#------------------------------------------------------------------------------
#$Date: 2019-11-23 04:58:16 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232178 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/71/4347125.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_4347125
loop_
_publ_author_name
'Steinert, Markus'
'Schneider, Benjamin'
'Dechert, Sebastian'
'Demeshko, Serhiy'
'Meyer, Franc'
_publ_section_title
;
 Spin-State Versatility in a Series of Fe4 [2 × 2] Grid Complexes:
 Effects of Counteranions, Lattice Solvent, and Intramolecular
 Cooperativity.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2363
_journal_page_last               2373
_journal_paper_doi               10.1021/acs.inorgchem.5b02762
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C92 H56 Br4 Fe4 N24 4+, 4(B F4 -)'
_chemical_formula_sum            'C92 H56 B4 Br4 F16 Fe4 N24'
_chemical_formula_weight         2387.88
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.1748(5)
_cell_length_b                   24.1748(5)
_cell_length_c                   45.7058(11)
_cell_measurement_reflns_used    72818
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.680
_cell_measurement_theta_min      1.488
_cell_volume                     26711.4(10)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2012)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1112
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            72818
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.680
_diffrn_reflns_theta_max         24.680
_diffrn_reflns_theta_min         1.488
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.5844
_exptl_absorpt_correction_T_min  0.4952
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_description       block
_exptl_crystal_F_000             9472
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.360
_platon_squeeze_details
;
TITL mst29c in I4(1)/acd
CELL   24.1748   24.1748   45.7058     90.00     90.00     90.00
SPGR I41/acd
# Solvent Accessible Volume =   10490.0
# Electrons Found in S.A.V. =    2642.4
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.529 0.005 0.020 !       2.17 eA-3
C102 0.476 0.997 0.023 !       2.08 eA-3
C103 0.987 0.230 0.071 !       1.58 eA-3
C104 0.487 0.730 0.571 !       1.58 eA-3
C105 0.495 0.714 0.070 !       1.53 eA-3
C106 0.012 0.273 0.684 !       1.51 eA-3
C107 0.521 0.699 0.084 !       1.33 eA-3
C108 0.502 0.796 0.170 !       1.32 eA-3
Q109 0.087 0.783 0.231 !       1.25 eA-3
C110 0.683 0.597 0.055 !       1.25 eA-3
C111 0.819 0.133 0.059 !       1.19 eA-3
C112 0.345 0.876 0.072 !       1.12 eA-3
C113 0.118 0.412 0.209 !       1.10 eA-3
C114 0.811 0.094 0.140 !       1.08 eA-3
C115 0.300 0.860 0.036 !       1.07 eA-3
C116 0.658 0.578 0.172 !       1.07 eA-3
C117 0.189 0.393 0.081 !       1.07 eA-3
C118 0.823 0.126 0.019 !       1.05 eA-3
C119 0.321 0.939 0.153 !       1.05 eA-3
C120 0.318 0.959 0.127 !       1.05 eA-3
C121 0.826 0.078 0.124 !       1.04 eA-3
C122 0.855 0.106 0.054 !       1.04 eA-3
C123 0.215 0.385 0.047 !       1.03 eA-3
C124 0.348 0.874 0.184 !       1.01 eA-3
C125 0.477 0.815 0.158 !       1.01 eA-3
C126 0.372 0.929 0.157 !       0.99 eA-3
C127 0.372 0.570 0.656 !       0.99 eA-3
C128 0.156 0.439 0.058 !       0.99 eA-3
C129 0.656 0.594 0.125 !       0.99 eA-3
C130 0.362 0.951 0.132 !       0.98 eA-3
C131 0.373 0.966 0.247 !       0.98 eA-3
C132 0.873 0.466 0.747 !       0.98 eA-3
C133 0.707 0.604 0.031 !       0.98 eA-3
C134 0.721 0.122 0.995 !       0.98 eA-3
C135 0.849 0.096 0.222 !       0.98 eA-3
C136 0.709 0.615 0.071 !       0.97 eA-3
C137 0.868 0.101 0.115 !       0.97 eA-3
C138 0.638 0.529 0.229 !       0.97 eA-3
C139 0.365 0.892 0.089 !       0.97 eA-3
C140 0.193 0.897 0.006 !       0.95 eA-3
C141 0.676 0.110 0.897 !       0.95 eA-3
C142 0.684 0.546 0.229 !       0.94 eA-3
C143 0.188 0.500 0.250 !       0.93 eA-3
C144 0.814 0.040 0.246 !       0.93 eA-3
C145 0.301 0.932 0.043 !       0.92 eA-3
C146 0.731 0.500 0.250 !       0.91 eA-3
C147 0.471 0.705 0.158 !       0.91 eA-3
C148 0.784 0.012 0.235 !       0.89 eA-3
C149 0.319 0.007 0.239 !       0.88 eA-3
C150 0.469 0.792 0.054 !       0.86 eA-3
C151 0.585 0.570 0.211 !       0.86 eA-3
C152 0.208 0.429 0.075 !       0.86 eA-3
C153 0.838 0.037 0.158 !       0.85 eA-3
C154 0.312 0.890 0.165 !       0.84 eA-3
C155 0.123 0.624 0.461 !       0.83 eA-3
C156 0.377 0.876 0.039 !       0.83 eA-3
C157 0.189 0.454 0.059 !       0.83 eA-3
C158 0.665 0.556 0.081 !       0.82 eA-3
C159 0.537 0.692 0.098 !       0.80 eA-3
C160 0.385 0.906 0.142 !       0.79 eA-3
C161 0.325 0.937 0.023 !       0.78 eA-3
C162 0.636 0.365 0.469 !       0.77 eA-3
C163 0.690 0.619 0.217 !       0.76 eA-3
C164 0.251 0.859 0.001 !       0.72 eA-3
C165 0.401 0.943 0.239 !       0.71 eA-3
C166 0.670 0.068-0.001 !       0.70 eA-3
C167 0.656 0.101 0.013 !       0.69 eA-3
C168 0.800 0.124 0.179 !       0.69 eA-3
C169 0.504 0.200 0.354 !       0.67 eA-3
C170 1.004 0.700 0.854 !       0.67 eA-3
C171 0.996 0.300 0.146 !       0.67 eA-3
C172 0.507 0.803 0.104 !       0.67 eA-3
C173 0.370 0.830 0.044 !       0.67 eA-3
C174 0.503 0.297 0.866 !       0.67 eA-3
C175 0.406 0.959 0.192 !       0.66 eA-3
Q176 0.937 0.876 0.149 !       0.66 eA-3
Q177 0.508 0.824 0.009 !       0.65 eA-3
C178 0.363 0.970 0.102 !       0.65 eA-3
C179 0.971 0.237 0.135 !       0.64 eA-3
C180 0.765 0.054 0.033 !       0.64 eA-3
Q181 0.416 0.139 0.118 !       0.63 eA-3
C182 0.306 0.960 0.084 !       0.62 eA-3
C183 0.302 0.867 0.191 !       0.60 eA-3
C184 0.392 0.866 0.071 !       0.60 eA-3
C185 0.561 0.677 0.084 !       0.60 eA-3
C186 0.289 0.318 0.241 !       0.60 eA-3
C187 0.450 0.751 0.043 !       0.58 eA-3
C188 0.640 0.477 0.224 !       0.57 eA-3
C189 0.500 0.750 0.141 !       0.56 eA-3
C190 0.530 0.655 0.091 !       0.56 eA-3
C191 0.337 0.858 0.149 !       0.55 eA-3
C192 0.337 0.360 0.852 !       0.55 eA-3
C193 0.217 0.519 0.227 !       0.55 eA-3
C194 0.438 0.842 0.074 !       0.53 eA-3
C195 0.409 0.947 0.036 !       0.53 eA-3
C196 0.549 0.697 0.125 !       0.52 eA-3
C197 0.402 0.938 0.144 !       0.51 eA-3
Q198 0.957 0.658 0.006 !       0.51 eA-3
C199 0.909 0.173 0.200 !       0.51 eA-3
;
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         5644
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0812
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0859P)²+35.3497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3894
_reflns_number_total             5644
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02762_si_002.cif
_cod_data_source_block           1e-mst29c_sq
_cod_original_cell_volume        26711.4(13)
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               4347125
_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   0.486
_shelx_estimated_absorpt_t_max   0.582
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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 0.55743(4) 0.86581(4) 0.87002(2) 0.0684(3) Uani 1 1 d . . . . .
Br1 Br 0.49638(4) 0.82727(4) 0.99348(2) 0.1175(4) Uani 1 1 d . . . . .
N1 N 0.5068(2) 0.83614(19) 0.90512(10) 0.0663(12) Uani 1 1 d . . . . .
N2 N 0.4559(2) 0.81356(19) 0.90790(9) 0.0649(12) Uani 1 1 d . . . . .
N3 N 0.6076(2) 0.8725(2) 0.90852(11) 0.0735(13) Uani 1 1 d . . . . .
N4 N 0.6435(2) 0.8927(2) 0.85518(13) 0.0916(16) Uani 1 1 d . . . . .
N5 N 0.3578(2) 0.7756(2) 0.92118(10) 0.0723(13) Uani 1 1 d . . . . .
N6 N 0.2974(2) 0.7756(2) 0.87404(11) 0.0867(15) Uani 1 1 d . . . . .
C1 C 0.4895(3) 0.8240(3) 0.95274(12) 0.0779(18) Uani 1 1 d . . . . .
C2 C 0.5275(3) 0.8425(2) 0.93232(12) 0.0713(16) Uani 1 1 d . . . . .
C3 C 0.4450(3) 0.8049(2) 0.93650(11) 0.0702(16) Uani 1 1 d . . . . .
C4 C 0.5841(3) 0.8648(3) 0.93456(13) 0.0812(18) Uani 1 1 d . . . . .
C5 C 0.6129(4) 0.8787(3) 0.96017(15) 0.103(2) Uani 1 1 d . . . . .
H5 H 0.5962 0.8747 0.9784 0.123 Uiso 1 1 calc R U . . .
C6 C 0.6658(4) 0.8982(4) 0.9579(2) 0.136(4) Uani 1 1 d . . . . .
H6 H 0.6855 0.9075 0.9747 0.164 Uiso 1 1 calc R U . . .
C7 C 0.6897(4) 0.9041(4) 0.9311(2) 0.118(3) Uani 1 1 d . . . . .
H7 H 0.7259 0.9169 0.9295 0.141 Uiso 1 1 calc R U . . .
C8 C 0.6598(3) 0.8908(3) 0.90652(16) 0.0860(19) Uani 1 1 d . . . . .
C9 C 0.6804(3) 0.8958(3) 0.87700(17) 0.0879(19) Uani 1 1 d . . . . .
C10 C 0.7370(4) 0.9020(4) 0.8700(3) 0.130(3) Uani 1 1 d . . . . .
H10 H 0.7633 0.9038 0.8849 0.156 Uiso 1 1 calc R U . . .
C11 C 0.7530(4) 0.9054(5) 0.8417(3) 0.144(4) Uani 1 1 d . . . . .
H11 H 0.7902 0.9099 0.8371 0.173 Uiso 1 1 calc R U . . .
C12 C 0.7162(4) 0.9025(4) 0.8204(2) 0.131(3) Uani 1 1 d . . . . .
H12 H 0.7271 0.9040 0.8009 0.158 Uiso 1 1 calc R U . . .
C13 C 0.6604(3) 0.8971(3) 0.82805(18) 0.109(3) Uani 1 1 d . . . . .
H13 H 0.6341 0.8967 0.8132 0.131 Uiso 1 1 calc R U . . .
C14 C 0.3917(3) 0.7807(3) 0.94420(12) 0.0769(17) Uani 1 1 d . . . . .
C15 C 0.3749(4) 0.7643(3) 0.97196(14) 0.102(2) Uani 1 1 d . . . . .
H15 H 0.3985 0.7673 0.9880 0.123 Uiso 1 1 calc R U . . .
C16 C 0.3213(4) 0.7431(4) 0.97496(19) 0.124(3) Uani 1 1 d . . . . .
H16 H 0.3090 0.7315 0.9932 0.149 Uiso 1 1 calc R U . . .
C17 C 0.2877(4) 0.7395(4) 0.95202(18) 0.112(3) Uani 1 1 d . . . . .
H17 H 0.2520 0.7258 0.9543 0.135 Uiso 1 1 calc R U . . .
C18 C 0.3059(3) 0.7561(3) 0.92475(14) 0.0820(18) Uani 1 1 d . . . . .
C19 C 0.2732(3) 0.7543(3) 0.89776(15) 0.0856(18) Uani 1 1 d . . . . .
C20 C 0.2216(4) 0.7298(4) 0.8966(2) 0.126(3) Uani 1 1 d . . . . .
H20 H 0.2063 0.7142 0.9134 0.151 Uiso 1 1 calc R U . . .
C21 C 0.1932(4) 0.7284(5) 0.8711(3) 0.151(4) Uani 1 1 d . . . . .
H21 H 0.1579 0.7132 0.8704 0.181 Uiso 1 1 calc R U . . .
C22 C 0.2165(4) 0.7494(5) 0.8466(2) 0.144(4) Uani 1 1 d . . . . .
H22 H 0.1983 0.7480 0.8286 0.172 Uiso 1 1 calc R U . . .
C23 C 0.2696(3) 0.7735(4) 0.84912(18) 0.124(3) Uani 1 1 d . . . . .
H23 H 0.2858 0.7886 0.8325 0.149 Uiso 1 1 calc R U . . .
B1A B 0.3513(6) 0.6291(6) 1.0458(3) 0.137(6) Uani 0.733(11) 1 d D U P A 1
F1A F 0.3420(7) 0.6796(6) 1.0344(5) 0.230(7) Uani 0.733(11) 1 d D U P A 1
F2A F 0.4030(4) 0.6143(6) 1.0389(3) 0.197(6) Uani 0.733(11) 1 d D U P A 1
F3A F 0.3458(7) 0.6313(8) 1.0747(2) 0.183(6) Uani 0.733(11) 1 d D U P A 1
F4A F 0.3172(5) 0.5911(6) 1.0353(2) 0.219(5) Uani 0.733(11) 1 d D U P A 1
B1B B 0.3400(13) 0.6358(13) 1.0401(7) 0.137(6) Uani 0.267(11) 1 d D U P A 2
F1B F 0.366(2) 0.6845(15) 1.0390(14) 0.230(7) Uani 0.267(11) 1 d D U P A 2
F2B F 0.3737(14) 0.5962(17) 1.0309(10) 0.197(6) Uani 0.267(11) 1 d D U P A 2
F3B F 0.325(2) 0.625(3) 1.0673(6) 0.183(6) Uani 0.267(11) 1 d D U P A 2
F4B F 0.2956(12) 0.6380(18) 1.0231(6) 0.219(5) Uani 0.267(11) 1 d D U P A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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
N5 Fe1 N1 123.79(18) 19_577 .
N5 Fe1 N3 155.0(2) 19_577 .
N1 Fe1 N3 74.55(19) . .
N5 Fe1 N2 75.1(2) 19_577 19_577
N1 Fe1 N2 102.31(17) . 19_577
N3 Fe1 N2 120.50(19) . 19_577
N5 Fe1 N6 72.8(2) 19_577 19_577
N1 Fe1 N6 91.51(19) . 19_577
N3 Fe1 N6 91.36(19) . 19_577
N2 Fe1 N6 147.53(18) 19_577 19_577
N5 Fe1 N4 88.9(2) 19_577 .
N1 Fe1 N4 147.0(2) . .
N3 Fe1 N4 72.9(2) . .
N2 Fe1 N4 89.45(19) 19_577 .
N6 Fe1 N4 94.7(2) 19_577 .
C2 N1 N2 107.2(5) . .
C2 N1 Fe1 116.2(4) . .
N2 N1 Fe1 136.5(3) . .
C3 N2 N1 109.4(5) . .
C3 N2 Fe1 113.9(4) . 28_657
N1 N2 Fe1 134.7(3) . 28_657
C4 N3 C8 120.6(6) . .
C4 N3 Fe1 118.7(4) . .
C8 N3 Fe1 120.1(4) . .
C13 N4 C9 119.5(7) . .
C13 N4 Fe1 126.1(5) . .
C9 N4 Fe1 113.7(5) . .
C14 N5 C18 120.4(5) . .
C14 N5 Fe1 118.5(4) . 28_657
C18 N5 Fe1 120.8(4) . 28_657
C23 N6 C19 117.5(6) . .
C23 N6 Fe1 126.2(5) . 28_657
C19 N6 Fe1 116.2(4) . 28_657
C2 C1 C3 105.1(5) . .
C2 C1 Br1 126.8(5) . .
C3 C1 Br1 128.0(5) . .
N1 C2 C1 109.9(6) . .
N1 C2 C4 116.7(6) . .
C1 C2 C4 133.4(5) . .
N2 C3 C1 108.4(6) . .
N2 C3 C14 118.0(5) . .
C1 C3 C14 133.6(5) . .
N3 C4 C5 120.0(7) . .
N3 C4 C2 112.7(5) . .
C5 C4 C2 127.3(7) . .
C6 C5 C4 118.9(8) . .
C7 C6 C5 120.1(8) . .
C6 C7 C8 119.2(8) . .
N3 C8 C7 121.1(7) . .
N3 C8 C9 114.6(6) . .
C7 C8 C9 124.3(7) . .
N4 C9 C10 118.9(8) . .
N4 C9 C8 117.5(6) . .
C10 C9 C8 123.6(7) . .
C11 C10 C9 119.8(9) . .
C12 C11 C10 120.7(9) . .
C11 C12 C13 118.1(9) . .
N4 C13 C12 123.0(8) . .
N5 C14 C15 120.8(7) . .
N5 C14 C3 112.9(5) . .
C15 C14 C3 126.3(7) . .
C14 C15 C16 117.6(7) . .
C17 C16 C15 120.8(7) . .
C16 C17 C18 119.9(8) . .
N5 C18 C17 120.4(7) . .
N5 C18 C19 114.1(5) . .
C17 C18 C19 125.5(7) . .
N6 C19 C20 121.9(7) . .
N6 C19 C18 115.9(6) . .
C20 C19 C18 122.1(7) . .
C21 C20 C19 120.1(8) . .
C20 C21 C22 119.6(9) . .
C21 C22 C23 117.6(9) . .
N6 C23 C22 123.2(7) . .
F4A B1A F3A 109.1(10) . .
F4A B1A F2A 108.1(10) . .
F3A B1A F2A 109.8(11) . .
F4A B1A F1A 112.6(11) . .
F3A B1A F1A 109.4(10) . .
F2A B1A F1A 107.8(9) . .
F3B B1B F2B 109.5(13) . .
F3B B1B F4B 109.4(13) . .
F2B B1B F4B 109.8(13) . .
F3B B1B F1B 109.9(13) . .
F2B B1B F1B 109.6(13) . .
F4B B1B F1B 108.7(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N5 2.132(4) 19_577
Fe1 N1 2.141(5) .
Fe1 N3 2.144(5) .
Fe1 N2 2.158(5) 19_577
Fe1 N6 2.252(5) 19_577
Fe1 N4 2.283(6) .
Br1 C1 1.871(6) .
N1 C2 1.348(7) .
N1 N2 1.352(6) .
N2 C3 1.350(6) .
N2 Fe1 2.158(5) 28_657
N3 C4 1.333(8) .
N3 C8 1.340(8) .
N4 C13 1.310(9) .
N4 C9 1.340(8) .
N5 C14 1.340(8) .
N5 C18 1.350(8) .
N5 Fe1 2.132(4) 28_657
N6 C23 1.323(9) .
N6 C19 1.335(8) .
N6 Fe1 2.251(5) 28_657
C1 C2 1.383(9) .
C1 C3 1.387(9) .
C2 C4 1.474(9) .
C3 C14 1.458(9) .
C4 C5 1.402(9) .
C5 C6 1.368(12) .
C6 C7 1.360(13) .
C7 C8 1.375(10) .
C8 C9 1.443(10) .
C9 C10 1.414(11) .
C10 C11 1.355(13) .
C11 C12 1.318(13) .
C12 C13 1.400(11) .
C14 C15 1.390(9) .
C15 C16 1.402(12) .
C16 C17 1.329(12) .
C17 C18 1.381(9) .
C18 C19 1.465(9) .
C19 C20 1.383(11) .
C20 C21 1.353(12) .
C21 C22 1.353(12) .
C22 C23 1.414(11) .
B1A F4A 1.325(12) .
B1A F3A 1.331(11) .
B1A F2A 1.337(12) .
B1A F1A 1.347(12) .
B1B F3B 1.321(15) .
B1B F2B 1.325(15) .
B1B F4B 1.330(16) .
B1B F1B 1.335(16) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.003 0.003 10450 2646 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 2 0 2.383
2 6 0 5.334
