#------------------------------------------------------------------------------
#$Date: 2018-09-02 04:34:02 +0300 (Sun, 02 Sep 2018) $
#$Revision: 210347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/62/4316284.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_4316284
loop_
_publ_author_name
'Hijazi, Ismail'
'Roisnel, Thierry'
'Even-Hernandez, Pascale'
'Geneste, Florence'
'Cador, Olivier'
'Guizouarn, Thierry'
'Boitrel, Bernard'
_publ_section_title
;
 Structural Characterization of Zinc and Iron (II/III) Complexes of a
 Porphyrin Bearing Two Built-in Nitrogen Bases. An Example of High-Spin
 Diaqua-Iron(III) Bromo Complex
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7536
_journal_page_last               7544
_journal_paper_doi               10.1021/ic1009384
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C88 H64 Br2 Fe N12 O6'
_chemical_formula_sum            'C88 H64 Br2 Fe N12 O6'
_chemical_formula_weight         1601.18
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2009-10-19T17:30:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.7796(5)
_cell_length_b                   27.5987(9)
_cell_length_c                   49.8342(17)
_cell_measurement_reflns_used    4112
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.39
_cell_measurement_theta_min      2.69
_cell_measurement_wavelength     0.71073
_cell_volume                     17576.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.1354
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            36158
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6560
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.131(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         9996
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1249P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2249
_reflns_number_gt                5245
_reflns_number_total             9996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009384_si_003.cif
_cod_data_source_block           sq
_cod_database_code               4316284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.5 0 0.19357(3) 0.0310(3) Uani 1 2 d S . .
O1 O 0.6282(4) 0.04695(19) 0.19214(11) 0.0444(12) Uani 1 1 d . . .
N1 N 0.5 0 0.15144(19) 0.045(2) Uani 1 2 d S . .
N2 N 0.5971(4) -0.0596(2) 0.19390(12) 0.0369(14) Uani 1 1 d . . .
N3 N 0.5 0 0.23388(17) 0.0316(19) Uani 1 2 d S . .
C1 C 0.5385(8) -0.0148(4) 0.10892(17) 0.056(2) Uani 1 1 d . . .
H1 H 0.5749 -0.0263 0.0936 0.067 Uiso 1 1 calc R . .
C2 C 0.5595(6) -0.0273(3) 0.13580(15) 0.0390(19) Uani 1 1 d . . .
C3 C 0.6286(6) -0.0662(3) 0.14512(16) 0.049(2) Uani 1 1 d . . .
C4 C 0.6411(6) -0.0795(3) 0.17089(15) 0.0372(18) Uani 1 1 d . . .
C5 C 0.7124(6) -0.1186(3) 0.17990(16) 0.0377(18) Uani 1 1 d . . .
H5 H 0.7561 -0.1381 0.1689 0.045 Uiso 1 1 calc R . .
C6 C 0.7031(6) -0.1207(3) 0.20649(19) 0.0433(18) Uani 1 1 d . . .
H6 H 0.7361 -0.144 0.2177 0.052 Uiso 1 1 calc R . .
C7 C 0.6363(6) -0.0829(2) 0.21560(15) 0.0352(18) Uani 1 1 d . . .
C8 C 0.6168(7) -0.0706(3) 0.24245(16) 0.045(2) Uani 1 1 d . . .
C9 C 0.5537(6) -0.0318(2) 0.25086(13) 0.0312(15) Uani 1 1 d . . .
C10 C 0.5292(6) -0.0200(3) 0.27836(16) 0.0406(19) Uani 1 1 d . . .
H10 H 0.551 -0.0376 0.2938 0.049 Uiso 1 1 calc R . .
C21 C 0.6931(7) -0.0903(3) 0.12375(16) 0.049(2) Uani 1 1 d . . .
C22 C 0.6691(8) -0.1338(4) 0.11362(18) 0.069(3) Uani 1 1 d . . .
H22 H 0.6059 -0.149 0.1191 0.082 Uiso 1 1 calc R . .
C23 C 0.7333(9) -0.1579(4) 0.0952(2) 0.086(4) Uani 1 1 d . . .
H23 H 0.7107 -0.187 0.0869 0.103 Uiso 1 1 calc R . .
C24 C 0.8317(8) -0.1382(4) 0.0893(2) 0.078(3) Uani 1 1 d . . .
H24 H 0.8809 -0.1557 0.0788 0.094 Uiso 1 1 calc R . .
C25 C 0.8554(8) -0.0925(4) 0.0992(2) 0.076(3) Uani 1 1 d . . .
H25 H 0.9183 -0.0775 0.0934 0.092 Uiso 1 1 calc R . .
C26 C 0.7916(6) -0.0678(3) 0.11710(16) 0.046(2) Uani 1 1 d . . .
N27 N 0.8210(6) -0.0254(3) 0.12816(15) 0.057(2) Uani 1 1 d . . .
H27 H 0.8294 -0.0236 0.1457 0.068 Uiso 1 1 calc R . .
C28 C 0.8379(9) 0.0147(5) 0.1128(2) 0.075(3) Uani 1 1 d . . .
O29 O 0.8315(9) 0.0143(3) 0.08823(16) 0.119(4) Uani 1 1 d . . .
C30 C 0.8687(8) 0.0634(4) 0.1269(2) 0.063(3) Uani 1 1 d . . .
C31 C 0.8435(10) 0.1025(4) 0.1131(2) 0.080(3) Uani 1 1 d . . .
H31 H 0.8054 0.0997 0.0968 0.096 Uiso 1 1 calc R . .
C32 C 0.8745(12) 0.1493(5) 0.1231(2) 0.093(4) Uani 1 1 d . . .
H32 H 0.8595 0.1781 0.1134 0.111 Uiso 1 1 calc R . .
C33 C 0.9261(8) 0.1504(4) 0.1469(2) 0.066(3) Uani 1 1 d . . .
H33 H 0.9474 0.1807 0.1541 0.08 Uiso 1 1 calc R . .
C34 C 0.9479(7) 0.1082(3) 0.16071(18) 0.051(2) Uani 1 1 d . . .
C35 C 0.9222(7) 0.0638(4) 0.1509(2) 0.062(3) Uani 1 1 d . . .
H35 H 0.9399 0.0348 0.1601 0.074 Uiso 1 1 calc R . .
C36 C 1.0043(7) 0.1099(3) 0.18792(19) 0.054(3) Uani 1 1 d . . .
H36A H 1.0549 0.0828 0.1886 0.065 Uiso 1 1 calc R . .
H36B H 1.0451 0.1404 0.1888 0.065 Uiso 1 1 calc R . .
N37 N 0.9357(5) 0.1070(2) 0.21260(15) 0.0480(18) Uani 1 1 d . . .
C38 C 0.8437(7) 0.1414(3) 0.2106(2) 0.063(2) Uani 1 1 d . . .
H38A H 0.7977 0.1301 0.1958 0.075 Uiso 1 1 calc R . .
H38B H 0.8705 0.1737 0.2054 0.075 Uiso 1 1 calc R . .
C39 C 0.7767(8) 0.1473(3) 0.2360(2) 0.064(3) Uani 1 1 d . . .
C40 C 0.7796(10) 0.1910(4) 0.2483(2) 0.079(3) Uani 1 1 d . . .
H40 H 0.8242 0.2149 0.2408 0.095 Uiso 1 1 calc R . .
N41 N 0.7240(9) 0.2035(4) 0.2706(2) 0.102(4) Uani 1 1 d . . .
C42 C 0.6533(10) 0.1663(5) 0.2792(3) 0.093(4) Uani 1 1 d . . .
H42 H 0.6084 0.172 0.294 0.111 Uiso 1 1 calc R . .
C43 C 0.6496(9) 0.1234(4) 0.2664(3) 0.090(4) Uani 1 1 d . . .
H43 H 0.6031 0.0994 0.273 0.108 Uiso 1 1 calc R . .
C44 C 0.7103(10) 0.1124(4) 0.2441(2) 0.078(3) Uani 1 1 d . . .
H44 H 0.7052 0.0822 0.2351 0.094 Uiso 1 1 calc R . .
C45 C 1.0038(7) 0.1122(3) 0.23804(19) 0.054(2) Uani 1 1 d . . .
H45A H 1.0668 0.0916 0.236 0.065 Uiso 1 1 calc R . .
H45B H 1.0276 0.1463 0.2395 0.065 Uiso 1 1 calc R . .
C46 C 0.9495(7) 0.0987(3) 0.2634(2) 0.057(2) Uani 1 1 d . . .
C47 C 0.9359(8) 0.1342(4) 0.2838(2) 0.070(3) Uani 1 1 d . . .
H47 H 0.9618 0.1661 0.2811 0.084 Uiso 1 1 calc R . .
C48 C 0.8874(9) 0.1233(4) 0.3069(2) 0.072(3) Uani 1 1 d . . .
H48 H 0.881 0.1473 0.3204 0.086 Uiso 1 1 calc R . .
C49 C 0.8446(8) 0.0757(4) 0.3113(2) 0.069(3) Uani 1 1 d . . .
H49 H 0.8071 0.0681 0.3272 0.083 Uiso 1 1 calc R . .
C50 C 0.8602(7) 0.0421(4) 0.29178(18) 0.056(2) Uani 1 1 d . . .
C51 C 0.9136(6) 0.0535(3) 0.26811(17) 0.047(2) Uani 1 1 d . . .
H51 H 0.9248 0.0289 0.2551 0.057 Uiso 1 1 calc R . .
C52 C 0.8184(10) -0.0112(6) 0.2979(2) 0.082(4) Uani 1 1 d . . .
O53 O 0.8058(8) -0.0230(3) 0.32046(14) 0.096(3) Uani 1 1 d . . .
N54 N 0.7935(6) -0.0373(3) 0.27593(14) 0.0511(19) Uani 1 1 d . . .
H54 H 0.8026 -0.0244 0.2599 0.061 Uiso 1 1 calc R . .
C55 C 0.7528(7) -0.0855(3) 0.27795(16) 0.048(2) Uani 1 1 d . . .
C56 C 0.8082(7) -0.1161(3) 0.29501(16) 0.049(2) Uani 1 1 d . . .
H56 H 0.8647 -0.104 0.3054 0.059 Uiso 1 1 calc R . .
C57 C 0.7783(8) -0.1665(4) 0.29658(17) 0.064(3) Uani 1 1 d . . .
H57 H 0.8167 -0.1889 0.3072 0.076 Uiso 1 1 calc R . .
C58 C 0.6935(8) -0.1805(3) 0.28231(19) 0.055(2) Uani 1 1 d . . .
H58 H 0.6701 -0.213 0.2842 0.066 Uiso 1 1 calc R . .
C59 C 0.6378(7) -0.1499(3) 0.26490(18) 0.047(2) Uani 1 1 d . . .
H59 H 0.5807 -0.1618 0.2546 0.056 Uiso 1 1 calc R . .
C60 C 0.6690(6) -0.1009(2) 0.26306(15) 0.0348(17) Uani 1 1 d . . .
Br2 Br 0.84235(6) -0.00319(3) 0.206741(17) 0.0490(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 0 '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 0.006 '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
_geom_angle_publ_flag
N3 Fe1 N2 89.54(17) . . ?
N3 Fe1 N2 89.54(17) . 2_655 ?
N2 Fe1 N2 179.1(3) . 2_655 ?
N3 Fe1 O1 91.94(16) . . ?
N2 Fe1 O1 91.3(2) . . ?
N2 Fe1 O1 88.7(2) 2_655 . ?
N3 Fe1 O1 91.94(16) . 2_655 ?
N2 Fe1 O1 88.7(2) . 2_655 ?
N2 Fe1 O1 91.3(2) 2_655 2_655 ?
O1 Fe1 O1 176.1(3) . 2_655 ?
N3 Fe1 N1 180.0000(10) . . ?
N2 Fe1 N1 90.46(17) . . ?
N2 Fe1 N1 90.46(17) 2_655 . ?
O1 Fe1 N1 88.06(16) . . ?
O1 Fe1 N1 88.06(16) 2_655 . ?
C2 N1 C2 107.9(10) 2_655 . ?
C2 N1 Fe1 126.0(5) 2_655 . ?
C2 N1 Fe1 126.0(5) . . ?
C7 N2 C4 108.7(5) . . ?
C7 N2 Fe1 127.5(5) . . ?
C4 N2 Fe1 123.5(5) . . ?
C9 N3 C9 105.6(8) 2_655 . ?
C9 N3 Fe1 127.2(4) 2_655 . ?
C9 N3 Fe1 127.2(4) . . ?
C1 C1 C2 107.7(5) 2_655 . ?
C1 C1 H1 126.2 2_655 . ?
C2 C1 H1 126.2 . . ?
N1 C2 C1 108.1(8) . . ?
N1 C2 C3 125.2(7) . . ?
C1 C2 C3 126.6(7) . . ?
C4 C3 C2 125.1(7) . . ?
C4 C3 C21 119.4(8) . . ?
C2 C3 C21 115.5(7) . . ?
C3 C4 N2 129.1(7) . . ?
C3 C4 C5 124.2(7) . . ?
N2 C4 C5 106.7(6) . . ?
C6 C5 C4 106.2(7) . . ?
C6 C5 H5 126.9 . . ?
C4 C5 H5 126.9 . . ?
C5 C6 C7 109.8(7) . . ?
C5 C6 H6 125.1 . . ?
C7 C6 H6 125.1 . . ?
N2 C7 C8 125.5(6) . . ?
N2 C7 C6 108.4(6) . . ?
C8 C7 C6 126.1(8) . . ?
C7 C8 C9 124.8(7) . . ?
C7 C8 C60 116.4(7) . . ?
C9 C8 C60 118.8(7) . . ?
N3 C9 C8 125.4(6) . . ?
N3 C9 C10 109.0(6) . . ?
C8 C9 C10 125.5(6) . . ?
C10 C10 C9 108.0(4) 2_655 . ?
C10 C10 H10 126 2_655 . ?
C9 C10 H10 126 . . ?
C22 C21 C26 120.0(8) . . ?
C22 C21 C3 122.6(7) . . ?
C26 C21 C3 116.8(7) . . ?
C21 C22 C23 122.6(9) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C24 C23 C22 118.7(9) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C25 C24 C23 118.3(9) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 123.1(9) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 H25 118.4 . . ?
N27 C26 C25 121.8(8) . . ?
N27 C26 C21 121.5(7) . . ?
C25 C26 C21 116.6(8) . . ?
C26 N27 C28 121.3(8) . . ?
C26 N27 H27 119.4 . . ?
C28 N27 H27 119.4 . . ?
O29 C28 N27 123.0(12) . . ?
O29 C28 C30 118.2(12) . . ?
N27 C28 C30 118.8(8) . . ?
C31 C30 C35 124.6(11) . . ?
C31 C30 C28 113.8(10) . . ?
C35 C30 C28 121.5(10) . . ?
C30 C31 C32 119.0(12) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 117.2(11) . . ?
C33 C32 H32 121.4 . . ?
C31 C32 H32 121.4 . . ?
C32 C33 C34 120.9(11) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 122.2(10) . . ?
C35 C34 C36 117.2(9) . . ?
C33 C34 C36 120.6(9) . . ?
C34 C35 C30 116.0(10) . . ?
C34 C35 H35 122 . . ?
C30 C35 H35 122 . . ?
N37 C36 C34 116.3(7) . . ?
N37 C36 H36A 108.2 . . ?
C34 C36 H36A 108.2 . . ?
N37 C36 H36B 108.2 . . ?
C34 C36 H36B 108.2 . . ?
H36A C36 H36B 107.4 . . ?
C36 N37 C38 111.3(7) . . ?
C36 N37 C45 109.6(7) . . ?
C38 N37 C45 115.8(7) . . ?
N37 C38 C39 116.3(8) . . ?
N37 C38 H38A 108.2 . . ?
C39 C38 H38A 108.2 . . ?
N37 C38 H38B 108.2 . . ?
C39 C38 H38B 108.2 . . ?
H38A C38 H38B 107.4 . . ?
C44 C39 C40 121.1(12) . . ?
C44 C39 C38 121.6(10) . . ?
C40 C39 C38 116.9(9) . . ?
C39 C40 N41 125.6(12) . . ?
C39 C40 H40 117.2 . . ?
N41 C40 H40 117.2 . . ?
C40 N41 C42 113.0(11) . . ?
C43 C42 N41 120.8(12) . . ?
C43 C42 H42 119.6 . . ?
N41 C42 H42 119.6 . . ?
C42 C43 C44 123.5(12) . . ?
C42 C43 H43 118.3 . . ?
C44 C43 H43 118.3 . . ?
C39 C44 C43 115.9(12) . . ?
C39 C44 H44 122.1 . . ?
C43 C44 H44 122.1 . . ?
C46 C45 N37 114.2(7) . . ?
C46 C45 H45A 108.7 . . ?
N37 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
N37 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
C51 C46 C47 118.0(10) . . ?
C51 C46 C45 122.7(9) . . ?
C47 C46 C45 119.3(9) . . ?
C48 C47 C46 121.0(10) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 120.9(9) . . ?
C47 C48 H48 119.6 . . ?
C49 C48 H48 119.6 . . ?
C50 C49 C48 117.0(10) . . ?
C50 C49 H49 121.5 . . ?
C48 C49 H49 121.5 . . ?
C49 C50 C51 121.6(10) . . ?
C49 C50 C52 116.2(10) . . ?
C51 C50 C52 122.1(8) . . ?
C46 C51 C50 121.4(9) . . ?
C46 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
O53 C52 N54 126.3(13) . . ?
O53 C52 C50 118.9(11) . . ?
N54 C52 C50 114.6(9) . . ?
C52 N54 C55 121.7(9) . . ?
C52 N54 H54 119.2 . . ?
C55 N54 H54 119.2 . . ?
C60 C55 C56 122.7(8) . . ?
C60 C55 N54 122.3(7) . . ?
C56 C55 N54 114.9(8) . . ?
C55 C56 C57 118.8(9) . . ?
C55 C56 H56 120.6 . . ?
C57 C56 H56 120.6 . . ?
C58 C57 C56 117.2(8) . . ?
C58 C57 H57 121.4 . . ?
C56 C57 H57 121.4 . . ?
C57 C58 C59 124.1(8) . . ?
C57 C58 H58 118 . . ?
C59 C58 H58 118 . . ?
C58 C59 C60 118.2(8) . . ?
C58 C59 H59 120.9 . . ?
C60 C59 H59 120.9 . . ?
C55 C60 C59 118.9(7) . . ?
C55 C60 C8 123.5(7) . . ?
C59 C60 C8 117.2(7) . . ?
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 N3 2.009(9) . ?
Fe1 N2 2.061(6) . ?
Fe1 N2 2.061(6) 2_655 ?
Fe1 O1 2.090(5) . ?
Fe1 O1 2.090(5) 2_655 ?
Fe1 N1 2.099(10) . ?
N1 C2 1.325(9) 2_655 ?
N1 C2 1.325(9) . ?
N2 C7 1.354(9) . ?
N2 C4 1.391(9) . ?
N3 C9 1.399(8) 2_655 ?
N3 C9 1.399(8) . ?
C1 C1 1.28(2) 2_655 ?
C1 C2 1.409(12) . ?
C1 H1 0.95 . ?
C2 C3 1.465(12) . ?
C3 C4 1.345(11) . ?
C3 C21 1.502(11) . ?
C4 C5 1.480(11) . ?
C5 C6 1.332(11) . ?
C5 H5 0.95 . ?
C6 C7 1.422(10) . ?
C6 H6 0.95 . ?
C7 C8 1.402(11) . ?
C8 C9 1.405(11) . ?
C8 C60 1.483(10) . ?
C9 C10 1.443(10) . ?
C10 C10 1.331(17) 2_655 ?
C10 H10 0.95 . ?
C21 C22 1.338(12) . ?
C21 C26 1.443(11) . ?
C22 C23 1.399(13) . ?
C22 H22 0.95 . ?
C23 C24 1.400(13) . ?
C23 H23 0.95 . ?
C24 C25 1.387(15) . ?
C24 H24 0.95 . ?
C25 C26 1.388(13) . ?
C25 H25 0.95 . ?
C26 N27 1.346(11) . ?
N27 C28 1.364(15) . ?
N27 H27 0.88 . ?
C28 O29 1.225(12) . ?
C28 C30 1.568(17) . ?
C30 C31 1.320(15) . ?
C30 C35 1.379(15) . ?
C31 C32 1.441(17) . ?
C31 H31 0.95 . ?
C32 C33 1.357(16) . ?
C32 H32 0.95 . ?
C33 C34 1.382(13) . ?
C33 H33 0.95 . ?
C34 C35 1.359(13) . ?
C34 C36 1.536(14) . ?
C35 H35 0.95 . ?
C36 N37 1.513(11) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
N37 C38 1.515(11) . ?
N37 C45 1.545(11) . ?
C38 C39 1.536(15) . ?
C38 H38A 0.99 . ?
C38 H38B 0.99 . ?
C39 C44 1.344(13) . ?
C39 C40 1.356(14) . ?
C40 N41 1.361(14) . ?
C40 H40 0.95 . ?
N41 C42 1.434(16) . ?
C42 C43 1.344(17) . ?
C42 H42 0.95 . ?
C43 C44 1.390(18) . ?
C43 H43 0.95 . ?
C44 H44 0.95 . ?
C45 C46 1.488(13) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 C51 1.349(12) . ?
C46 C47 1.426(14) . ?
C47 C48 1.338(15) . ?
C47 H47 0.95 . ?
C48 C49 1.442(15) . ?
C48 H48 0.95 . ?
C49 C50 1.358(13) . ?
C49 H49 0.95 . ?
C50 C51 1.398(13) . ?
C50 C52 1.595(16) . ?
C51 H51 0.95 . ?
C52 O53 1.181(13) . ?
C52 N54 1.350(13) . ?
N54 C55 1.432(11) . ?
N54 H54 0.88 . ?
C55 C60 1.370(11) . ?
C55 C56 1.391(11) . ?
C56 C57 1.446(13) . ?
C56 H56 0.95 . ?
C57 C58 1.353(13) . ?
C57 H57 0.95 . ?
C58 C59 1.404(12) . ?
C58 H58 0.95 . ?
C59 C60 1.412(10) . ?
C59 H59 0.95 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C2 171.8(4) . . . 2_655 ?
N2 Fe1 N1 C2 -8.2(4) 2_655 . . 2_655 ?
O1 Fe1 N1 C2 -96.9(4) . . . 2_655 ?
O1 Fe1 N1 C2 83.1(4) 2_655 . . 2_655 ?
N2 Fe1 N1 C2 -8.2(4) . . . . ?
N2 Fe1 N1 C2 171.8(4) 2_655 . . . ?
O1 Fe1 N1 C2 83.1(4) . . . . ?
O1 Fe1 N1 C2 -96.9(4) 2_655 . . . ?
N3 Fe1 N2 C7 -0.7(6) . . . . ?
O1 Fe1 N2 C7 91.3(6) . . . . ?
O1 Fe1 N2 C7 -92.6(6) 2_655 . . . ?
N1 Fe1 N2 C7 179.3(6) . . . . ?
N3 Fe1 N2 C4 -174.1(5) . . . . ?
O1 Fe1 N2 C4 -82.2(6) . . . . ?
O1 Fe1 N2 C4 93.9(6) 2_655 . . . ?
N1 Fe1 N2 C4 5.9(5) . . . . ?
N2 Fe1 N3 C9 -179.0(4) . . . 2_655 ?
N2 Fe1 N3 C9 1.0(4) 2_655 . . 2_655 ?
O1 Fe1 N3 C9 89.7(4) . . . 2_655 ?
O1 Fe1 N3 C9 -90.3(4) 2_655 . . 2_655 ?
N2 Fe1 N3 C9 1.0(4) . . . . ?
N2 Fe1 N3 C9 -179.0(4) 2_655 . . . ?
O1 Fe1 N3 C9 -90.3(4) . . . . ?
O1 Fe1 N3 C9 89.7(4) 2_655 . . . ?
C2 N1 C2 C1 2.4(5) 2_655 . . . ?
Fe1 N1 C2 C1 -177.6(5) . . . . ?
C2 N1 C2 C3 -173.3(9) 2_655 . . . ?
Fe1 N1 C2 C3 6.7(9) . . . . ?
C1 C1 C2 N1 -6.8(13) 2_655 . . . ?
C1 C1 C2 C3 168.8(10) 2_655 . . . ?
N1 C2 C3 C4 0.0(12) . . . . ?
C1 C2 C3 C4 -174.9(8) . . . . ?
N1 C2 C3 C21 -176.7(6) . . . . ?
C1 C2 C3 C21 8.4(12) . . . . ?
C2 C3 C4 N2 -2.6(13) . . . . ?
C21 C3 C4 N2 174.0(7) . . . . ?
C2 C3 C4 C5 -179.2(7) . . . . ?
C21 C3 C4 C5 -2.6(12) . . . . ?
C7 N2 C4 C3 -176.6(8) . . . . ?
Fe1 N2 C4 C3 -2.1(11) . . . . ?
C7 N2 C4 C5 0.5(8) . . . . ?
Fe1 N2 C4 C5 175.0(5) . . . . ?
C3 C4 C5 C6 179.9(8) . . . . ?
N2 C4 C5 C6 2.6(8) . . . . ?
C4 C5 C6 C7 -4.6(9) . . . . ?
C4 N2 C7 C8 174.7(7) . . . . ?
Fe1 N2 C7 C8 0.5(10) . . . . ?
C4 N2 C7 C6 -3.3(8) . . . . ?
Fe1 N2 C7 C6 -177.5(5) . . . . ?
C5 C6 C7 N2 5.1(9) . . . . ?
C5 C6 C7 C8 -172.9(7) . . . . ?
N2 C7 C8 C9 -0.4(12) . . . . ?
C6 C7 C8 C9 177.3(7) . . . . ?
N2 C7 C8 C60 -179.4(7) . . . . ?
C6 C7 C8 C60 -1.7(11) . . . . ?
C9 N3 C9 C8 178.8(9) 2_655 . . . ?
Fe1 N3 C9 C8 -1.2(9) . . . . ?
C9 N3 C9 C10 1.9(4) 2_655 . . . ?
Fe1 N3 C9 C10 -178.1(4) . . . . ?
C7 C8 C9 N3 0.7(12) . . . . ?
C60 C8 C9 N3 179.7(6) . . . . ?
C7 C8 C9 C10 177.1(8) . . . . ?
C60 C8 C9 C10 -3.9(11) . . . . ?
N3 C9 C10 C10 -5.3(11) . . . 2_655 ?
C8 C9 C10 C10 177.8(9) . . . 2_655 ?
C4 C3 C21 C22 80.4(12) . . . . ?
C2 C3 C21 C22 -102.7(11) . . . . ?
C4 C3 C21 C26 -90.9(10) . . . . ?
C2 C3 C21 C26 86.0(9) . . . . ?
C26 C21 C22 C23 -4.0(16) . . . . ?
C3 C21 C22 C23 -175.0(10) . . . . ?
C21 C22 C23 C24 6.9(19) . . . . ?
C22 C23 C24 C25 -8.4(19) . . . . ?
C23 C24 C25 C26 7.7(19) . . . . ?
C24 C25 C26 N27 174.0(11) . . . . ?
C24 C25 C26 C21 -4.7(16) . . . . ?
C22 C21 C26 N27 -176.0(9) . . . . ?
C3 C21 C26 N27 -4.5(12) . . . . ?
C22 C21 C26 C25 2.7(14) . . . . ?
C3 C21 C26 C25 174.2(9) . . . . ?
C25 C26 N27 C28 63.0(14) . . . . ?
C21 C26 N27 C28 -118.3(10) . . . . ?
C26 N27 C28 O29 -2.8(18) . . . . ?
C26 N27 C28 C30 178.2(8) . . . . ?
O29 C28 C30 C31 26.5(16) . . . . ?
N27 C28 C30 C31 -154.5(10) . . . . ?
O29 C28 C30 C35 -150.3(11) . . . . ?
N27 C28 C30 C35 28.7(15) . . . . ?
C35 C30 C31 C32 1.1(18) . . . . ?
C28 C30 C31 C32 -175.6(10) . . . . ?
C30 C31 C32 C33 -1.8(18) . . . . ?
C31 C32 C33 C34 0.3(17) . . . . ?
C32 C33 C34 C35 2.1(15) . . . . ?
C32 C33 C34 C36 -178.8(10) . . . . ?
C33 C34 C35 C30 -2.8(13) . . . . ?
C36 C34 C35 C30 178.1(8) . . . . ?
C31 C30 C35 C34 1.1(15) . . . . ?
C28 C30 C35 C34 177.6(8) . . . . ?
C35 C34 C36 N37 -82.9(10) . . . . ?
C33 C34 C36 N37 97.9(10) . . . . ?
C34 C36 N37 C38 -47.3(9) . . . . ?
C34 C36 N37 C45 -176.7(8) . . . . ?
C36 N37 C38 C39 -171.7(7) . . . . ?
C45 N37 C38 C39 -45.6(10) . . . . ?
N37 C38 C39 C44 -74.0(12) . . . . ?
N37 C38 C39 C40 112.4(10) . . . . ?
C44 C39 C40 N41 4.7(18) . . . . ?
C38 C39 C40 N41 178.3(10) . . . . ?
C39 C40 N41 C42 -4.4(17) . . . . ?
C40 N41 C42 C43 2.9(17) . . . . ?
N41 C42 C43 C44 -2(2) . . . . ?
C40 C39 C44 C43 -2.9(17) . . . . ?
C38 C39 C44 C43 -176.2(10) . . . . ?
C42 C43 C44 C39 1.6(19) . . . . ?
C36 N37 C45 C46 -166.5(8) . . . . ?
C38 N37 C45 C46 66.6(10) . . . . ?
N37 C45 C46 C51 62.5(11) . . . . ?
N37 C45 C46 C47 -118.7(9) . . . . ?
C51 C46 C47 C48 -1.2(14) . . . . ?
C45 C46 C47 C48 180.0(9) . . . . ?
C46 C47 C48 C49 -1.8(15) . . . . ?
C47 C48 C49 C50 3.0(14) . . . . ?
C48 C49 C50 C51 -1.2(13) . . . . ?
C48 C49 C50 C52 176.3(9) . . . . ?
C47 C46 C51 C50 3.1(13) . . . . ?
C45 C46 C51 C50 -178.2(8) . . . . ?
C49 C50 C51 C46 -1.8(13) . . . . ?
C52 C50 C51 C46 -179.2(9) . . . . ?
C49 C50 C52 O53 -22.2(16) . . . . ?
C51 C50 C52 O53 155.4(11) . . . . ?
C49 C50 C52 N54 153.1(9) . . . . ?
C51 C50 C52 N54 -29.3(15) . . . . ?
O53 C52 N54 C55 -3.8(19) . . . . ?
C50 C52 N54 C55 -178.7(8) . . . . ?
C52 N54 C55 C60 135.0(10) . . . . ?
C52 N54 C55 C56 -48.3(12) . . . . ?
C60 C55 C56 C57 1.8(12) . . . . ?
N54 C55 C56 C57 -174.8(7) . . . . ?
C55 C56 C57 C58 -3.6(11) . . . . ?
C56 C57 C58 C59 4.4(12) . . . . ?
C57 C58 C59 C60 -3.1(12) . . . . ?
C56 C55 C60 C59 -0.5(12) . . . . ?
N54 C55 C60 C59 175.9(7) . . . . ?
C56 C55 C60 C8 -172.6(8) . . . . ?
N54 C55 C60 C8 3.8(12) . . . . ?
C58 C59 C60 C55 1.0(11) . . . . ?
C58 C59 C60 C8 173.5(7) . . . . ?
C7 C8 C60 C55 106.1(9) . . . . ?
C9 C8 C60 C55 -72.9(10) . . . . ?
C7 C8 C60 C59 -66.1(10) . . . . ?
C9 C8 C60 C59 114.9(8) . . . . ?
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 0.098 0.000 -0.074 507 107 ' '
2 0.000 0.000 0.341 7 2 ' '
3 0.419 0.000 0.427 505 106 ' '
4 0.500 0.000 0.835 4 1 ' '
5 0.589 0.250 0.176 507 107 ' '
6 0.089 0.250 0.676 507 107 ' '
7 0.750 0.250 0.085 4 1 ' '
8 0.250 0.250 0.585 4 1 ' '
9 0.651 0.500 0.426 507 107 ' '
10 0.151 0.500 0.926 507 107 ' '
11 0.500 0.500 0.335 4 1 ' '
12 0.000 0.500 0.835 4 1 ' '
13 0.089 0.750 0.176 507 107 ' '
14 0.589 0.750 0.676 507 107 ' '
15 0.250 0.750 0.085 4 1 ' '
16 0.750 0.750 0.585 4 1 ' '
