#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306032.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_4306032
loop_
_publ_author_name
'Gaelle Dupouy'
'Mathieu Marchivie'
'Smail Triki'
'Jean Sala-Pala'
'Jean-Yves Salaün'
'Carlos J. Gómez-García'
'Philippe Guionneau'
_publ_contact_author_address
;UMR CNRS 6521, Université de Bretagne Occidentale,
 BP 809, 29285 Brest Cedex (France)'
;
_publ_contact_author_email       triki@univ-brest.fr
_publ_contact_author_fax         +33298017001
_publ_contact_author_name        'TRIKI Smail'
_publ_contact_author_phone       +33298016146
_publ_section_title
;
The Key Role of the Intermolecular π-π Interactions in the Presence of
Spin Crossover in Neutral [Fe(abpt)2A2] Complexes (A = Terminal Monoanion N
Ligand)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8921
_journal_page_last               8931
_journal_paper_doi               10.1021/ic800955r
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H30 Fe1 N20 O2'
_chemical_formula_sum            'C42 H30 Fe N20 O2'
_chemical_formula_weight         902.71
_chemical_name_systematic        '[Fe(abpt)2(tcnoet)2] phase 2 293K'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-02-21T14:24:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.151(9)
_cell_angle_beta                 92.809(8)
_cell_angle_gamma                94.158(9)
_cell_formula_units_Z            2
_cell_length_a                   8.9222(9)
_cell_length_b                   10.4545(14)
_cell_length_c                   22.253(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     2064.2(4)
_computing_cell_refinement       'CRYSALIS-RED 170 (Oxford-Diffraction,2002)'
_computing_data_collection       'CRYSALIS-CCD 170 (Oxford-Diffraction,2002)'
_computing_data_reduction        'CRYSALIS-RED 170 (Oxford-Diffraction,2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.441
_diffrn_measured_fraction_theta_max 0.441
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.1322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11555
_diffrn_reflns_theta_full        26.9
_diffrn_reflns_theta_max         26.9
_diffrn_reflns_theta_min         3.04
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.431
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         3936
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                2774
_reflns_number_total             3936
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800955r_si_001_7.cif
_cod_data_source_block           struct3B_293K
_cod_original_formula_sum        'C42 H30 Fe1 N20 O2'
_cod_database_code               4306032
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0 0 0 0.0317(5) Uani 1 2 d S . .
Fe1B Fe 0 0 0.5 0.0341(5) Uani 1 2 d S . .
O1B O 0.2575(6) 0.1339(5) 0.3133(2) 0.0477(15) Uani 1 1 d . . .
O1A O -0.1468(6) 0.1178(5) 0.2048(2) 0.0535(16) Uani 1 1 d . . .
N1A N -0.1160(7) 0.0854(5) -0.0635(2) 0.0313(16) Uani 1 1 d . . .
N6B N -0.5432(8) 0.1094(7) 0.4285(3) 0.0469(19) Uani 1 1 d D . .
N2B N -0.1857(7) 0.0890(6) 0.5037(3) 0.0308(16) Uani 1 1 d . . .
N4A N -0.2598(7) -0.1933(5) 0.0356(3) 0.0348(16) Uani 1 1 d . . .
N7B N -0.6029(7) 0.3094(6) 0.5119(3) 0.0435(18) Uani 1 1 d . . .
N5B N -0.4087(7) 0.1226(6) 0.4661(3) 0.0360(17) Uani 1 1 d . . .
N3A N -0.0502(6) 0.1256(6) 0.0613(3) 0.0340(17) Uani 1 1 d . . .
N3B N 0.0719(7) 0.1228(6) 0.4442(3) 0.0364(18) Uani 1 1 d . . .
N4B N -0.2361(7) 0.1877(6) 0.5387(3) 0.0403(18) Uani 1 1 d . . .
N1B N -0.1239(7) -0.0936(6) 0.4306(3) 0.0344(16) Uani 1 1 d . . .
N10A N -0.3019(10) 0.2221(7) 0.3443(3) 0.075(3) Uani 1 1 d . . .
N7A N -0.6465(7) -0.3309(6) 0.0083(3) 0.0440(18) Uani 1 1 d . . .
C8A C -0.5063(9) -0.3198(7) 0.0327(4) 0.037(2) Uani 1 1 d . . .
N2A N -0.1998(6) -0.0958(5) 0.0036(3) 0.0280(15) Uani 1 1 d . . .
N6A N -0.5582(8) -0.1379(6) -0.0727(3) 0.0467(19) Uani 1 1 d D . .
N5A N -0.4271(7) -0.1432(6) -0.0340(3) 0.0318(16) Uani 1 1 d . . .
C1A C -0.0671(8) 0.1823(7) -0.0958(3) 0.033(2) Uani 1 1 d . . .
H1A H 0.0309 0.2178 -0.0878 0.04 Uiso 1 1 calc R . .
C7A C -0.3989(9) -0.2203(7) 0.0119(4) 0.035(2) Uani 1 1 d . . .
C10A C -0.5589(11) -0.4879(8) 0.0974(4) 0.058(3) Uani 1 1 d . . .
H10A H -0.5289 -0.5407 0.1273 0.07 Uiso 1 1 calc R . .
C3A C -0.2989(10) 0.1834(8) -0.1520(4) 0.048(2) Uani 1 1 d . . .
H3A H -0.3601 0.2166 -0.1814 0.058 Uiso 1 1 calc R . .
C17A C -0.1190(8) 0.2862(7) 0.1446(3) 0.0329(19) Uani 1 1 d . . .
C7B C -0.3713(9) 0.2096(8) 0.5146(4) 0.036(2) Uani 1 1 d . . .
C6A C -0.3013(8) -0.0659(7) -0.0386(3) 0.0281(19) Uani 1 1 d . . .
C9B C -0.4083(9) 0.3925(7) 0.5851(4) 0.049(2) Uani 1 1 d . . .
H9B H -0.3135 0.386 0.6035 0.059 Uiso 1 1 calc R . .
C18A C -0.2418(9) 0.3117(8) 0.2429(4) 0.046(2) Uani 1 1 d . . .
C5A C -0.2602(9) 0.0370(7) -0.0767(3) 0.033(2) Uani 1 1 d . . .
C19B C 0.2014(8) 0.2530(7) 0.3131(3) 0.038(2) Uani 1 1 d . . .
C17B C 0.1231(8) 0.2856(7) 0.3645(3) 0.035(2) Uani 1 1 d . . .
C4A C -0.3533(9) 0.0850(8) -0.1200(4) 0.043(2) Uani 1 1 d . . .
H4A H -0.4519 0.0503 -0.1272 0.052 Uiso 1 1 calc R . .
C13A C -0.0795(8) 0.1967(7) 0.0998(4) 0.0301(19) Uani 1 1 d . . .
C3B C -0.3127(10) -0.2090(7) 0.3371(4) 0.045(2) Uani 1 1 d . . .
H3B H -0.3751 -0.2486 0.3057 0.054 Uiso 1 1 calc R . .
C11A C -0.7015(11) -0.5028(9) 0.0730(4) 0.063(3) Uani 1 1 d . . .
H11A H -0.7707 -0.565 0.0859 0.075 Uiso 1 1 calc R . .
C8B C -0.4637(9) 0.3072(7) 0.5377(3) 0.035(2) Uani 1 1 d . . .
C19A C -0.1752(8) 0.2430(7) 0.1989(3) 0.037(2) Uani 1 1 d . . .
C14A C -0.1040(9) 0.4180(9) 0.1310(4) 0.045(2) Uani 1 1 d . . .
N8B N 0.0152(9) 0.5012(8) 0.3860(4) 0.087(3) Uani 1 1 d . . .
C20A C -0.2642(10) 0.0257(8) 0.2223(4) 0.062(3) Uani 1 1 d . . .
H20A H -0.3627 0.0527 0.2105 0.074 Uiso 1 1 calc R . .
H20B H -0.2581 0.0185 0.2656 0.074 Uiso 1 1 calc R . .
C20B C 0.1554(11) 0.0275(8) 0.2887(4) 0.071(3) Uani 1 1 d . . .
H20C H 0.1397 0.0322 0.2455 0.086 Uiso 1 1 calc R . .
H20D H 0.0589 0.03 0.3068 0.086 Uiso 1 1 calc R . .
C13B C 0.0955(8) 0.1949(8) 0.4078(4) 0.034(2) Uani 1 1 d . . .
N10B N 0.3771(11) 0.2314(8) 0.1783(4) 0.089(3) Uani 1 1 d . . .
C15A C -0.2911(10) 0.4374(11) 0.2357(4) 0.058(3) Uani 1 1 d . . .
C12B C -0.6878(10) 0.4030(8) 0.5333(4) 0.057(3) Uani 1 1 d . . .
H12B H -0.7847 0.4059 0.5164 0.069 Uiso 1 1 calc R . .
C6B C -0.2894(9) 0.0514(7) 0.4621(4) 0.034(2) Uani 1 1 d . . .
N9A N -0.3382(11) 0.5360(8) 0.2318(4) 0.089(3) Uani 1 1 d . . .
C2B C -0.1713(9) -0.2504(7) 0.3496(4) 0.042(2) Uani 1 1 d . . .
H2B H -0.1381 -0.3181 0.3262 0.05 Uiso 1 1 calc R . .
N8A N -0.0905(8) 0.5213(7) 0.1174(4) 0.070(2) Uani 1 1 d . . .
C11B C -0.6392(11) 0.4939(8) 0.5787(5) 0.059(3) Uani 1 1 d . . .
H11B H -0.7005 0.5573 0.5913 0.071 Uiso 1 1 calc R . .
C2A C -0.1543(9) 0.2332(7) -0.1409(3) 0.041(2) Uani 1 1 d . . .
H2A H -0.1148 0.2997 -0.1628 0.05 Uiso 1 1 calc R . .
C4B C -0.3594(9) -0.1080(7) 0.3720(4) 0.044(2) Uani 1 1 d . . .
H4B H -0.4532 -0.0773 0.3642 0.053 Uiso 1 1 calc R . .
C12A C -0.7411(10) -0.4226(9) 0.0284(4) 0.056(3) Uani 1 1 d . . .
H12A H -0.8388 -0.4328 0.0114 0.067 Uiso 1 1 calc R . .
C18B C 0.2399(10) 0.3246(9) 0.2656(4) 0.055(2) Uani 1 1 d . . .
C9A C -0.4583(9) -0.3954(8) 0.0781(4) 0.051(2) Uani 1 1 d . . .
H9A H -0.3606 -0.3837 0.0951 0.061 Uiso 1 1 calc R . .
C21A C -0.2391(11) -0.1001(8) 0.1904(4) 0.079(3) Uani 1 1 d . . .
H21A H -0.3135 -0.1645 0.2013 0.119 Uiso 1 1 calc R . .
H21B H -0.1406 -0.1247 0.2019 0.119 Uiso 1 1 calc R . .
H21C H -0.2471 -0.0918 0.1477 0.119 Uiso 1 1 calc R . .
C5B C -0.2643(10) -0.0528(8) 0.4190(4) 0.039(2) Uani 1 1 d . . .
C21B C 0.2266(10) -0.0939(8) 0.3028(4) 0.066(3) Uani 1 1 d . . .
H21D H 0.161 -0.1667 0.2879 0.1 Uiso 1 1 calc R . .
H21E H 0.2434 -0.0966 0.3457 0.1 Uiso 1 1 calc R . .
H21F H 0.321 -0.0961 0.284 0.1 Uiso 1 1 calc R . .
C16A C -0.2723(10) 0.2585(8) 0.2992(5) 0.051(3) Uani 1 1 d . . .
C14B C 0.0634(9) 0.4043(9) 0.3756(4) 0.053(2) Uani 1 1 d . . .
C1B C -0.0797(9) -0.1931(7) 0.3960(4) 0.043(2) Uani 1 1 d . . .
H1B H 0.0145 -0.223 0.404 0.052 Uiso 1 1 calc R . .
N9B N 0.1868(14) 0.5606(9) 0.2568(4) 0.131(4) Uani 1 1 d . . .
C16B C 0.3142(12) 0.2708(9) 0.2181(4) 0.065(3) Uani 1 1 d . . .
C10B C -0.4990(11) 0.4877(8) 0.6041(4) 0.061(3) Uani 1 1 d . . .
H10B H -0.4631 0.5479 0.6347 0.074 Uiso 1 1 calc R . .
C15B C 0.2080(13) 0.4566(10) 0.2618(4) 0.083(3) Uani 1 1 d . . .
H5A H -0.527(6) -0.181(5) -0.1106(16) 0.04(2) Uiso 1 1 d D . .
H6A H -0.630(5) -0.196(4) -0.0539(19) 0.012(17) Uiso 1 1 d D . .
H6B H -0.631(7) 0.162(8) 0.434(4) 0.16(5) Uiso 1 1 d D . .
H5B H -0.492(9) 0.148(9) 0.394(3) 0.14(5) Uiso 1 1 d 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 0 '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 0.006 '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
N3A Fe1A N3A 180.0(4) . 2 ?
N3A Fe1A N2A 88.8(2) . 2 ?
N3A Fe1A N2A 91.2(2) 2 2 ?
N3A Fe1A N2A 91.2(2) . . ?
N3A Fe1A N2A 88.8(2) 2 . ?
N2A Fe1A N2A 180.0(3) 2 . ?
N3A Fe1A N1A 91.3(2) . . ?
N3A Fe1A N1A 88.7(2) 2 . ?
N2A Fe1A N1A 99.8(3) 2 . ?
N2A Fe1A N1A 80.2(3) . . ?
N3A Fe1A N1A 88.7(2) . 2 ?
N3A Fe1A N1A 91.3(2) 2 2 ?
N2A Fe1A N1A 80.2(3) 2 2 ?
N2A Fe1A N1A 99.8(3) . 2 ?
N1A Fe1A N1A 180.0(4) . 2 ?
N3B Fe1B N3B 180.0000(10) . 2_556 ?
N3B Fe1B N2B 91.4(2) . 2_556 ?
N3B Fe1B N2B 88.6(2) 2_556 2_556 ?
N3B Fe1B N2B 88.6(2) . . ?
N3B Fe1B N2B 91.4(2) 2_556 . ?
N2B Fe1B N2B 180.000(2) 2_556 . ?
N3B Fe1B N1B 88.2(2) . . ?
N3B Fe1B N1B 91.8(2) 2_556 . ?
N2B Fe1B N1B 100.4(3) 2_556 . ?
N2B Fe1B N1B 79.6(3) . . ?
N3B Fe1B N1B 91.8(2) . 2_556 ?
N3B Fe1B N1B 88.2(2) 2_556 2_556 ?
N2B Fe1B N1B 79.6(3) 2_556 2_556 ?
N2B Fe1B N1B 100.4(3) . 2_556 ?
N1B Fe1B N1B 180.0(2) . 2_556 ?
C19B O1B C20B 115.6(6) . . ?
C19A O1A C20A 120.4(6) . . ?
C1A N1A C5A 115.9(6) . . ?
C1A N1A Fe1A 127.6(5) . . ?
C5A N1A Fe1A 116.5(5) . . ?
N5B N6B H6B 125(6) . . ?
N5B N6B H5B 93(6) . . ?
H6B N6B H5B 104(4) . . ?
C6B N2B N4B 108.6(6) . . ?
C6B N2B Fe1B 115.2(5) . . ?
N4B N2B Fe1B 136.1(5) . . ?
C7A N4A N2A 105.4(6) . . ?
C8B N7B C12B 116.5(7) . . ?
C6B N5B C7B 104.9(6) . . ?
C6B N5B N6B 126.9(7) . . ?
C7B N5B N6B 128.3(7) . . ?
C13A N3A Fe1A 177.0(6) . . ?
C13B N3B Fe1B 171.0(6) . . ?
C7B N4B N2B 106.3(6) . . ?
C1B N1B C5B 118.6(7) . . ?
C1B N1B Fe1B 125.1(6) . . ?
C5B N1B Fe1B 116.3(6) . . ?
C8A N7A C12A 116.9(7) . . ?
N7A C8A C9A 122.9(7) . . ?
N7A C8A C7A 118.6(8) . . ?
C9A C8A C7A 118.5(8) . . ?
C6A N2A N4A 109.6(6) . . ?
C6A N2A Fe1A 113.7(5) . . ?
N4A N2A Fe1A 136.4(5) . . ?
N5A N6A H5A 102(4) . . ?
N5A N6A H6A 101(3) . . ?
H5A N6A H6A 109(4) . . ?
C6A N5A C7A 106.7(6) . . ?
C6A N5A N6A 122.8(7) . . ?
C7A N5A N6A 130.5(7) . . ?
N1A C1A C2A 123.8(7) . . ?
N1A C1A H1A 118.1 . . ?
C2A C1A H1A 118.1 . . ?
N4A C7A N5A 110.4(7) . . ?
N4A C7A C8A 124.4(8) . . ?
N5A C7A C8A 125.2(8) . . ?
C11A C10A C9A 120.4(9) . . ?
C11A C10A H10A 119.8 . . ?
C9A C10A H10A 119.8 . . ?
C4A C3A C2A 119.7(8) . . ?
C4A C3A H3A 120.2 . . ?
C2A C3A H3A 120.2 . . ?
C13A C17A C19A 119.8(7) . . ?
C13A C17A C14A 116.6(7) . . ?
C19A C17A C14A 123.5(7) . . ?
N4B C7B N5B 109.3(7) . . ?
N4B C7B C8B 124.3(8) . . ?
N5B C7B C8B 126.3(7) . . ?
N2A C6A N5A 107.8(7) . . ?
N2A C6A C5A 118.2(7) . . ?
N5A C6A C5A 134.0(7) . . ?
C10B C9B C8B 117.9(8) . . ?
C10B C9B H9B 121.1 . . ?
C8B C9B H9B 121.1 . . ?
C19A C18A C16A 121.2(8) . . ?
C19A C18A C15A 123.4(8) . . ?
C16A C18A C15A 115.4(8) . . ?
N1A C5A C4A 123.1(7) . . ?
N1A C5A C6A 111.1(7) . . ?
C4A C5A C6A 125.8(7) . . ?
C18B C19B O1B 115.3(7) . . ?
C18B C19B C17B 130.2(8) . . ?
O1B C19B C17B 114.2(7) . . ?
C14B C17B C13B 115.5(7) . . ?
C14B C17B C19B 124.2(8) . . ?
C13B C17B C19B 120.3(7) . . ?
C3A C4A C5A 119.1(8) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
N3A C13A C17A 177.3(8) . . ?
C4B C3B C2B 118.7(8) . . ?
C4B C3B H3B 120.7 . . ?
C2B C3B H3B 120.7 . . ?
C10A C11A C12A 117.8(9) . . ?
C10A C11A H11A 121.1 . . ?
C12A C11A H11A 121.1 . . ?
N7B C8B C9B 122.9(7) . . ?
N7B C8B C7B 117.1(7) . . ?
C9B C8B C7B 120.0(8) . . ?
O1A C19A C18A 121.5(8) . . ?
O1A C19A C17A 110.1(7) . . ?
C18A C19A C17A 128.4(8) . . ?
N8A C14A C17A 176.7(10) . . ?
O1A C20A C21A 106.6(7) . . ?
O1A C20A H20A 110.4 . . ?
C21A C20A H20A 110.4 . . ?
O1A C20A H20B 110.4 . . ?
C21A C20A H20B 110.4 . . ?
H20A C20A H20B 108.6 . . ?
O1B C20B C21B 107.1(7) . . ?
O1B C20B H20C 110.3 . . ?
C21B C20B H20C 110.3 . . ?
O1B C20B H20D 110.3 . . ?
C21B C20B H20D 110.3 . . ?
H20C C20B H20D 108.5 . . ?
N3B C13B C17B 178.4(9) . . ?
N9A C15A C18A 175.8(11) . . ?
N7B C12B C11B 124.2(8) . . ?
N7B C12B H12B 117.9 . . ?
C11B C12B H12B 117.9 . . ?
N2B C6B N5B 110.9(7) . . ?
N2B C6B C5B 119.7(8) . . ?
N5B C6B C5B 129.4(8) . . ?
C1B C2B C3B 120.9(8) . . ?
C1B C2B H2B 119.6 . . ?
C3B C2B H2B 119.6 . . ?
C10B C11B C12B 117.6(8) . . ?
C10B C11B H11B 121.2 . . ?
C12B C11B H11B 121.2 . . ?
C3A C2A C1A 118.4(8) . . ?
C3A C2A H2A 120.8 . . ?
C1A C2A H2A 120.8 . . ?
C3B C4B C5B 119.0(8) . . ?
C3B C4B H4B 120.5 . . ?
C5B C4B H4B 120.5 . . ?
N7A C12A C11A 123.7(8) . . ?
N7A C12A H12A 118.1 . . ?
C11A C12A H12A 118.1 . . ?
C19B C18B C16B 120.4(9) . . ?
C19B C18B C15B 123.1(9) . . ?
C16B C18B C15B 116.5(9) . . ?
C10A C9A C8A 118.2(8) . . ?
C10A C9A H9A 120.9 . . ?
C8A C9A H9A 120.9 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
N1B C5B C4B 121.8(8) . . ?
N1B C5B C6B 109.2(8) . . ?
C4B C5B C6B 128.9(8) . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N10A C16A C18A 175.9(10) . . ?
N8B C14B C17B 178.5(11) . . ?
N1B C1B C2B 121.1(7) . . ?
N1B C1B H1B 119.5 . . ?
C2B C1B H1B 119.5 . . ?
N10B C16B C18B 177.2(11) . . ?
C11B C10B C9B 120.9(8) . . ?
C11B C10B H10B 119.6 . . ?
C9B C10B H10B 119.6 . . ?
N9B C15B C18B 177.0(12) . . ?
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
Fe1A N3A 1.933(6) . ?
Fe1A N3A 1.933(6) 2 ?
Fe1A N2A 1.988(6) 2 ?
Fe1A N2A 1.988(6) . ?
Fe1A N1A 1.998(6) . ?
Fe1A N1A 1.998(6) 2 ?
Fe1B N3B 1.933(6) . ?
Fe1B N3B 1.933(6) 2_556 ?
Fe1B N2B 1.961(6) 2_556 ?
Fe1B N2B 1.961(6) . ?
Fe1B N1B 2.019(5) . ?
Fe1B N1B 2.019(5) 2_556 ?
O1B C19B 1.375(8) . ?
O1B C20B 1.450(9) . ?
O1A C19A 1.363(8) . ?
O1A C20A 1.452(9) . ?
N1A C1A 1.335(8) . ?
N1A C5A 1.360(8) . ?
N6B N5B 1.424(8) . ?
N6B H6B 1.00(2) . ?
N6B H5B 1.00(2) . ?
N2B C6B 1.300(8) . ?
N2B N4B 1.374(7) . ?
N4A C7A 1.329(8) . ?
N4A N2A 1.368(7) . ?
N7B C8B 1.345(8) . ?
N7B C12B 1.361(9) . ?
N5B C6B 1.346(8) . ?
N5B C7B 1.384(9) . ?
N3A C13A 1.155(8) . ?
N3B C13B 1.153(9) . ?
N4B C7B 1.336(8) . ?
N1B C1B 1.353(8) . ?
N1B C5B 1.369(9) . ?
N10A C16A 1.130(10) . ?
N7A C8A 1.334(9) . ?
N7A C12A 1.341(9) . ?
C8A C9A 1.387(10) . ?
C8A C7A 1.473(10) . ?
N2A C6A 1.337(8) . ?
N6A N5A 1.424(8) . ?
N6A H5A 0.99(2) . ?
N6A H6A 0.97(2) . ?
N5A C6A 1.346(8) . ?
N5A C7A 1.360(9) . ?
C1A C2A 1.392(9) . ?
C1A H1A 0.93 . ?
C10A C11A 1.353(10) . ?
C10A C9A 1.371(10) . ?
C10A H10A 0.93 . ?
C3A C4A 1.358(10) . ?
C3A C2A 1.362(10) . ?
C3A H3A 0.93 . ?
C17A C13A 1.404(10) . ?
C17A C19A 1.415(9) . ?
C17A C14A 1.426(10) . ?
C7B C8B 1.445(10) . ?
C6A C5A 1.444(9) . ?
C9B C10B 1.388(10) . ?
C9B C8B 1.392(9) . ?
C9B H9B 0.93 . ?
C18A C19A 1.369(10) . ?
C18A C16A 1.427(11) . ?
C18A C15A 1.431(12) . ?
C5A C4A 1.381(9) . ?
C19B C18B 1.372(10) . ?
C19B C17B 1.408(10) . ?
C17B C14B 1.400(10) . ?
C17B C13B 1.407(10) . ?
C4A H4A 0.93 . ?
C3B C4B 1.378(9) . ?
C3B C2B 1.384(9) . ?
C3B H3B 0.93 . ?
C11A C12A 1.384(11) . ?
C11A H11A 0.93 . ?
C14A N8A 1.137(10) . ?
N8B C14B 1.145(10) . ?
C20A C21A 1.496(10) . ?
C20A H20A 0.97 . ?
C20A H20B 0.97 . ?
C20B C21B 1.502(9) . ?
C20B H20C 0.97 . ?
C20B H20D 0.97 . ?
N10B C16B 1.144(11) . ?
C15A N9A 1.147(11) . ?
C12B C11B 1.379(10) . ?
C12B H12B 0.93 . ?
C6B C5B 1.448(10) . ?
C2B C1B 1.369(9) . ?
C2B H2B 0.93 . ?
C11B C10B 1.355(11) . ?
C11B H11B 0.93 . ?
C2A H2A 0.93 . ?
C4B C5B 1.387(10) . ?
C4B H4B 0.93 . ?
C12A H12A 0.93 . ?
C18B C16B 1.389(12) . ?
C18B C15B 1.435(12) . ?
C9A H9A 0.93 . ?
C21A H21A 0.96 . ?
C21A H21B 0.96 . ?
C21A H21C 0.96 . ?
C21B H21D 0.96 . ?
C21B H21E 0.96 . ?
C21B H21F 0.96 . ?
C1B H1B 0.93 . ?
N9B C15B 1.128(11) . ?
C10B H10B 0.93 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139128346
