#------------------------------------------------------------------------------
#$Date: 2023-10-03 01:53:09 +0300 (Tue, 03 Oct 2023) $
#$Revision: 286630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/40/7714085.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_7714085
loop_
_publ_author_name
'Kulmaczewski, Rafal'
'Halcrow, Malcolm'
_publ_section_title
;
 Iron(II) Complexes of 2,6-Bis(imidazo[1,2‑a]pyridin-2-yl)pyridine
 and Related Ligands with Annelated Distal Heterocyclic Donors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02747C
_journal_year                    2023
_chemical_formula_moiety         'C38 H26 Fe N10, 2(B F4), C2 H3 N'
_chemical_formula_sum            'C40 H29 B2 F8 Fe N11'
_chemical_formula_weight         893.21
_chemical_name_systematic
'Bis[2,6-Bis(imidazo[1,2-a]pyridin-2-yl)pyridine]iron(II)ditetrafluoroborate acetonitrile solvate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-07-26
_audit_creation_method
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_audit_update_record
;
2023-08-15 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4421(3)
_cell_length_b                   12.9696(3)
_cell_length_c                   25.2174(8)
_cell_measurement_reflns_used    4286
_cell_measurement_temperature    119.99(17)
_cell_measurement_theta_max      73.14
_cell_measurement_theta_min      4.89
_cell_volume                     4069.31(19)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(17)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10690
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         73.791
_diffrn_reflns_theta_min         3.505
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.694
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle fragment'
_exptl_crystal_F_000             1816
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile/diethyl ether'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4029
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0768
_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)+(0.1218P)²+5.7869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2281
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3054
_reflns_number_total             4029
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02747c2.cif
_cod_data_source_block           rk146a
_cod_database_code               7714085
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C34A-C35A
 1.48 with sigma of 0.02
 C34B-C35B
 1.48 with sigma of 0.02
 C35A-N36A
 1.15 with sigma of 0.02
 C35B-N36B
 1.15 with sigma of 0.02
 C34A-N36A
 2.63 with sigma of 0.02
 C34B-N36B
 2.63 with sigma of 0.02
3. Others
 Fixed Sof: B29(0.5) F30(0.5) F31(0.5) F32(0.5) F33(0.5) C35A(0.25) C34A(0.25)
 H34A(0.25) H34B(0.25) H34C(0.25) N36A(0.25) C34B(0.25) H34D(0.25) H34E(0.25)
 H34F(0.25) C35B(0.25) N36B(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25)
4.b Idealised Me refined as rotating group:
 C34A(H34A,H34B,H34C), C34B(H34D,H34E,H34F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'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 0.250000 0.750000 0.08604(3) 0.0283(3) Uani 1 2 d S T P . .
N2 N 0.3638(3) 0.6228(2) 0.08334(13) 0.0291(7) Uani 1 1 d . . . . .
C3 C 0.4520(3) 0.6243(3) 0.11397(17) 0.0328(9) Uani 1 1 d . . . . .
C4 C 0.5266(4) 0.5446(3) 0.1120(2) 0.0422(10) Uani 1 1 d . . . . .
H4 H 0.590288 0.547251 0.132730 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5066(4) 0.4619(4) 0.0794(2) 0.0450(11) Uani 1 1 d . . . . .
H5 H 0.555603 0.405720 0.078580 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4157(4) 0.4597(3) 0.0479(2) 0.0441(11) Uani 1 1 d . . . . .
H6 H 0.401326 0.402844 0.025166 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3455(4) 0.5440(3) 0.05045(18) 0.0348(9) Uani 1 1 d . . . . .
C8 C 0.4580(4) 0.7150(3) 0.14745(17) 0.0337(9) Uani 1 1 d . . . . .
N9 N 0.3731(3) 0.7843(3) 0.14604(14) 0.0315(7) Uani 1 1 d . . . . .
C10 C 0.3978(3) 0.8586(3) 0.18006(16) 0.0332(9) Uani 1 1 d . . . . .
C11 C 0.3424(4) 0.9483(3) 0.19528(19) 0.0430(11) Uani 1 1 d . . . . .
H11 H 0.273764 0.963319 0.180651 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3874(5) 1.0130(4) 0.2308(2) 0.0554(14) Uani 1 1 d . . . . .
H12 H 0.349808 1.073162 0.241671 0.066 Uiso 1 1 calc R U . . .
C13 C 0.4909(5) 0.9916(4) 0.2522(2) 0.0599(15) Uani 1 1 d . . . . .
H13 H 0.522119 1.038463 0.276657 0.072 Uiso 1 1 calc R U . . .
C14 C 0.5461(5) 0.9046(4) 0.2380(2) 0.0512(13) Uani 1 1 d . . . . .
H14 H 0.615164 0.890303 0.252374 0.061 Uiso 1 1 calc R U . . .
N15 N 0.4986(3) 0.8385(3) 0.20248(14) 0.0381(8) Uani 1 1 d . . . . .
C16 C 0.5355(4) 0.7468(3) 0.18160(18) 0.0377(10) Uani 1 1 d . . . . .
H16 H 0.601397 0.713069 0.189459 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2494(4) 0.5559(3) 0.01861(18) 0.0354(9) Uani 1 1 d . . . . .
N18 N 0.1859(3) 0.6421(2) 0.02714(14) 0.0306(7) Uani 1 1 d . . . . .
C19 C 0.1042(4) 0.6333(3) -0.00675(18) 0.0376(10) Uani 1 1 d . . . . .
C20 C 0.0148(4) 0.6963(3) -0.0157(2) 0.0437(11) Uani 1 1 d . . . . .
H20 H 0.005302 0.757820 0.004196 0.052 Uiso 1 1 calc R U . . .
C21 C -0.0581(5) 0.6691(4) -0.0531(2) 0.0533(13) Uani 1 1 d . . . . .
H21 H -0.118627 0.712043 -0.059416 0.064 Uiso 1 1 calc R U . . .
C22 C -0.0450(5) 0.5775(4) -0.0826(2) 0.0594(15) Uani 1 1 d . . . . .
H22 H -0.097375 0.558759 -0.108271 0.071 Uiso 1 1 calc R U . . .
C23 C 0.0413(5) 0.5163(4) -0.0748(2) 0.0569(15) Uani 1 1 d . . . . .
H23 H 0.050792 0.455384 -0.095155 0.068 Uiso 1 1 calc R U . . .
N24 N 0.1154(3) 0.5439(3) -0.03662(17) 0.0449(10) Uani 1 1 d . . . . .
C25 C 0.2086(4) 0.4956(4) -0.0206(2) 0.0455(11) Uani 1 1 d . . . . .
H25 H 0.238035 0.433277 -0.034067 0.055 Uiso 1 1 calc R U . . .
B26 B 0.750000 0.750000 0.0929(3) 0.0447(18) Uani 1 2 d S T P . .
F27 F 0.6621(3) 0.7308(3) 0.06149(14) 0.0638(9) Uani 1 1 d . . . . .
F28 F 0.7324(3) 0.8356(2) 0.12539(13) 0.0545(8) Uani 1 1 d . . . . .
B29 B 0.2298(16) 0.251(4) 0.1767(5) 0.052(6) Uani 0.5 1 d . . P A -1
F30 F 0.1180(6) 0.2641(5) 0.1762(3) 0.0680(19) Uani 0.5 1 d . . P A -1
F31 F 0.2770(17) 0.3329(18) 0.1544(9) 0.082(5) Uani 0.5 1 d . . P A -1
F32 F 0.2524(18) 0.1588(17) 0.1491(9) 0.082(6) Uani 0.5 1 d . . P A -1
F33 F 0.263(3) 0.243(3) 0.2294(2) 0.052(5) Uani 0.5 1 d . . P A -1
C35A C 0.8187(19) 0.3545(18) 0.1666(9) 0.059(6) Uiso 0.25 1 d D . P B 1
C34A C 0.901(3) 0.277(3) 0.1823(16) 0.098(11) Uiso 0.25 1 d D . P B 1
H34A H 0.914279 0.282156 0.220490 0.147 Uiso 0.25 1 calc R U P B 1
H34B H 0.967903 0.290514 0.162967 0.147 Uiso 0.25 1 calc R U P B 1
H34C H 0.875000 0.207774 0.173710 0.147 Uiso 0.25 1 calc R U P B 1
N36A N 0.752(2) 0.400(2) 0.1482(12) 0.096(8) Uiso 0.25 1 d D . P B 1
C34B C 0.857(3) 0.308(2) 0.1970(10) 0.080(8) Uiso 0.25 1 d D . P C 2
H34D H 0.826281 0.376216 0.204041 0.121 Uiso 0.25 1 calc R U P C 2
H34E H 0.935259 0.313188 0.194798 0.121 Uiso 0.25 1 calc R U P C 2
H34F H 0.837168 0.260731 0.225736 0.121 Uiso 0.25 1 calc R U P C 2
C35B C 0.812(3) 0.266(3) 0.1440(13) 0.115(13) Uiso 0.25 1 d D . P C 2
N36B N 0.7668(19) 0.1961(19) 0.1249(9) 0.077(6) Uiso 0.25 1 d D . P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 '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
N2 Fe1 N2 176.42(18) 2_565 . ?
N2 Fe1 N9 73.84(13) . . ?
N2 Fe1 N9 108.75(12) . 2_565 ?
N2 Fe1 N18 74.41(12) . . ?
N2 Fe1 N18 103.08(12) . 2_565 ?
N9 Fe1 N9 93.03(19) 2_565 . ?
N18 Fe1 N9 148.15(12) . . ?
N18 Fe1 N9 94.79(13) . 2_565 ?
N18 Fe1 N18 94.64(19) . 2_565 ?
C3 N2 Fe1 120.2(3) . . ?
C7 N2 Fe1 119.3(3) . . ?
C7 N2 C3 120.5(3) . . ?
N2 C3 C4 120.9(4) . . ?
N2 C3 C8 112.9(3) . . ?
C4 C3 C8 126.2(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(4) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 121.1 . . ?
C5 C6 C7 117.8(4) . . ?
C7 C6 H6 121.1 . . ?
N2 C7 C6 121.3(4) . . ?
N2 C7 C17 113.8(4) . . ?
C6 C7 C17 124.9(4) . . ?
N9 C8 C3 118.2(4) . . ?
C16 C8 C3 130.7(4) . . ?
C16 C8 N9 111.1(4) . . ?
C8 N9 Fe1 114.6(3) . . ?
C10 N9 Fe1 138.9(3) . . ?
C10 N9 C8 106.1(4) . . ?
N9 C10 C11 131.6(4) . . ?
N9 C10 N15 109.5(4) . . ?
N15 C10 C11 118.9(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.5(5) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(5) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 121.1 . . ?
C13 C14 N15 117.9(5) . . ?
N15 C14 H14 121.1 . . ?
C14 N15 C10 122.2(4) . . ?
C14 N15 C16 130.1(4) . . ?
C16 N15 C10 107.7(3) . . ?
C8 C16 N15 105.5(4) . . ?
C8 C16 H16 127.2 . . ?
N15 C16 H16 127.2 . . ?
N18 C17 C7 118.1(4) . . ?
C25 C17 C7 130.5(4) . . ?
C25 C17 N18 111.4(4) . . ?
C17 N18 Fe1 114.4(3) . . ?
C19 N18 Fe1 140.1(3) . . ?
C19 N18 C17 105.4(3) . . ?
N18 C19 C20 131.3(4) . . ?
N18 C19 N24 110.0(4) . . ?
N24 C19 C20 118.6(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(4) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.6 . . ?
C22 C23 N24 118.8(5) . . ?
N24 C23 H23 120.6 . . ?
C23 N24 C19 121.8(4) . . ?
C25 N24 C19 107.7(4) . . ?
C25 N24 C23 130.4(4) . . ?
C17 C25 N24 105.4(4) . . ?
C17 C25 H25 127.3 . . ?
N24 C25 H25 127.3 . . ?
F27 B26 F27 109.5(7) 2_665 . ?
F27 B26 F28 110.9(2) . . ?
F27 B26 F28 108.64(19) . 2_665 ?
F28 B26 F28 108.2(6) 2_665 . ?
F30 B29 F32 107(3) . . ?
F31 B29 F30 110(3) . . ?
F31 B29 F32 112.2(14) . . ?
F31 B29 F33 109(3) . . ?
F33 B29 F30 108.3(16) . . ?
F33 B29 F32 110(3) . . ?
N36A C35A C34A 168(3) . . ?
C35A C34A H34A 109.5 . . ?
C35A C34A H34B 109.5 . . ?
C35A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C35B C34B H34D 109.5 . . ?
C35B C34B H34E 109.5 . . ?
C35B C34B H34F 109.5 . . ?
N36B C35B C34B 143(3) . . ?
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 N2 2.175(3) . ?
Fe1 N9 2.199(4) . ?
Fe1 N18 2.191(3) . ?
N2 C3 1.343(5) . ?
N2 C7 1.335(5) . ?
C3 C4 1.391(6) . ?
C3 C8 1.450(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(6) . ?
C7 C17 1.448(6) . ?
C8 N9 1.387(6) . ?
C8 C16 1.358(6) . ?
N9 C10 1.327(5) . ?
C10 C11 1.406(6) . ?
C10 N15 1.400(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.349(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.423(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.369(7) . ?
C14 H14 0.9500 . ?
C14 N15 1.374(6) . ?
N15 C16 1.379(5) . ?
C16 H16 0.9500 . ?
C17 N18 1.386(5) . ?
C17 C25 1.359(6) . ?
N18 C19 1.333(6) . ?
C19 C20 1.399(6) . ?
C19 N24 1.390(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.354(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.412(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.349(8) . ?
C23 H23 0.9500 . ?
C23 N24 1.380(6) . ?
N24 C25 1.379(6) . ?
C25 H25 0.9500 . ?
B26 F27 1.373(6) . ?
B26 F28 1.397(6) . ?
B29 F30 1.40(2) . ?
B29 F31 1.33(4) . ?
B29 F32 1.42(5) . ?
B29 F33 1.396(17) . ?
C35A C34A 1.488(16) . ?
C35A N36A 1.121(16) . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C34B C35B 1.544(18) . ?
C35B N36B 1.177(18) . ?
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 N2 C3 C4 -178.7(3) . . . . ?
Fe1 N2 C3 C8 1.5(5) . . . . ?
Fe1 N2 C7 C6 -179.1(3) . . . . ?
Fe1 N2 C7 C17 1.6(5) . . . . ?
Fe1 N9 C10 C11 7.7(8) . . . . ?
Fe1 N9 C10 N15 -171.6(3) . . . . ?
Fe1 N18 C19 C20 -4.8(9) . . . . ?
Fe1 N18 C19 N24 175.6(3) . . . . ?
N2 C3 C4 C5 -2.4(7) . . . . ?
N2 C3 C8 N9 2.9(6) . . . . ?
N2 C3 C8 C16 -176.6(5) . . . . ?
N2 C7 C17 N18 -3.0(6) . . . . ?
N2 C7 C17 C25 176.0(5) . . . . ?
C3 N2 C7 C6 1.8(6) . . . . ?
C3 N2 C7 C17 -177.6(4) . . . . ?
C3 C4 C5 C6 2.2(8) . . . . ?
C3 C8 N9 Fe1 -5.8(5) . . . . ?
C3 C8 N9 C10 179.5(4) . . . . ?
C3 C8 C16 N15 179.8(4) . . . . ?
C4 C3 C8 N9 -176.8(4) . . . . ?
C4 C3 C8 C16 3.6(8) . . . . ?
C4 C5 C6 C7 -0.2(8) . . . . ?
C5 C6 C7 N2 -1.9(7) . . . . ?
C5 C6 C7 C17 177.4(5) . . . . ?
C6 C7 C17 N18 177.7(4) . . . . ?
C6 C7 C17 C25 -3.3(8) . . . . ?
C7 N2 C3 C4 0.4(6) . . . . ?
C7 N2 C3 C8 -179.4(4) . . . . ?
C7 C17 N18 Fe1 3.0(5) . . . . ?
C7 C17 N18 C19 -179.8(4) . . . . ?
C7 C17 C25 N24 179.7(5) . . . . ?
C8 C3 C4 C5 177.4(5) . . . . ?
C8 N9 C10 C11 -179.6(5) . . . . ?
C8 N9 C10 N15 1.1(5) . . . . ?
N9 C8 C16 N15 0.2(5) . . . . ?
N9 C10 C11 C12 -178.9(5) . . . . ?
N9 C10 N15 C14 178.0(4) . . . . ?
N9 C10 N15 C16 -1.0(5) . . . . ?
C10 C11 C12 C13 1.0(9) . . . . ?
C10 N15 C16 C8 0.5(5) . . . . ?
C11 C10 N15 C14 -1.4(7) . . . . ?
C11 C10 N15 C16 179.6(4) . . . . ?
C11 C12 C13 C14 -1.2(10) . . . . ?
C12 C13 C14 N15 0.1(9) . . . . ?
C13 C14 N15 C10 1.2(8) . . . . ?
C13 C14 N15 C16 179.9(5) . . . . ?
C14 N15 C16 C8 -178.5(5) . . . . ?
N15 C10 C11 C12 0.2(7) . . . . ?
C16 C8 N9 Fe1 173.9(3) . . . . ?
C16 C8 N9 C10 -0.8(5) . . . . ?
C17 N18 C19 C20 179.2(5) . . . . ?
C17 N18 C19 N24 -0.4(5) . . . . ?
N18 C17 C25 N24 -1.2(6) . . . . ?
N18 C19 C20 C21 -179.6(5) . . . . ?
N18 C19 N24 C23 179.9(5) . . . . ?
N18 C19 N24 C25 -0.3(6) . . . . ?
C19 C20 C21 C22 0.4(9) . . . . ?
C19 N24 C25 C17 0.9(6) . . . . ?
C20 C19 N24 C23 0.3(8) . . . . ?
C20 C19 N24 C25 -179.9(5) . . . . ?
C20 C21 C22 C23 -1.0(10) . . . . ?
C21 C22 C23 N24 1.2(10) . . . . ?
C22 C23 N24 C19 -0.9(9) . . . . ?
C22 C23 N24 C25 179.4(6) . . . . ?
C23 N24 C25 C17 -179.4(6) . . . . ?
N24 C19 C20 C21 -0.1(7) . . . . ?
C25 C17 N18 Fe1 -176.2(3) . . . . ?
C25 C17 N18 C19 1.0(5) . . . . ?
C34B C35B N36B C35B 78(6) . . . 2_655 ?
C34B C35B N36B N36B 121(8) . . . 2_655 ?
C35B C35B N36B N36B 44(3) 2_655 . . 2_655 ?
N36B C35B N36B C35B -44(3) 2_655 . . 2_655 ?
