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#$Date: 2024-07-05 18:54:09 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292999 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/62/7716241.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_7716241
loop_
_publ_author_name
'Sundaresan, Sriram'
'Eppelsheimer, Julian'
'Gera, Esha'
'Wiener, Lukas'
'Carrella, Luca M.'
'Vignesh, Kuduva R.'
'Rentschler, Eva'
_publ_section_title
;
 A combined theoretical and experimental approach to determine the right
 choice of co-ligand to impart spin crossover in Fe(II) complexes based on
 1,3,4-oxadiazole ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10303
_journal_page_last               10317
_journal_paper_doi               10.1039/d4dt01141d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C22 H18 Fe N8 O S2, C2 H3 N'
_chemical_formula_sum            'C24 H21 Fe N9 O S2'
_chemical_formula_weight         571.47
_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   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-03-04
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6020)
;
_audit_update_record
;
2024-04-16 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 141.138(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4394(3)
_cell_length_b                   11.5893(2)
_cell_length_c                   23.9234(4)
_cell_measurement_reflns_used    66928
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.97
_cell_measurement_theta_min      2.10
_cell_volume                     2685.88(14)
_computing_cell_refinement
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.154.0 (STOE, 2019)
;
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 100K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_details
;
 2894 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            48282
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.782
_diffrn_reflns_theta_min         2.102
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.6395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7725
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0441P)²+0.1757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0730
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6373
_reflns_number_total             7725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01141d2.cif
_cod_data_source_block           je-234-2
_cod_depositor_comments
'Adding full bibliography for 7716239--7716246.cif.'
_cod_original_cell_volume        2685.90(11)
_cod_database_code               7716241
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C17(H17), C12(H12), C20(H20), C15(H15), C7(H7), C18(H18), C5(H5),
 C6(H6), C13(H13), C19(H19), C14(H14)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C)
;
_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
Fe1 Fe 0.93715(2) 0.08929(2) 0.80193(2) 0.01854(5) Uani 1 1 d . . . . .
S1 S 1.32194(3) 0.07748(3) 0.86362(2) 0.03159(8) Uani 1 1 d . . . . .
S2 S 1.11317(4) 0.42184(3) 0.98522(2) 0.03571(8) Uani 1 1 d . . . . .
O1 O 0.57510(8) -0.07167(6) 0.68186(5) 0.01982(15) Uani 1 1 d . . . . .
N4 N 0.84442(9) -0.06553(7) 0.70875(6) 0.01865(17) Uani 1 1 d . . . . .
N5 N 1.01419(9) -0.06196(8) 0.88825(6) 0.02094(17) Uani 1 1 d . . . . .
N1 N 0.74622(9) 0.04942(8) 0.75408(6) 0.02050(17) Uani 1 1 d . . . . .
N2 N 0.68403(9) 0.07829(8) 0.77388(6) 0.02147(18) Uani 1 1 d . . . . .
N6 N 0.80444(9) 0.15962(8) 0.66860(6) 0.02083(17) Uani 1 1 d . . . . .
N3 N 0.41359(10) -0.10162(9) 0.69396(7) 0.02560(19) Uani 1 1 d . . . . .
N7 N 1.11205(10) 0.08204(8) 0.83802(7) 0.0264(2) Uani 1 1 d . . . . .
N8 N 0.98928(11) 0.23253(9) 0.87214(8) 0.0325(2) Uani 1 1 d . . . . .
C2 C 0.58366(11) 0.00560(9) 0.72937(7) 0.01985(19) Uani 1 1 d . . . . .
C11 C 0.98243(11) -0.16496(9) 0.84943(7) 0.0203(2) Uani 1 1 d . . . . .
C1 C 0.67874(10) -0.03710(9) 0.70013(7) 0.01925(19) Uani 1 1 d . . . . .
C3 C 0.48172(10) -0.00107(10) 0.72333(7) 0.0214(2) Uani 1 1 d . . . . .
C16 C 0.78099(11) 0.08902(9) 0.61306(7) 0.0208(2) Uani 1 1 d . . . . .
C21 C 1.20040(11) 0.07903(8) 0.84951(7) 0.0200(2) Uani 1 1 d . . . . .
C8 C 0.70308(11) -0.09385(9) 0.65746(7) 0.0211(2) Uani 1 1 d . . . . .
H8A H 0.693056 -0.178479 0.656327 0.025 Uiso 1 1 calc R U . . .
H8B H 0.634173 -0.066524 0.595294 0.025 Uiso 1 1 calc R U . . .
C4 C 0.45994(12) 0.09470(10) 0.74638(8) 0.0269(2) Uani 1 1 d . . . . .
H4 H 0.511965 0.163495 0.767780 0.032 Uiso 1 1 calc R U . . .
C9 C 0.94179(11) -0.16094(9) 0.76827(7) 0.0215(2) Uani 1 1 d . . . . .
H9A H 1.025302 -0.150407 0.786944 0.026 Uiso 1 1 calc R U . . .
H9B H 0.898252 -0.235021 0.735724 0.026 Uiso 1 1 calc R U . . .
C17 C 0.70510(12) 0.12311(10) 0.52858(8) 0.0255(2) Uani 1 1 d . . . . .
H17 H 0.690767 0.071743 0.490982 0.031 Uiso 1 1 calc R U . . .
C12 C 0.99067(12) -0.26736(9) 0.88343(8) 0.0254(2) Uani 1 1 d . . . . .
H12 H 0.965456 -0.338442 0.853821 0.031 Uiso 1 1 calc R U . . .
C10 C 0.84262(11) -0.03040(9) 0.64840(7) 0.0209(2) Uani 1 1 d . . . . .
H10A H 0.786921 -0.085691 0.598359 0.025 Uiso 1 1 calc R U . . .
H10B H 0.937761 -0.030216 0.681103 0.025 Uiso 1 1 calc R U . . .
C20 C 0.74857(11) 0.26588(9) 0.63935(8) 0.0244(2) Uani 1 1 d . . . . .
H20 H 0.762820 0.315498 0.677589 0.029 Uiso 1 1 calc R U . . .
N9 N 0.46680(13) 0.14048(12) 0.55589(9) 0.0459(3) Uani 1 1 d . . . . .
C15 C 1.06064(12) -0.06040(10) 0.96444(8) 0.0264(2) Uani 1 1 d . . . . .
H15 H 1.085626 0.011623 0.993040 0.032 Uiso 1 1 calc R U . . .
C22 C 1.04142(11) 0.31132(9) 0.91951(8) 0.0238(2) Uani 1 1 d . . . . .
C7 C 0.31807(12) -0.10708(11) 0.68631(8) 0.0290(2) Uani 1 1 d . . . . .
H7 H 0.268673 -0.177273 0.666029 0.035 Uiso 1 1 calc R U . . .
C18 C 0.65056(13) 0.23386(10) 0.50017(8) 0.0305(3) Uani 1 1 d . . . . .
H18 H 0.599591 0.259911 0.443065 0.037 Uiso 1 1 calc R U . . .
C5 C 0.35933(13) 0.08586(11) 0.73690(9) 0.0318(3) Uani 1 1 d . . . . .
H5 H 0.340316 0.149273 0.751305 0.038 Uiso 1 1 calc R U . . .
C6 C 0.28714(12) -0.01638(12) 0.70625(8) 0.0312(3) Uani 1 1 d . . . . .
H6 H 0.217549 -0.024237 0.699000 0.037 Uiso 1 1 calc R U . . .
C13 C 1.03636(14) -0.26441(11) 0.96142(9) 0.0317(3) Uani 1 1 d . . . . .
H13 H 1.041867 -0.333205 0.985663 0.038 Uiso 1 1 calc R U . . .
C19 C 0.67124(12) 0.30586(10) 0.55591(8) 0.0302(3) Uani 1 1 d . . . . .
H19 H 0.633061 0.381357 0.537233 0.036 Uiso 1 1 calc R U . . .
C14 C 1.07377(14) -0.15905(11) 1.00320(8) 0.0325(3) Uani 1 1 d . . . . .
H14 H 1.107808 -0.154690 1.057492 0.039 Uiso 1 1 calc R U . . .
C23 C 0.43502(14) 0.22386(14) 0.56163(9) 0.0408(3) Uani 1 1 d . . . . .
C24 C 0.3927(2) 0.33087(18) 0.56762(12) 0.0695(6) Uani 1 1 d . . . . .
H24A H 0.452952 0.393945 0.585627 0.104 Uiso 1 1 calc R U . . .
H24B H 0.399882 0.321954 0.611843 0.104 Uiso 1 1 calc R U . . .
H24C H 0.297019 0.348571 0.509421 0.104 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 0.0033 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'
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'
S S 0.1246 0.1234 '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
N5 Fe1 N4 76.31(3) . . ?
N5 Fe1 N1 81.39(3) . . ?
N1 Fe1 N4 76.32(3) . . ?
N6 Fe1 N4 73.12(3) . . ?
N6 Fe1 N5 149.23(3) . . ?
N6 Fe1 N1 88.05(3) . . ?
N7 Fe1 N4 89.89(4) . . ?
N7 Fe1 N5 90.00(4) . . ?
N7 Fe1 N1 165.10(4) . . ?
N7 Fe1 N6 93.36(4) . . ?
N8 Fe1 N4 171.35(4) . . ?
N8 Fe1 N5 107.22(4) . . ?
N8 Fe1 N1 96.22(4) . . ?
N8 Fe1 N6 102.59(4) . . ?
N8 Fe1 N7 97.94(4) . . ?
C1 O1 C2 102.30(8) . . ?
C8 N4 Fe1 112.29(6) . . ?
C9 N4 Fe1 104.62(6) . . ?
C9 N4 C8 111.67(8) . . ?
C9 N4 C10 112.27(8) . . ?
C10 N4 Fe1 104.84(6) . . ?
C10 N4 C8 110.83(8) . . ?
C11 N5 Fe1 114.47(7) . . ?
C15 N5 Fe1 125.84(7) . . ?
C15 N5 C11 118.06(10) . . ?
N2 N1 Fe1 139.23(7) . . ?
C1 N1 Fe1 112.98(7) . . ?
C1 N1 N2 106.95(8) . . ?
C2 N2 N1 105.23(8) . . ?
C16 N6 Fe1 115.82(7) . . ?
C20 N6 Fe1 126.03(8) . . ?
C20 N6 C16 118.14(10) . . ?
C7 N3 C3 116.28(10) . . ?
C21 N7 Fe1 173.55(10) . . ?
C22 N8 Fe1 168.16(10) . . ?
O1 C2 C3 118.76(9) . . ?
N2 C2 O1 112.85(9) . . ?
N2 C2 C3 128.38(10) . . ?
N5 C11 C9 115.06(9) . . ?
N5 C11 C12 122.35(10) . . ?
C12 C11 C9 122.56(10) . . ?
O1 C1 C8 121.04(9) . . ?
N1 C1 O1 112.64(9) . . ?
N1 C1 C8 126.28(9) . . ?
N3 C3 C2 116.11(10) . . ?
N3 C3 C4 124.49(10) . . ?
C4 C3 C2 119.39(10) . . ?
N6 C16 C17 122.47(10) . . ?
N6 C16 C10 115.82(9) . . ?
C17 C16 C10 121.70(10) . . ?
N7 C21 S1 178.49(10) . . ?
N4 C8 C1 109.22(8) . . ?
N4 C8 H8A 109.8 . . ?
N4 C8 H8B 109.8 . . ?
C1 C8 H8A 109.8 . . ?
C1 C8 H8B 109.8 . . ?
H8A C8 H8B 108.3 . . ?
C3 C4 H4 121.3 . . ?
C5 C4 C3 117.47(11) . . ?
C5 C4 H4 121.3 . . ?
N4 C9 C11 110.85(8) . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
C11 C9 H9A 109.5 . . ?
C11 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.60(11) . . ?
C18 C17 H17 120.7 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.02(11) . . ?
C13 C12 H12 120.5 . . ?
N4 C10 C16 108.87(8) . . ?
N4 C10 H10A 109.9 . . ?
N4 C10 H10B 109.9 . . ?
C16 C10 H10A 109.9 . . ?
C16 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N6 C20 H20 118.6 . . ?
N6 C20 C19 122.72(11) . . ?
C19 C20 H20 118.6 . . ?
N5 C15 H15 118.5 . . ?
N5 C15 C14 122.92(11) . . ?
C14 C15 H15 118.5 . . ?
N8 C22 S2 179.58(10) . . ?
N3 C7 H7 118.1 . . ?
N3 C7 C6 123.79(11) . . ?
C6 C7 H7 118.1 . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.28(11) . . ?
C19 C18 H18 120.4 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.17(11) . . ?
C6 C5 H5 120.4 . . ?
C7 C6 H6 120.6 . . ?
C5 C6 C7 118.80(11) . . ?
C5 C6 H6 120.6 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.72(11) . . ?
C14 C13 H13 120.6 . . ?
C20 C19 H19 120.6 . . ?
C18 C19 C20 118.76(11) . . ?
C18 C19 H19 120.6 . . ?
C15 C14 C13 118.86(11) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
N9 C23 C24 179.18(16) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 N4 2.2952(9) . ?
Fe1 N5 2.2197(9) . ?
Fe1 N1 2.2268(9) . ?
Fe1 N6 2.2042(10) . ?
Fe1 N7 2.1008(10) . ?
Fe1 N8 2.0297(11) . ?
S1 C21 1.6275(11) . ?
S2 C22 1.6208(11) . ?
O1 C2 1.3702(12) . ?
O1 C1 1.3501(12) . ?
N4 C8 1.4851(13) . ?
N4 C9 1.4753(13) . ?
N4 C10 1.4794(14) . ?
N5 C11 1.3487(14) . ?
N5 C15 1.3421(15) . ?
N1 N2 1.4025(12) . ?
N1 C1 1.2894(13) . ?
N2 C2 1.2943(14) . ?
N6 C16 1.3480(14) . ?
N6 C20 1.3454(14) . ?
N3 C3 1.3444(14) . ?
N3 C7 1.3387(15) . ?
N7 C21 1.1635(15) . ?
N8 C22 1.1599(15) . ?
C2 C3 1.4663(15) . ?
C11 C9 1.5060(15) . ?
C11 C12 1.3874(15) . ?
C1 C8 1.4875(14) . ?
C3 C4 1.3920(16) . ?
C16 C17 1.3876(16) . ?
C16 C10 1.5109(15) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3880(16) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3881(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3894(18) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3834(17) . ?
N9 C23 1.139(2) . ?
C15 H15 0.9500 . ?
C15 C14 1.3840(18) . ?
C7 H7 0.9500 . ?
C7 C6 1.3840(18) . ?
C18 H18 0.9500 . ?
C18 C19 1.3832(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.3825(19) . ?
C6 H6 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.3873(18) . ?
C19 H19 0.9500 . ?
C14 H14 0.9500 . ?
C23 C24 1.460(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
Fe1 N4 C8 C1 -16.67(10) . . . . ?
Fe1 N4 C9 C11 45.28(9) . . . . ?
Fe1 N4 C10 C16 -48.12(9) . . . . ?
Fe1 N5 C11 C9 18.31(11) . . . . ?
Fe1 N5 C11 C12 -163.54(8) . . . . ?
Fe1 N5 C15 C14 162.88(10) . . . . ?
Fe1 N1 N2 C2 -168.14(9) . . . . ?
Fe1 N1 C1 O1 170.71(7) . . . . ?
Fe1 N1 C1 C8 -11.58(14) . . . . ?
Fe1 N6 C16 C17 -176.82(8) . . . . ?
Fe1 N6 C16 C10 3.20(11) . . . . ?
Fe1 N6 C20 C19 176.96(8) . . . . ?
O1 C2 C3 N3 19.36(14) . . . . ?
O1 C2 C3 C4 -159.74(10) . . . . ?
O1 C1 C8 N4 -162.58(9) . . . . ?
N5 C11 C9 N4 -44.99(12) . . . . ?
N5 C11 C12 C13 -1.56(17) . . . . ?
N5 C15 C14 C13 -0.5(2) . . . . ?
N1 N2 C2 O1 0.95(12) . . . . ?
N1 N2 C2 C3 -177.79(10) . . . . ?
N1 C1 C8 N4 19.89(15) . . . . ?
N2 N1 C1 O1 -0.87(12) . . . . ?
N2 N1 C1 C8 176.84(10) . . . . ?
N2 C2 C3 N3 -161.96(11) . . . . ?
N2 C2 C3 C4 18.94(18) . . . . ?
N6 C16 C17 C18 -0.49(17) . . . . ?
N6 C16 C10 N4 31.99(12) . . . . ?
N6 C20 C19 C18 -0.12(17) . . . . ?
N3 C3 C4 C5 -1.07(18) . . . . ?
N3 C7 C6 C5 -0.8(2) . . . . ?
C2 O1 C1 N1 1.37(11) . . . . ?
C2 O1 C1 C8 -176.47(10) . . . . ?
C2 C3 C4 C5 177.95(11) . . . . ?
C11 N5 C15 C14 -1.70(17) . . . . ?
C11 C12 C13 C14 -0.76(18) . . . . ?
C1 O1 C2 N2 -1.42(12) . . . . ?
C1 O1 C2 C3 177.46(9) . . . . ?
C1 N1 N2 C2 -0.06(12) . . . . ?
C3 N3 C7 C6 0.36(18) . . . . ?
C3 C4 C5 C6 0.57(19) . . . . ?
C16 N6 C20 C19 -1.45(16) . . . . ?
C16 C17 C18 C19 -1.13(18) . . . . ?
C8 N4 C9 C11 -76.41(11) . . . . ?
C8 N4 C10 C16 73.25(10) . . . . ?
C4 C5 C6 C7 0.3(2) . . . . ?
C9 N4 C8 C1 100.48(10) . . . . ?
C9 N4 C10 C16 -161.11(8) . . . . ?
C9 C11 C12 C13 176.45(11) . . . . ?
C17 C16 C10 N4 -147.99(10) . . . . ?
C17 C18 C19 C20 1.41(18) . . . . ?
C12 C11 C9 N4 136.86(10) . . . . ?
C12 C13 C14 C15 1.8(2) . . . . ?
C10 N4 C8 C1 -133.55(9) . . . . ?
C10 N4 C9 C11 158.41(9) . . . . ?
C10 C16 C17 C18 179.49(10) . . . . ?
C20 N6 C16 C17 1.76(15) . . . . ?
C20 N6 C16 C10 -178.22(9) . . . . ?
C15 N5 C11 C9 -175.38(9) . . . . ?
C15 N5 C11 C12 2.77(16) . . . . ?
C7 N3 C3 C2 -178.44(10) . . . . ?
C7 N3 C3 C4 0.60(17) . . . . ?
