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#$Date: 2022-06-08 02:11:44 +0300 (Wed, 08 Jun 2022) $
#$Revision: 275897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710440.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_7710440
loop_
_publ_author_name
'Xu, Luonan'
'Xie, Zixi'
'Zenere, Katrina A.'
'Clegg, Jack K.'
'Kenny, Elise'
'Rijs, Nicole J.'
'Jameson, Guy N. L.'
'Kepert, Cameron J.'
'Powell, Benjamin J.'
'Neville, Suzanne M.'
_publ_section_title
;
 Co-existence of five- and six-coordinate iron(ii) species captured in a
 geometrically strained spin-crossover Hofmann framework
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01371A
_journal_year                    2022
_chemical_formula_moiety         'C42 H26 Fe3 N18 O2 Pt3, 2(C2 H6 O)'
_chemical_formula_sum            'C46 H38 Fe3 N18 O4 Pt3'
_chemical_formula_weight         1659.76
_chemical_name_systematic        1_100
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-05-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2022-05-31 deposited with the CCDC.	2022-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                96.397(2)
_cell_angle_beta                 103.288(2)
_cell_angle_gamma                103.500(2)
_cell_formula_units_Z            1
_cell_length_a                   7.3130(4)
_cell_length_b                   13.2786(8)
_cell_length_c                   14.4060(8)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.36
_cell_volume                     1303.55(13)
_computing_cell_refinement       'APEX 3'
_computing_data_collection       'APEX 3'
_computing_data_reduction        'APEX 3'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38803
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.359
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.892
_exptl_absorpt_correction_T_max  0.263
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS - Bruker- v2018.1.0'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_preparation       'vial-in-vial slow diffusion'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.263
_exptl_transmission_factor_min   0.160
_refine_diff_density_max         3.049
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0256P)²+4.6076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4711
_reflns_number_total             5312
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01371a2.cif
_cod_data_source_block           1_100
_cod_database_code               7710440
_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.
;
_shelx_estimated_absorpt_t_max   0.349
_shelx_estimated_absorpt_t_min   0.137
_exptl_absorpt_special_details
;
 Rint before absortion correction = 0.1745
 Rint after absortion correction = 0.0850
;
_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, All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O1(H1A,H1B)
2.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
2.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C11(H11), C19(H19), C10(H10), C18(H18), C20(H20), C15(H15),
 C21(H21), C14(H14), C13(H13)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_original_sample_id 1_100
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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
Pt1 Pt 1.43705(3) 0.26706(2) 0.08315(2) 0.00923(7) Uani 1 1 d . . . . .
Pt2 Pt 0.500000 0.000000 0.500000 0.01367(8) Uani 1 2 d S . P . .
Fe1 Fe 1.000000 0.500000 0.000000 0.0093(2) Uani 1 2 d S . P . .
Fe2 Fe 0.93672(11) 0.08389(6) 0.26218(6) 0.01369(16) Uani 1 1 d . . . . .
O1 O 0.8611(7) -0.0634(3) 0.1887(3) 0.0262(10) Uani 1 1 d . . . . .
H1A H 0.857366 -0.107480 0.229224 0.039 Uiso 1 1 d R U . . .
H1B H 0.953103 -0.072510 0.162254 0.039 Uiso 1 1 d R U . . .
N2 N 1.1435(6) 0.3945(3) 0.0035(3) 0.0113(9) Uani 1 1 d . . . . .
N1 N 0.7671(6) 0.3991(4) 0.0066(3) 0.0120(9) Uani 1 1 d . . . . .
N3 N 1.1311(7) 0.1539(4) 0.1847(3) 0.0171(10) Uani 1 1 d . . . . .
N7 N 1.0843(6) 0.5264(3) 0.1454(3) 0.0106(9) Uani 1 1 d . . . . .
C3 C 1.2429(8) 0.1939(4) 0.1468(4) 0.0141(11) Uani 1 1 d . . . . .
N4 N 0.7449(7) 0.1630(4) 0.1941(4) 0.0208(11) Uani 1 1 d . . . . .
N9 N 1.2087(8) 0.2272(4) 0.7184(4) 0.0233(11) Uani 1 1 d . . . . .
C4 C 0.6310(8) 0.1986(4) 0.1501(4) 0.0149(11) Uani 1 1 d . . . . .
O2 O 1.0626(7) -0.0800(4) 0.0559(4) 0.0406(12) Uani 1 1 d . . . . .
H2 H 0.996108 -0.103808 -0.001524 0.061 Uiso 1 1 calc R U . . .
C2 C 1.2484(7) 0.3433(4) 0.0263(4) 0.0124(10) Uani 1 1 d . . . . .
N8 N 1.2476(6) 0.4973(4) 0.4984(3) 0.0136(9) Uani 1 1 d . . . . .
N6 N 1.1786(7) 0.0837(4) 0.3733(4) 0.0233(11) Uani 1 1 d . . . . .
C1 C 0.6398(8) 0.3472(4) 0.0277(4) 0.0129(11) Uani 1 1 d . . . . .
C7 C 1.1555(8) 0.6254(4) 0.1960(4) 0.0161(11) Uani 1 1 d . . . . .
H7 H 1.162879 0.682668 0.161658 0.019 Uiso 1 1 calc R U . . .
N5 N 0.7626(7) 0.0511(4) 0.3587(4) 0.0240(12) Uani 1 1 d . . . . .
C5 C 0.6668(8) 0.0331(5) 0.4106(4) 0.0206(13) Uani 1 1 d . . . . .
C8 C 1.2179(8) 0.6461(4) 0.2957(4) 0.0189(12) Uani 1 1 d . . . . .
H8 H 1.269313 0.717000 0.328168 0.023 Uiso 1 1 calc R U . . .
C11 C 1.0705(8) 0.4474(4) 0.1967(4) 0.0133(11) Uani 1 1 d . . . . .
H11 H 1.016730 0.377248 0.162495 0.016 Uiso 1 1 calc R U . . .
C19 C 1.2944(9) 0.3215(5) 0.7734(4) 0.0229(13) Uani 1 1 d . . . . .
H19 H 1.334163 0.325106 0.841502 0.028 Uiso 1 1 calc R U . . .
C6 C 1.2968(8) 0.0547(5) 0.4207(4) 0.0188(12) Uani 1 1 d . . . . .
C10 C 1.1311(8) 0.4636(4) 0.2970(4) 0.0161(11) Uani 1 1 d . . . . .
H10 H 1.120925 0.405270 0.329988 0.019 Uiso 1 1 calc R U . . .
C9 C 1.2072(8) 0.5659(4) 0.3495(4) 0.0128(11) Uani 1 1 d . . . . .
C12 C 1.2729(8) 0.5847(4) 0.4575(4) 0.0139(11) Uani 1 1 d . . . . .
C18 C 1.3296(8) 0.4150(5) 0.7376(4) 0.0194(12) Uani 1 1 d . . . . .
H18 H 1.391137 0.480204 0.780347 0.023 Uiso 1 1 calc R U . . .
C22 C 1.2482(12) -0.1026(7) 0.0694(6) 0.0442(19) Uani 1 1 d . . . . .
H22A H 1.332464 -0.055256 0.038485 0.053 Uiso 1 1 calc R U . . .
H22B H 1.231304 -0.176142 0.039569 0.053 Uiso 1 1 calc R U . . .
C23 C 1.3392(12) -0.0862(7) 0.1754(6) 0.048(2) Uani 1 1 d . . . . .
H23A H 1.458155 -0.110152 0.186818 0.072 Uiso 1 1 calc R U . . .
H23B H 1.247407 -0.126432 0.206482 0.072 Uiso 1 1 calc R U . . .
H23C H 1.371820 -0.011277 0.202673 0.072 Uiso 1 1 calc R U . . .
C17 C 1.2731(8) 0.4115(5) 0.6384(4) 0.0169(11) Uani 1 1 d . . . . .
C20 C 1.1570(10) 0.2248(5) 0.6225(4) 0.0262(14) Uani 1 1 d . . . . .
H20 H 1.097618 0.158541 0.581301 0.031 Uiso 1 1 calc R U . . .
C15 C 1.3884(10) 0.6079(5) 0.6549(4) 0.0255(14) Uani 1 1 d . . . . .
H15 H 1.428997 0.613954 0.723273 0.031 Uiso 1 1 calc R U . . .
C21 C 1.1856(10) 0.3141(5) 0.5803(5) 0.0253(14) Uani 1 1 d . . . . .
H21 H 1.145263 0.308365 0.511907 0.030 Uiso 1 1 calc R U . . .
C16 C 1.3041(8) 0.5100(4) 0.5956(4) 0.0146(11) Uani 1 1 d . . . . .
C14 C 1.4116(10) 0.6972(5) 0.6110(4) 0.0298(15) Uani 1 1 d . . . . .
H14 H 1.466418 0.765312 0.649335 0.036 Uiso 1 1 calc R U . . .
C13 C 1.3539(10) 0.6851(5) 0.5111(4) 0.0259(14) Uani 1 1 d . . . . .
H13 H 1.369650 0.744644 0.479847 0.031 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'
Pt Pt -1.7033 8.3905 '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
C3 Pt1 C1 176.2(2) . 1_655 ?
C4 Pt1 C3 90.2(2) 1_655 . ?
C4 Pt1 C1 89.1(2) 1_655 1_655 ?
C2 Pt1 C3 88.9(2) . . ?
C2 Pt1 C4 175.4(2) . 1_655 ?
C2 Pt1 C1 91.6(2) . 1_655 ?
C5 Pt2 C5 180.0 . 2_656 ?
C5 Pt2 C6 89.5(2) . 2_756 ?
C5 Pt2 C6 89.5(2) 2_656 1_455 ?
C5 Pt2 C6 90.5(2) 2_656 2_756 ?
C5 Pt2 C6 90.5(2) . 1_455 ?
C6 Pt2 C6 180.0(3) 2_756 1_455 ?
N2 Fe1 N2 180.00(19) . 2_765 ?
N2 Fe1 N7 87.19(17) 2_765 2_765 ?
N2 Fe1 N7 92.81(17) . 2_765 ?
N2 Fe1 N7 92.81(17) 2_765 . ?
N2 Fe1 N7 87.19(17) . . ?
N1 Fe1 N2 88.26(18) . 2_765 ?
N1 Fe1 N2 88.26(18) 2_765 . ?
N1 Fe1 N2 91.74(18) 2_765 2_765 ?
N1 Fe1 N2 91.74(18) . . ?
N1 Fe1 N1 180.0 2_765 . ?
N1 Fe1 N7 91.86(18) . 2_765 ?
N1 Fe1 N7 88.14(18) . . ?
N1 Fe1 N7 88.14(18) 2_765 2_765 ?
N1 Fe1 N7 91.86(18) 2_765 . ?
N7 Fe1 N7 180.0 . 2_765 ?
O1 Fe2 N3 97.92(19) . . ?
O1 Fe2 N4 108.2(2) . . ?
O1 Fe2 N6 102.1(2) . . ?
O1 Fe2 N5 95.9(2) . . ?
N4 Fe2 N3 87.08(18) . . ?
N4 Fe2 N6 149.7(2) . . ?
N4 Fe2 N5 88.88(19) . . ?
N6 Fe2 N3 88.61(18) . . ?
N6 Fe2 N5 88.24(19) . . ?
N5 Fe2 N3 166.2(2) . . ?
Fe2 O1 H1A 109.4 . . ?
Fe2 O1 H1B 109.3 . . ?
H1A O1 H1B 104.4 . . ?
C2 N2 Fe1 164.8(4) . . ?
C1 N1 Fe1 167.7(4) . . ?
C3 N3 Fe2 176.8(5) . . ?
C7 N7 Fe1 120.8(4) . . ?
C11 N7 Fe1 122.1(4) . . ?
C11 N7 C7 117.2(5) . . ?
N3 C3 Pt1 178.4(5) . . ?
C4 N4 Fe2 173.8(5) . . ?
C19 N9 C20 116.3(5) . . ?
N4 C4 Pt1 175.9(5) . 1_455 ?
C22 O2 H2 109.5 . . ?
N2 C2 Pt1 172.2(5) . . ?
C16 N8 C12 117.7(5) . . ?
C6 N6 Fe2 160.5(5) . . ?
N1 C1 Pt1 172.1(5) . 1_455 ?
N7 C7 H7 118.9 . . ?
N7 C7 C8 122.2(5) . . ?
C8 C7 H7 118.9 . . ?
C5 N5 Fe2 179.5(5) . . ?
N5 C5 Pt2 179.3(6) . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.5(5) . . ?
C9 C8 H8 119.3 . . ?
N7 C11 H11 118.4 . . ?
N7 C11 C10 123.1(5) . . ?
C10 C11 H11 118.4 . . ?
N9 C19 H19 117.8 . . ?
N9 C19 C18 124.3(5) . . ?
C18 C19 H19 117.8 . . ?
N6 C6 Pt2 178.1(6) . 1_655 ?
C11 C10 H10 120.1 . . ?
C11 C10 C9 119.9(5) . . ?
C9 C10 H10 120.1 . . ?
C8 C9 C10 116.2(5) . . ?
C8 C9 C12 123.2(5) . . ?
C10 C9 C12 120.5(5) . . ?
N8 C12 C9 115.3(5) . . ?
N8 C12 C13 123.0(5) . . ?
C13 C12 C9 121.7(5) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 C19 118.7(6) . . ?
C17 C18 H18 120.6 . . ?
O2 C22 H22A 110.1 . . ?
O2 C22 H22B 110.1 . . ?
O2 C22 C23 107.8(6) . . ?
H22A C22 H22B 108.5 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C17 C16 121.2(5) . . ?
C21 C17 C18 117.7(6) . . ?
C21 C17 C16 121.1(5) . . ?
N9 C20 H20 118.3 . . ?
N9 C20 C21 123.4(6) . . ?
C21 C20 H20 118.3 . . ?
C16 C15 H15 120.9 . . ?
C16 C15 C14 118.2(5) . . ?
C14 C15 H15 120.9 . . ?
C17 C21 C20 119.5(6) . . ?
C17 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
N8 C16 C17 116.2(5) . . ?
N8 C16 C15 123.1(5) . . ?
C15 C16 C17 120.7(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.2(6) . . ?
C13 C14 H14 120.4 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.8(6) . . ?
C14 C13 H13 120.6 . . ?
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
Pt1 C3 1.988(6) . ?
Pt1 C4 1.984(6) 1_655 ?
Pt1 C2 1.979(5) . ?
Pt1 C1 1.991(6) 1_655 ?
Pt2 C5 1.985(6) . ?
Pt2 C5 1.985(6) 2_656 ?
Pt2 C6 1.988(6) 2_756 ?
Pt2 C6 1.988(6) 1_455 ?
Fe1 N2 1.935(4) . ?
Fe1 N2 1.935(4) 2_765 ?
Fe1 N1 1.935(4) 2_765 ?
Fe1 N1 1.935(4) . ?
Fe1 N7 2.008(4) 2_765 ?
Fe1 N7 2.008(4) . ?
Fe2 O1 2.004(4) . ?
Fe2 N3 2.115(5) . ?
Fe2 N4 2.078(5) . ?
Fe2 N6 2.096(5) . ?
Fe2 N5 2.106(5) . ?
O1 H1A 0.8711 . ?
O1 H1B 0.8708 . ?
N2 C2 1.156(7) . ?
N1 C1 1.145(7) . ?
N3 C3 1.148(7) . ?
N7 C7 1.350(7) . ?
N7 C11 1.347(7) . ?
N4 C4 1.152(7) . ?
N9 C19 1.332(8) . ?
N9 C20 1.341(8) . ?
O2 H2 0.8400 . ?
O2 C22 1.433(9) . ?
N8 C12 1.352(7) . ?
N8 C16 1.345(7) . ?
N6 C6 1.141(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(8) . ?
N5 C5 1.144(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(8) . ?
C11 H11 0.9500 . ?
C11 C10 1.387(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(8) . ?
C10 H10 0.9500 . ?
C10 C9 1.397(8) . ?
C9 C12 1.493(7) . ?
C12 C13 1.384(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.386(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.487(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C17 C21 1.381(8) . ?
C17 C16 1.499(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.386(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(8) . ?
C15 C14 1.399(9) . ?
C21 H21 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.382(8) . ?
C13 H13 0.9500 . ?
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 N7 C7 C8 -178.8(4) . . . . ?
Fe1 N7 C11 C10 178.8(4) . . . . ?
N7 C7 C8 C9 -1.2(9) . . . . ?
N7 C11 C10 C9 1.3(8) . . . . ?
N9 C19 C18 C17 -0.1(10) . . . . ?
N9 C20 C21 C17 0.6(10) . . . . ?
N8 C12 C13 C14 -0.1(10) . . . . ?
C7 N7 C11 C10 -2.1(8) . . . . ?
C7 C8 C9 C10 0.4(8) . . . . ?
C7 C8 C9 C12 -180.0(5) . . . . ?
C8 C9 C12 N8 178.5(5) . . . . ?
C8 C9 C12 C13 -1.5(9) . . . . ?
C11 N7 C7 C8 2.0(8) . . . . ?
C11 C10 C9 C8 -0.4(8) . . . . ?
C11 C10 C9 C12 179.9(5) . . . . ?
C19 N9 C20 C21 -1.1(10) . . . . ?
C19 C18 C17 C21 -0.4(9) . . . . ?
C19 C18 C17 C16 178.9(5) . . . . ?
C10 C9 C12 N8 -1.8(7) . . . . ?
C10 C9 C12 C13 178.1(6) . . . . ?
C9 C12 C13 C14 179.9(6) . . . . ?
C12 N8 C16 C17 179.8(5) . . . . ?
C12 N8 C16 C15 -0.8(8) . . . . ?
C18 C17 C21 C20 0.2(9) . . . . ?
C18 C17 C16 N8 178.6(5) . . . . ?
C18 C17 C16 C15 -0.8(9) . . . . ?
C20 N9 C19 C18 0.9(9) . . . . ?
C15 C14 C13 C12 0.6(11) . . . . ?
C21 C17 C16 N8 -2.0(8) . . . . ?
C21 C17 C16 C15 178.5(6) . . . . ?
C16 N8 C12 C9 -179.9(5) . . . . ?
C16 N8 C12 C13 0.2(8) . . . . ?
C16 C17 C21 C20 -179.1(6) . . . . ?
C16 C15 C14 C13 -1.2(10) . . . . ?
C14 C15 C16 N8 1.3(10) . . . . ?
C14 C15 C16 C17 -179.3(6) . . . . ?
