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#$Date: 2021-11-17 11:19:31 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270719 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565290.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_1565290
loop_
_publ_author_name
'Ershova, Irina V.'
'Bogomyakov, Artem S.'
'Kubrin, Stanislav P.'
'Fukin, Georgy K.'
'Piskunov, Alexandr V.'
_publ_section_title
;
 Electron-donating substituent influence on the spin-crossover phenomenon
 in iron(III) bis-o-iminobenzosemiquinonates
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119402
_journal_paper_doi               10.1016/j.ica.2019.119402
_journal_volume                  503
_journal_year                    2020
_chemical_formula_sum            'C44 H58 Fe I N2 O2'
_chemical_formula_weight         829.67
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                106.656(2)
_cell_angle_beta                 109.831(2)
_cell_angle_gamma                92.0290(10)
_cell_formula_units_Z            2
_cell_length_a                   12.9953(2)
_cell_length_b                   13.3656(2)
_cell_length_c                   14.1909(3)
_cell_measurement_reflns_used    13480
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      31.838
_cell_measurement_theta_min      3.475
_cell_volume                     2197.17(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      240(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38777
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         3.040
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.865
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       prism
_exptl_crystal_F_000             862
_exptl_crystal_size_max          0.538
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         10569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0290
_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)+(0.0404P)²+0.5201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0795
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8959
_reflns_number_total             10569
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-503-119402.cif
_cod_data_source_block           feisqi_240
_cod_original_cell_volume        2197.17(7)
_cod_database_code               1565290
_shelx_shelxl_version_number     2016/6
_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_min   0.594
_shelx_estimated_absorpt_t_max   0.829
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
Fe1 Fe 0.30014(2) 0.73670(2) 0.67949(2) 0.02915(6) Uani 1 1 d . . . . .
I1 I 0.51196(2) 0.78609(2) 0.76772(2) 0.05707(6) Uani 1 1 d . . . . .
O1 O 0.27176(10) 0.87479(8) 0.73168(8) 0.0323(2) Uani 1 1 d . . . . .
O2 O 0.29556(10) 0.59144(8) 0.61515(8) 0.0330(2) Uani 1 1 d . . . . .
N1 N 0.24931(11) 0.71403(10) 0.78441(10) 0.0296(3) Uani 1 1 d . . . . .
N2 N 0.25771(10) 0.73861(9) 0.53714(10) 0.0261(2) Uani 1 1 d . . . . .
C1 C 0.25376(13) 0.89437(12) 0.81968(12) 0.0294(3) Uani 1 1 d . . . . .
C2 C 0.23569(14) 0.80380(12) 0.84982(12) 0.0308(3) Uani 1 1 d . . . . .
C3 C 0.20805(16) 0.81413(13) 0.94003(14) 0.0392(4) Uani 1 1 d . . . . .
H3A H 0.192195 0.754053 0.957371 0.047 Uiso 1 1 calc R U . . .
C4 C 0.20469(17) 0.91275(14) 1.00178(13) 0.0404(4) Uani 1 1 d . . . . .
C5 C 0.22767(16) 1.00193(13) 0.97260(13) 0.0397(4) Uani 1 1 d . . . . .
H5A H 0.226627 1.068974 1.017053 0.048 Uiso 1 1 calc R U . . .
C6 C 0.25134(14) 0.99733(12) 0.88397(12) 0.0326(3) Uani 1 1 d . . . . .
C7 C 0.1862(2) 0.92579(16) 1.10595(16) 0.0536(5) Uani 1 1 d . . . . .
C8 C 0.0906(3) 0.8473(2) 1.0895(2) 0.0764(8) Uani 1 1 d . . . . .
H8A H 0.023703 0.858662 1.038947 0.115 Uiso 1 1 calc R U . . .
H8B H 0.080965 0.856571 1.156147 0.115 Uiso 1 1 calc R U . . .
H8C H 0.105511 0.776260 1.062659 0.115 Uiso 1 1 calc R U . . .
C9 C 0.2915(3) 0.9021(3) 1.1823(2) 0.0895(10) Uani 1 1 d . . . . .
H9A H 0.307353 0.833179 1.149284 0.134 Uiso 1 1 calc R U . . .
H9B H 0.280451 0.902582 1.246687 0.134 Uiso 1 1 calc R U . . .
H9C H 0.353197 0.955468 1.199093 0.134 Uiso 1 1 calc R U . . .
C10 C 0.1667(3) 1.0372(2) 1.1556(2) 0.0959(12) Uani 1 1 d . . . . .
H10A H 0.103303 1.054532 1.106037 0.144 Uiso 1 1 calc R U . . .
H10B H 0.231627 1.087028 1.172944 0.144 Uiso 1 1 calc R U . . .
H10C H 0.152824 1.040993 1.219436 0.144 Uiso 1 1 calc R U . . .
C11 C 0.27848(17) 1.09476(13) 0.85572(14) 0.0412(4) Uani 1 1 d . . . . .
C12 C 0.2719(2) 1.19694(14) 0.93575(16) 0.0555(6) Uani 1 1 d . . . . .
H12A H 0.197396 1.196010 0.936261 0.083 Uiso 1 1 calc R U . . .
H12B H 0.290498 1.256979 0.916075 0.083 Uiso 1 1 calc R U . . .
H12C H 0.323540 1.202533 1.005577 0.083 Uiso 1 1 calc R U . . .
C13 C 0.1939(2) 1.08863(17) 0.74664(16) 0.0644(7) Uani 1 1 d . . . . .
H13A H 0.119973 1.085191 0.748593 0.097 Uiso 1 1 calc R U . . .
H13B H 0.198208 1.026001 0.693631 0.097 Uiso 1 1 calc R U . . .
H13C H 0.210231 1.150853 0.729092 0.097 Uiso 1 1 calc R U . . .
C14 C 0.3960(2) 1.09942(17) 0.8551(2) 0.0649(6) Uani 1 1 d . . . . .
H14A H 0.447989 1.104622 0.924704 0.097 Uiso 1 1 calc R U . . .
H14B H 0.413266 1.160680 0.836526 0.097 Uiso 1 1 calc R U . . .
H14C H 0.401397 1.035921 0.803718 0.097 Uiso 1 1 calc R U . . .
C15 C 0.22222(14) 0.61462(12) 0.79725(12) 0.0304(3) Uani 1 1 d . . . . .
C16 C 0.30154(16) 0.57370(14) 0.86444(14) 0.0421(4) Uani 1 1 d . . . . .
C17 C 0.27078(19) 0.47608(16) 0.87161(17) 0.0508(5) Uani 1 1 d . . . . .
H17A H 0.323171 0.446464 0.915689 0.061 Uiso 1 1 calc R U . . .
C18 C 0.16575(19) 0.42226(15) 0.81576(18) 0.0511(5) Uani 1 1 d . . . . .
H18A H 0.146438 0.356845 0.822376 0.061 Uiso 1 1 calc R U . . .
C19 C 0.08915(18) 0.46384(15) 0.75046(17) 0.0479(5) Uani 1 1 d . . . . .
H19A H 0.017176 0.426620 0.712672 0.057 Uiso 1 1 calc R U . . .
C20 C 0.11573(15) 0.56022(14) 0.73890(15) 0.0390(4) Uani 1 1 d . . . . .
C21 C 0.4165(2) 0.6332(2) 0.9293(2) 0.0729(8) Uani 1 1 d . . . . .
H21A H 0.450944 0.605223 0.986613 0.109 Uiso 1 1 calc R U . . .
H21B H 0.412286 0.707451 0.958184 0.109 Uiso 1 1 calc R U . . .
H21C H 0.460249 0.625323 0.884889 0.109 Uiso 1 1 calc R U . . .
C22 C 0.03173(17) 0.6031(2) 0.6635(2) 0.0642(6) Uani 1 1 d . . . . .
H22A H -0.037615 0.555283 0.630975 0.096 Uiso 1 1 calc R U . . .
H22B H 0.058435 0.609625 0.609129 0.096 Uiso 1 1 calc R U . . .
H22C H 0.020249 0.671862 0.701701 0.096 Uiso 1 1 calc R U . . .
C23 C 0.27938(12) 0.56350(11) 0.51482(12) 0.0265(3) Uani 1 1 d . . . . .
C24 C 0.25435(12) 0.64451(11) 0.46665(11) 0.0257(3) Uani 1 1 d . . . . .
C25 C 0.22902(13) 0.62240(12) 0.35662(12) 0.0304(3) Uani 1 1 d . . . . .
H25A H 0.209736 0.675197 0.324774 0.036 Uiso 1 1 calc R U . . .
C26 C 0.23322(14) 0.52229(13) 0.29749(12) 0.0326(3) Uani 1 1 d . . . . .
C27 C 0.26318(14) 0.44430(12) 0.34860(13) 0.0323(3) Uani 1 1 d . . . . .
H27A H 0.268122 0.377192 0.306989 0.039 Uiso 1 1 calc R U . . .
C28 C 0.28545(12) 0.45975(11) 0.45427(12) 0.0273(3) Uani 1 1 d . . . . .
C29 C 0.20925(17) 0.49171(15) 0.17856(13) 0.0424(4) Uani 1 1 d . . . . .
C30 C 0.1672(3) 0.5791(2) 0.13376(16) 0.0676(7) Uani 1 1 d . . . . .
H30A H 0.223103 0.641272 0.167642 0.101 Uiso 1 1 calc R U . . .
H30B H 0.100247 0.596063 0.146686 0.101 Uiso 1 1 calc R U . . .
H30C H 0.151401 0.555766 0.058299 0.101 Uiso 1 1 calc R U . . .
C31 C 0.3149(2) 0.4649(2) 0.15896(18) 0.0663(7) Uani 1 1 d . . . . .
H31A H 0.370411 0.527433 0.192066 0.099 Uiso 1 1 calc R U . . .
H31B H 0.299316 0.440446 0.083547 0.099 Uiso 1 1 calc R U . . .
H31C H 0.342205 0.409934 0.188817 0.099 Uiso 1 1 calc R U . . .
C32 C 0.1197(2) 0.3932(2) 0.11987(18) 0.0713(7) Uani 1 1 d . . . . .
H32A H 0.052139 0.409311 0.131908 0.107 Uiso 1 1 calc R U . . .
H32B H 0.145245 0.335560 0.146085 0.107 Uiso 1 1 calc R U . . .
H32C H 0.105562 0.372925 0.044775 0.107 Uiso 1 1 calc R U . . .
C33 C 0.31657(14) 0.37433(12) 0.50666(13) 0.0321(3) Uani 1 1 d . . . . .
C34 C 0.3101(2) 0.26804(14) 0.42580(17) 0.0512(5) Uani 1 1 d . . . . .
H34A H 0.359476 0.275162 0.389205 0.077 Uiso 1 1 calc R U . . .
H34B H 0.234894 0.245389 0.375152 0.077 Uiso 1 1 calc R U . . .
H34C H 0.331775 0.216066 0.461707 0.077 Uiso 1 1 calc R U . . .
C35 C 0.23722(19) 0.35915(16) 0.56194(18) 0.0490(5) Uani 1 1 d . . . . .
H35A H 0.162156 0.339203 0.510672 0.074 Uiso 1 1 calc R U . . .
H35B H 0.242141 0.424637 0.616312 0.074 Uiso 1 1 calc R U . . .
H35C H 0.257114 0.303997 0.593865 0.074 Uiso 1 1 calc R U . . .
C36 C 0.43528(17) 0.40725(17) 0.5871(2) 0.0580(6) Uani 1 1 d . . . . .
H36A H 0.485668 0.411176 0.550708 0.087 Uiso 1 1 calc R U . . .
H36B H 0.454071 0.355600 0.623895 0.087 Uiso 1 1 calc R U . . .
H36C H 0.441274 0.475828 0.637657 0.087 Uiso 1 1 calc R U . . .
C37 C 0.23078(12) 0.82742(11) 0.50041(11) 0.0262(3) Uani 1 1 d . . . . .
C38 C 0.31154(14) 0.88834(13) 0.48776(14) 0.0347(3) Uani 1 1 d . . . . .
C39 C 0.28295(17) 0.97590(14) 0.45595(15) 0.0428(4) Uani 1 1 d . . . . .
H39A H 0.336742 1.018662 0.448460 0.051 Uiso 1 1 calc R U . . .
C40 C 0.17767(17) 1.00136(14) 0.43518(15) 0.0433(4) Uani 1 1 d . . . . .
H40A H 0.160041 1.061143 0.414128 0.052 Uiso 1 1 calc R U . . .
C41 C 0.09826(15) 0.93883(14) 0.44539(14) 0.0387(4) Uani 1 1 d . . . . .
H41A H 0.025775 0.955119 0.428787 0.046 Uiso 1 1 calc R U . . .
C42 C 0.12325(13) 0.85187(13) 0.47986(12) 0.0314(3) Uani 1 1 d . . . . .
C43 C 0.42626(16) 0.85982(18) 0.5055(2) 0.0559(5) Uani 1 1 d . . . . .
H43A H 0.458073 0.887209 0.463542 0.084 Uiso 1 1 calc R U . . .
H43B H 0.422413 0.783618 0.484697 0.084 Uiso 1 1 calc R U . . .
H43C H 0.472122 0.890266 0.579705 0.084 Uiso 1 1 calc R U . . .
C44 C 0.03693(15) 0.78853(17) 0.49630(18) 0.0484(5) Uani 1 1 d . . . . .
H44A H -0.035226 0.806746 0.463394 0.073 Uiso 1 1 calc R U . . .
H44B H 0.053120 0.804024 0.571385 0.073 Uiso 1 1 calc R U . . .
H44C H 0.037121 0.713875 0.464731 0.073 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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O1 Fe1 O2 167.81(5) . .
O1 Fe1 N1 82.73(5) . .
O2 Fe1 N1 93.24(5) . .
O1 Fe1 N2 94.14(5) . .
O2 Fe1 N2 82.65(5) . .
N1 Fe1 N2 145.56(6) . .
O1 Fe1 I1 94.47(4) . .
O2 Fe1 I1 97.71(4) . .
N1 Fe1 I1 106.41(4) . .
N2 Fe1 I1 108.03(4) . .
C1 O1 Fe1 114.37(10) . .
C23 O2 Fe1 115.05(10) . .
C2 N1 C15 119.07(13) . .
C2 N1 Fe1 113.46(10) . .
C15 N1 Fe1 127.44(10) . .
C24 N2 C37 119.07(12) . .
C24 N2 Fe1 113.94(10) . .
C37 N2 Fe1 126.99(9) . .
O1 C1 C6 124.19(14) . .
O1 C1 C2 115.37(13) . .
C6 C1 C2 120.44(14) . .
N1 C2 C3 126.92(15) . .
N1 C2 C1 112.43(13) . .
C3 C2 C1 120.65(14) . .
C4 C3 C2 119.15(16) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C3 C4 C5 119.04(15) . .
C3 C4 C7 119.50(16) . .
C5 C4 C7 121.24(15) . .
C6 C5 C4 124.84(15) . .
C6 C5 H5A 117.6 . .
C4 C5 H5A 117.6 . .
C5 C6 C1 115.76(15) . .
C5 C6 C11 123.81(14) . .
C1 C6 C11 120.39(14) . .
C8 C7 C10 109.5(2) . .
C8 C7 C4 110.95(18) . .
C10 C7 C4 112.40(18) . .
C8 C7 C9 108.0(2) . .
C10 C7 C9 109.0(2) . .
C4 C7 C9 106.87(19) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C14 C11 C6 109.24(16) . .
C14 C11 C12 108.28(17) . .
C6 C11 C12 111.64(15) . .
C14 C11 C13 110.81(19) . .
C6 C11 C13 109.34(16) . .
C12 C11 C13 107.52(16) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C20 C15 C16 121.48(15) . .
C20 C15 N1 117.92(15) . .
C16 C15 N1 120.59(15) . .
C17 C16 C15 117.78(18) . .
C17 C16 C21 120.53(19) . .
C15 C16 C21 121.68(17) . .
C18 C17 C16 121.41(19) . .
C18 C17 H17A 119.3 . .
C16 C17 H17A 119.3 . .
C19 C18 C17 119.89(18) . .
C19 C18 H18A 120.1 . .
C17 C18 H18A 120.1 . .
C18 C19 C20 121.19(19) . .
C18 C19 H19A 119.4 . .
C20 C19 H19A 119.4 . .
C19 C20 C15 118.24(18) . .
C19 C20 C22 120.59(18) . .
C15 C20 C22 121.17(16) . .
C16 C21 H21A 109.5 . .
C16 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C16 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O2 C23 C28 123.79(14) . .
O2 C23 C24 115.57(13) . .
C28 C23 C24 120.65(13) . .
N2 C24 C25 126.82(14) . .
N2 C24 C23 112.28(13) . .
C25 C24 C23 120.89(13) . .
C26 C25 C24 118.74(15) . .
C26 C25 H25A 120.6 . .
C24 C25 H25A 120.6 . .
C25 C26 C27 119.06(14) . .
C25 C26 C29 122.39(15) . .
C27 C26 C29 118.53(14) . .
C28 C27 C26 125.05(14) . .
C28 C27 H27A 117.5 . .
C26 C27 H27A 117.5 . .
C27 C28 C23 115.51(14) . .
C27 C28 C33 123.85(13) . .
C23 C28 C33 120.64(13) . .
C30 C29 C31 109.8(2) . .
C30 C29 C26 112.26(15) . .
C31 C29 C26 108.83(16) . .
C30 C29 C32 107.79(19) . .
C31 C29 C32 108.76(19) . .
C26 C29 C32 109.38(17) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 C28 111.56(14) . .
C34 C33 C35 107.51(15) . .
C28 C33 C35 110.29(14) . .
C34 C33 C36 108.53(16) . .
C28 C33 C36 108.97(14) . .
C35 C33 C36 109.97(17) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C38 C37 C42 121.39(14) . .
C38 C37 N2 120.11(14) . .
C42 C37 N2 118.49(13) . .
C39 C38 C37 118.14(16) . .
C39 C38 C43 120.22(16) . .
C37 C38 C43 121.62(16) . .
C40 C39 C38 121.44(17) . .
C40 C39 H39A 119.3 . .
C38 C39 H39A 119.3 . .
C39 C40 C41 119.64(17) . .
C39 C40 H40A 120.2 . .
C41 C40 H40A 120.2 . .
C40 C41 C42 121.27(16) . .
C40 C41 H41A 119.4 . .
C42 C41 H41A 119.4 . .
C41 C42 C37 118.06(15) . .
C41 C42 C44 120.28(16) . .
C37 C42 C44 121.64(15) . .
C38 C43 H43A 109.5 . .
C38 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C38 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.8817(11) .
Fe1 O2 1.8829(11) .
Fe1 N1 1.9123(13) .
Fe1 N2 1.9132(13) .
Fe1 I1 2.5767(3) .
O1 C1 1.3031(18) .
O2 C23 1.3027(18) .
N1 C2 1.3494(19) .
N1 C15 1.439(2) .
N2 C24 1.3526(18) .
N2 C37 1.4365(19) .
C1 C6 1.425(2) .
C1 C2 1.431(2) .
C2 C3 1.415(2) .
C3 C4 1.369(2) .
C3 H3A 0.9400 .
C4 C5 1.422(3) .
C4 C7 1.540(2) .
C5 C6 1.378(2) .
C5 H5A 0.9400 .
C6 C11 1.531(2) .
C7 C8 1.506(3) .
C7 C10 1.525(3) .
C7 C9 1.540(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 H8C 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 H9C 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C10 H10C 0.9700 .
C11 C14 1.530(3) .
C11 C12 1.532(2) .
C11 C13 1.542(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 H12C 0.9700 .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C13 H13C 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C14 H14C 0.9700 .
C15 C20 1.391(2) .
C15 C16 1.394(2) .
C16 C17 1.393(3) .
C16 C21 1.509(3) .
C17 C18 1.370(3) .
C17 H17A 0.9400 .
C18 C19 1.366(3) .
C18 H18A 0.9400 .
C19 C20 1.391(3) .
C19 H19A 0.9400 .
C20 C22 1.506(3) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C21 H21C 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 H22C 0.9700 .
C23 C28 1.428(2) .
C23 C24 1.430(2) .
C24 C25 1.419(2) .
C25 C26 1.375(2) .
C25 H25A 0.9400 .
C26 C27 1.426(2) .
C26 C29 1.533(2) .
C27 C28 1.378(2) .
C27 H27A 0.9400 .
C28 C33 1.528(2) .
C29 C30 1.517(3) .
C29 C31 1.526(3) .
C29 C32 1.545(3) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C30 H30C 0.9700 .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C31 H31C 0.9700 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C32 H32C 0.9700 .
C33 C34 1.528(2) .
C33 C35 1.531(2) .
C33 C36 1.532(3) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 H34C 0.9700 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C35 H35C 0.9700 .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C36 H36C 0.9700 .
C37 C38 1.396(2) .
C37 C42 1.398(2) .
C38 C39 1.390(2) .
C38 C43 1.507(2) .
C39 C40 1.375(3) .
C39 H39A 0.9400 .
C40 C41 1.376(3) .
C40 H40A 0.9400 .
C41 C42 1.393(2) .
C41 H41A 0.9400 .
C42 C44 1.501(2) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 H43C 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 H44C 0.9700 .
