#------------------------------------------------------------------------------
#$Date: 2022-05-14 01:38:31 +0300 (Sat, 14 May 2022) $
#$Revision: 275420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/49/7244932.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_7244932
loop_
_publ_author_name
'Hagiwara, Hiroaki'
'Konomura, Souta'
_publ_section_title
;
 Thermosalience coupled to abrupt spin crossover with dynamic ligand
 motion in an iron(II) molecular crystal
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00501H
_journal_year                    2022
_chemical_formula_moiety         'C24 H24 Fe N10 S2'
_chemical_formula_sum            'C24 H24 Fe N10 S2'
_chemical_formula_weight         572.50
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2021-12-28 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.314(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2148(6)
_cell_length_b                   11.4800(4)
_cell_length_c                   20.4163(10)
_cell_measurement_reflns_used    6418
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.2910
_cell_measurement_theta_min      2.0170
_cell_volume                     2600.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 14.7059
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -80.00 100.00   0.50   10.00   0.00  20.00   0.00    --   360
  2  ω    -19.50  27.50   0.50   10.00    --   20.00  90.00   0.00   94
  3  ω    -19.50  27.50   0.50   10.00    --   20.00  90.00  90.00   94
  4  ω    -19.50  27.50   0.50   10.00    --   20.00  90.00 180.00   94
  5  ω    -19.50  27.50   0.50   10.00    --   20.00  90.00 270.00   94
;
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0173399000
_diffrn_orient_matrix_UB_12      -0.0125292000
_diffrn_orient_matrix_UB_13      -0.0313043000
_diffrn_orient_matrix_UB_21      -0.0501210000
_diffrn_orient_matrix_UB_22      0.0321090000
_diffrn_orient_matrix_UB_23      -0.0157359000
_diffrn_orient_matrix_UB_31      0.0356269000
_diffrn_orient_matrix_UB_32      0.0513223000
_diffrn_orient_matrix_UB_33      0.0022404000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21494
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.896
_diffrn_reflns_theta_min         1.835
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.669
_refine_diff_density_rms         0.079
_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     336
_refine_ls_number_reflns         7332
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0654
_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)+(0.0475P)²+4.4619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4696
_reflns_number_total             7332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00501h1.cif
_cod_data_source_block           1_170K
_cod_database_code               7244932
_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.
;
_reflns_odcompleteness_completeness 88.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.83
_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
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C22(H22A,H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C14(H14), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C23(H23A,H23B,H23C)
;
_olex2_exptl_crystal_mounting_method Fiber
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.330
_oxdiff_exptl_absorpt_empirical_full_min 0.823
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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 0.74075(4) 0.75140(4) 0.74402(2) 0.02978(13) Uani 1 1 d . . . . .
S1 S 0.64295(11) 1.04995(9) 0.58375(5) 0.0529(3) Uani 1 1 d . . . . .
S2 S 0.87231(10) 1.02203(9) 0.91504(5) 0.0518(3) Uani 1 1 d . . . . .
N1 N 0.6681(2) 0.5046(2) 0.60117(13) 0.0308(6) Uani 1 1 d . . . . .
N2 N 0.6273(2) 0.5671(2) 0.64989(13) 0.0314(6) Uani 1 1 d . . . . .
N3 N 0.7165(2) 0.6347(2) 0.67450(13) 0.0293(6) Uani 1 1 d . . . . .
N4 N 0.9065(2) 0.7494(2) 0.71849(13) 0.0317(6) Uani 1 1 d . . . . .
N5 N 0.6994(3) 0.8750(3) 0.67903(14) 0.0372(7) Uani 1 1 d . . . . .
N6 N 0.8181(2) 0.5023(2) 0.88556(13) 0.0292(6) Uani 1 1 d . . . . .
N7 N 0.8587(2) 0.5672(2) 0.83811(13) 0.0304(6) Uani 1 1 d . . . . .
N8 N 0.7664(2) 0.6286(2) 0.81089(13) 0.0301(6) Uani 1 1 d . . . . .
N9 N 0.5739(2) 0.7380(2) 0.76555(14) 0.0343(6) Uani 1 1 d . . . . .
N10 N 0.7821(3) 0.8670(2) 0.81343(14) 0.0355(6) Uani 1 1 d . . . . .
C1 C 0.5894(3) 0.4217(3) 0.56362(16) 0.0328(7) Uani 1 1 d . . . . .
C2 C 0.4793(3) 0.3953(3) 0.58356(18) 0.0386(8) Uani 1 1 d . . . . .
H2 H 0.455843 0.431141 0.621668 0.046 Uiso 1 1 calc R U . . .
C3 C 0.4043(3) 0.3160(3) 0.54694(19) 0.0431(9) Uani 1 1 d . . . . .
H3 H 0.328409 0.297790 0.559865 0.052 Uiso 1 1 calc R U . . .
C4 C 0.4386(3) 0.2626(3) 0.49149(19) 0.0426(8) Uani 1 1 d . . . . .
H4 H 0.387656 0.206526 0.467269 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5474(3) 0.2920(3) 0.47211(19) 0.0418(8) Uani 1 1 d . . . . .
H5 H 0.570184 0.257151 0.433556 0.050 Uiso 1 1 calc R U . . .
C6 C 0.6248(3) 0.3717(3) 0.50785(17) 0.0376(8) Uani 1 1 d . . . . .
H6 H 0.699824 0.391254 0.494302 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7839(3) 0.5336(3) 0.59495(17) 0.0345(7) Uani 1 1 d . . . . .
H7 H 0.832168 0.503167 0.564376 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8150(3) 0.6167(3) 0.64287(16) 0.0308(7) Uani 1 1 d . . . . .
C9 C 0.9204(3) 0.6838(3) 0.66893(16) 0.0339(7) Uani 1 1 d . . . . .
H9 H 0.993898 0.679827 0.650991 0.041 Uiso 1 1 calc R U . . .
C10 C 1.0098(3) 0.8210(3) 0.74769(18) 0.0385(8) Uani 1 1 d . . . . .
H10A H 0.981917 0.900928 0.755470 0.046 Uiso 1 1 calc R U . . .
H10B H 1.069275 0.825788 0.716360 0.046 Uiso 1 1 calc R U . . .
C11 C 1.0696(4) 0.7690(4) 0.81272(19) 0.0503(10) Uani 1 1 d . . . . .
H11A H 1.135732 0.819644 0.832147 0.075 Uiso 1 1 calc R U . . .
H11B H 1.101330 0.691650 0.804619 0.075 Uiso 1 1 calc R U . . .
H11C H 1.010170 0.762309 0.843319 0.075 Uiso 1 1 calc R U . . .
C12 C 0.6769(3) 0.9480(3) 0.63985(17) 0.0352(7) Uani 1 1 d . . . . .
C13 C 0.8998(3) 0.4251(3) 0.92560(16) 0.0299(7) Uani 1 1 d . . . . .
C14 C 1.0224(3) 0.4332(3) 0.92326(17) 0.0374(8) Uani 1 1 d . . . . .
H14 H 1.052421 0.488995 0.895378 0.045 Uiso 1 1 calc R U . . .
C15 C 1.1002(3) 0.3595(3) 0.96187(18) 0.0408(8) Uani 1 1 d . . . . .
H15 H 1.184371 0.364071 0.960330 0.049 Uiso 1 1 calc R U . . .
C16 C 1.0562(4) 0.2784(3) 1.00312(18) 0.0425(9) Uani 1 1 d . . . . .
H16 H 1.109986 0.227255 1.029426 0.051 Uiso 1 1 calc R U . . .
C17 C 0.9347(4) 0.2727(3) 1.00552(18) 0.0412(8) Uani 1 1 d . . . . .
H17 H 0.904851 0.218152 1.034144 0.049 Uiso 1 1 calc R U . . .
C18 C 0.8546(3) 0.3457(3) 0.96672(18) 0.0380(8) Uani 1 1 d . . . . .
H18 H 0.770487 0.341140 0.968370 0.046 Uiso 1 1 calc R U . . .
C19 C 0.6994(3) 0.5232(3) 0.88851(17) 0.0354(7) Uani 1 1 d . . . . .
H19 H 0.650612 0.489372 0.917837 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6659(3) 0.6038(3) 0.83969(17) 0.0330(7) Uani 1 1 d . . . . .
C21 C 0.5585(3) 0.6658(3) 0.81168(17) 0.0358(7) Uani 1 1 d . . . . .
H21 H 0.482600 0.654150 0.826171 0.043 Uiso 1 1 calc R U . . .
C22 C 0.4724(3) 0.8074(4) 0.7323(2) 0.0489(10) Uani 1 1 d . . . . .
H22A H 0.473152 0.802128 0.683912 0.059 Uiso 1 1 calc R U . . .
H22B H 0.486874 0.889952 0.745043 0.059 Uiso 1 1 calc R U . . .
C23 C 0.3502(4) 0.7752(6) 0.7457(3) 0.090(2) Uani 1 1 d . . . . .
H23A H 0.291542 0.832217 0.724857 0.135 Uiso 1 1 calc R U . . .
H23B H 0.348925 0.774489 0.793584 0.135 Uiso 1 1 calc R U . . .
H23C H 0.329232 0.697661 0.727496 0.135 Uiso 1 1 calc R U . . .
C24 C 0.8183(3) 0.9320(3) 0.85556(17) 0.0351(7) 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
N3 Fe1 N4 80.74(11) . . ?
N3 Fe1 N5 90.59(11) . . ?
N3 Fe1 N8 90.22(11) . . ?
N3 Fe1 N9 94.10(11) . . ?
N3 Fe1 N10 174.33(12) . . ?
N5 Fe1 N4 88.25(12) . . ?
N5 Fe1 N8 174.57(12) . . ?
N5 Fe1 N9 93.89(12) . . ?
N8 Fe1 N4 97.18(11) . . ?
N8 Fe1 N9 80.69(11) . . ?
N9 Fe1 N4 174.44(12) . . ?
N10 Fe1 N4 93.72(12) . . ?
N10 Fe1 N5 90.42(12) . . ?
N10 Fe1 N8 89.31(11) . . ?
N10 Fe1 N9 91.40(12) . . ?
N2 N1 C1 119.6(3) . . ?
N2 N1 C7 111.4(3) . . ?
C7 N1 C1 129.0(3) . . ?
N3 N2 N1 106.0(3) . . ?
N2 N3 Fe1 135.1(2) . . ?
N2 N3 C8 110.7(3) . . ?
C8 N3 Fe1 114.2(2) . . ?
C9 N4 Fe1 115.7(2) . . ?
C9 N4 C10 117.8(3) . . ?
C10 N4 Fe1 126.4(2) . . ?
C12 N5 Fe1 178.7(3) . . ?
N7 N6 C13 119.5(3) . . ?
N7 N6 C19 111.5(3) . . ?
C19 N6 C13 128.9(3) . . ?
N8 N7 N6 105.9(2) . . ?
N7 N8 Fe1 135.5(2) . . ?
N7 N8 C20 110.8(3) . . ?
C20 N8 Fe1 113.6(2) . . ?
C21 N9 Fe1 116.3(2) . . ?
C21 N9 C22 120.7(3) . . ?
C22 N9 Fe1 123.1(2) . . ?
C24 N10 Fe1 173.3(3) . . ?
C2 C1 N1 119.4(3) . . ?
C6 C1 N1 119.0(3) . . ?
C6 C1 C2 121.6(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 118.2(3) . . ?
C1 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
N1 C7 H7 127.8 . . ?
N1 C7 C8 104.5(3) . . ?
C8 C7 H7 127.8 . . ?
N3 C8 C7 107.5(3) . . ?
N3 C8 C9 114.7(3) . . ?
C7 C8 C9 137.8(3) . . ?
N4 C9 C8 114.5(3) . . ?
N4 C9 H9 122.8 . . ?
C8 C9 H9 122.8 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
N4 C10 C11 110.9(3) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 S1 179.0(4) . . ?
C14 C13 N6 119.4(3) . . ?
C18 C13 N6 119.4(3) . . ?
C18 C13 C14 121.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(3) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 118.6(3) . . ?
C13 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
N6 C19 H19 127.7 . . ?
N6 C19 C20 104.7(3) . . ?
C20 C19 H19 127.7 . . ?
N8 C20 C21 114.7(3) . . ?
C19 C20 N8 107.1(3) . . ?
C19 C20 C21 138.2(3) . . ?
N9 C21 C20 114.5(3) . . ?
N9 C21 H21 122.7 . . ?
C20 C21 H21 122.7 . . ?
N9 C22 H22A 108.1 . . ?
N9 C22 H22B 108.1 . . ?
N9 C22 C23 117.0(4) . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
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 . . ?
N10 C24 S2 178.6(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 N3 1.942(3) . ?
Fe1 N4 2.002(3) . ?
Fe1 N5 1.952(3) . ?
Fe1 N8 1.955(3) . ?
Fe1 N9 1.989(3) . ?
Fe1 N10 1.948(3) . ?
S1 C12 1.643(4) . ?
S2 C24 1.642(4) . ?
N1 N2 1.358(4) . ?
N1 C1 1.441(4) . ?
N1 C7 1.364(4) . ?
N2 N3 1.307(4) . ?
N3 C8 1.374(4) . ?
N4 C9 1.289(4) . ?
N4 C10 1.474(4) . ?
N5 C12 1.161(4) . ?
N6 N7 1.352(4) . ?
N6 C13 1.441(4) . ?
N6 C19 1.363(4) . ?
N7 N8 1.308(4) . ?
N8 C20 1.375(4) . ?
N9 C21 1.285(4) . ?
N9 C22 1.472(4) . ?
N10 C24 1.167(4) . ?
C1 C2 1.388(5) . ?
C1 C6 1.384(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.393(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.375(4) . ?
C8 C9 1.446(5) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.385(5) . ?
C13 C18 1.385(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.373(5) . ?
C20 C21 1.444(5) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.484(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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 N3 C8 C7 -179.3(2) . . . . ?
Fe1 N3 C8 C9 2.7(4) . . . . ?
Fe1 N4 C9 C8 -3.8(4) . . . . ?
Fe1 N4 C10 C11 80.4(4) . . . . ?
Fe1 N8 C20 C19 -175.6(2) . . . . ?
Fe1 N8 C20 C21 4.8(4) . . . . ?
Fe1 N9 C21 C20 -1.2(4) . . . . ?
Fe1 N9 C22 C23 170.6(4) . . . . ?
N1 N2 N3 Fe1 179.8(2) . . . . ?
N1 N2 N3 C8 -0.4(3) . . . . ?
N1 C1 C2 C3 179.7(3) . . . . ?
N1 C1 C6 C5 -179.9(3) . . . . ?
N1 C7 C8 N3 -0.9(4) . . . . ?
N1 C7 C8 C9 176.4(4) . . . . ?
N2 N1 C1 C2 -8.8(4) . . . . ?
N2 N1 C1 C6 170.2(3) . . . . ?
N2 N1 C7 C8 0.8(4) . . . . ?
N2 N3 C8 C7 0.9(4) . . . . ?
N2 N3 C8 C9 -177.2(3) . . . . ?
N3 C8 C9 N4 0.8(4) . . . . ?
N6 N7 N8 Fe1 175.1(2) . . . . ?
N6 N7 N8 C20 -0.5(3) . . . . ?
N6 C13 C14 C15 179.7(3) . . . . ?
N6 C13 C18 C17 -179.3(3) . . . . ?
N6 C19 C20 N8 -1.0(4) . . . . ?
N6 C19 C20 C21 178.4(4) . . . . ?
N7 N6 C13 C14 11.5(4) . . . . ?
N7 N6 C13 C18 -169.9(3) . . . . ?
N7 N6 C19 C20 0.8(4) . . . . ?
N7 N8 C20 C19 1.0(4) . . . . ?
N7 N8 C20 C21 -178.6(3) . . . . ?
N8 C20 C21 N9 -2.4(4) . . . . ?
C1 N1 N2 N3 -179.5(3) . . . . ?
C1 N1 C7 C8 179.9(3) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C2 C1 C6 C5 -0.9(5) . . . . ?
C2 C3 C4 C5 -1.8(6) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
C7 N1 N2 N3 -0.2(3) . . . . ?
C7 N1 C1 C2 172.2(3) . . . . ?
C7 N1 C1 C6 -8.9(5) . . . . ?
C7 C8 C9 N4 -176.4(4) . . . . ?
C9 N4 C10 C11 -104.2(4) . . . . ?
C10 N4 C9 C8 -179.7(3) . . . . ?
C13 N6 N7 N8 -179.3(3) . . . . ?
C13 N6 C19 C20 179.8(3) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C13 C18 C17 -0.6(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C18 0.9(5) . . . . ?
C16 C17 C18 C13 -0.4(5) . . . . ?
C18 C13 C14 C15 1.1(5) . . . . ?
C19 N6 N7 N8 -0.2(3) . . . . ?
C19 N6 C13 C14 -167.5(3) . . . . ?
C19 N6 C13 C18 11.2(5) . . . . ?
C19 C20 C21 N9 178.2(4) . . . . ?
C21 N9 C22 C23 -10.6(6) . . . . ?
C22 N9 C21 C20 179.9(3) . . . . ?
