#------------------------------------------------------------------------------
#$Date: 2022-06-08 02:11:44 +0300 (Wed, 08 Jun 2022) $
#$Revision: 275897 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/04/7710441.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_7710441
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, C2 H6 O'
_chemical_formula_sum            'C44 H32 Fe3 N18 O3 Pt3'
_chemical_formula_weight         1613.69
_chemical_name_systematic        1_250
_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                96.57(3)
_cell_angle_beta                 102.935(16)
_cell_angle_gamma                103.22(3)
_cell_formula_units_Z            1
_cell_length_a                   7.398(4)
_cell_length_b                   13.352(9)
_cell_length_c                   14.812(7)
_cell_measurement_reflns_used    6270
_cell_measurement_temperature    250.0
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.32
_cell_volume                     1366.9(14)
_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      250.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.0910
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48661
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.446
_diffrn_reflns_theta_min         2.866
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.476
_exptl_absorpt_correction_T_max  0.175
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS - Bruker- v2018.1.0'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_preparation       'vial-in-vail slow diffusion'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.280
_exptl_transmission_factor_min   0.175
_refine_diff_density_max         2.435
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5597
_refine_ls_number_restraints     251
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0329
_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)+(0.0391P)²+3.5074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4885
_reflns_number_total             5597
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01371a2.cif
_cod_data_source_block           1_250
_cod_original_cell_volume        1366.7(14)
_cod_database_code               7710441
_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   0.363
_shelx_estimated_absorpt_t_min   0.141
_exptl_absorpt_special_details
;
 Rint before absorption correction = 0.1806
 Rint after absorption correction = 0.0910
;
_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. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Others
 Fixed Sof: O2(0.5) H2(0.5) C22(0.5) H22A(0.5) H22B(0.5) C23(0.5) H23A(0.5)
 H23B(0.5) H23C(0.5)
4.a Rotating group:
 O1(H1A,H1B)
4.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C7(H7), C8(H8), C10(H10), C18(H18), C19(H19), C15(H15), C21(H21),
 C20(H20), C14(H14), C13(H13)
4.d Tetrahedral OH refined with riding coordinates:
 O2(H2)
4.e Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_olex2_submission_original_sample_id 1_250
_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 0.55982(3) 0.73683(2) 0.40489(2) 0.02046(8) Uani 1 1 d . . . . .
Pt2 Pt 0.500000 1.000000 0.000000 0.02710(10) Uani 1 2 d S . P . .
Fe1 Fe 0.000000 0.500000 0.500000 0.0220(2) Uani 1 2 d S . P . .
Fe2 Fe 0.05997(12) 0.91538(7) 0.22985(6) 0.0274(2) Uani 1 1 d . . . . .
O1 O 0.1319(8) 1.0613(4) 0.3046(4) 0.0491(13) Uani 1 1 d . . . . .
H1A H 0.121558 1.106319 0.266834 0.074 Uiso 1 1 d R U . . .
H1B H 0.048358 1.067114 0.336569 0.074 Uiso 1 1 d R U . . .
N1 N -0.1464(8) 0.6216(4) 0.5034(4) 0.0331(12) Uani 1 1 d . . . . .
N2 N 0.2555(8) 0.6134(4) 0.4970(4) 0.0335(12) Uani 1 1 d . . . . .
C2 C 0.3678(8) 0.6611(5) 0.4655(4) 0.0258(12) Uani 1 1 d . . . . .
N7 N -0.0880(8) 0.4765(4) 0.3444(4) 0.0302(10) Uani 1 1 d . . . . .
C4 C -0.2477(8) 0.8072(5) 0.3407(4) 0.0265(12) Uani 1 1 d . . . . .
C1 C -0.2490(8) 0.6676(5) 0.4700(4) 0.0244(12) Uani 1 1 d . . . . .
C3 C 0.3609(9) 0.7987(5) 0.3353(5) 0.0294(13) Uani 1 1 d . . . . .
N4 N -0.1376(8) 0.8456(5) 0.3039(4) 0.0377(13) Uani 1 1 d . . . . .
N3 N 0.2477(8) 0.8331(5) 0.2930(5) 0.0428(15) Uani 1 1 d . . . . .
C5 C -0.2938(9) 0.9485(6) 0.0775(5) 0.0359(15) Uani 1 1 d . . . . .
N8 N -0.2470(8) 0.5058(4) -0.0004(4) 0.0309(11) Uani 1 1 d . . . . .
N9 N -0.2080(11) 0.7720(5) -0.2173(5) 0.0505(16) Uani 1 1 d . . . . .
N5 N -0.1768(9) 0.9186(6) 0.1216(4) 0.0461(15) Uani 1 1 d . . . . .
N6 N 0.2394(9) 0.9507(5) 0.1381(4) 0.0458(15) Uani 1 1 d . . . . .
C6 C 0.3359(9) 0.9692(6) 0.0881(5) 0.0353(15) Uani 1 1 d . . . . .
C9 C -0.2084(10) 0.4396(5) 0.1460(4) 0.0318(12) Uani 1 1 d . . . . .
C11 C -0.0735(10) 0.5554(5) 0.2952(4) 0.0340(14) Uani 1 1 d . . . . .
H11 H -0.023368 0.624228 0.328395 0.041 Uiso 1 1 calc R U . . .
C7 C -0.1634(12) 0.3805(5) 0.2943(5) 0.0418(16) Uani 1 1 d . . . . .
H7 H -0.177088 0.324197 0.327177 0.050 Uiso 1 1 calc R U . . .
C8 C -0.2228(12) 0.3584(5) 0.1972(5) 0.0426(17) Uani 1 1 d . . . . .
H8 H -0.272753 0.288806 0.165859 0.051 Uiso 1 1 calc R U . . .
C12 C -0.2732(10) 0.4214(5) 0.0407(4) 0.0321(12) Uani 1 1 d . . . . .
C10 C -0.1288(11) 0.5398(5) 0.1980(5) 0.0350(14) Uani 1 1 d . . . . .
H10 H -0.112521 0.597468 0.166902 0.042 Uiso 1 1 calc R U . . .
C18 C -0.3229(12) 0.5862(6) -0.2332(5) 0.0460(17) Uani 1 1 d . . . . .
H18 H -0.379712 0.521627 -0.273866 0.055 Uiso 1 1 calc R U . . .
C16 C -0.3056(10) 0.4919(5) -0.0943(4) 0.0340(13) Uani 1 1 d . . . . .
C17 C -0.2728(10) 0.5903(5) -0.1381(5) 0.0356(13) Uani 1 1 d . . . . .
C19 C -0.2891(14) 0.6784(6) -0.2695(6) 0.054(2) Uani 1 1 d . . . . .
H19 H -0.326293 0.673844 -0.335146 0.065 Uiso 1 1 calc R U . . .
C15 C -0.3905(13) 0.3968(6) -0.1511(5) 0.0502(19) Uani 1 1 d . . . . .
H15 H -0.430894 0.391043 -0.216798 0.060 Uiso 1 1 calc R U . . .
C21 C -0.1869(13) 0.6879(6) -0.0813(5) 0.0493(19) Uani 1 1 d . . . . .
H21 H -0.148690 0.694230 -0.015527 0.059 Uiso 1 1 calc R U . . .
C20 C -0.1591(15) 0.7752(6) -0.1235(6) 0.061(2) Uani 1 1 d . . . . .
H20 H -0.102667 0.840734 -0.084471 0.073 Uiso 1 1 calc R U . . .
C14 C -0.4153(16) 0.3086(7) -0.1084(6) 0.069(3) Uani 1 1 d . . . . .
H14 H -0.472820 0.241946 -0.145349 0.082 Uiso 1 1 calc R U . . .
C13 C -0.3546(13) 0.3196(6) -0.0108(5) 0.0495(19) Uani 1 1 d . . . . .
H13 H -0.367701 0.261163 0.019391 0.059 Uiso 1 1 calc R U . . .
O2 O -0.0505(15) 1.0871(8) 0.4427(6) 0.048(2) Uani 0.5 1 d . . P . .
H2 H -0.045265 1.026944 0.449571 0.072 Uiso 0.5 1 calc R U P . .
C22 C -0.234(3) 1.0955(16) 0.4365(15) 0.071(5) Uani 0.5 1 d . . P . .
H22A H -0.300923 1.039639 0.464179 0.086 Uiso 0.5 1 calc R U P . .
H22B H -0.227929 1.162368 0.473598 0.086 Uiso 0.5 1 calc R U P . .
C23 C -0.333(3) 1.0896(13) 0.3504(15) 0.066(4) Uani 0.5 1 d . . P . .
H23A H -0.247044 1.099848 0.309668 0.100 Uiso 0.5 1 calc R U P . .
H23B H -0.402368 1.143261 0.348398 0.100 Uiso 0.5 1 calc R U P . .
H23C H -0.424210 1.021365 0.329143 0.100 Uiso 0.5 1 calc R U P . .
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
C2 Pt1 C4 177.6(2) . 1_655 ?
C2 Pt1 C1 89.3(2) . 1_655 ?
C2 Pt1 C3 89.7(2) . . ?
C1 Pt1 C4 89.8(2) 1_655 1_655 ?
C1 Pt1 C3 176.9(3) 1_655 . ?
C3 Pt1 C4 91.1(2) . 1_655 ?
C5 Pt2 C5 180.0 1_655 2_575 ?
C6 Pt2 C5 88.6(3) . 2_575 ?
C6 Pt2 C5 91.4(3) . 1_655 ?
C6 Pt2 C5 88.6(3) 2_675 1_655 ?
C6 Pt2 C5 91.4(3) 2_675 2_575 ?
C6 Pt2 C6 180.0(3) 2_675 . ?
N1 Fe1 N1 180.0 2_566 . ?
N1 Fe1 N7 91.5(2) . 2_566 ?
N1 Fe1 N7 88.5(2) 2_566 2_566 ?
N1 Fe1 N7 88.5(2) . . ?
N1 Fe1 N7 91.5(2) 2_566 . ?
N2 Fe1 N1 90.6(2) 2_566 . ?
N2 Fe1 N1 90.6(2) . 2_566 ?
N2 Fe1 N1 89.4(2) . . ?
N2 Fe1 N1 89.4(2) 2_566 2_566 ?
N2 Fe1 N2 180.0 . 2_566 ?
N2 Fe1 N7 88.5(2) 2_566 2_566 ?
N2 Fe1 N7 91.5(2) 2_566 . ?
N2 Fe1 N7 91.5(2) . 2_566 ?
N2 Fe1 N7 88.5(2) . . ?
N7 Fe1 N7 180.0(3) . 2_566 ?
O1 Fe2 N4 96.8(2) . . ?
O1 Fe2 N3 109.0(3) . . ?
O1 Fe2 N5 101.8(3) . . ?
O1 Fe2 N6 96.0(3) . . ?
N3 Fe2 N4 88.1(2) . . ?
N3 Fe2 N5 149.1(3) . . ?
N3 Fe2 N6 87.9(2) . . ?
N5 Fe2 N4 88.3(2) . . ?
N5 Fe2 N6 88.9(2) . . ?
N6 Fe2 N4 167.1(3) . . ?
Fe2 O1 H1A 110.2 . . ?
Fe2 O1 H1B 109.8 . . ?
H1A O1 H1B 103.9 . . ?
C1 N1 Fe1 153.6(5) . . ?
C2 N2 Fe1 158.0(5) . . ?
N2 C2 Pt1 176.7(6) . . ?
C11 N7 Fe1 123.5(4) . . ?
C7 N7 Fe1 120.2(4) . . ?
C7 N7 C11 116.3(6) . . ?
N4 C4 Pt1 178.8(6) . 1_455 ?
N1 C1 Pt1 175.3(6) . 1_455 ?
N3 C3 Pt1 178.1(6) . . ?
C4 N4 Fe2 177.8(6) . . ?
C3 N3 Fe2 171.9(7) . . ?
N5 C5 Pt2 179.6(8) . 1_455 ?
C12 N8 C16 118.1(6) . . ?
C19 N9 C20 116.1(7) . . ?
C5 N5 Fe2 160.1(7) . . ?
C6 N6 Fe2 179.5(8) . . ?
N6 C6 Pt2 179.2(8) . . ?
C8 C9 C12 122.6(6) . . ?
C8 C9 C10 116.2(6) . . ?
C10 C9 C12 121.3(6) . . ?
N7 C11 H11 118.5 . . ?
N7 C11 C10 123.0(6) . . ?
C10 C11 H11 118.5 . . ?
N7 C7 H7 117.9 . . ?
N7 C7 C8 124.2(6) . . ?
C8 C7 H7 117.9 . . ?
C9 C8 H8 120.1 . . ?
C7 C8 C9 119.8(6) . . ?
C7 C8 H8 120.1 . . ?
N8 C12 C9 116.8(6) . . ?
N8 C12 C13 122.7(6) . . ?
C13 C12 C9 120.5(6) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 H10 119.7 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(7) . . ?
C19 C18 H18 120.3 . . ?
N8 C16 C17 116.2(6) . . ?
N8 C16 C15 124.2(6) . . ?
C15 C16 C17 119.6(6) . . ?
C18 C17 C16 121.8(6) . . ?
C18 C17 C21 117.8(6) . . ?
C21 C17 C16 120.4(6) . . ?
N9 C19 C18 124.0(7) . . ?
N9 C19 H19 118.0 . . ?
C18 C19 H19 118.0 . . ?
C16 C15 H15 121.1 . . ?
C16 C15 C14 117.8(7) . . ?
C14 C15 H15 121.1 . . ?
C17 C21 H21 120.6 . . ?
C20 C21 C17 118.7(7) . . ?
C20 C21 H21 120.6 . . ?
N9 C20 C21 123.9(8) . . ?
N9 C20 H20 118.0 . . ?
C21 C20 H20 118.0 . . ?
C15 C14 H14 120.1 . . ?
C15 C14 C13 119.8(7) . . ?
C13 C14 H14 120.1 . . ?
C12 C13 H13 121.3 . . ?
C14 C13 C12 117.5(7) . . ?
C14 C13 H13 121.3 . . ?
C22 O2 H2 109.5 . . ?
O2 C22 H22A 108.9 . . ?
O2 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 O2 113.5(18) . . ?
C23 C22 H22A 108.9 . . ?
C23 C22 H22B 108.9 . . ?
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 . . ?
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 C2 1.992(6) . ?
Pt1 C4 2.003(6) 1_655 ?
Pt1 C1 1.994(6) 1_655 ?
Pt1 C3 1.996(6) . ?
Pt2 C5 1.999(6) 1_655 ?
Pt2 C5 1.999(6) 2_575 ?
Pt2 C6 1.988(7) 2_675 ?
Pt2 C6 1.988(7) . ?
Fe1 N1 2.150(5) . ?
Fe1 N1 2.150(5) 2_566 ?
Fe1 N2 2.147(5) . ?
Fe1 N2 2.147(5) 2_566 ?
Fe1 N7 2.215(5) 2_566 ?
Fe1 N7 2.215(5) . ?
Fe2 O1 2.018(5) . ?
Fe2 N4 2.129(6) . ?
Fe2 N3 2.088(5) . ?
Fe2 N5 2.106(6) . ?
Fe2 N6 2.121(6) . ?
O1 H1A 0.8707 . ?
O1 H1B 0.8703 . ?
N1 C1 1.145(8) . ?
N2 C2 1.146(8) . ?
N7 C11 1.346(8) . ?
N7 C7 1.331(9) . ?
C4 N4 1.139(8) . ?
C3 N3 1.145(8) . ?
C5 N5 1.140(9) . ?
N8 C12 1.336(8) . ?
N8 C16 1.340(8) . ?
N9 C19 1.322(11) . ?
N9 C20 1.348(10) . ?
N6 C6 1.147(9) . ?
C9 C8 1.390(9) . ?
C9 C12 1.499(9) . ?
C9 C10 1.390(9) . ?
C11 H11 0.9400 . ?
C11 C10 1.382(9) . ?
C7 H7 0.9400 . ?
C7 C8 1.383(9) . ?
C8 H8 0.9400 . ?
C12 C13 1.405(10) . ?
C10 H10 0.9400 . ?
C18 H18 0.9400 . ?
C18 C17 1.366(9) . ?
C18 C19 1.392(10) . ?
C16 C17 1.525(9) . ?
C16 C15 1.367(10) . ?
C17 C21 1.393(10) . ?
C19 H19 0.9400 . ?
C15 H15 0.9400 . ?
C15 C14 1.394(11) . ?
C21 H21 0.9400 . ?
C21 C20 1.380(10) . ?
C20 H20 0.9400 . ?
C14 H14 0.9400 . ?
C14 C13 1.395(11) . ?
C13 H13 0.9400 . ?
O2 H2 0.8300 . ?
O2 C22 1.37(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 C23 1.31(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
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 C11 C10 180.0(5) . . . . ?
Fe1 N7 C7 C8 179.8(6) . . . . ?
N7 C11 C10 C9 1.7(11) . . . . ?
N7 C7 C8 C9 -1.2(13) . . . . ?
N8 C12 C13 C14 -2.2(13) . . . . ?
N8 C16 C17 C18 178.8(7) . . . . ?
N8 C16 C17 C21 -0.2(10) . . . . ?
N8 C16 C15 C14 -0.9(13) . . . . ?
C9 C12 C13 C14 178.7(8) . . . . ?
C11 N7 C7 C8 1.1(11) . . . . ?
C7 N7 C11 C10 -1.3(10) . . . . ?
C8 C9 C12 N8 -178.3(7) . . . . ?
C8 C9 C12 C13 0.8(11) . . . . ?
C8 C9 C10 C11 -1.7(11) . . . . ?
C12 N8 C16 C17 -180.0(6) . . . . ?
C12 N8 C16 C15 0.0(11) . . . . ?
C12 C9 C8 C7 -178.9(7) . . . . ?
C12 C9 C10 C11 178.7(7) . . . . ?
C10 C9 C8 C7 1.4(11) . . . . ?
C10 C9 C12 N8 1.3(10) . . . . ?
C10 C9 C12 C13 -179.5(7) . . . . ?
C18 C17 C21 C20 0.8(13) . . . . ?
C16 N8 C12 C9 -179.3(6) . . . . ?
C16 N8 C12 C13 1.6(11) . . . . ?
C16 C17 C21 C20 179.8(8) . . . . ?
C16 C15 C14 C13 0.2(15) . . . . ?
C17 C18 C19 N9 0.8(14) . . . . ?
C17 C16 C15 C14 179.1(8) . . . . ?
C17 C21 C20 N9 -0.9(15) . . . . ?
C19 N9 C20 C21 0.8(15) . . . . ?
C19 C18 C17 C16 -179.8(8) . . . . ?
C19 C18 C17 C21 -0.8(12) . . . . ?
C15 C16 C17 C18 -1.2(11) . . . . ?
C15 C16 C17 C21 179.8(8) . . . . ?
C15 C14 C13 C12 1.2(15) . . . . ?
C20 N9 C19 C18 -0.8(14) . . . . ?
