#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015443.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_7015443
loop_
_publ_author_name
'Mason, Kevin'
'Gass, Ian A.'
'White, Fraser J.'
'Papaefstathiou, Giannis S.'
'Brechin, Euan K.'
'Tasker, Peter A.'
_publ_section_title
;
 Hexa- and octanuclear iron(III) salicylaldoxime clusters.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2875
_journal_page_last               2881
_journal_paper_doi               10.1039/c0dt01593h
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'Kevin Mason'
_chemical_formula_moiety         'C72 H74 Br4 Fe8 N10 O18, 2Et2O, MeOH'
_chemical_formula_sum            'C81 H98 Br4 Fe8 N10 O21'
_chemical_formula_weight         2314.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   42.1099(11)
_cell_length_b                   42.1099(11)
_cell_length_c                   13.8971(4)
_cell_measurement_reflns_used    7220
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.521
_cell_measurement_theta_min      2.4905
_cell_volume                     21341.4(10)
_computing_cell_refinement       Saint
_computing_data_reduction        Saint
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0902
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       57
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41524
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.83
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.943
_exptl_absorpt_correction_T_max  0.8117
_exptl_absorpt_correction_T_min  0.6050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             10530
_exptl_crystal_recrystallization_method
'Diffusion of Et2O into MeOH/pyridine solution'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         12493
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0590P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                7412
_reflns_number_total             12493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01593h.txt
_cod_data_source_block           pt9019
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7015443
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.820457(13) 0.182065(13) -0.01626(3) 0.02556(12) Uani 1 1 d U . .
Fe2 Fe 0.867989(13) 0.167269(13) 0.13160(4) 0.02537(12) Uani 1 1 d . . .
Fe3 Fe 0.808118(13) 0.083679(13) 0.22354(4) 0.02689(12) Uani 1 1 d . . .
Fe4 Fe 0.786186(14) 0.036258(14) 0.41066(4) 0.03091(13) Uani 1 1 d . . .
Br1 Br 0.790328(10) 0.161095(11) -0.16897(3) 0.03820(11) Uani 1 1 d U . .
Br2 Br 0.720972(10) -0.013727(10) 0.40408(3) 0.03876(11) Uani 1 1 d . . .
O123 O 0.82203(6) 0.13509(6) 0.21211(16) 0.0254(5) Uani 1 1 d . . .
C1A C 0.86208(9) 0.14776(10) -0.0835(3) 0.0302(8) Uani 1 1 d . . .
O1A O 0.84322(6) 0.15063(6) -0.00747(16) 0.0272(5) Uani 1 1 d . . .
C2A C 0.88643(9) 0.17840(9) -0.1392(3) 0.0276(8) Uani 1 1 d . . .
C3A C 0.90331(10) 0.17263(10) -0.2189(3) 0.0344(9) Uani 1 1 d . . .
H3A H 0.9193 0.1930 -0.2579 0.041 Uiso 1 1 calc R . .
C4A C 0.89748(11) 0.13855(11) -0.2423(3) 0.0401(10) Uani 1 1 d . . .
H4A H 0.9088 0.1352 -0.2976 0.048 Uiso 1 1 calc R . .
C5A C 0.87495(12) 0.10902(11) -0.1844(3) 0.0462(11) Uani 1 1 d . . .
H5A H 0.8716 0.0854 -0.1986 0.055 Uiso 1 1 calc R . .
C6A C 0.85719(10) 0.11358(10) -0.1055(3) 0.0350(9) Uani 1 1 d . . .
H6A H 0.8416 0.0931 -0.0665 0.042 Uiso 1 1 calc R . .
C21A C 0.89763(9) 0.21608(9) -0.1087(2) 0.0273(8) Uani 1 1 d . . .
N22A N 0.87492(7) 0.22142(7) -0.0607(2) 0.0258(6) Uani 1 1 d . . .
O23A O 0.88842(6) 0.25613(6) -0.01870(16) 0.0276(5) Uani 1 1 d . . .
C24A C 0.93565(9) 0.24645(9) -0.1310(3) 0.0329(9) Uani 1 1 d . . .
H24A H 0.9419 0.2673 -0.0886 0.049 Uiso 1 1 calc R . .
H24B H 0.9368 0.2540 -0.1982 0.049 Uiso 1 1 calc R . .
H24C H 0.9531 0.2378 -0.1208 0.049 Uiso 1 1 calc R . .
C1B C 0.94251(9) 0.18735(10) 0.0729(2) 0.0328(9) Uani 1 1 d . . .
O1B O 0.91504(6) 0.19399(7) 0.07593(17) 0.0325(6) Uani 1 1 d . . .
C2B C 0.93844(10) 0.15204(11) 0.0845(3) 0.0350(9) Uani 1 1 d . . .
C3B C 0.97034(11) 0.14937(12) 0.0808(3) 0.0457(10) Uani 1 1 d . . .
H3B H 0.9683 0.1260 0.0888 0.055 Uiso 1 1 calc R . .
C4B C 1.00446(11) 0.17936(13) 0.0659(3) 0.0535(12) Uani 1 1 d . . .
H4B H 1.0255 0.1766 0.0642 0.064 Uiso 1 1 calc R . .
C5B C 1.00800(11) 0.21332(13) 0.0535(3) 0.0519(12) Uani 1 1 d . . .
H5B H 1.0316 0.2340 0.0428 0.062 Uiso 1 1 calc R . .
C6B C 0.97793(10) 0.21779(11) 0.0564(3) 0.0404(10) Uani 1 1 d . . .
H6B H 0.9808 0.2415 0.0472 0.048 Uiso 1 1 calc R . .
C21B C 0.90302(10) 0.11842(10) 0.0991(3) 0.0352(9) Uani 1 1 d . . .
N22B N 0.87400(8) 0.12063(8) 0.1193(2) 0.0288(7) Uani 1 1 d . . .
O23B O 0.84135(6) 0.08736(6) 0.12520(17) 0.0304(6) Uani 1 1 d . . .
C24B C 0.90028(12) 0.08162(12) 0.0907(4) 0.0590(13) Uani 1 1 d . . .
H24D H 0.8745 0.0623 0.0962 0.088 Uiso 1 1 calc R . .
H24E H 0.9146 0.0788 0.1422 0.088 Uiso 1 1 calc R . .
H24F H 0.9099 0.0797 0.0281 0.088 Uiso 1 1 calc R . .
O1C O 0.80699(7) 0.00914(7) 0.4627(2) 0.0418(7) Uani 1 1 d . . .
C1C C 0.83370(12) 0.02175(11) 0.5268(3) 0.0422(10) Uani 1 1 d . . .
C2C C 0.86628(11) 0.05609(11) 0.5186(3) 0.0399(9) Uani 1 1 d . . .
C3C C 0.89461(13) 0.06615(13) 0.5871(3) 0.0513(11) Uani 1 1 d . . .
H3C H 0.9166 0.0891 0.5812 0.062 Uiso 1 1 calc R . .
C4C C 0.89079(15) 0.04327(14) 0.6621(4) 0.0650(14) Uani 1 1 d . . .
H4C H 0.9103 0.0500 0.7064 0.078 Uiso 1 1 calc R . .
C5C C 0.85818(15) 0.01026(14) 0.6726(4) 0.0614(14) Uani 1 1 d . . .
H5C H 0.8550 -0.0051 0.7261 0.074 Uiso 1 1 calc R . .
C6C C 0.83026(13) -0.00043(12) 0.6060(3) 0.0497(11) Uani 1 1 d . . .
H6C H 0.8083 -0.0233 0.6140 0.060 Uiso 1 1 calc R . .
C21C C 0.87200(11) 0.08174(11) 0.4401(3) 0.0388(9) Uani 1 1 d . . .
N22C N 0.84320(8) 0.08056(8) 0.4027(2) 0.0317(7) Uani 1 1 d . . .
O23C O 0.85037(6) 0.10540(6) 0.32813(16) 0.0283(5) Uani 1 1 d . . .
C24C C 0.90936(11) 0.10829(12) 0.4062(3) 0.0529(12) Uani 1 1 d . . .
H24G H 0.9089 0.1119 0.3367 0.079 Uiso 1 1 calc R . .
H24H H 0.9259 0.0988 0.4203 0.079 Uiso 1 1 calc R . .
H24I H 0.9181 0.1318 0.4393 0.079 Uiso 1 1 calc R . .
N1D N 0.76053(8) 0.06197(8) 0.1340(2) 0.0294(7) Uani 1 1 d . . .
C2D C 0.72776(10) 0.03663(10) 0.1702(3) 0.0365(9) Uani 1 1 d . . .
H2D H 0.7262 0.0297 0.2359 0.044 Uiso 1 1 calc R . .
C3D C 0.69665(10) 0.02059(10) 0.1150(3) 0.0336(9) Uani 1 1 d . . .
H3D H 0.6739 0.0028 0.1421 0.040 Uiso 1 1 calc R . .
C4D C 0.69859(11) 0.03048(10) 0.0205(3) 0.0383(9) Uani 1 1 d . . .
H4D H 0.6773 0.0193 -0.0188 0.046 Uiso 1 1 calc R . .
C5D C 0.73156(11) 0.05663(11) -0.0169(3) 0.0385(9) Uani 1 1 d . . .
H5D H 0.7334 0.0642 -0.0820 0.046 Uiso 1 1 calc R . .
C6D C 0.76195(10) 0.07162(10) 0.0417(3) 0.0323(8) Uani 1 1 d . . .
H6D H 0.7848 0.0895 0.0155 0.039 Uiso 1 1 calc R . .
N1E N 0.78232(8) 0.05180(8) 0.5580(2) 0.0318(7) Uani 1 1 d . . .
C2E C 0.76039(11) 0.02612(11) 0.6207(3) 0.0433(10) Uani 1 1 d . . .
H2E H 0.7453 0.0016 0.5991 0.052 Uiso 1 1 calc R . .
C3E C 0.75923(12) 0.03449(13) 0.7174(3) 0.0584(13) Uani 1 1 d . . .
H3E H 0.7438 0.0159 0.7613 0.070 Uiso 1 1 calc R . .
C4E C 0.78042(13) 0.06948(14) 0.7476(3) 0.0638(14) Uani 1 1 d . . .
H4E H 0.7793 0.0758 0.8126 0.077 Uiso 1 1 calc R . .
C5E C 0.80342(11) 0.09567(12) 0.6842(3) 0.0471(11) Uani 1 1 d . . .
H5E H 0.8187 0.1203 0.7045 0.056 Uiso 1 1 calc R . .
C6E C 0.80400(10) 0.08580(10) 0.5916(3) 0.0358(9) Uani 1 1 d . . .
H6E H 0.8207 0.1040 0.5483 0.043 Uiso 1 1 calc R . .
O1F O 0.88810(6) 0.18111(6) 0.26542(17) 0.0276(5) Uani 1 1 d . . .
C2F C 0.92613(9) 0.19588(10) 0.2878(3) 0.0337(9) Uani 1 1 d . . .
H2F1 H 0.9411 0.2096 0.2324 0.050 Uiso 1 1 calc R . .
H2F2 H 0.9308 0.1758 0.3030 0.050 Uiso 1 1 calc R . .
H2F3 H 0.9326 0.2123 0.3434 0.050 Uiso 1 1 calc R . .
O1G O 0.79343(6) 0.03420(6) 0.27106(17) 0.0295(6) Uani 1 1 d . . .
C2G C 0.79665(14) 0.00644(11) 0.2231(3) 0.0550(12) Uani 1 1 d . . .
H2G1 H 0.8000 0.0118 0.1540 0.083 Uiso 1 1 calc R . .
H2G2 H 0.7743 -0.0172 0.2334 0.083 Uiso 1 1 calc R . .
H2G3 H 0.8178 0.0054 0.2485 0.083 Uiso 1 1 calc R . .
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'
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'
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'
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
_geom_angle_publ_flag
O1F Fe1 O1A 96.62(10) 13_655 . ?
O1F Fe1 O23C 92.50(9) 13_655 13_655 ?
O1A Fe1 O23C 156.41(9) . 13_655 ?
O1F Fe1 O123 78.52(9) 13_655 13_655 ?
O1A Fe1 O123 81.04(9) . 13_655 ?
O23C Fe1 O123 79.54(9) 13_655 13_655 ?
O1F Fe1 N22A 160.13(10) 13_655 . ?
O1A Fe1 N22A 81.19(10) . . ?
O23C Fe1 N22A 82.86(10) 13_655 . ?
O123 Fe1 N22A 81.63(9) 13_655 . ?
O1F Fe1 Br1 98.68(7) 13_655 . ?
O1A Fe1 Br1 98.70(7) . . ?
O23C Fe1 Br1 101.36(7) 13_655 . ?
O123 Fe1 Br1 177.12(7) 13_655 . ?
N22A Fe1 Br1 101.18(8) . . ?
O1B Fe2 O123 107.14(10) . 13_655 ?
O1B Fe2 O1F 92.40(10) . . ?
O123 Fe2 O1F 98.73(9) 13_655 . ?
O1B Fe2 O123 168.42(10) . . ?
O123 Fe2 O123 81.99(9) 13_655 . ?
O1F Fe2 O123 78.94(9) . . ?
O1B Fe2 N22B 86.72(11) . . ?
O123 Fe2 N22B 158.73(10) 13_655 . ?
O1F Fe2 N22B 96.67(10) . . ?
O123 Fe2 N22B 86.68(10) . . ?
O1B Fe2 O1A 91.12(10) . . ?
O123 Fe2 O1A 80.20(9) 13_655 . ?
O1F Fe2 O1A 176.47(9) . . ?
O123 Fe2 O1A 97.57(9) . . ?
N22B Fe2 O1A 83.54(10) . . ?
O23B Fe3 O123 92.90(10) . . ?
O23B Fe3 O1G 98.97(10) . . ?
O123 Fe3 O1G 164.98(10) . . ?
O23B Fe3 O23C 91.88(10) . . ?
O123 Fe3 O23C 81.66(9) . . ?
O1G Fe3 O23C 88.76(9) . . ?
O23B Fe3 O23A 167.90(10) . 13_655 ?
O123 Fe3 O23A 92.35(9) . 13_655 ?
O1G Fe3 O23A 74.29(9) . 13_655 ?
O23C Fe3 O23A 78.12(9) . 13_655 ?
O23B Fe3 N1D 96.37(11) . . ?
O123 Fe3 N1D 97.17(10) . . ?
O1G Fe3 N1D 90.65(10) . . ?
O23C Fe3 N1D 171.73(10) . . ?
O23A Fe3 N1D 93.78(10) 13_655 . ?
O1C Fe4 O1G 102.76(11) . . ?
O1C Fe4 O23A 164.37(10) . 13_655 ?
O1G Fe4 O23A 75.15(9) . 13_655 ?
O1C Fe4 N1E 87.05(12) . . ?
O1G Fe4 N1E 166.71(10) . . ?
O23A Fe4 N1E 92.97(10) 13_655 . ?
O1C Fe4 N22C 83.82(11) . . ?
O1G Fe4 N22C 81.93(10) . . ?
O23A Fe4 N22C 80.55(10) 13_655 . ?
N1E Fe4 N22C 90.37(11) . . ?
O1C Fe4 Br2 98.70(8) . . ?
O1G Fe4 Br2 93.22(7) . . ?
O23A Fe4 Br2 96.89(7) 13_655 . ?
N1E Fe4 Br2 94.12(8) . . ?
N22C Fe4 Br2 174.95(8) . . ?
Fe3 O123 Fe2 139.58(12) . 13_655 ?
Fe3 O123 Fe2 116.05(11) . . ?
Fe2 O123 Fe2 98.01(9) 13_655 . ?
Fe3 O123 Fe1 96.52(9) . 13_655 ?
Fe2 O123 Fe1 99.81(10) 13_655 13_655 ?
Fe2 O123 Fe1 97.88(9) . 13_655 ?
O1A C1A C6A 118.2(3) . . ?
O1A C1A C2A 122.2(3) . . ?
C6A C1A C2A 119.6(3) . . ?
C1A O1A Fe1 120.5(2) . . ?
C1A O1A Fe2 121.2(2) . . ?
Fe1 O1A Fe2 98.96(10) . . ?
C3A C2A C1A 118.3(3) . . ?
C3A C2A C21A 119.8(3) . . ?
C1A C2A C21A 121.5(3) . . ?
C4A C3A C2A 121.9(3) . . ?
C4A C3A H3A 119.0 . . ?
C2A C3A H3A 119.0 . . ?
C3A C4A C5A 119.2(4) . . ?
C3A C4A H4A 120.4 . . ?
C5A C4A H4A 120.4 . . ?
C4A C5A C6A 120.5(4) . . ?
C4A C5A H5A 119.8 . . ?
C6A C5A H5A 119.8 . . ?
C1A C6A C5A 120.4(4) . . ?
C1A C6A H6A 119.8 . . ?
C5A C6A H6A 119.8 . . ?
N22A C21A C2A 118.4(3) . . ?
N22A C21A C24A 122.2(3) . . ?
C2A C21A C24A 119.3(3) . . ?
C21A N22A O23A 116.9(3) . . ?
C21A N22A Fe1 128.5(2) . . ?
O23A N22A Fe1 113.90(18) . . ?
N22A O23A Fe4 123.44(18) . 13_655 ?
N22A O23A Fe3 108.12(16) . 13_655 ?
Fe4 O23A Fe3 96.04(9) 13_655 13_655 ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O1B C1B C6B 116.8(4) . . ?
O1B C1B C2B 124.0(3) . . ?
C6B C1B C2B 119.2(3) . . ?
C1B O1B Fe2 131.1(2) . . ?
C3B C2B C1B 117.4(3) . . ?
C3B C2B C21B 118.6(4) . . ?
C1B C2B C21B 123.9(3) . . ?
C4B C3B C2B 122.3(4) . . ?
C4B C3B H3B 118.8 . . ?
C2B C3B H3B 118.8 . . ?
C5B C4B C3B 119.7(4) . . ?
C5B C4B H4B 120.1 . . ?
C3B C4B H4B 120.1 . . ?
C6B C5B C4B 120.9(4) . . ?
C6B C5B H5B 119.6 . . ?
C4B C5B H5B 119.6 . . ?
C5B C6B C1B 120.5(4) . . ?
C5B C6B H6B 119.8 . . ?
C1B C6B H6B 119.8 . . ?
N22B C21B C2B 119.9(3) . . ?
N22B C21B C24B 120.0(3) . . ?
C2B C21B C24B 120.1(3) . . ?
C21B N22B O23B 115.6(3) . . ?
C21B N22B Fe2 129.7(2) . . ?
O23B N22B Fe2 114.5(2) . . ?
N22B O23B Fe3 116.13(19) . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C1C O1C Fe4 124.9(2) . . ?
O1C C1C C6C 118.5(4) . . ?
O1C C1C C2C 123.5(4) . . ?
C6C C1C C2C 117.9(4) . . ?
C1C C2C C3C 119.5(4) . . ?
C1C C2C C21C 122.0(4) . . ?
C3C C2C C21C 118.4(4) . . ?
C4C C3C C2C 121.0(4) . . ?
C4C C3C H3C 119.5 . . ?
C2C C3C H3C 119.5 . . ?
C3C C4C C5C 119.5(5) . . ?
C3C C4C H4C 120.3 . . ?
C5C C4C H4C 120.3 . . ?
C6C C5C C4C 120.6(4) . . ?
C6C C5C H5C 119.7 . . ?
C4C C5C H5C 119.7 . . ?
C5C C6C C1C 121.4(4) . . ?
C5C C6C H6C 119.3 . . ?
C1C C6C H6C 119.3 . . ?
N22C C21C C2C 117.6(3) . . ?
N22C C21C C24C 121.5(3) . . ?
C2C C21C C24C 120.9(3) . . ?
C21C N22C O23C 114.9(3) . . ?
C21C N22C Fe4 128.3(3) . . ?
O23C N22C Fe4 114.30(19) . . ?
N22C O23C Fe1 120.73(19) . 13_655 ?
N22C O23C Fe3 111.47(17) . . ?
Fe1 O23C Fe3 93.30(9) 13_655 . ?
C21C C24C H24G 109.5 . . ?
C21C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C21C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C6D N1D C2D 118.0(3) . . ?
C6D N1D Fe3 122.6(2) . . ?
C2D N1D Fe3 119.4(2) . . ?
N1D C2D C3D 121.9(4) . . ?
N1D C2D H2D 119.0 . . ?
C3D C2D H2D 119.0 . . ?
C4D C3D C2D 119.4(4) . . ?
C4D C3D H3D 120.3 . . ?
C2D C3D H3D 120.3 . . ?
C3D C4D C5D 119.4(3) . . ?
C3D C4D H4D 120.3 . . ?
C5D C4D H4D 120.3 . . ?
C4D C5D C6D 118.7(4) . . ?
C4D C5D H5D 120.6 . . ?
C6D C5D H5D 120.6 . . ?
N1D C6D C5D 122.5(3) . . ?
N1D C6D H6D 118.7 . . ?
C5D C6D H6D 118.7 . . ?
C2E N1E C6E 117.6(3) . . ?
C2E N1E Fe4 119.7(3) . . ?
C6E N1E Fe4 122.4(2) . . ?
N1E C2E C3E 121.4(4) . . ?
N1E C2E H2E 119.3 . . ?
C3E C2E H2E 119.3 . . ?
C4E C3E C2E 119.1(4) . . ?
C4E C3E H3E 120.4 . . ?
C2E C3E H3E 120.4 . . ?
C3E C4E C5E 119.7(4) . . ?
C3E C4E H4E 120.2 . . ?
C5E C4E H4E 120.2 . . ?
C6E C5E C4E 118.6(4) . . ?
C6E C5E H5E 120.7 . . ?
C4E C5E H5E 120.7 . . ?
N1E C6E C5E 123.5(4) . . ?
N1E C6E H6E 118.3 . . ?
C5E C6E H6E 118.3 . . ?
C2F O1F Fe1 127.0(2) . 13_655 ?
C2F O1F Fe2 123.1(2) . . ?
Fe1 O1F Fe2 104.66(10) 13_655 . ?
O1F C2F H2F1 109.5 . . ?
O1F C2F H2F2 109.5 . . ?
H2F1 C2F H2F2 109.5 . . ?
O1F C2F H2F3 109.5 . . ?
H2F1 C2F H2F3 109.5 . . ?
H2F2 C2F H2F3 109.5 . . ?
C2G O1G Fe3 127.6(2) . . ?
C2G O1G Fe4 125.6(2) . . ?
Fe3 O1G Fe4 104.91(11) . . ?
O1G C2G H2G1 109.5 . . ?
O1G C2G H2G2 109.5 . . ?
H2G1 C2G H2G2 109.5 . . ?
O1G C2G H2G3 109.5 . . ?
H2G1 C2G H2G3 109.5 . . ?
H2G2 C2G H2G3 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 O1F 1.960(2) 13_655 ?
Fe1 O1A 1.989(2) . ?
Fe1 O23C 2.047(2) 13_655 ?
Fe1 O123 2.111(2) 13_655 ?
Fe1 N22A 2.142(3) . ?
Fe1 Br1 2.4026(6) . ?
Fe2 O1B 1.887(2) . ?
Fe2 O123 1.993(2) 13_655 ?
Fe2 O1F 2.006(2) . ?
Fe2 O123 2.052(2) . ?
Fe2 N22B 2.109(3) . ?
Fe2 O1A 2.141(2) . ?
Fe3 O23B 1.906(2) . ?
Fe3 O123 1.946(2) . ?
Fe3 O1G 1.967(2) . ?
Fe3 O23C 2.118(2) . ?
Fe3 O23A 2.122(2) 13_655 ?
Fe3 N1D 2.137(3) . ?
Fe4 O1C 1.896(3) . ?
Fe4 O1G 1.972(2) . ?
Fe4 O23A 2.080(2) 13_655 ?
Fe4 N1E 2.180(3) . ?
Fe4 N22C 2.186(3) . ?
Fe4 Br2 2.4900(6) . ?
O123 Fe2 1.993(2) 13_655 ?
O123 Fe1 2.111(2) 13_655 ?
C1A O1A 1.364(4) . ?
C1A C6A 1.382(5) . ?
C1A C2A 1.411(5) . ?
C2A C3A 1.402(5) . ?
C2A C21A 1.473(5) . ?
C3A C4A 1.368(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.383(6) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.394(5) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C21A N22A 1.275(4) . ?
C21A C24A 1.499(4) . ?
N22A O23A 1.403(3) . ?
O23A Fe4 2.080(2) 13_655 ?
O23A Fe3 2.122(2) 13_655 ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C1B O1B 1.319(4) . ?
C1B C6B 1.417(5) . ?
C1B C2B 1.418(5) . ?
C2B C3B 1.404(5) . ?
C2B C21B 1.469(5) . ?
C3B C4B 1.374(6) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.372(6) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.371(6) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C21B N22B 1.301(4) . ?
C21B C24B 1.500(5) . ?
N22B O23B 1.391(3) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
O1C C1C 1.320(5) . ?
C1C C6C 1.403(6) . ?
C1C C2C 1.415(6) . ?
C2C C3C 1.416(6) . ?
C2C C21C 1.468(5) . ?
C3C C4C 1.373(6) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.390(7) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.383(6) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C21C N22C 1.297(5) . ?
C21C C24C 1.479(5) . ?
N22C O23C 1.394(3) . ?
O23C Fe1 2.047(2) 13_655 ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
N1D C6D 1.339(5) . ?
N1D C2D 1.350(4) . ?
C2D C3D 1.370(5) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.367(5) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.372(5) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.375(5) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
N1E C2E 1.336(5) . ?
N1E C6E 1.340(4) . ?
C2E C3E 1.395(6) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.352(6) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.364(6) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.356(5) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
O1F C2F 1.433(4) . ?
O1F Fe1 1.960(2) 13_655 ?
C2F H2F1 0.9800 . ?
C2F H2F2 0.9800 . ?
C2F H2F3 0.9800 . ?
O1G C2G 1.410(4) . ?
C2G H2G1 0.9800 . ?
C2G H2G2 0.9800 . ?
C2G H2G3 0.9800 . ?
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 0.000 0.000 -0.004 1517 320 ' '
2 0.333 0.667 0.793 1515 319 ' '
3 0.667 0.333 0.459 1515 320 ' '
