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#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/35/7103506.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_7103506
loop_
_publ_author_name
'Bonnet, Sylvestre'
'Siegler, Maxime A'
'Costa, José Sánchez'
'Molnár, Gábor'
'Bousseksou, Azzedine'
'Spek, Anthony L'
'Gamez, Patrick'
'Reedijk, Jan'
_publ_section_title
;
 A two-step spin crossover mononuclear iron(II) complex with a
 [HS-LS-LS] intermediate phase.
;
_journal_issue                   43
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5619
_journal_page_last               5621
_journal_paper_doi               10.1039/b811746b
_journal_year                    2008
_chemical_formula_moiety         'C22 H16 Fe N8 S2'
_chemical_formula_sum            'C22 H16 Fe N8 S2'
_chemical_formula_weight         512.40
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.971(4)
_cell_angle_beta                 116.104(3)
_cell_angle_gamma                90.375(5)
_cell_formula_units_Z            4
_cell_length_a                   15.7337(7)
_cell_length_b                   10.5731(6)
_cell_length_c                   14.1664(6)
_cell_measurement_reflns_used    10251
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.36
_cell_volume                     2109.37(18)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      110(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4842
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Sheldrick, 2003)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4842
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.205
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0177P)²+5.4558P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                4361
_reflns_number_total             4842
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b811746b.txt
_cod_data_source_block           phaseIII
_cod_original_sg_symbol_Hall     '-C 1'
_cod_database_code               7103506
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, y+1/2, z'
'-x, -y, -z'
'-x+1/2, -y+1/2, -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
Fe1 Fe 0.50295(3) 0.49472(4) 0.25570(3) 0.01151(9) Uani 1 1 d . . .
S1 S 0.20569(4) 0.44646(7) -0.04471(5) 0.01987(15) Uani 1 1 d . . .
S2 S 0.80259(4) 0.57179(7) 0.55121(5) 0.01746(14) Uani 1 1 d . . .
C1 C 0.49708(18) 0.7295(2) 0.3709(2) 0.0153(5) Uani 1 1 d . . .
H1 H 0.5494 0.7514 0.3578 0.018 Uiso 1 1 calc R . .
C2 C 0.46729(19) 0.8188(3) 0.4222(2) 0.0178(5) Uani 1 1 d . . .
H2 H 0.4978 0.9007 0.4436 0.021 Uiso 1 1 calc R . .
C3 C 0.39132(19) 0.7880(3) 0.4428(2) 0.0185(5) Uani 1 1 d . . .
H3 H 0.3665 0.8499 0.4748 0.022 Uiso 1 1 calc R . .
C4 C 0.35301(19) 0.6667(3) 0.4161(2) 0.0182(5) Uani 1 1 d . . .
H4 H 0.3024 0.6423 0.4313 0.022 Uiso 1 1 calc R . .
C5 C 0.38941(17) 0.5786(2) 0.36586(19) 0.0142(5) Uani 1 1 d . . .
C6 C 0.39066(18) 0.3447(2) 0.32958(19) 0.0145(5) Uani 1 1 d . . .
C7 C 0.35187(19) 0.2302(3) 0.3409(2) 0.0178(5) Uani 1 1 d . . .
H7 H 0.3026 0.2307 0.3624 0.021 Uiso 1 1 calc R . .
C8 C 0.3857(2) 0.1179(3) 0.3208(2) 0.0196(6) Uani 1 1 d . . .
H8 H 0.3610 0.0398 0.3298 0.024 Uiso 1 1 calc R . .
C9 C 0.45604(19) 0.1186(3) 0.2869(2) 0.0175(5) Uani 1 1 d . . .
H9 H 0.4800 0.0414 0.2720 0.021 Uiso 1 1 calc R . .
C10 C 0.49051(18) 0.2344(2) 0.27551(19) 0.0145(5) Uani 1 1 d . . .
C11 C 0.30718(17) 0.4638(2) 0.06275(19) 0.0136(5) Uani 1 1 d . . .
C12 C 0.55697(19) 0.2482(2) 0.22951(19) 0.0158(5) Uani 1 1 d . . .
C13 C 0.60791(19) 0.1504(3) 0.2132(2) 0.0195(5) Uani 1 1 d . . .
H13 H 0.6000 0.0670 0.2298 0.023 Uiso 1 1 calc R . .
C14 C 0.6709(2) 0.1763(3) 0.1719(2) 0.0217(6) Uani 1 1 d . . .
H14 H 0.7053 0.1100 0.1581 0.026 Uiso 1 1 calc R . .
C15 C 0.68308(19) 0.2982(3) 0.1511(2) 0.0203(6) Uani 1 1 d . . .
H15 H 0.7267 0.3174 0.1240 0.024 Uiso 1 1 calc R . .
C16 C 0.63012(18) 0.3940(3) 0.17058(19) 0.0154(5) Uani 1 1 d . . .
C17 C 0.59603(18) 0.6233(3) 0.1455(2) 0.0157(5) Uani 1 1 d . . .
C18 C 0.6165(2) 0.7232(3) 0.0976(2) 0.0206(6) Uani 1 1 d . . .
H18 H 0.6683 0.7195 0.0802 0.025 Uiso 1 1 calc R . .
C19 C 0.5608(2) 0.8262(3) 0.0764(2) 0.0216(6) Uani 1 1 d . . .
H19 H 0.5739 0.8956 0.0451 0.026 Uiso 1 1 calc R . .
C20 C 0.4848(2) 0.8279(3) 0.1013(2) 0.0193(5) Uani 1 1 d . . .
H20 H 0.4430 0.8962 0.0843 0.023 Uiso 1 1 calc R . .
C21 C 0.47164(18) 0.7286(3) 0.1511(2) 0.0161(5) Uani 1 1 d . . .
H21 H 0.4191 0.7298 0.1672 0.019 Uiso 1 1 calc R . .
C22 C 0.69994(18) 0.5446(2) 0.4466(2) 0.0138(5) Uani 1 1 d . . .
N1 N 0.45653(15) 0.6106(2) 0.33708(16) 0.0133(4) Uani 1 1 d . . .
N2 N 0.35258(16) 0.4558(2) 0.34611(18) 0.0170(4) Uani 1 1 d D . .
H2A H 0.3058(17) 0.442(3) 0.361(2) 0.020 Uiso 1 1 d D . .
N3 N 0.46122(15) 0.3469(2) 0.30065(16) 0.0133(4) Uani 1 1 d . . .
N4 N 0.37965(15) 0.4748(2) 0.13590(16) 0.0137(4) Uani 1 1 d . . .
N5 N 0.56554(15) 0.3685(2) 0.20487(16) 0.0139(4) Uani 1 1 d . . .
N6 N 0.64837(16) 0.5169(2) 0.15607(18) 0.0176(5) Uani 1 1 d D . .
H6A H 0.6919(18) 0.521(3) 0.134(2) 0.021 Uiso 1 1 d D . .
N7 N 0.52838(15) 0.6288(2) 0.17875(16) 0.0146(4) Uani 1 1 d . . .
N8 N 0.62673(15) 0.5231(2) 0.37521(17) 0.0151(4) 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'
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'
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
N4 Fe1 N8 177.34(10) . . ?
N4 Fe1 N3 84.18(9) . . ?
N8 Fe1 N3 98.16(9) . . ?
N4 Fe1 N5 97.18(9) . . ?
N8 Fe1 N5 84.41(9) . . ?
N3 Fe1 N5 82.67(9) . . ?
N4 Fe1 N1 92.75(9) . . ?
N8 Fe1 N1 85.94(9) . . ?
N3 Fe1 N1 91.41(9) . . ?
N5 Fe1 N1 167.84(9) . . ?
N4 Fe1 N7 85.34(9) . . ?
N8 Fe1 N7 92.48(9) . . ?
N3 Fe1 N7 167.66(9) . . ?
N5 Fe1 N7 92.22(9) . . ?
N1 Fe1 N7 95.58(9) . . ?
C2 C1 N1 124.0(2) . . ?
C2 C1 H1 118.0 . . ?
N1 C1 H1 118.0 . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 N2 120.3(2) . . ?
N1 C5 C4 122.5(2) . . ?
N2 C5 C4 117.2(2) . . ?
N3 C6 N2 120.3(2) . . ?
N3 C6 C7 121.6(2) . . ?
N2 C6 C7 118.1(2) . . ?
C8 C7 C6 119.4(2) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 119.6(2) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 118.4(2) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
N3 C10 C9 122.6(2) . . ?
N3 C10 C12 113.5(2) . . ?
C9 C10 C12 123.8(2) . . ?
N4 C11 S1 177.7(2) . . ?
N5 C12 C13 122.1(2) . . ?
N5 C12 C10 113.7(2) . . ?
C13 C12 C10 124.2(2) . . ?
C12 C13 C14 118.8(3) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N5 C16 N6 120.4(2) . . ?
N5 C16 C15 121.6(3) . . ?
N6 C16 C15 117.9(2) . . ?
N7 C17 N6 120.8(2) . . ?
N7 C17 C18 122.5(2) . . ?
N6 C17 C18 116.7(2) . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 119.1(3) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
N7 C21 C20 124.4(2) . . ?
N7 C21 H21 117.8 . . ?
C20 C21 H21 117.8 . . ?
N8 C22 S2 177.5(2) . . ?
C5 N1 C1 116.4(2) . . ?
C5 N1 Fe1 124.32(17) . . ?
C1 N1 Fe1 119.21(18) . . ?
C6 N2 C5 129.9(2) . . ?
C6 N2 H2A 112(2) . . ?
C5 N2 H2A 117(2) . . ?
C6 N3 C10 118.2(2) . . ?
C6 N3 Fe1 124.85(18) . . ?
C10 N3 Fe1 114.89(17) . . ?
C11 N4 Fe1 178.2(2) . . ?
C16 N5 C12 118.7(2) . . ?
C16 N5 Fe1 125.21(18) . . ?
C12 N5 Fe1 114.42(17) . . ?
C17 N6 C16 130.7(2) . . ?
C17 N6 H6A 116(2) . . ?
C16 N6 H6A 112(2) . . ?
C17 N7 C21 116.3(2) . . ?
C17 N7 Fe1 123.81(19) . . ?
C21 N7 Fe1 119.71(17) . . ?
C22 N8 Fe1 177.6(2) . . ?
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 1.933(2) . ?
Fe1 N8 1.942(2) . ?
Fe1 N3 1.942(2) . ?
Fe1 N5 1.943(2) . ?
Fe1 N1 1.980(2) . ?
Fe1 N7 1.987(2) . ?
S1 C11 1.649(3) . ?
S2 C22 1.648(3) . ?
C1 C2 1.361(4) . ?
C1 N1 1.361(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.337(3) . ?
C5 N2 1.378(3) . ?
C6 N3 1.343(3) . ?
C6 N2 1.374(3) . ?
C6 C7 1.402(4) . ?
C7 C8 1.368(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(4) . ?
C9 H9 0.9500 . ?
C10 N3 1.359(3) . ?
C10 C12 1.466(4) . ?
C11 N4 1.153(3) . ?
C12 N5 1.364(3) . ?
C12 C13 1.380(4) . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.404(4) . ?
C15 H15 0.9500 . ?
C16 N5 1.338(3) . ?
C16 N6 1.378(4) . ?
C17 N7 1.341(3) . ?
C17 N6 1.375(3) . ?
C17 C18 1.403(4) . ?
C18 C19 1.368(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(4) . ?
C20 H20 0.9500 . ?
C21 N7 1.351(3) . ?
C21 H21 0.9500 . ?
C22 N8 1.158(3) . ?
N2 H2A 0.861(18) . ?
N6 H6A 0.872(18) . ?
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
N2 H2A S2 0.861(18) 2.526(19) 3.367(2) 165(3) 3_666
N6 H6A S1 0.872(18) 2.481(19) 3.342(2) 170(3) 3_665
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
N1 C1 C2 C3 0.6(4) . . . . ?
C1 C2 C3 C4 3.7(4) . . . . ?
C2 C3 C4 C5 -2.0(4) . . . . ?
C3 C4 C5 N1 -4.2(4) . . . . ?
C3 C4 C5 N2 176.2(2) . . . . ?
N3 C6 C7 C8 -0.9(4) . . . . ?
N2 C6 C7 C8 177.3(2) . . . . ?
C6 C7 C8 C9 -1.6(4) . . . . ?
C7 C8 C9 C10 0.5(4) . . . . ?
C8 C9 C10 N3 3.1(4) . . . . ?
C8 C9 C10 C12 -173.0(2) . . . . ?
N3 C10 C12 N5 -9.9(3) . . . . ?
C9 C10 C12 N5 166.5(2) . . . . ?
N3 C10 C12 C13 169.3(2) . . . . ?
C9 C10 C12 C13 -14.3(4) . . . . ?
N5 C12 C13 C14 1.0(4) . . . . ?
C10 C12 C13 C14 -178.1(2) . . . . ?
C12 C13 C14 C15 1.8(4) . . . . ?
C13 C14 C15 C16 -1.0(4) . . . . ?
C14 C15 C16 N5 -2.7(4) . . . . ?
C14 C15 C16 N6 175.6(2) . . . . ?
N7 C17 C18 C19 -5.3(4) . . . . ?
N6 C17 C18 C19 174.1(3) . . . . ?
C17 C18 C19 C20 -1.0(4) . . . . ?
C18 C19 C20 C21 3.2(4) . . . . ?
C19 C20 C21 N7 0.7(4) . . . . ?
N2 C5 N1 C1 -172.2(2) . . . . ?
C4 C5 N1 C1 8.2(4) . . . . ?
N2 C5 N1 Fe1 4.9(3) . . . . ?
C4 C5 N1 Fe1 -174.67(19) . . . . ?
C2 C1 N1 C5 -6.5(4) . . . . ?
C2 C1 N1 Fe1 176.3(2) . . . . ?
N4 Fe1 N1 C5 61.5(2) . . . . ?
N8 Fe1 N1 C5 -120.8(2) . . . . ?
N3 Fe1 N1 C5 -22.7(2) . . . . ?
N5 Fe1 N1 C5 -83.3(5) . . . . ?
N7 Fe1 N1 C5 147.1(2) . . . . ?
N4 Fe1 N1 C1 -121.46(19) . . . . ?
N8 Fe1 N1 C1 56.22(19) . . . . ?
N3 Fe1 N1 C1 154.31(19) . . . . ?
N5 Fe1 N1 C1 93.8(5) . . . . ?
N7 Fe1 N1 C1 -35.88(19) . . . . ?
N3 C6 N2 C5 -19.6(4) . . . . ?
C7 C6 N2 C5 162.1(3) . . . . ?
N1 C5 N2 C6 22.7(4) . . . . ?
C4 C5 N2 C6 -157.7(3) . . . . ?
N2 C6 N3 C10 -173.9(2) . . . . ?
C7 C6 N3 C10 4.3(4) . . . . ?
N2 C6 N3 Fe1 -11.0(3) . . . . ?
C7 C6 N3 Fe1 167.15(19) . . . . ?
C9 C10 N3 C6 -5.5(4) . . . . ?
C12 C10 N3 C6 171.0(2) . . . . ?
C9 C10 N3 Fe1 -170.0(2) . . . . ?
C12 C10 N3 Fe1 6.5(3) . . . . ?
N4 Fe1 N3 C6 -66.8(2) . . . . ?
N8 Fe1 N3 C6 111.9(2) . . . . ?
N5 Fe1 N3 C6 -164.8(2) . . . . ?
N1 Fe1 N3 C6 25.8(2) . . . . ?
N7 Fe1 N3 C6 -98.7(5) . . . . ?
N4 Fe1 N3 C10 96.55(18) . . . . ?
N8 Fe1 N3 C10 -84.72(18) . . . . ?
N5 Fe1 N3 C10 -1.49(17) . . . . ?
N1 Fe1 N3 C10 -170.83(18) . . . . ?
N7 Fe1 N3 C10 64.6(5) . . . . ?
N6 C16 N5 C12 -172.8(2) . . . . ?
C15 C16 N5 C12 5.4(4) . . . . ?
N6 C16 N5 Fe1 -8.6(3) . . . . ?
C15 C16 N5 Fe1 169.62(19) . . . . ?
C13 C12 N5 C16 -4.7(4) . . . . ?
C10 C12 N5 C16 174.5(2) . . . . ?
C13 C12 N5 Fe1 -170.5(2) . . . . ?
C10 C12 N5 Fe1 8.7(3) . . . . ?
N4 Fe1 N5 C16 107.9(2) . . . . ?
N8 Fe1 N5 C16 -70.0(2) . . . . ?
N3 Fe1 N5 C16 -169.0(2) . . . . ?
N1 Fe1 N5 C16 -107.6(5) . . . . ?
N7 Fe1 N5 C16 22.3(2) . . . . ?
N4 Fe1 N5 C12 -87.35(18) . . . . ?
N8 Fe1 N5 C12 94.81(18) . . . . ?
N3 Fe1 N5 C12 -4.20(18) . . . . ?
N1 Fe1 N5 C12 57.2(5) . . . . ?
N7 Fe1 N5 C12 -172.92(18) . . . . ?
N7 C17 N6 C16 20.0(4) . . . . ?
C18 C17 N6 C16 -159.4(3) . . . . ?
N5 C16 N6 C17 -18.3(4) . . . . ?
C15 C16 N6 C17 163.4(3) . . . . ?
N6 C17 N7 C21 -170.5(2) . . . . ?
C18 C17 N7 C21 8.8(4) . . . . ?
N6 C17 N7 Fe1 5.1(3) . . . . ?
C18 C17 N7 Fe1 -175.61(19) . . . . ?
C20 C21 N7 C17 -6.6(4) . . . . ?
C20 C21 N7 Fe1 177.7(2) . . . . ?
N4 Fe1 N7 C17 -117.5(2) . . . . ?
N8 Fe1 N7 C17 64.0(2) . . . . ?
N3 Fe1 N7 C17 -85.6(5) . . . . ?
N5 Fe1 N7 C17 -20.5(2) . . . . ?
N1 Fe1 N7 C17 150.2(2) . . . . ?
N4 Fe1 N7 C21 57.98(19) . . . . ?
N8 Fe1 N7 C21 -120.5(2) . . . . ?
N3 Fe1 N7 C21 89.9(5) . . . . ?
N5 Fe1 N7 C21 155.00(19) . . . . ?
N1 Fe1 N7 C21 -34.3(2) . . . . ?
loop_
_cod_related_entry_id
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_cod_related_entry_code
1 PubChem 139180661
