#------------------------------------------------------------------------------
#$Date: 2021-11-17 11:19:31 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270719 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565289.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_1565289
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                106.088(2)
_cell_angle_beta                 110.111(2)
_cell_angle_gamma                92.070(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8492(3)
_cell_length_b                   13.2254(3)
_cell_length_c                   14.1086(3)
_cell_measurement_reflns_used    16395
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.577
_cell_measurement_theta_min      3.242
_cell_volume                     2140.14(9)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_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  0.0278
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_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            36934
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         3.082
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.109
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.690
_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    1.287
_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         0.862
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         10321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0246
_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)+(0.0277P)²+0.6741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0610
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9153
_reflns_number_total             10321
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-503-119402.cif
_cod_data_source_block           feisqi
_cod_database_code               1565289
_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   0.587
_shelx_estimated_absorpt_t_max   0.825
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 0.29757(2) 0.73868(2) 0.67589(2) 0.01148(5) Uani 1 1 d . . . . .
I1 I 0.51202(2) 0.79114(2) 0.76531(2) 0.02081(4) Uani 1 1 d . . . . .
O1 O 0.27019(9) 0.87714(8) 0.72729(8) 0.0140(2) Uani 1 1 d . . . . .
O2 O 0.29568(9) 0.59397(8) 0.61515(8) 0.0142(2) Uani 1 1 d . . . . .
N1 N 0.24887(11) 0.71501(10) 0.78075(10) 0.0131(3) Uani 1 1 d . . . . .
N2 N 0.25666(11) 0.74108(10) 0.53448(10) 0.0118(2) Uani 1 1 d . . . . .
C1 C 0.25277(13) 0.89672(12) 0.81641(12) 0.0131(3) Uani 1 1 d . . . . .
C2 C 0.23474(13) 0.80504(12) 0.84669(12) 0.0141(3) Uani 1 1 d . . . . .
C3 C 0.20771(14) 0.81404(13) 0.93718(13) 0.0173(3) Uani 1 1 d . . . . .
H3A H 0.191675 0.752400 0.954686 0.021 Uiso 1 1 calc R U . . .
C4 C 0.20491(14) 0.91367(13) 0.99979(13) 0.0176(3) Uani 1 1 d . . . . .
C5 C 0.22807(14) 1.00422(13) 0.97038(12) 0.0173(3) Uani 1 1 d . . . . .
H5A H 0.226552 1.072254 1.015046 0.021 Uiso 1 1 calc R U . . .
C6 C 0.25256(13) 1.00015(12) 0.88160(12) 0.0148(3) Uani 1 1 d . . . . .
C7 C 0.18695(16) 0.92509(13) 1.10396(13) 0.0210(4) Uani 1 1 d . . . . .
C8 C 0.08571(17) 0.84725(15) 1.08576(15) 0.0281(4) Uani 1 1 d . . . . .
H8A H 0.018345 0.862033 1.035262 0.042 Uiso 1 1 calc R U . . .
H8B H 0.075871 0.855660 1.153261 0.042 Uiso 1 1 calc R U . . .
H8C H 0.098117 0.774233 1.057105 0.042 Uiso 1 1 calc R U . . .
C9 C 0.29309(18) 0.89944(17) 1.18090(14) 0.0309(4) Uani 1 1 d . . . . .
H9A H 0.305796 0.827360 1.149223 0.046 Uiso 1 1 calc R U . . .
H9B H 0.283343 0.904025 1.247800 0.046 Uiso 1 1 calc R U . . .
H9C H 0.357671 0.950616 1.194626 0.046 Uiso 1 1 calc R U . . .
C10 C 0.1680(2) 1.03790(15) 1.15556(16) 0.0325(5) Uani 1 1 d . . . . .
H10A H 0.102504 1.056453 1.106128 0.049 Uiso 1 1 calc R U . . .
H10B H 0.234209 1.088652 1.172772 0.049 Uiso 1 1 calc R U . . .
H10C H 0.155055 1.040519 1.220684 0.049 Uiso 1 1 calc R U . . .
C11 C 0.28249(15) 1.09891(12) 0.85471(12) 0.0172(3) Uani 1 1 d . . . . .
C12 C 0.27918(16) 1.20125(13) 0.93665(13) 0.0221(4) Uani 1 1 d . . . . .
H12A H 0.203470 1.201890 0.938028 0.033 Uiso 1 1 calc R U . . .
H12B H 0.299528 1.262846 0.917481 0.033 Uiso 1 1 calc R U . . .
H12C H 0.332434 1.204573 1.006932 0.033 Uiso 1 1 calc R U . . .
C13 C 0.19780(18) 1.09702(14) 0.74573(13) 0.0265(4) Uani 1 1 d . . . . .
H13A H 0.122191 1.095260 0.747505 0.040 Uiso 1 1 calc R U . . .
H13B H 0.200510 1.033678 0.691060 0.040 Uiso 1 1 calc R U . . .
H13C H 0.216834 1.160934 0.729312 0.040 Uiso 1 1 calc R U . . .
C14 C 0.40159(16) 1.10098(14) 0.85323(16) 0.0264(4) Uani 1 1 d . . . . .
H14A H 0.454586 1.101794 0.922765 0.040 Uiso 1 1 calc R U . . .
H14B H 0.421650 1.164865 0.837295 0.040 Uiso 1 1 calc R U . . .
H14C H 0.404468 1.037591 0.798702 0.040 Uiso 1 1 calc R U . . .
C15 C 0.22241(13) 0.61475(12) 0.79408(12) 0.0130(3) Uani 1 1 d . . . . .
C16 C 0.30388(14) 0.57394(13) 0.86307(13) 0.0182(3) Uani 1 1 d . . . . .
C17 C 0.27341(15) 0.47595(13) 0.87154(14) 0.0210(3) Uani 1 1 d . . . . .
H17A H 0.327541 0.446234 0.917017 0.025 Uiso 1 1 calc R U . . .
C18 C 0.16663(15) 0.42059(13) 0.81567(14) 0.0205(3) Uani 1 1 d . . . . .
H18A H 0.147579 0.354065 0.823437 0.025 Uiso 1 1 calc R U . . .
C19 C 0.08732(15) 0.46257(13) 0.74815(14) 0.0198(3) Uani 1 1 d . . . . .
H19A H 0.013713 0.424576 0.709988 0.024 Uiso 1 1 calc R U . . .
C20 C 0.11410(14) 0.55948(13) 0.73559(13) 0.0165(3) Uani 1 1 d . . . . .
C21 C 0.41989(16) 0.63405(16) 0.92635(16) 0.0317(4) Uani 1 1 d . . . . .
H21A H 0.459424 0.600804 0.979996 0.048 Uiso 1 1 calc R U . . .
H21B H 0.415126 0.707921 0.961421 0.048 Uiso 1 1 calc R U . . .
H21C H 0.460802 0.632622 0.878905 0.048 Uiso 1 1 calc R U . . .
C22 C 0.02891(15) 0.60260(16) 0.65893(16) 0.0281(4) Uani 1 1 d . . . . .
H22A H -0.042552 0.554931 0.627525 0.042 Uiso 1 1 calc R U . . .
H22B H 0.055288 0.607497 0.602699 0.042 Uiso 1 1 calc R U . . .
H22C H 0.018521 0.673434 0.696669 0.042 Uiso 1 1 calc R U . . .
C23 C 0.27988(12) 0.56497(12) 0.51434(12) 0.0118(3) Uani 1 1 d . . . . .
C24 C 0.25365(12) 0.64601(12) 0.46433(12) 0.0120(3) Uani 1 1 d . . . . .
C25 C 0.22803(13) 0.62317(12) 0.35409(12) 0.0132(3) Uani 1 1 d . . . . .
H25A H 0.208019 0.676721 0.320819 0.016 Uiso 1 1 calc R U . . .
C26 C 0.23251(13) 0.52231(12) 0.29578(12) 0.0139(3) Uani 1 1 d . . . . .
C27 C 0.26425(13) 0.44412(12) 0.34920(12) 0.0141(3) Uani 1 1 d . . . . .
H27A H 0.270200 0.375792 0.308228 0.017 Uiso 1 1 calc R U . . .
C28 C 0.28667(12) 0.46065(11) 0.45510(12) 0.0117(3) Uani 1 1 d . . . . .
C29 C 0.20671(14) 0.49023(13) 0.17629(12) 0.0173(3) Uani 1 1 d . . . . .
C30 C 0.16473(17) 0.57877(14) 0.12930(13) 0.0254(4) Uani 1 1 d . . . . .
H30A H 0.221798 0.642096 0.164012 0.038 Uiso 1 1 calc R U . . .
H30B H 0.095572 0.596020 0.140725 0.038 Uiso 1 1 calc R U . . .
H30C H 0.149870 0.555009 0.053023 0.038 Uiso 1 1 calc R U . . .
C31 C 0.31391(16) 0.46295(15) 0.15584(14) 0.0248(4) Uani 1 1 d . . . . .
H31A H 0.370469 0.526633 0.188163 0.037 Uiso 1 1 calc R U . . .
H31B H 0.296941 0.437524 0.079215 0.037 Uiso 1 1 calc R U . . .
H31C H 0.342687 0.407297 0.187100 0.037 Uiso 1 1 calc R U . . .
C32 C 0.11575(17) 0.39198(15) 0.11911(14) 0.0271(4) Uani 1 1 d . . . . .
H32A H 0.047986 0.408327 0.133765 0.041 Uiso 1 1 calc R U . . .
H32B H 0.142891 0.332507 0.144645 0.041 Uiso 1 1 calc R U . . .
H32C H 0.098442 0.372494 0.042496 0.041 Uiso 1 1 calc R U . . .
C33 C 0.31936(13) 0.37533(12) 0.50996(12) 0.0135(3) Uani 1 1 d . . . . .
C34 C 0.31488(16) 0.26809(13) 0.43042(14) 0.0213(4) Uani 1 1 d . . . . .
H34A H 0.366912 0.275554 0.394921 0.032 Uiso 1 1 calc R U . . .
H34B H 0.238623 0.244698 0.377476 0.032 Uiso 1 1 calc R U . . .
H34C H 0.336234 0.215340 0.467913 0.032 Uiso 1 1 calc R U . . .
C35 C 0.23744(15) 0.35906(13) 0.56430(14) 0.0198(3) Uani 1 1 d . . . . .
H35A H 0.160868 0.339549 0.511519 0.030 Uiso 1 1 calc R U . . .
H35B H 0.242321 0.425176 0.619525 0.030 Uiso 1 1 calc R U . . .
H35C H 0.256997 0.302115 0.596423 0.030 Uiso 1 1 calc R U . . .
C36 C 0.43878(14) 0.41007(14) 0.59254(15) 0.0231(4) Uani 1 1 d . . . . .
H36A H 0.490832 0.417690 0.557104 0.035 Uiso 1 1 calc R U . . .
H36B H 0.459403 0.356375 0.628937 0.035 Uiso 1 1 calc R U . . .
H36C H 0.442517 0.478383 0.644416 0.035 Uiso 1 1 calc R U . . .
C37 C 0.22961(13) 0.83060(11) 0.49688(11) 0.0116(3) Uani 1 1 d . . . . .
C38 C 0.31152(13) 0.89002(12) 0.48144(12) 0.0134(3) Uani 1 1 d . . . . .
C39 C 0.28297(14) 0.97893(13) 0.44920(13) 0.0172(3) Uani 1 1 d . . . . .
H39A H 0.337811 1.021438 0.440111 0.021 Uiso 1 1 calc R U . . .
C40 C 0.17688(14) 1.00682(13) 0.43010(13) 0.0173(3) Uani 1 1 d . . . . .
H40A H 0.159294 1.068111 0.408593 0.021 Uiso 1 1 calc R U . . .
C41 C 0.09619(14) 0.94479(13) 0.44251(12) 0.0158(3) Uani 1 1 d . . . . .
H41A H 0.022468 0.962588 0.426886 0.019 Uiso 1 1 calc R U . . .
C42 C 0.12142(13) 0.85694(12) 0.47747(12) 0.0130(3) Uani 1 1 d . . . . .
C43 C 0.42659(14) 0.85917(14) 0.49780(15) 0.0221(4) Uani 1 1 d . . . . .
H43A H 0.462314 0.893912 0.461528 0.033 Uiso 1 1 calc R U . . .
H43B H 0.420354 0.781816 0.468670 0.033 Uiso 1 1 calc R U . . .
H43C H 0.471997 0.881708 0.573864 0.033 Uiso 1 1 calc R U . . .
C44 C 0.03423(14) 0.79399(13) 0.49555(14) 0.0196(3) Uani 1 1 d . . . . .
H44A H -0.039145 0.815125 0.464761 0.029 Uiso 1 1 calc R U . . .
H44B H 0.053352 0.807840 0.571926 0.029 Uiso 1 1 calc R U . . .
H44C H 0.031644 0.717965 0.461741 0.029 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
O2 Fe1 O1 169.20(5) . .
O2 Fe1 N1 92.59(5) . .
O1 Fe1 N1 83.41(5) . .
O2 Fe1 N2 83.42(5) . .
O1 Fe1 N2 94.43(5) . .
N1 Fe1 N2 146.88(6) . .
O2 Fe1 I1 97.51(4) . .
O1 Fe1 I1 93.23(4) . .
N1 Fe1 I1 105.91(4) . .
N2 Fe1 I1 107.21(4) . .
C1 O1 Fe1 114.14(9) . .
C23 O2 Fe1 114.96(9) . .
C2 N1 C15 118.79(12) . .
C2 N1 Fe1 113.71(10) . .
C15 N1 Fe1 127.45(10) . .
C24 N2 C37 119.22(12) . .
C24 N2 Fe1 113.89(10) . .
C37 N2 Fe1 126.89(9) . .
O1 C1 C6 124.38(13) . .
O1 C1 C2 115.05(13) . .
C6 C1 C2 120.56(13) . .
N1 C2 C3 126.92(14) . .
N1 C2 C1 112.16(13) . .
C3 C2 C1 120.91(14) . .
C4 C3 C2 118.93(15) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
C3 C4 C5 118.98(14) . .
C3 C4 C7 119.24(14) . .
C5 C4 C7 121.57(14) . .
C6 C5 C4 124.66(14) . .
C6 C5 H5A 117.7 . .
C4 C5 H5A 117.7 . .
C5 C6 C1 115.80(14) . .
C5 C6 C11 123.55(14) . .
C1 C6 C11 120.61(13) . .
C8 C7 C4 110.78(14) . .
C8 C7 C10 107.98(15) . .
C4 C7 C10 112.68(14) . .
C8 C7 C9 109.25(15) . .
C4 C7 C9 107.47(14) . .
C10 C7 C9 108.62(16) . .
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 . .
C6 C11 C12 111.61(13) . .
C6 C11 C14 109.20(13) . .
C12 C11 C14 108.25(14) . .
C6 C11 C13 109.83(14) . .
C12 C11 C13 107.70(13) . .
C14 C11 C13 110.23(15) . .
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 121.65(14) . .
C20 C15 N1 117.94(14) . .
C16 C15 N1 120.40(14) . .
C17 C16 C15 117.62(16) . .
C17 C16 C21 120.95(15) . .
C15 C16 C21 121.43(15) . .
C18 C17 C16 121.76(16) . .
C18 C17 H17A 119.1 . .
C16 C17 H17A 119.1 . .
C17 C18 C19 119.64(15) . .
C17 C18 H18A 120.2 . .
C19 C18 H18A 120.2 . .
C18 C19 C20 120.83(16) . .
C18 C19 H19A 119.6 . .
C20 C19 H19A 119.6 . .
C19 C20 C15 118.48(15) . .
C19 C20 C22 120.56(16) . .
C15 C20 C22 120.94(14) . .
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 124.10(13) . .
O2 C23 C24 115.31(13) . .
C28 C23 C24 120.59(13) . .
N2 C24 C25 127.15(14) . .
N2 C24 C23 111.99(13) . .
C25 C24 C23 120.86(13) . .
C26 C25 C24 119.00(14) . .
C26 C25 H25A 120.5 . .
C24 C25 H25A 120.5 . .
C25 C26 C27 118.76(14) . .
C25 C26 C29 122.77(14) . .
C27 C26 C29 118.47(13) . .
C28 C27 C26 124.84(14) . .
C28 C27 H27A 117.6 . .
C26 C27 H27A 117.6 . .
C27 C28 C23 115.84(13) . .
C27 C28 C33 123.76(13) . .
C23 C28 C33 120.39(13) . .
C30 C29 C26 112.29(13) . .
C30 C29 C31 108.69(14) . .
C26 C29 C31 108.92(13) . .
C30 C29 C32 107.99(15) . .
C26 C29 C32 109.71(13) . .
C31 C29 C32 109.19(14) . .
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 111.47(13) . .
C34 C33 C36 108.71(13) . .
C28 C33 C36 109.24(13) . .
C34 C33 C35 107.42(13) . .
C28 C33 C35 110.08(12) . .
C36 C33 C35 109.89(14) . .
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 . .
C42 C37 C38 121.62(13) . .
C42 C37 N2 118.60(13) . .
C38 C37 N2 119.77(13) . .
C39 C38 C37 117.80(14) . .
C39 C38 C43 120.44(14) . .
C37 C38 C43 121.76(14) . .
C40 C39 C38 121.58(15) . .
C40 C39 H39A 119.2 . .
C38 C39 H39A 119.2 . .
C39 C40 C41 119.55(14) . .
C39 C40 H40A 120.2 . .
C41 C40 H40A 120.2 . .
C40 C41 C42 121.05(15) . .
C40 C41 H41A 119.5 . .
C42 C41 H41A 119.5 . .
C41 C42 C37 118.33(14) . .
C41 C42 C44 120.15(14) . .
C37 C42 C44 121.51(14) . .
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 O2 1.8631(11) .
Fe1 O1 1.8680(10) .
Fe1 N1 1.8859(13) .
Fe1 N2 1.8903(13) .
Fe1 I1 2.5792(3) .
O1 C1 1.3096(18) .
O2 C23 1.3057(18) .
N1 C2 1.3543(19) .
N1 C15 1.4349(19) .
N2 C24 1.3574(19) .
N2 C37 1.4335(18) .
C1 C6 1.422(2) .
C1 C2 1.429(2) .
C2 C3 1.410(2) .
C3 C4 1.378(2) .
C3 H3A 0.9500 .
C4 C5 1.425(2) .
C4 C7 1.533(2) .
C5 C6 1.381(2) .
C5 H5A 0.9500 .
C6 C11 1.529(2) .
C7 C8 1.531(3) .
C7 C10 1.537(2) .
C7 C9 1.540(3) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.530(2) .
C11 C14 1.537(2) .
C11 C13 1.541(2) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C20 1.398(2) .
C15 C16 1.402(2) .
C16 C17 1.389(2) .
C16 C21 1.502(3) .
C17 C18 1.380(3) .
C17 H17A 0.9500 .
C18 C19 1.386(2) .
C18 H18A 0.9500 .
C19 C20 1.389(2) .
C19 H19A 0.9500 .
C20 C22 1.505(2) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C28 1.425(2) .
C23 C24 1.429(2) .
C24 C25 1.414(2) .
C25 C26 1.374(2) .
C25 H25A 0.9500 .
C26 C27 1.433(2) .
C26 C29 1.530(2) .
C27 C28 1.372(2) .
C27 H27A 0.9500 .
C28 C33 1.531(2) .
C29 C30 1.527(2) .
C29 C31 1.537(2) .
C29 C32 1.538(2) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.530(2) .
C33 C36 1.532(2) .
C33 C35 1.540(2) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C42 1.398(2) .
C37 C38 1.402(2) .
C38 C39 1.392(2) .
C38 C43 1.506(2) .
C39 C40 1.380(2) .
C39 H39A 0.9500 .
C40 C41 1.386(2) .
C40 H40A 0.9500 .
C41 C42 1.390(2) .
C41 H41A 0.9500 .
C42 C44 1.503(2) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
