?
N3 C12 H12A 108.3(11) . . ?
N3 C12 H12B 107.5(11) . . ?
Fe N3 H3A 100.7(15) . . ?
C12 N3 Fe 119.46(10) . . ?
C12 N3 H3A 106.3(15) . . ?
C13 N3 Fe 112.23(9) . . ?
C13 N3 C12 110.34(12) . . ?
C13 N3 H3A 106.4(16) . . ?
N3 C13 H13A 107.6(12) . . ?
N3 C13 H13B 112.2(12) . . ?
N3 C13 C14 110.36(12) . . ?
H13A C13 H13B 106.6(17) . . ?
C14 C13 H13A 110.1(12) . . ?
C14 C13 H13B 109.8(12) . . ?
C13 C14 H14A 113.6(12) . . ?
C13 C14 H14B 109.1(11) . . ?
H14A C14 H14B 110.0(17) . . ?
N4 C14 C13 107.78(12) . . ?
N4 C14 H14A 109.6(12) . . ?
N4 C14 H14B 106.5(11) . . ?
C14 N4 Fe 112.27(8) . . ?
C15 N4 Fe 128.40(9) . . ?
C15 N4 C14 119.32(11) . . ?
N4 C15 H15 119.1(11) . . ?
N4 C15 C16 124.21(12) . . ?
C16 C15 H15 116.4(11) . . ?
C17 C16 C15 117.27(12) . . ?
C17 C16 C21 120.25(12) . . ?
C21 C16 C15 122.24(11) . . ?
C16 C17 H17 120.0(11) . . ?
C18 C17 C16 119.45(13) . . ?
C18 C17 H17 120.5(11) . . ?
C17 C18 Cl2 119.28(11) . . ?
C17 C18 C19 121.50(12) . . ?
C19 C18 Cl2 119.22(11) . . ?
C18 C19 H19 122.2(13) . . ?
C20 C19 C18 119.47(13) . . ?
C20 C19 H19 118.4(13) . . ?
C19 C20 H20 120.3(10) . . ?
C19 C20 C21 121.38(13) . . ?
C21 C20 H20 118.3(10) . . ?
C20 C21 C16 117.95(12) . . ?
O2 C21 C16 122.88(12) . . ?
O2 C21 C20 119.14(12) . . ?
C21 O2 Fe 134.05(8) . . ?
F1 B F3 110.29(13) . . ?
F2 B F1 108.64(13) . . ?
F2 B F3 107.97(12) . . ?
F4 B F1 110.12(13) . . ?
F4 B F2 109.42(14) . . ?
F4 B F3 110.35(13) . . ?
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
Fe O1 1.9215(10) . ?
Fe N1 2.1181(11) . ?
Fe N2 2.2311(12) . ?
Fe N3 2.2062(12) . ?
Fe N4 2.1139(11) . ?
Fe O2 1.9226(10) . ?
O1 C1 1.3155(15) . ?
C1 C2 1.4099(18) . ?
C1 C6 1.4158(18) . ?
C2 H2 0.91(2) . ?
C2 C3 1.3806(18) . ?
C3 H3 0.976(18) . ?
C3 C4 1.3953(18) . ?
C4 Cl1 1.7459(13) . ?
C4 C5 1.3747(18) . ?
C5 H5 0.91(2) . ?
C5 C6 1.4098(18) . ?
C6 C7 1.4430(18) . ?
C7 H7 0.930(19) . ?
C7 N1 1.2864(17) . ?
N1 C8 1.4733(17) . ?
C8 H8A 0.968(18) . ?
C8 H8B 0.96(2) . ?
C8 C9 1.5149(19) . ?
C9 H9A 0.975(18) . ?
C9 H9B 0.963(18) . ?
C9 N2 1.4829(19) . ?
N2 H2A 0.886(19) . ?
N2 C10 1.4945(18) . ?
C10 H10A 0.94(2) . ?
C10 H10B 0.97(2) . ?
C10 C11 1.510(2) . ?
C11 H11A 0.930(19) . ?
C11 H11B 0.922(19) . ?
C11 C12 1.522(2) . ?
C12 H12A 0.97(2) . ?
C12 H12B 0.97(2) . ?
C12 N3 1.4919(18) . ?
N3 H3A 0.79(2) . ?
N3 C13 1.485(2) . ?
C13 H13A 0.92(2) . ?
C13 H13B 0.95(2) . ?
C13 C14 1.514(2) . ?
C14 H14A 0.93(2) . ?
C14 H14B 0.928(19) . ?
C14 N4 1.4597(17) . ?
N4 C15 1.2819(17) . ?
C15 H15 0.935(19) . ?
C15 C16 1.4441(18) . ?
C16 C17 1.4108(17) . ?
C16 C21 1.4182(18) . ?
C17 H17 0.929(19) . ?
C17 C18 1.373(2) . ?
C18 Cl2 1.7413(13) . ?
C18 C19 1.393(2) . ?
C19 H19 0.89(2) . ?
C19 C20 1.3815(19) . ?
C20 H20 0.936(17) . ?
C20 C21 1.4098(18) . ?
C21 O2 1.3178(15) . ?
B F1 1.392(2) . ?
B F2 1.3897(19) . ?
B F3 1.3931(18) . ?
B F4 1.388(2) . ?
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
N3 H3A F1 0.79(2) 2.19(2) 2.9431(16) 160(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
Fe O1 C1 C2 -167.48(9) . . . . ?
Fe O1 C1 C6 11.5(2) . . . . ?
Fe N1 C8 C9 -20.61(14) . . . . ?
Fe N2 C10 C11 -33.08(17) . . . . ?
Fe N3 C13 C14 22.73(14) . . . . ?
Fe N4 C15 C16 8.90(19) . . . . ?
O1 C1 C2 C3 179.95(12) . . . . ?
O1 C1 C6 C5 179.80(12) . . . . ?
O1 C1 C6 C7 -4.6(2) . . . . ?
C1 C2 C3 C4 0.4(2) . . . . ?
C1 C6 C7 N1 1.0(2) . . . . ?
C2 C1 C6 C5 -1.22(19) . . . . ?
C2 C1 C6 C7 174.41(12) . . . . ?
C2 C3 C4 Cl1 -178.63(10) . . . . ?
C2 C3 C4 C5 -1.6(2) . . . . ?
C3 C4 C5 C6 1.3(2) . . . . ?
C4 C5 C6 C1 0.1(2) . . . . ?
C4 C5 C6 C7 -175.76(12) . . . . ?
Cl1 C4 C5 C6 178.33(10) . . . . ?
C5 C6 C7 N1 176.80(13) . . . . ?
C6 C1 C2 C3 0.94(19) . . . . ?
C6 C7 N1 Fe -3.0(2) . . . . ?
C6 C7 N1 C8 -176.41(12) . . . . ?
C7 N1 C8 C9 153.58(12) . . . . ?
N1 C8 C9 N2 52.29(14) . . . . ?
C8 C9 N2 Fe -56.48(11) . . . . ?
C8 C9 N2 C10 80.55(13) . . . . ?
C9 N2 C10 C11 -157.24(12) . . . . ?
N2 C10 C11 C12 64.99(17) . . . . ?
C10 C11 C12 N3 -80.26(17) . . . . ?
C11 C12 N3 Fe 56.37(16) . . . . ?
C11 C12 N3 C13 -75.91(16) . . . . ?
C12 N3 C13 C14 158.63(12) . . . . ?
N3 C13 C14 N4 -45.26(15) . . . . ?
C13 C14 N4 Fe 48.04(13) . . . . ?
C13 C14 N4 C15 -130.82(13) . . . . ?
C14 N4 C15 C16 -172.45(12) . . . . ?
N4 C15 C16 C17 179.68(12) . . . . ?
N4 C15 C16 C21 5.3(2) . . . . ?
C15 C16 C17 C18 -174.64(12) . . . . ?
C15 C16 C21 C20 174.28(12) . . . . ?
C15 C16 C21 O2 -3.67(19) . . . . ?
C16 C17 C18 Cl2 179.58(10) . . . . ?
C16 C17 C18 C19 0.1(2) . . . . ?
C16 C21 O2 Fe -14.57(19) . . . . ?
C17 C16 C21 C20 0.02(18) . . . . ?
C17 C16 C21 O2 -177.93(12) . . . . ?
C17 C18 C19 C20 0.0(2) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
Cl2 C18 C19 C20 -179.50(10) . . . . ?
C19 C20 C21 C16 0.07(19) . . . . ?
C19 C20 C21 O2 178.09(12) . . . . ?
C20 C21 O2 Fe 167.51(9) . . . . ?
C21 C16 C17 C18 -0.09(19) . . . . ?
