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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/1/56/52/1565291.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_1565291
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 N5 O2'
_chemical_formula_weight         744.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 104.7149(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1502(8)
_cell_length_b                   23.8084(15)
_cell_length_c                   13.8540(9)
_cell_measurement_reflns_used    9599
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.75
_cell_measurement_theta_min      3.16
_cell_volume                     4195.2(5)
_computing_data_collection       APEX3
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            57665
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_min         2.288
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.9012
_exptl_absorpt_correction_T_min  0.8069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       prism
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         12222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0359
_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)+(0.0434P)²+2.2063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0927
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10556
_reflns_number_total             12222
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-503-119402.cif
_cod_data_source_block           isqfennn_100
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565291
_shelx_shelxl_version_number     2014/7
_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   0.860
_shelx_estimated_absorpt_t_max   0.903
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.29620(2) 0.35363(2) 0.41068(2) 0.01158(5) Uani 1 1 d . . . . .
O1 O 0.15491(6) 0.37002(4) 0.35319(6) 0.01391(16) Uani 1 1 d . . . . .
O2 O 0.44026(6) 0.34871(4) 0.47009(6) 0.01386(16) Uani 1 1 d . . . . .
N1 N 0.31554(7) 0.38667(4) 0.29203(7) 0.01244(18) Uani 1 1 d . . . . .
N2 N 0.28896(7) 0.37062(4) 0.54208(7) 0.01118(17) Uani 1 1 d . . . . .
C1 C 0.13462(8) 0.38107(5) 0.25784(8) 0.0120(2) Uani 1 1 d . . . . .
C2 C 0.22474(8) 0.39368(5) 0.22103(8) 0.0121(2) Uani 1 1 d . . . . .
C3 C 0.21283(9) 0.41009(5) 0.12084(9) 0.0144(2) Uani 1 1 d . . . . .
H3A H 0.2724 0.4207 0.0981 0.017 Uiso 1 1 calc R U . . .
C4 C 0.11414(9) 0.41054(5) 0.05641(8) 0.0133(2) Uani 1 1 d . . . . .
C5 C 0.02612(9) 0.39488(5) 0.09384(8) 0.0136(2) Uani 1 1 d . . . . .
H5A H -0.0413 0.3945 0.0481 0.016 Uiso 1 1 calc R U . . .
C6 C 0.03237(8) 0.38029(5) 0.19174(8) 0.0122(2) Uani 1 1 d . . . . .
C7 C 0.10086(9) 0.42246(5) -0.05490(9) 0.0158(2) Uani 1 1 d . . . . .
C8 C 0.13227(11) 0.36859(6) -0.10200(10) 0.0229(3) Uani 1 1 d . . . . .
H8A H 0.2039 0.3577 -0.0665 0.034 Uiso 1 1 calc R U . . .
H8B H 0.1294 0.3756 -0.1723 0.034 Uiso 1 1 calc R U . . .
H8C H 0.0835 0.3382 -0.0971 0.034 Uiso 1 1 calc R U . . .
C9 C 0.17245(11) 0.47105(6) -0.06951(10) 0.0219(3) Uani 1 1 d . . . . .
H9A H 0.2460 0.4611 -0.0393 0.033 Uiso 1 1 calc R U . . .
H9B H 0.1543 0.5050 -0.0375 0.033 Uiso 1 1 calc R U . . .
H9C H 0.1627 0.4780 -0.1410 0.033 Uiso 1 1 calc R U . . .
C10 C -0.01257(10) 0.43798(6) -0.10959(9) 0.0212(2) Uani 1 1 d . . . . .
H10A H -0.0351 0.4706 -0.0771 0.032 Uiso 1 1 calc R U . . .
H10B H -0.0591 0.4061 -0.1072 0.032 Uiso 1 1 calc R U . . .
H10C H -0.0158 0.4471 -0.1793 0.032 Uiso 1 1 calc R U . . .
C11 C -0.06190(9) 0.36109(5) 0.22921(9) 0.0147(2) Uani 1 1 d . . . . .
C12 C -0.16369(9) 0.36197(6) 0.14570(10) 0.0202(2) Uani 1 1 d . . . . .
H12A H -0.1788 0.4005 0.1216 0.030 Uiso 1 1 calc R U . . .
H12B H -0.2218 0.3480 0.1714 0.030 Uiso 1 1 calc R U . . .
H12C H -0.1556 0.3380 0.0906 0.030 Uiso 1 1 calc R U . . .
C13 C -0.04287(10) 0.30052(6) 0.26826(11) 0.0249(3) Uani 1 1 d . . . . .
H13A H -0.1033 0.2878 0.2918 0.037 Uiso 1 1 calc R U . . .
H13B H 0.0207 0.2993 0.3235 0.037 Uiso 1 1 calc R U . . .
H13C H -0.0339 0.2759 0.2144 0.037 Uiso 1 1 calc R U . . .
C14 C -0.07642(10) 0.40027(6) 0.31298(10) 0.0225(3) Uani 1 1 d . . . . .
H14A H -0.0867 0.4389 0.2879 0.034 Uiso 1 1 calc R U . . .
H14B H -0.0138 0.3986 0.3691 0.034 Uiso 1 1 calc R U . . .
H14C H -0.1381 0.3883 0.3353 0.034 Uiso 1 1 calc R U . . .
C15 C 0.41356(8) 0.40109(5) 0.27121(8) 0.0126(2) Uani 1 1 d . . . . .
C16 C 0.46754(9) 0.36113(5) 0.22970(9) 0.0174(2) Uani 1 1 d . . . . .
C17 C 0.56448(10) 0.37633(6) 0.21417(10) 0.0205(2) Uani 1 1 d . . . . .
H17A H 0.6031 0.3496 0.1870 0.025 Uiso 1 1 calc R U . . .
C18 C 0.60567(9) 0.42951(6) 0.23746(10) 0.0203(2) Uani 1 1 d . . . . .
H18A H 0.6713 0.4393 0.2253 0.024 Uiso 1 1 calc R U . . .
C19 C 0.55042(10) 0.46841(6) 0.27865(10) 0.0205(2) Uani 1 1 d . . . . .
H19A H 0.5786 0.5050 0.2942 0.025 Uiso 1 1 calc R U . . .
C20 C 0.45436(9) 0.45473(5) 0.29756(10) 0.0174(2) Uani 1 1 d . . . . .
C21 C 0.42334(12) 0.30328(6) 0.20310(13) 0.0311(3) Uani 1 1 d . . . . .
H21A H 0.4568 0.2863 0.1545 0.047 Uiso 1 1 calc R U . . .
H21B H 0.3473 0.3059 0.1741 0.047 Uiso 1 1 calc R U . . .
H21C H 0.4371 0.2800 0.2633 0.047 Uiso 1 1 calc R U . . .
C22 C 0.39707(12) 0.49622(6) 0.34642(14) 0.0318(3) Uani 1 1 d . . . . .
H22A H 0.4366 0.5315 0.3581 0.048 Uiso 1 1 calc R U . . .
H22B H 0.3904 0.4810 0.4102 0.048 Uiso 1 1 calc R U . . .
H22C H 0.3269 0.5032 0.3027 0.048 Uiso 1 1 calc R U . . .
C23 C 0.46662(8) 0.35343(5) 0.56739(8) 0.01179(19) Uani 1 1 d . . . . .
C24 C 0.38234(8) 0.36755(5) 0.61127(8) 0.01143(19) Uani 1 1 d . . . . .
C25 C 0.40112(9) 0.37712(5) 0.71529(8) 0.0134(2) Uani 1 1 d . . . . .
H25A H 0.3451 0.3873 0.7436 0.016 Uiso 1 1 calc R U . . .
C26 C 0.50163(9) 0.37139(5) 0.77458(9) 0.0144(2) Uani 1 1 d . . . . .
C27 C 0.58352(9) 0.35444(5) 0.72937(9) 0.0145(2) Uani 1 1 d . . . . .
H27A H 0.6517 0.3489 0.7720 0.017 Uiso 1 1 calc R U . . .
C28 C 0.57065(8) 0.34561(5) 0.62860(9) 0.0124(2) Uani 1 1 d . . . . .
C29 C 0.53097(9) 0.38189(6) 0.88718(9) 0.0182(2) Uani 1 1 d . . . . .
C30 C 0.43790(11) 0.40437(7) 0.92322(10) 0.0274(3) Uani 1 1 d . . . . .
H30A H 0.3806 0.3768 0.9084 0.041 Uiso 1 1 calc R U . . .
H30B H 0.4134 0.4397 0.8889 0.041 Uiso 1 1 calc R U . . .
H30C H 0.4600 0.4109 0.9954 0.041 Uiso 1 1 calc R U . . .
C31 C 0.56809(13) 0.32650(7) 0.94082(10) 0.0287(3) Uani 1 1 d . . . . .
H31A H 0.5100 0.2995 0.9269 0.043 Uiso 1 1 calc R U . . .
H31B H 0.5914 0.3332 1.0129 0.043 Uiso 1 1 calc R U . . .
H31C H 0.6267 0.3114 0.9170 0.043 Uiso 1 1 calc R U . . .
C32 C 0.62013(11) 0.42554(7) 0.91472(11) 0.0285(3) Uani 1 1 d . . . . .
H32A H 0.6827 0.4109 0.8971 0.043 Uiso 1 1 calc R U . . .
H32B H 0.6368 0.4330 0.9866 0.043 Uiso 1 1 calc R U . . .
H32C H 0.5976 0.4604 0.8780 0.043 Uiso 1 1 calc R U . . .
C33 C 0.66080(9) 0.32911(5) 0.58321(9) 0.0143(2) Uani 1 1 d . . . . .
C34 C 0.76448(9) 0.32328(6) 0.66369(10) 0.0205(2) Uani 1 1 d . . . . .
H34A H 0.7572 0.2941 0.7114 0.031 Uiso 1 1 calc R U . . .
H34B H 0.7818 0.3591 0.6987 0.031 Uiso 1 1 calc R U . . .
H34C H 0.8208 0.3129 0.6324 0.031 Uiso 1 1 calc R U . . .
C35 C 0.67541(10) 0.37430(6) 0.50846(10) 0.0216(3) Uani 1 1 d . . . . .
H35A H 0.6109 0.3774 0.4546 0.032 Uiso 1 1 calc R U . . .
H35B H 0.7340 0.3638 0.4804 0.032 Uiso 1 1 calc R U . . .
H35C H 0.6906 0.4105 0.5428 0.032 Uiso 1 1 calc R U . . .
C36 C 0.63647(10) 0.27222(6) 0.52982(11) 0.0249(3) Uani 1 1 d . . . . .
H36A H 0.6269 0.2436 0.5776 0.037 Uiso 1 1 calc R U . . .
H36B H 0.6950 0.2614 0.5019 0.037 Uiso 1 1 calc R U . . .
H36C H 0.5720 0.2754 0.4759 0.037 Uiso 1 1 calc R U . . .
C37 C 0.19449(8) 0.38176(5) 0.57235(8) 0.0115(2) Uani 1 1 d . . . . .
C38 C 0.14381(9) 0.33691(5) 0.60596(9) 0.0142(2) Uani 1 1 d . . . . .
C39 C 0.04787(9) 0.34733(5) 0.62802(9) 0.0175(2) Uani 1 1 d . . . . .
H39A H 0.0112 0.3173 0.6492 0.021 Uiso 1 1 calc R U . . .
C40 C 0.00519(9) 0.40085(6) 0.61951(9) 0.0179(2) Uani 1 1 d . . . . .
H40A H -0.0603 0.4073 0.6348 0.021 Uiso 1 1 calc R U . . .
C41 C 0.05809(9) 0.44496(5) 0.58871(9) 0.0167(2) Uani 1 1 d . . . . .
H41A H 0.0295 0.4818 0.5852 0.020 Uiso 1 1 calc R U . . .
C42 C 0.15281(9) 0.43609(5) 0.56277(8) 0.0138(2) Uani 1 1 d . . . . .
C43 C 0.19175(10) 0.27911(5) 0.61794(11) 0.0220(3) Uani 1 1 d . . . . .
H43A H 0.1433 0.2527 0.6374 0.033 Uiso 1 1 calc R U . . .
H43B H 0.2583 0.2799 0.6697 0.033 Uiso 1 1 calc R U . . .
H43C H 0.2049 0.2670 0.5546 0.033 Uiso 1 1 calc R U . . .
C44 C 0.20564(10) 0.48353(5) 0.52224(11) 0.0208(2) Uani 1 1 d . . . . .
H44A H 0.2815 0.4824 0.5527 0.031 Uiso 1 1 calc R U . . .
H44B H 0.1772 0.5195 0.5379 0.031 Uiso 1 1 calc R U . . .
H44C H 0.1926 0.4796 0.4497 0.031 Uiso 1 1 calc R U . . .
N1S N 0.27052(8) 0.27453(5) 0.37955(8) 0.0201(2) Uani 1 1 d . . . . .
N2S N 0.33448(9) 0.23794(5) 0.40708(8) 0.0209(2) Uani 1 1 d . . . . .
N3S N 0.39069(12) 0.20042(6) 0.42824(12) 0.0398(3) 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'
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'
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 171.53(4) . .
O1 Fe1 N2 94.47(4) . .
O2 Fe1 N2 83.26(4) . .
O1 Fe1 N1 83.20(4) . .
O2 Fe1 N1 93.65(4) . .
N2 Fe1 N1 142.78(4) . .
O1 Fe1 N1S 90.56(4) . .
O2 Fe1 N1S 97.86(4) . .
N2 Fe1 N1S 111.89(5) . .
N1 Fe1 N1S 105.29(5) . .
C1 O1 Fe1 113.51(7) . .
C23 O2 Fe1 114.97(7) . .
C2 N1 C15 119.87(9) . .
C2 N1 Fe1 113.21(7) . .
C15 N1 Fe1 126.83(7) . .
C24 N2 C37 120.02(9) . .
C24 N2 Fe1 114.30(7) . .
C37 N2 Fe1 125.50(7) . .
O1 C1 C6 124.44(10) . .
O1 C1 C2 115.24(10) . .
C6 C1 C2 120.32(10) . .
N1 C2 C3 127.36(10) . .
N1 C2 C1 111.85(10) . .
C3 C2 C1 120.78(10) . .
C4 C3 C2 119.39(10) . .
C4 C3 H3A 120.3 . .
C2 C3 H3A 120.3 . .
C3 C4 C5 118.62(10) . .
C3 C4 C7 120.10(10) . .
C5 C4 C7 121.06(10) . .
C6 C5 C4 124.64(10) . .
C6 C5 H5A 117.7 . .
C4 C5 H5A 117.7 . .
C5 C6 C1 116.07(10) . .
C5 C6 C11 123.81(10) . .
C1 C6 C11 120.04(10) . .
C4 C7 C9 110.77(10) . .
C4 C7 C8 107.30(10) . .
C9 C7 C8 109.35(10) . .
C4 C7 C10 112.87(10) . .
C9 C7 C10 107.71(10) . .
C8 C7 C10 108.80(10) . .
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 C12 108.04(10) . .
C14 C11 C6 109.95(10) . .
C12 C11 C6 111.57(10) . .
C14 C11 C13 110.09(11) . .
C12 C11 C13 108.16(10) . .
C6 C11 C13 109.01(10) . .
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 121.93(10) . .
C20 C15 N1 118.16(10) . .
C16 C15 N1 119.85(10) . .
C17 C16 C15 117.89(11) . .
C17 C16 C21 120.78(11) . .
C15 C16 C21 121.33(11) . .
C16 C17 C18 121.42(12) . .
C16 C17 H17A 119.3 . .
C18 C17 H17A 119.3 . .
C17 C18 C19 119.51(11) . .
C17 C18 H18A 120.2 . .
C19 C18 H18A 120.2 . .
C20 C19 C18 121.11(12) . .
C20 C19 H19A 119.4 . .
C18 C19 H19A 119.4 . .
C19 C20 C15 118.11(11) . .
C19 C20 C22 120.89(12) . .
C15 C20 C22 120.99(11) . .
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 C24 115.22(9) . .
O2 C23 C28 124.34(10) . .
C24 C23 C28 120.44(10) . .
N2 C24 C25 127.12(10) . .
N2 C24 C23 111.86(10) . .
C25 C24 C23 121.02(10) . .
C26 C25 C24 118.98(10) . .
C26 C25 H25A 120.5 . .
C24 C25 H25A 120.5 . .
C25 C26 C27 118.79(10) . .
C25 C26 C29 123.27(10) . .
C27 C26 C29 117.94(10) . .
C28 C27 C26 124.91(10) . .
C28 C27 H27A 117.5 . .
C26 C27 H27A 117.5 . .
C27 C28 C23 115.74(10) . .
C27 C28 C33 123.19(10) . .
C23 C28 C33 121.06(10) . .
C26 C29 C31 108.73(11) . .
C26 C29 C30 111.98(10) . .
C31 C29 C30 108.99(11) . .
C26 C29 C32 109.98(11) . .
C31 C29 C32 109.39(11) . .
C30 C29 C32 107.73(12) . .
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 . .
C28 C33 C34 111.32(10) . .
C28 C33 C36 109.64(10) . .
C34 C33 C36 107.95(10) . .
C28 C33 C35 109.86(9) . .
C34 C33 C35 108.23(10) . .
C36 C33 C35 109.79(11) . .
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 121.95(10) . .
C42 C37 N2 119.44(10) . .
C38 C37 N2 118.52(10) . .
C39 C38 C37 118.11(11) . .
C39 C38 C43 121.03(11) . .
C37 C38 C43 120.85(10) . .
C40 C39 C38 120.98(11) . .
C40 C39 H39A 119.5 . .
C38 C39 H39A 119.5 . .
C41 C40 C39 119.95(11) . .
C41 C40 H40A 120.0 . .
C39 C40 H40A 120.0 . .
C40 C41 C42 120.98(11) . .
C40 C41 H41A 119.5 . .
C42 C41 H41A 119.5 . .
C37 C42 C41 117.98(11) . .
C37 C42 C44 121.46(10) . .
C41 C42 C44 120.52(11) . .
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 . .
N2S N1S Fe1 124.28(9) . .
N3S N2S N1S 174.86(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 1.8674(8) .
Fe1 O2 1.8675(8) .
Fe1 N2 1.8907(10) .
Fe1 N1 1.8968(10) .
Fe1 N1S 1.9424(11) .
O1 C1 1.3062(13) .
O2 C23 1.3087(13) .
N1 C2 1.3508(14) .
N1 C15 1.4322(14) .
N2 C24 1.3543(14) .
N2 C37 1.4332(14) .
C1 C6 1.4218(15) .
C1 C2 1.4359(15) .
C2 C3 1.4119(15) .
C3 C4 1.3758(15) .
C3 H3A 0.9500 .
C4 C5 1.4327(16) .
C4 C7 1.5336(16) .
C5 C6 1.3823(16) .
C5 H5A 0.9500 .
C6 C11 1.5303(15) .
C7 C9 1.5371(18) .
C7 C8 1.5421(18) .
C7 C10 1.5367(17) .
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 C14 1.5382(18) .
C11 C12 1.5310(16) .
C11 C13 1.5382(18) .
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 1.3975(17) .
C15 C16 1.3953(16) .
C16 C17 1.3935(16) .
C16 C21 1.5038(18) .
C17 C18 1.3827(19) .
C17 H17A 0.9500 .
C18 C19 1.3863(19) .
C18 H18A 0.9500 .
C19 C20 1.3922(17) .
C19 H19A 0.9500 .
C20 C22 1.5036(18) .
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 C24 1.4329(15) .
C23 C28 1.4269(15) .
C24 C25 1.4173(15) .
C25 C26 1.3743(15) .
C25 H25A 0.9500 .
C26 C27 1.4343(16) .
C26 C29 1.5294(16) .
C27 C28 1.3791(16) .
C27 H27A 0.9500 .
C28 C33 1.5277(16) .
C29 C31 1.5313(19) .
C29 C30 1.5311(18) .
C29 C32 1.5405(19) .
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 1.5327(16) .
C33 C36 1.5374(18) .
C33 C35 1.5389(17) .
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 1.3979(16) .
C37 C38 1.3996(16) .
C38 C39 1.3938(16) .
C38 C43 1.5052(17) .
C39 C40 1.3854(18) .
C39 H39A 0.9500 .
C40 C41 1.3854(18) .
C40 H40A 0.9500 .
C41 C42 1.3974(15) .
C41 H41A 0.9500 .
C42 C44 1.5074(17) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
N1S N2S 1.2037(16) .
N2S N3S 1.1489(17) .
