#------------------------------------------------------------------------------
#$Date: 2021-11-17 11:19:31 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270719 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565287.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_1565287
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_moiety         'C44 H58 Br Fe N2 O2'
_chemical_formula_sum            'C44 H58 Br Fe N2 O2'
_chemical_formula_weight         782.68
_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-2017/1
_cell_angle_alpha                106.411(2)
_cell_angle_beta                 110.640(2)
_cell_angle_gamma                91.246(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7668(7)
_cell_length_b                   13.2659(7)
_cell_length_c                   14.0830(8)
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.09
_cell_measurement_theta_min      2.51
_cell_volume                     2121.5(2)
_computing_cell_refinement       SAINT
_computing_data_collection       APEX3
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL 2014/7'
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18264
_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         28.791
_diffrn_reflns_theta_min         2.514
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       prism
_exptl_crystal_F_000             826
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         18264
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0476
_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)+(0.0100P)²+4.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1067
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15858
_reflns_number_total             18264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-503-119402.cif
_cod_data_source_block           feisqbr_100K
_cod_database_code               1565287
_shelx_shelxl_version_number     2017/1
_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   0.878
_shelx_estimated_absorpt_t_max   0.936
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 0.31357(4) 0.73880(3) 0.68124(3) 0.01596(9) Uani 1 1 d . . . . .
Br1 Br 0.51373(3) 0.78228(3) 0.76161(3) 0.02951(9) Uani 1 1 d . . . . .
O1 O 0.28203(17) 0.87858(15) 0.73360(15) 0.0157(4) Uani 1 1 d . . . . .
O2 O 0.30598(18) 0.59076(14) 0.61492(15) 0.0181(4) Uani 1 1 d . . . . .
N1 N 0.25617(19) 0.71468(17) 0.78461(17) 0.0130(4) Uani 1 1 d . . . . .
N2 N 0.26049(18) 0.73868(17) 0.53404(17) 0.0117(4) Uani 1 1 d . . . . .
C1 C 0.2634(2) 0.8973(2) 0.8217(2) 0.0138(5) Uani 1 1 d . . . . .
C2 C 0.2431(2) 0.8049(2) 0.8504(2) 0.0133(5) Uani 1 1 d . . . . .
C3 C 0.2146(3) 0.8146(2) 0.9408(2) 0.0176(5) Uani 1 1 d . . . . .
H3A H 0.196919 0.753267 0.957240 0.021 Uiso 1 1 calc R U . . .
C4 C 0.2127(2) 0.9139(2) 1.0044(2) 0.0173(5) Uani 1 1 d . . . . .
C5 C 0.2378(3) 1.0048(2) 0.9765(2) 0.0181(6) Uani 1 1 d . . . . .
H5A H 0.237149 1.072813 1.022081 0.022 Uiso 1 1 calc R U . . .
C6 C 0.2627(2) 1.0002(2) 0.8879(2) 0.0148(5) Uani 1 1 d . . . . .
C7 C 0.1935(3) 0.9262(2) 1.1083(2) 0.0232(6) Uani 1 1 d . . . . .
C8 C 0.0912(3) 0.8499(3) 1.0889(3) 0.0322(8) Uani 1 1 d . . . . .
H8A H 0.022893 0.867820 1.040796 0.048 Uiso 1 1 calc R U . . .
H8B H 0.083405 0.855943 1.157040 0.048 Uiso 1 1 calc R U . . .
H8C H 0.101829 0.777049 1.056575 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3000(4) 0.8981(3) 1.1861(3) 0.0411(9) Uani 1 1 d . . . . .
H9A H 0.313246 0.826505 1.152990 0.062 Uiso 1 1 calc R U . . .
H9B H 0.288795 0.900780 1.252133 0.062 Uiso 1 1 calc R U . . .
H9C H 0.365409 0.949144 1.202615 0.062 Uiso 1 1 calc R U . . .
C10 C 0.1755(4) 1.0384(3) 1.1603(3) 0.0432(10) Uani 1 1 d . . . . .
H10A H 0.109836 1.058122 1.110552 0.065 Uiso 1 1 calc R U . . .
H10B H 0.242711 1.087898 1.178320 0.065 Uiso 1 1 calc R U . . .
H10C H 0.162243 1.041347 1.225423 0.065 Uiso 1 1 calc R U . . .
C11 C 0.2927(2) 1.0986(2) 0.8614(2) 0.0164(5) Uani 1 1 d . . . . .
C12 C 0.2877(3) 1.2008(2) 0.9436(2) 0.0232(6) Uani 1 1 d . . . . .
H12A H 0.211200 1.201150 0.944209 0.035 Uiso 1 1 calc R U . . .
H12B H 0.307279 1.262213 0.924523 0.035 Uiso 1 1 calc R U . . .
H12C H 0.341482 1.204361 1.014547 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2082(3) 1.0968(2) 0.7513(2) 0.0274(7) Uani 1 1 d . . . . .
H13A H 0.131976 1.097808 0.752447 0.041 Uiso 1 1 calc R U . . .
H13B H 0.210023 1.032260 0.697009 0.041 Uiso 1 1 calc R U . . .
H13C H 0.228954 1.159146 0.734147 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4132(3) 1.0998(2) 0.8622(3) 0.0279(7) Uani 1 1 d . . . . .
H14A H 0.465842 1.099960 0.932466 0.042 Uiso 1 1 calc R U . . .
H14B H 0.433892 1.163574 0.847245 0.042 Uiso 1 1 calc R U . . .
H14C H 0.416825 1.036657 0.807462 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2277(2) 0.6150(2) 0.7965(2) 0.0129(5) Uani 1 1 d . . . . .
C16 C 0.3108(2) 0.5698(2) 0.8605(2) 0.0179(5) Uani 1 1 d . . . . .
C17 C 0.2791(3) 0.4722(2) 0.8679(2) 0.0221(6) Uani 1 1 d . . . . .
H17A H 0.334207 0.439986 0.910895 0.027 Uiso 1 1 calc R U . . .
C18 C 0.1696(3) 0.4207(2) 0.8144(2) 0.0198(6) Uani 1 1 d . . . . .
H18A H 0.149847 0.354145 0.820728 0.024 Uiso 1 1 calc R U . . .
C19 C 0.0894(3) 0.4673(2) 0.7517(2) 0.0201(6) Uani 1 1 d . . . . .
H19A H 0.013923 0.432516 0.715532 0.024 Uiso 1 1 calc R U . . .
C20 C 0.1171(2) 0.5644(2) 0.7407(2) 0.0182(6) Uani 1 1 d . . . . .
C21 C 0.4294(3) 0.6257(3) 0.9201(3) 0.0334(8) Uani 1 1 d . . . . .
H21A H 0.474694 0.583814 0.962655 0.050 Uiso 1 1 calc R U . . .
H21B H 0.428612 0.695648 0.967448 0.050 Uiso 1 1 calc R U . . .
H21C H 0.462336 0.634279 0.869206 0.050 Uiso 1 1 calc R U . . .
C22 C 0.0299(3) 0.6118(3) 0.6684(3) 0.0357(9) Uani 1 1 d . . . . .
H22A H -0.041917 0.564362 0.634852 0.054 Uiso 1 1 calc R U . . .
H22B H 0.055327 0.621042 0.612992 0.054 Uiso 1 1 calc R U . . .
H22C H 0.019326 0.680837 0.710218 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2851(2) 0.5624(2) 0.5135(2) 0.0124(5) Uani 1 1 d . . . . .
C24 C 0.2566(2) 0.6444(2) 0.4636(2) 0.0111(5) Uani 1 1 d . . . . .
C25 C 0.2283(2) 0.6214(2) 0.3520(2) 0.0128(5) Uani 1 1 d . . . . .
H25A H 0.206640 0.674930 0.318862 0.015 Uiso 1 1 calc R U . . .
C26 C 0.2325(2) 0.5210(2) 0.2928(2) 0.0138(5) Uani 1 1 d . . . . .
C27 C 0.2645(2) 0.4417(2) 0.3452(2) 0.0131(5) Uani 1 1 d . . . . .
H27A H 0.268987 0.373239 0.303073 0.016 Uiso 1 1 calc R U . . .
C28 C 0.2891(2) 0.45780(19) 0.4518(2) 0.0112(5) Uani 1 1 d . . . . .
C29 C 0.2059(3) 0.4893(2) 0.1724(2) 0.0183(6) Uani 1 1 d . . . . .
C30 C 0.1642(3) 0.5791(2) 0.1264(2) 0.0267(7) Uani 1 1 d . . . . .
H30A H 0.222110 0.641411 0.162258 0.040 Uiso 1 1 calc R U . . .
H30B H 0.094587 0.597243 0.137746 0.040 Uiso 1 1 calc R U . . .
H30C H 0.149118 0.556006 0.049759 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3145(3) 0.4617(3) 0.1528(2) 0.0251(6) Uani 1 1 d . . . . .
H31A H 0.371147 0.524978 0.186107 0.038 Uiso 1 1 calc R U . . .
H31B H 0.297638 0.436677 0.075849 0.038 Uiso 1 1 calc R U . . .
H31C H 0.343741 0.405873 0.183942 0.038 Uiso 1 1 calc R U . . .
C32 C 0.1145(3) 0.3923(2) 0.1140(2) 0.0265(7) Uani 1 1 d . . . . .
H32A H 0.046067 0.409155 0.128245 0.040 Uiso 1 1 calc R U . . .
H32B H 0.141832 0.332547 0.139227 0.040 Uiso 1 1 calc R U . . .
H32C H 0.097151 0.373204 0.037026 0.040 Uiso 1 1 calc R U . . .
C33 C 0.3205(2) 0.3711(2) 0.5053(2) 0.0136(5) Uani 1 1 d . . . . .
C34 C 0.3119(3) 0.2642(2) 0.4233(2) 0.0192(6) Uani 1 1 d . . . . .
H34A H 0.364312 0.269647 0.387671 0.029 Uiso 1 1 calc R U . . .
H34B H 0.234537 0.244257 0.370245 0.029 Uiso 1 1 calc R U . . .
H34C H 0.331280 0.210145 0.459485 0.029 Uiso 1 1 calc R U . . .
C35 C 0.2405(3) 0.3583(2) 0.5624(2) 0.0194(6) Uani 1 1 d . . . . .
H35A H 0.162359 0.341458 0.510948 0.029 Uiso 1 1 calc R U . . .
H35B H 0.248586 0.424543 0.619011 0.029 Uiso 1 1 calc R U . . .
H35C H 0.259749 0.300714 0.593747 0.029 Uiso 1 1 calc R U . . .
C36 C 0.4429(2) 0.4026(2) 0.5866(3) 0.0240(6) Uani 1 1 d . . . . .
H36A H 0.493719 0.408775 0.549537 0.036 Uiso 1 1 calc R U . . .
H36B H 0.463810 0.348141 0.622043 0.036 Uiso 1 1 calc R U . . .
H36C H 0.449068 0.470780 0.639892 0.036 Uiso 1 1 calc R U . . .
C37 C 0.2301(2) 0.8279(2) 0.4963(2) 0.0121(5) Uani 1 1 d . . . . .
C38 C 0.3120(2) 0.8904(2) 0.4856(2) 0.0169(5) Uani 1 1 d . . . . .
C39 C 0.2815(3) 0.9791(2) 0.4534(2) 0.0208(6) Uani 1 1 d . . . . .
H39A H 0.336359 1.023183 0.446529 0.025 Uiso 1 1 calc R U . . .
C40 C 0.1725(3) 1.0040(2) 0.4311(2) 0.0182(6) Uani 1 1 d . . . . .
H40A H 0.152910 1.065043 0.409622 0.022 Uiso 1 1 calc R U . . .
C41 C 0.0922(2) 0.9397(2) 0.4402(2) 0.0166(5) Uani 1 1 d . . . . .
H41A H 0.016887 0.955677 0.422422 0.020 Uiso 1 1 calc R U . . .
C42 C 0.1199(2) 0.8517(2) 0.4749(2) 0.0138(5) Uani 1 1 d . . . . .
C43 C 0.4300(3) 0.8630(3) 0.5063(3) 0.0283(7) Uani 1 1 d . . . . .
H43A H 0.467251 0.901091 0.474037 0.042 Uiso 1 1 calc R U . . .
H43B H 0.426910 0.786451 0.475015 0.042 Uiso 1 1 calc R U . . .
H43C H 0.472748 0.883588 0.583480 0.042 Uiso 1 1 calc R U . . .
C44 C 0.0332(2) 0.7870(2) 0.4911(3) 0.0231(6) Uani 1 1 d . . . . .
H44A H -0.041725 0.806653 0.458739 0.035 Uiso 1 1 calc R U . . .
H44B H 0.051516 0.800811 0.567697 0.035 Uiso 1 1 calc R U . . .
H44C H 0.033249 0.711521 0.457467 0.035 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'
Br Br -0.2901 2.4595 '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 165.96(9) . .
O1 Fe1 N1 82.16(9) . .
O2 Fe1 N1 92.49(9) . .
O1 Fe1 N2 94.09(8) . .
O2 Fe1 N2 81.73(8) . .
N1 Fe1 N2 140.40(10) . .
O1 Fe1 Br1 95.57(6) . .
O2 Fe1 Br1 98.45(7) . .
N1 Fe1 Br1 109.42(7) . .
N2 Fe1 Br1 110.18(7) . .
C1 O1 Fe1 114.30(16) . .
C23 O2 Fe1 115.37(16) . .
C2 N1 C15 119.3(2) . .
C2 N1 Fe1 113.06(17) . .
C15 N1 Fe1 127.65(17) . .
C24 N2 C37 119.2(2) . .
C24 N2 Fe1 114.09(17) . .
C37 N2 Fe1 126.64(17) . .
O1 C1 C6 124.3(2) . .
O1 C1 C2 115.4(2) . .
C6 C1 C2 120.3(2) . .
N1 C2 C3 126.5(2) . .
N1 C2 C1 112.9(2) . .
C3 C2 C1 120.6(2) . .
C4 C3 C2 119.2(2) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C3 C4 C5 119.1(2) . .
C3 C4 C7 119.7(2) . .
C5 C4 C7 121.0(2) . .
C6 C5 C4 124.3(3) . .
C6 C5 H5A 117.8 . .
C4 C5 H5A 117.8 . .
C5 C6 C1 116.4(2) . .
C5 C6 C11 123.5(2) . .
C1 C6 C11 120.1(2) . .
C10 C7 C8 108.3(3) . .
C10 C7 C4 113.0(3) . .
C8 C7 C4 110.9(3) . .
C10 C7 C9 108.7(3) . .
C8 C7 C9 108.7(3) . .
C4 C7 C9 107.2(3) . .
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 111.4(2) . .
C6 C11 C14 108.9(2) . .
C12 C11 C14 108.4(2) . .
C6 C11 C13 109.9(2) . .
C12 C11 C13 107.8(2) . .
C14 C11 C13 110.4(3) . .
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 121.7(2) . .
C20 C15 N1 118.3(2) . .
C16 C15 N1 120.0(2) . .
C17 C16 C15 117.6(3) . .
C17 C16 C21 121.4(3) . .
C15 C16 C21 120.9(3) . .
C18 C17 C16 121.8(3) . .
C18 C17 H17A 119.1 . .
C16 C17 H17A 119.1 . .
C19 C18 C17 119.2(3) . .
C19 C18 H18A 120.4 . .
C17 C18 H18A 120.4 . .
C18 C19 C20 121.2(3) . .
C18 C19 H19A 119.4 . .
C20 C19 H19A 119.4 . .
C15 C20 C19 118.4(3) . .
C15 C20 C22 121.1(3) . .
C19 C20 C22 120.5(3) . .
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 124.0(2) . .
O2 C23 C24 115.7(2) . .
C28 C23 C24 120.3(2) . .
N2 C24 C25 127.0(2) . .
N2 C24 C23 112.4(2) . .
C25 C24 C23 120.6(2) . .
C26 C25 C24 119.1(2) . .
C26 C25 H25A 120.5 . .
C24 C25 H25A 120.5 . .
C25 C26 C27 119.1(2) . .
C25 C26 C29 122.9(2) . .
C27 C26 C29 118.0(2) . .
C28 C27 C26 124.7(2) . .
C28 C27 H27A 117.7 . .
C26 C27 H27A 117.7 . .
C27 C28 C23 116.2(2) . .
C27 C28 C33 123.6(2) . .
C23 C28 C33 120.1(2) . .
C30 C29 C26 112.0(2) . .
C30 C29 C32 108.4(3) . .
C26 C29 C32 110.0(2) . .
C30 C29 C31 108.4(3) . .
C26 C29 C31 108.5(2) . .
C32 C29 C31 109.5(2) . .
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 111.2(2) . .
C34 C33 C36 108.9(2) . .
C28 C33 C36 108.6(2) . .
C34 C33 C35 107.9(2) . .
C28 C33 C35 110.4(2) . .
C36 C33 C35 109.7(2) . .
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 121.8(2) . .
C42 C37 N2 118.7(2) . .
C38 C37 N2 119.5(2) . .
C39 C38 C37 118.3(3) . .
C39 C38 C43 120.2(3) . .
C37 C38 C43 121.6(2) . .
C40 C39 C38 121.0(3) . .
C40 C39 H39A 119.5 . .
C38 C39 H39A 119.5 . .
C41 C40 C39 119.7(3) . .
C41 C40 H40A 120.2 . .
C39 C40 H40A 120.2 . .
C40 C41 C42 121.2(3) . .
C40 C41 H41A 119.4 . .
C42 C41 H41A 119.4 . .
C41 C42 C37 118.0(2) . .
C41 C42 C44 120.3(2) . .
C37 C42 C44 121.6(2) . .
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 1.9009(19) .
Fe1 O2 1.9052(19) .
Fe1 N1 1.940(2) .
Fe1 N2 1.940(2) .
Fe1 Br1 2.3816(6) .
O1 C1 1.301(3) .
O2 C23 1.295(3) .
N1 C2 1.345(3) .
N1 C15 1.433(3) .
N2 C24 1.346(3) .
N2 C37 1.436(3) .
C1 C6 1.422(4) .
C1 C2 1.440(4) .
C2 C3 1.416(4) .
C3 C4 1.373(4) .
C3 H3A 0.9500 .
C4 C5 1.432(4) .
C4 C7 1.533(4) .
C5 C6 1.378(4) .
C5 H5A 0.9500 .
C6 C11 1.530(4) .
C7 C10 1.524(4) .
C7 C8 1.529(5) .
C7 C9 1.546(5) .
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 1.533(4) .
C11 C14 1.535(4) .
C11 C13 1.539(4) .
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 1.393(4) .
C15 C16 1.400(4) .
C16 C17 1.390(4) .
C16 C21 1.500(4) .
C17 C18 1.383(4) .
C17 H17A 0.9500 .
C18 C19 1.382(4) .
C18 H18A 0.9500 .
C19 C20 1.393(4) .
C19 H19A 0.9500 .
C20 C22 1.506(4) .
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 1.427(3) .
C23 C24 1.440(3) .
C24 C25 1.421(4) .
C25 C26 1.371(4) .
C25 H25A 0.9500 .
C26 C27 1.437(4) .
C26 C29 1.533(4) .
C27 C28 1.371(4) .
C27 H27A 0.9500 .
C28 C33 1.532(3) .
C29 C30 1.531(4) .
C29 C32 1.534(4) .
C29 C31 1.539(4) .
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 1.528(4) .
C33 C36 1.538(4) .
C33 C35 1.539(4) .
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 1.395(4) .
C37 C38 1.396(4) .
C38 C39 1.393(4) .
C38 C43 1.503(4) .
C39 C40 1.384(4) .
C39 H39A 0.9500 .
C40 C41 1.383(4) .
C40 H40A 0.9500 .
C41 C42 1.394(4) .
C41 H41A 0.9500 .
C42 C44 1.504(4) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
