#------------------------------------------------------------------------------
#$Date: 2021-11-17 11:19:31 +0200 (Wed, 17 Nov 2021) $
#$Revision: 270719 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/52/1565288.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_1565288
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                107.090(2)
_cell_angle_beta                 109.830(2)
_cell_angle_gamma                90.686(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8021(6)
_cell_length_b                   13.4299(6)
_cell_length_c                   14.1357(7)
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      2.48
_cell_volume                     2168.38(18)
_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      240(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  0.0510
_diffrn_reflns_av_unetI/netI     0.0641
_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       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20038
_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         28.808
_diffrn_reflns_theta_min         2.478
_diffrn_source                   'microfocus tube'
_exptl_absorpt_coefficient_mu    1.304
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.199
_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         0.612
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         20038
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0741
_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+6.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1433
_refine_ls_wR_factor_ref         0.1654
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15445
_reflns_number_total             20038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-503-119402.cif
_cod_data_source_block           feisqbr_240K
_cod_database_code               1565288
_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   0.881
_shelx_estimated_absorpt_t_max   0.938
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 0.32240(5) 0.73919(5) 0.68908(5) 0.02999(14) Uani 1 1 d . . . . .
Br1 Br 0.52003(5) 0.77621(6) 0.76905(5) 0.06265(19) Uani 1 1 d . . . . .
O1 O 0.2868(3) 0.8799(2) 0.7424(2) 0.0355(7) Uani 1 1 d . . . . .
O2 O 0.3093(3) 0.5897(2) 0.6160(2) 0.0351(7) Uani 1 1 d . . . . .
N1 N 0.2580(3) 0.7172(3) 0.7920(3) 0.0287(7) Uani 1 1 d . . . . .
N2 N 0.2656(3) 0.7390(2) 0.5392(3) 0.0258(7) Uani 1 1 d . . . . .
C1 C 0.2649(4) 0.8987(3) 0.8284(3) 0.0285(8) Uani 1 1 d . . . . .
C2 C 0.2441(4) 0.8075(3) 0.8572(3) 0.0303(9) Uani 1 1 d . . . . .
C3 C 0.2134(4) 0.8191(3) 0.9462(4) 0.0385(11) Uani 1 1 d . . . . .
H3A H 0.195434 0.759508 0.962284 0.046 Uiso 1 1 calc R U . . .
C4 C 0.2097(4) 0.9174(4) 1.0092(4) 0.0383(10) Uani 1 1 d . . . . .
C5 C 0.2344(4) 1.0060(3) 0.9801(3) 0.0380(10) Uani 1 1 d . . . . .
H5A H 0.232471 1.073103 1.024425 0.046 Uiso 1 1 calc R U . . .
C6 C 0.2604(4) 1.0004(3) 0.8928(3) 0.0305(9) Uani 1 1 d . . . . .
C7 C 0.1888(6) 0.9328(4) 1.1127(4) 0.0536(14) Uani 1 1 d . . . . .
C8 C 0.0976(7) 0.8523(5) 1.0985(6) 0.085(2) Uani 1 1 d . . . . .
H8A H 0.027934 0.860735 1.047678 0.128 Uiso 1 1 calc R U . . .
H8B H 0.088869 0.861573 1.165985 0.128 Uiso 1 1 calc R U . . .
H8C H 0.117188 0.782457 1.072708 0.128 Uiso 1 1 calc R U . . .
C9 C 0.2971(8) 0.9142(9) 1.1920(6) 0.127(4) Uani 1 1 d . U . . .
H9A H 0.318137 0.846534 1.161130 0.191 Uiso 1 1 calc R U . . .
H9B H 0.285044 0.915137 1.256397 0.191 Uiso 1 1 calc R U . . .
H9C H 0.356453 0.969114 1.208592 0.191 Uiso 1 1 calc R U . . .
C10 C 0.1603(9) 1.0397(6) 1.1578(7) 0.110(3) Uani 1 1 d . U . . .
H10A H 0.090783 1.050794 1.108655 0.164 Uiso 1 1 calc R U . . .
H10B H 0.219774 1.092287 1.169289 0.164 Uiso 1 1 calc R U . . .
H10C H 0.151742 1.045427 1.224743 0.164 Uiso 1 1 calc R U . . .
C11 C 0.2869(4) 1.0970(3) 0.8644(4) 0.0387(11) Uani 1 1 d . . . . .
C12 C 0.2762(6) 1.1984(4) 0.9427(4) 0.0547(15) Uani 1 1 d . . . . .
H12A H 0.200277 1.197223 0.942324 0.082 Uiso 1 1 calc R U . . .
H12B H 0.293707 1.257714 0.922424 0.082 Uiso 1 1 calc R U . . .
H12C H 0.327859 1.204870 1.013348 0.082 Uiso 1 1 calc R U . . .
C13 C 0.2041(6) 1.0905(4) 0.7538(4) 0.0624(17) Uani 1 1 d . . . . .
H13A H 0.128272 1.087080 0.753601 0.094 Uiso 1 1 calc R U . . .
H13B H 0.211359 1.028048 0.701574 0.094 Uiso 1 1 calc R U . . .
H13C H 0.220401 1.152175 0.736407 0.094 Uiso 1 1 calc R U . . .
C14 C 0.4066(6) 1.1014(4) 0.8665(5) 0.0647(17) Uani 1 1 d . . . . .
H14A H 0.457459 1.103849 0.936209 0.097 Uiso 1 1 calc R U . . .
H14B H 0.424726 1.163627 0.850886 0.097 Uiso 1 1 calc R U . . .
H14C H 0.413772 1.039383 0.813764 0.097 Uiso 1 1 calc R U . . .
C15 C 0.2282(4) 0.6194(3) 0.8035(3) 0.0283(8) Uani 1 1 d . . . . .
C16 C 0.3084(4) 0.5735(4) 0.8661(4) 0.0389(10) Uani 1 1 d . . . . .
C17 C 0.2759(5) 0.4760(4) 0.8699(4) 0.0467(12) Uani 1 1 d . . . . .
H17A H 0.329081 0.442893 0.910566 0.056 Uiso 1 1 calc R U . . .
C18 C 0.1689(5) 0.4270(4) 0.8163(4) 0.0491(13) Uani 1 1 d . . . . .
H18A H 0.148774 0.361598 0.821135 0.059 Uiso 1 1 calc R U . . .
C19 C 0.0913(5) 0.4736(4) 0.7555(5) 0.0501(13) Uani 1 1 d . . . . .
H19A H 0.017582 0.439959 0.719020 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1194(4) 0.5701(4) 0.7466(4) 0.0414(11) Uani 1 1 d . . . . .
C21 C 0.4254(5) 0.6273(5) 0.9281(5) 0.074(2) Uani 1 1 d . . . . .
H21A H 0.465248 0.589409 0.975448 0.110 Uiso 1 1 calc R U . . .
H21B H 0.423111 0.698565 0.969354 0.110 Uiso 1 1 calc R U . . .
H21C H 0.463568 0.628765 0.879784 0.110 Uiso 1 1 calc R U . . .
C22 C 0.0347(5) 0.6178(6) 0.6753(6) 0.081(2) Uani 1 1 d . . . . .
H22A H -0.035591 0.571858 0.641425 0.121 Uiso 1 1 calc R U . . .
H22B H 0.061659 0.626720 0.621541 0.121 Uiso 1 1 calc R U . . .
H22C H 0.023490 0.685560 0.716865 0.121 Uiso 1 1 calc R U . . .
C23 C 0.2863(3) 0.5633(3) 0.5154(3) 0.0259(8) Uani 1 1 d . . . . .
C24 C 0.2591(3) 0.6457(3) 0.4676(3) 0.0253(8) Uani 1 1 d . . . . .
C25 C 0.2311(4) 0.6235(3) 0.3573(3) 0.0300(9) Uani 1 1 d . . . . .
H25A H 0.211338 0.676859 0.326378 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2327(4) 0.5243(3) 0.2957(3) 0.0306(9) Uani 1 1 d . . . . .
C27 C 0.2623(4) 0.4446(3) 0.3459(3) 0.0308(9) Uani 1 1 d . . . . .
H27A H 0.264745 0.377096 0.302757 0.037 Uiso 1 1 calc R U . . .
C28 C 0.2873(3) 0.4593(3) 0.4516(3) 0.0255(8) Uani 1 1 d . . . . .
C29 C 0.2087(5) 0.4942(4) 0.1766(3) 0.0426(12) Uani 1 1 d . . . . .
C30 C 0.1647(6) 0.5828(5) 0.1332(4) 0.0678(19) Uani 1 1 d . . . . .
H30A H 0.221122 0.643747 0.166866 0.102 Uiso 1 1 calc R U . . .
H30B H 0.097431 0.600957 0.147888 0.102 Uiso 1 1 calc R U . . .
H30C H 0.147604 0.560241 0.057224 0.102 Uiso 1 1 calc R U . . .
C31 C 0.3176(6) 0.4690(5) 0.1578(4) 0.0643(17) Uani 1 1 d . . . . .
H31A H 0.371688 0.531639 0.191246 0.096 Uiso 1 1 calc R U . . .
H31B H 0.302959 0.444835 0.082172 0.096 Uiso 1 1 calc R U . . .
H31C H 0.347221 0.414512 0.187895 0.096 Uiso 1 1 calc R U . . .
C32 C 0.1199(6) 0.3970(5) 0.1160(4) 0.0690(18) Uani 1 1 d . . . . .
H32A H 0.051623 0.411996 0.129827 0.104 Uiso 1 1 calc R U . . .
H32B H 0.147673 0.338151 0.139484 0.104 Uiso 1 1 calc R U . . .
H32C H 0.104708 0.379558 0.040577 0.104 Uiso 1 1 calc R U . . .
C33 C 0.3169(4) 0.3713(3) 0.5011(3) 0.0309(9) Uani 1 1 d . . . . .
C34 C 0.3034(5) 0.2653(3) 0.4175(4) 0.0477(13) Uani 1 1 d . . . . .
H34A H 0.352804 0.268396 0.379077 0.072 Uiso 1 1 calc R U . . .
H34B H 0.226535 0.248281 0.368412 0.072 Uiso 1 1 calc R U . . .
H34C H 0.322423 0.211658 0.451694 0.072 Uiso 1 1 calc R U . . .
C35 C 0.2406(5) 0.3624(4) 0.5624(4) 0.0478(13) Uani 1 1 d . . . . .
H35A H 0.163007 0.351811 0.515613 0.072 Uiso 1 1 calc R U . . .
H35B H 0.254173 0.426346 0.621428 0.072 Uiso 1 1 calc R U . . .
H35C H 0.256451 0.303243 0.589084 0.072 Uiso 1 1 calc R U . . .
C36 C 0.4394(4) 0.3972(4) 0.5764(5) 0.0529(14) Uani 1 1 d . . . . .
H36A H 0.487166 0.401570 0.536797 0.079 Uiso 1 1 calc R U . . .
H36B H 0.459486 0.342461 0.608918 0.079 Uiso 1 1 calc R U . . .
H36C H 0.449071 0.463899 0.631058 0.079 Uiso 1 1 calc R U . . .
C37 C 0.2333(3) 0.8277(3) 0.5027(3) 0.0274(8) Uani 1 1 d . . . . .
C38 C 0.3155(4) 0.8947(4) 0.5007(4) 0.0397(11) Uani 1 1 d . . . . .
C39 C 0.2824(5) 0.9821(4) 0.4696(5) 0.0490(13) Uani 1 1 d . . . . .
H39A H 0.336635 1.028919 0.468222 0.059 Uiso 1 1 calc R U . . .
C40 C 0.1739(5) 1.0020(4) 0.4412(4) 0.0449(12) Uani 1 1 d . . . . .
H40A H 0.153750 1.061580 0.420565 0.054 Uiso 1 1 calc R U . . .
C41 C 0.0944(4) 0.9341(4) 0.4430(4) 0.0420(11) Uani 1 1 d . . . . .
H41A H 0.019285 0.946906 0.421799 0.050 Uiso 1 1 calc R U . . .
C42 C 0.1225(4) 0.8466(3) 0.4757(3) 0.0332(9) Uani 1 1 d . . . . .
C43 C 0.4352(5) 0.8736(5) 0.5284(7) 0.076(2) Uani 1 1 d . . . . .
H43A H 0.478420 0.926838 0.518245 0.113 Uiso 1 1 calc R U . . .
H43B H 0.439234 0.804988 0.482932 0.113 Uiso 1 1 calc R U . . .
H43C H 0.465450 0.875494 0.601850 0.113 Uiso 1 1 calc R U . . .
C44 C 0.0350(4) 0.7783(5) 0.4851(5) 0.0581(15) Uani 1 1 d . . . . .
H44A H -0.038828 0.790829 0.444780 0.087 Uiso 1 1 calc R U . . .
H44B H 0.043191 0.794941 0.559018 0.087 Uiso 1 1 calc R U . . .
H44C H 0.044194 0.705101 0.457545 0.087 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 162.67(14) . .
O1 Fe1 N1 80.66(13) . .
O2 Fe1 N1 93.40(13) . .
O1 Fe1 N2 93.23(13) . .
O2 Fe1 N2 80.01(12) . .
N1 Fe1 N2 137.17(14) . .
O1 Fe1 Br1 97.83(11) . .
O2 Fe1 Br1 99.50(11) . .
N1 Fe1 Br1 110.14(11) . .
N2 Fe1 Br1 112.69(10) . .
C1 O1 Fe1 115.0(3) . .
C23 O2 Fe1 116.0(2) . .
C2 N1 C15 119.4(3) . .
C2 N1 Fe1 113.1(3) . .
C15 N1 Fe1 127.5(3) . .
C24 N2 C37 118.9(3) . .
C24 N2 Fe1 114.4(3) . .
C37 N2 Fe1 126.7(3) . .
O1 C1 C6 124.2(4) . .
O1 C1 C2 115.7(3) . .
C6 C1 C2 120.1(4) . .
N1 C2 C3 126.7(4) . .
N1 C2 C1 113.2(4) . .
C3 C2 C1 120.1(4) . .
C4 C3 C2 119.9(4) . .
C4 C3 H3A 120.1 . .
C2 C3 H3A 120.1 . .
C3 C4 C5 118.3(4) . .
C3 C4 C7 120.8(4) . .
C5 C4 C7 120.6(4) . .
C6 C5 C4 124.9(4) . .
C6 C5 H5A 117.5 . .
C4 C5 H5A 117.5 . .
C5 C6 C1 116.5(4) . .
C5 C6 C11 123.5(4) . .
C1 C6 C11 120.0(4) . .
C10 C7 C8 108.8(6) . .
C10 C7 C4 113.6(5) . .
C8 C7 C4 111.3(5) . .
C10 C7 C9 109.4(7) . .
C8 C7 C9 107.1(6) . .
C4 C7 C9 106.5(5) . .
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 108.2(4) . .
C14 C11 C6 109.0(4) . .
C12 C11 C6 111.8(4) . .
C14 C11 C13 110.5(5) . .
C12 C11 C13 107.6(4) . .
C6 C11 C13 109.7(4) . .
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 121.5(4) . .
C20 C15 N1 118.2(4) . .
C16 C15 N1 120.2(4) . .
C17 C16 C15 117.6(5) . .
C17 C16 C21 121.0(5) . .
C15 C16 C21 121.4(4) . .
C18 C17 C16 121.9(5) . .
C18 C17 H17A 119.0 . .
C16 C17 H17A 119.0 . .
C17 C18 C19 119.5(5) . .
C17 C18 H18A 120.2 . .
C19 C18 H18A 120.2 . .
C18 C19 C20 121.3(5) . .
C18 C19 H19A 119.4 . .
C20 C19 H19A 119.4 . .
C15 C20 C19 118.2(5) . .
C15 C20 C22 121.2(4) . .
C19 C20 C22 120.6(5) . .
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 123.4(4) . .
O2 C23 C24 116.4(3) . .
C28 C23 C24 120.1(3) . .
N2 C24 C25 127.3(4) . .
N2 C24 C23 112.4(3) . .
C25 C24 C23 120.4(3) . .
C26 C25 C24 119.9(4) . .
C26 C25 H25A 120.0 . .
C24 C25 H25A 120.0 . .
C25 C26 C27 118.3(4) . .
C25 C26 C29 123.5(4) . .
C27 C26 C29 118.1(4) . .
C28 C27 C26 125.2(4) . .
C28 C27 H27A 117.4 . .
C26 C27 H27A 117.4 . .
C27 C28 C23 116.0(4) . .
C27 C28 C33 123.2(4) . .
C23 C28 C33 120.8(3) . .
C30 C29 C26 111.6(4) . .
C30 C29 C31 109.4(5) . .
C26 C29 C31 108.2(4) . .
C30 C29 C32 107.8(5) . .
C26 C29 C32 110.4(4) . .
C31 C29 C32 109.3(5) . .
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 111.9(4) . .
C34 C33 C36 108.4(4) . .
C28 C33 C36 108.3(3) . .
C34 C33 C35 108.0(4) . .
C28 C33 C35 110.2(3) . .
C36 C33 C35 110.0(4) . .
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(4) . .
C42 C37 N2 119.3(4) . .
C38 C37 N2 118.8(4) . .
C37 C38 C39 117.5(4) . .
C37 C38 C43 122.0(4) . .
C39 C38 C43 120.6(5) . .
C40 C39 C38 122.0(5) . .
C40 C39 H39A 119.0 . .
C38 C39 H39A 119.0 . .
C39 C40 C41 119.3(4) . .
C39 C40 H40A 120.4 . .
C41 C40 H40A 120.4 . .
C40 C41 C42 121.5(5) . .
C40 C41 H41A 119.3 . .
C42 C41 H41A 119.3 . .
C37 C42 C41 117.9(4) . .
C37 C42 C44 121.8(4) . .
C41 C42 C44 120.2(4) . .
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 1.940(3) .
Fe1 O2 1.944(3) .
Fe1 N1 1.986(3) .
Fe1 N2 1.992(3) .
Fe1 Br1 2.3718(9) .
O1 C1 1.294(5) .
O2 C23 1.285(5) .
N1 C2 1.346(5) .
N1 C15 1.432(5) .
N2 C24 1.340(5) .
N2 C37 1.444(5) .
C1 C6 1.415(5) .
C1 C2 1.448(6) .
C2 C3 1.407(6) .
C3 C4 1.370(6) .
C3 H3A 0.9400 .
C4 C5 1.433(6) .
C4 C7 1.531(6) .
C5 C6 1.365(6) .
C5 H5A 0.9400 .
C6 C11 1.531(6) .
C7 C10 1.495(9) .
C7 C8 1.502(9) .
C7 C9 1.536(11) .
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 1.523(8) .
C11 C12 1.523(6) .
C11 C13 1.540(7) .
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 1.389(6) .
C15 C16 1.393(6) .
C16 C17 1.390(6) .
C16 C21 1.498(7) .
C17 C18 1.365(8) .
C17 H17A 0.9400 .
C18 C19 1.368(8) .
C18 H18A 0.9400 .
C19 C20 1.392(7) .
C19 H19A 0.9400 .
C20 C22 1.502(7) .
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 1.426(5) .
C23 C24 1.447(5) .
C24 C25 1.412(5) .
C25 C26 1.365(5) .
C25 H25A 0.9400 .
C26 C27 1.438(6) .
C26 C29 1.529(6) .
C27 C28 1.369(6) .
C27 H27A 0.9400 .
C28 C33 1.531(5) .
C29 C30 1.523(7) .
C29 C31 1.530(8) .
C29 C32 1.542(8) .
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 1.524(6) .
C33 C36 1.533(7) .
C33 C35 1.535(6) .
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 C42 1.386(6) .
C37 C38 1.389(6) .
C38 C39 1.393(6) .
C38 C43 1.501(7) .
C39 C40 1.362(7) .
C39 H39A 0.9400 .
C40 C41 1.369(7) .
C40 H40A 0.9400 .
C41 C42 1.393(6) .
C41 H41A 0.9400 .
C42 C44 1.504(7) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C43 H43C 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C44 H44C 0.9700 .
