#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:25:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302175.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_4302175
loop_
_publ_author_name
'Reena Singh'
'Atanu Banerjee'
'Enrique Colacio'
'Kajal Krishna Rajak'
_publ_section_title
;
Enantiopure Tetranuclear Iron(III) Complexes Using Chiral Reduced Schiff
Base Ligands: Synthesis, Structure, Spectroscopy, Magnetic Properties, and
DFT Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4753
_journal_page_last               4762
_journal_paper_doi               10.1021/ic802206q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C80 H122 Fe4 N6 O14'
_chemical_formula_weight         1615.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           179
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_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            6
_cell_length_a                   13.2290(19)
_cell_length_b                   13.2290(19)
_cell_length_c                   84.354(17)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.45
_cell_volume                     12785(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1386
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       100
_diffrn_reflns_limit_l_min       -100
_diffrn_reflns_number            122531
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABAS,SHELDRICK-1997)
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallopiped
_exptl_crystal_F_000             5160
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.1035
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0274P)²+76.1186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2114
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                5980
_reflns_number_total             7534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802206q_si_003.cif
_cod_data_source_block           2(P6522)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4302175
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'x-y, x, z+5/6'
'y, -x+y, z+1/6'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'y, x, -z+2/3'
'-y, -x, -z+1/6'
'x, x-y, -z+5/6'
'-x+y, y, -z+1/2'
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 0.53528(14) 0.47749(14) 0.756758(14) 0.0463(3) Uani 1 1 d . . .
Fe2 Fe 0.66634(8) 0.33268(17) 0.7500 0.0366(4) Uani 1 2 d S . .
Fe3 Fe 0.52564(8) 0.05128(16) 0.7500 0.0427(4) Uani 1 2 d S . .
O1 O 0.3729(6) 0.3904(7) 0.75180(8) 0.0639(19) Uani 1 1 d . . .
O2 O 0.6253(5) 0.4450(5) 0.74064(6) 0.0405(15) Uani 1 1 d . . .
O3 O 0.6410(6) 0.6338(6) 0.76422(8) 0.0568(19) Uani 1 1 d . . .
O4 O 0.5752(5) 0.3630(5) 0.76627(6) 0.0374(15) Uani 1 1 d . . .
O5 O 0.3997(6) -0.0141(7) 0.76474(8) 0.060(2) Uani 1 1 d . . .
O6 O 0.6595(5) 0.1934(5) 0.75976(7) 0.0431(15) Uani 1 1 d . . .
O7 O 0.833(3) -0.048(3) 0.7416(3) 0.360(15) Uiso 1 1 d . . .
H7A H 0.8771 -0.0269 0.7328 0.432 Uiso 1 1 d R . .
N1 N 0.5423(9) 0.5849(9) 0.73526(10) 0.064(3) Uani 1 1 d . . .
H1C H 0.5985 0.6596 0.7374 0.077 Uiso 1 1 calc R . .
N2 N 0.4562(7) 0.4427(7) 0.78171(8) 0.050(2) Uani 1 1 d . . .
H14C H 0.3780 0.3947 0.7805 0.060 Uiso 1 1 calc R . .
N3 N 0.6068(7) -0.0188(7) 0.76772(9) 0.046(2) Uani 1 1 d . . .
H27C H 0.6596 -0.0297 0.7622 0.055 Uiso 1 1 calc R . .
C1 C 0.6739(9) 0.5199(8) 0.72752(10) 0.046(2) Uani 1 1 d . . .
H1A H 0.6939 0.4818 0.7193 0.055 Uiso 1 1 calc R . .
H1B H 0.7443 0.5906 0.7306 0.055 Uiso 1 1 calc R . .
C2 C 0.5826(9) 0.5494(9) 0.72140(10) 0.051(3) Uani 1 1 d . . .
H2 H 0.5163 0.4766 0.7175 0.061 Uiso 1 1 calc R . .
C3 C 0.4344(14) 0.5881(13) 0.73273(15) 0.089(4) Uani 1 1 d . . .
H3A H 0.4448 0.6404 0.7240 0.107 Uiso 1 1 calc R . .
H3B H 0.4155 0.6171 0.7422 0.107 Uiso 1 1 calc R . .
C4 C 0.3359(6) 0.4667(7) 0.72895(9) 0.079(4) Uani 1 1 d G . .
C5 C 0.2719(9) 0.4485(10) 0.71511(8) 0.105(6) Uani 1 1 d G . .
H5 H 0.2903 0.5104 0.7083 0.126 Uiso 1 1 calc R . .
C6 C 0.1805(8) 0.3376(11) 0.71151(8) 0.122(8) Uani 1 1 d G . .
H6 H 0.1377 0.3254 0.7023 0.147 Uiso 1 1 calc R . .
C7 C 0.1530(6) 0.2451(8) 0.72175(11) 0.102(6) Uani 1 1 d G . .
H7 H 0.0918 0.1709 0.7193 0.122 Uiso 1 1 calc R . .
C8 C 0.2169(7) 0.2633(7) 0.73559(9) 0.070(3) Uani 1 1 d G . .
H8 H 0.1985 0.2014 0.7424 0.084 Uiso 1 1 calc R . .
C9 C 0.3084(6) 0.3742(8) 0.73919(7) 0.062(3) Uani 1 1 d G . .
C10 C 0.6304(11) 0.6353(10) 0.70721(12) 0.067(3) Uani 1 1 d . . .
H10A H 0.7084 0.6979 0.7097 0.080 Uiso 1 1 calc R . .
H10B H 0.5813 0.6696 0.7056 0.080 Uiso 1 1 calc R . .
C11 C 0.6345(17) 0.5747(19) 0.69157(15) 0.140(8) Uani 1 1 d . . .
H11 H 0.6624 0.5198 0.6937 0.168 Uiso 1 1 calc R . .
C12 C 0.511(2) 0.5109(18) 0.68499(19) 0.218(15) Uani 1 1 d . . .
H12A H 0.5100 0.4742 0.6751 0.326 Uiso 1 1 calc R . .
H12B H 0.4845 0.5657 0.6832 0.326 Uiso 1 1 calc R . .
H12C H 0.4601 0.4527 0.6924 0.326 Uiso 1 1 calc R . .
C13 C 0.7058(19) 0.659(2) 0.6799(2) 0.231(14) Uani 1 1 d . . .
H13A H 0.7019 0.6194 0.6701 0.346 Uiso 1 1 calc R . .
H13B H 0.7852 0.7005 0.6835 0.346 Uiso 1 1 calc R . .
H13C H 0.6782 0.7125 0.6781 0.346 Uiso 1 1 calc R . .
C14 C 0.5110(8) 0.2953(8) 0.77993(9) 0.044(2) Uani 1 1 d . . .
H14A H 0.5529 0.2615 0.7850 0.053 Uiso 1 1 calc R . .
H14B H 0.4349 0.2325 0.7767 0.053 Uiso 1 1 calc R . .
C15 C 0.4977(8) 0.3763(8) 0.79121(10) 0.042(2) Uani 1 1 d . . .
H15 H 0.5750 0.4316 0.7955 0.050 Uiso 1 1 calc R . .
C16 C 0.4714(10) 0.5529(9) 0.78908(11) 0.058(3) Uani 1 1 d . . .
H16A H 0.4380 0.5871 0.7822 0.069 Uiso 1 1 calc R . .
H16B H 0.4300 0.5346 0.7991 0.069 Uiso 1 1 calc R . .
C17 C 0.5964(5) 0.6383(6) 0.79178(9) 0.055(3) Uani 1 1 d G . .
C18 C 0.6330(8) 0.6869(7) 0.80675(7) 0.076(4) Uani 1 1 d G . .
H18 H 0.5804 0.6613 0.8152 0.091 Uiso 1 1 calc R . .
C19 C 0.7482(9) 0.7736(7) 0.80918(8) 0.095(5) Uani 1 1 d G . .
H19 H 0.7727 0.8061 0.8192 0.114 Uiso 1 1 calc R . .
C20 C 0.8268(6) 0.8118(6) 0.79662(11) 0.087(4) Uani 1 1 d G . .
H20 H 0.9039 0.8698 0.7982 0.105 Uiso 1 1 calc R . .
C21 C 0.7902(6) 0.7632(6) 0.78165(9) 0.070(3) Uani 1 1 d G . .
H21 H 0.8428 0.7887 0.7733 0.084 Uiso 1 1 calc R . .
C22 C 0.6750(7) 0.6764(6) 0.77923(6) 0.053(3) Uani 1 1 d G . .
C23 C 0.4169(10) 0.3093(10) 0.80521(10) 0.056(3) Uani 1 1 d . . .
H23A H 0.3981 0.3617 0.8108 0.067 Uiso 1 1 calc R . .
H23B H 0.3446 0.2461 0.8010 0.067 Uiso 1 1 calc R . .
C24 C 0.4659(12) 0.2589(12) 0.81690(13) 0.078(4) Uani 1 1 d . . .
H24 H 0.4867 0.2077 0.8111 0.093 Uiso 1 1 calc R . .
C25 C 0.3702(15) 0.1838(15) 0.82903(14) 0.125(6) Uani 1 1 d . . .
H25A H 0.3020 0.1262 0.8235 0.187 Uiso 1 1 calc R . .
H25B H 0.3507 0.2328 0.8352 0.187 Uiso 1 1 calc R . .
H25C H 0.3983 0.1456 0.8360 0.187 Uiso 1 1 calc R . .
C26 C 0.5726(16) 0.3489(17) 0.82536(18) 0.151(8) Uani 1 1 d . . .
H26A H 0.5993 0.3111 0.8326 0.227 Uiso 1 1 calc R . .
H26B H 0.5541 0.4000 0.8312 0.227 Uiso 1 1 calc R . .
H26C H 0.6328 0.3935 0.8178 0.227 Uiso 1 1 calc R . .
C27 C 0.7393(8) 0.1842(8) 0.76978(10) 0.041(2) Uani 1 1 d . . .
H27A H 0.7755 0.2508 0.7769 0.049 Uiso 1 1 calc R . .
H27B H 0.8001 0.1826 0.7636 0.049 Uiso 1 1 calc R . .
C28 C 0.6737(8) 0.0736(7) 0.77911(11) 0.040(2) Uani 1 1 d . . .
H28 H 0.6182 0.0814 0.7860 0.048 Uiso 1 1 calc R . .
C29 C 0.5200(10) -0.1332(9) 0.77361(12) 0.060(3) Uani 1 1 d . . .
H29A H 0.5588 -0.1679 0.7793 0.072 Uiso 1 1 calc R . .
H29B H 0.4784 -0.1836 0.7647 0.072 Uiso 1 1 calc R . .
C30 C 0.4363(6) -0.1246(6) 0.78421(8) 0.061(3) Uani 1 1 d G . .
C31 C 0.4150(8) -0.1747(6) 0.79921(9) 0.091(4) Uani 1 1 d G . .
H31 H 0.4504 -0.2170 0.8023 0.109 Uiso 1 1 calc R . .
C32 C 0.3406(8) -0.1615(8) 0.80957(6) 0.100(6) Uani 1 1 d G . .
H32 H 0.3263 -0.1951 0.8196 0.120 Uiso 1 1 calc R . .
C33 C 0.2876(7) -0.0982(8) 0.80493(9) 0.103(6) Uani 1 1 d G . .
H33 H 0.2379 -0.0894 0.8119 0.123 Uiso 1 1 calc R . .
C34 C 0.3090(6) -0.0481(7) 0.78994(10) 0.081(4) Uani 1 1 d G . .
H34 H 0.2735 -0.0058 0.7868 0.097 Uiso 1 1 calc R . .
C35 C 0.3833(6) -0.0613(6) 0.77958(7) 0.048(2) Uani 1 1 d G . .
C36 C 0.7540(9) 0.0485(9) 0.78990(10) 0.052(3) Uani 1 1 d . . .
H36A H 0.7068 -0.0258 0.7952 0.062 Uiso 1 1 calc R . .
H36B H 0.8102 0.0414 0.7833 0.062 Uiso 1 1 calc R . .
C37 C 0.8193(11) 0.1419(10) 0.80232(13) 0.068(3) Uani 1 1 d . . .
H37 H 0.8736 0.2135 0.7967 0.082 Uiso 1 1 calc R . .
C38 C 0.8923(12) 0.1094(12) 0.81296(13) 0.088(4) Uani 1 1 d . . .
H38A H 0.9329 0.1699 0.8207 0.133 Uiso 1 1 calc R . .
H38B H 0.9477 0.1008 0.8066 0.133 Uiso 1 1 calc R . .
H38C H 0.8419 0.0372 0.8183 0.133 Uiso 1 1 calc R . .
C39 C 0.7423(13) 0.1692(13) 0.81224(14) 0.098(5) Uani 1 1 d . . .
H39A H 0.7889 0.2281 0.8199 0.147 Uiso 1 1 calc R . .
H39B H 0.6858 0.0999 0.8176 0.147 Uiso 1 1 calc R . .
H39C H 0.7027 0.1972 0.8056 0.147 Uiso 1 1 calc R . .
C40 C 0.727(2) -0.136(2) 0.7453(3) 0.224(12) Uiso 1 1 d . . .
H40A H 0.6898 -0.1809 0.7360 0.336 Uiso 1 1 calc R . .
H40B H 0.6804 -0.1058 0.7497 0.336 Uiso 1 1 calc R . .
H40C H 0.7345 -0.1855 0.7530 0.336 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'
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'
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
O1 Fe1 O3 135.3(3) . . ?
O1 Fe1 O2 109.5(3) . . ?
O3 Fe1 O2 105.2(3) . . ?
O1 Fe1 O4 105.9(3) . . ?
O3 Fe1 O4 110.8(3) . . ?
O2 Fe1 O4 72.4(2) . . ?
O1 Fe1 N1 83.4(3) . . ?
O3 Fe1 N1 79.0(3) . . ?
O2 Fe1 N1 75.5(3) . . ?
O4 Fe1 N1 147.8(3) . . ?
O1 Fe1 N2 79.5(3) . . ?
O3 Fe1 N2 86.0(3) . . ?
O2 Fe1 N2 147.7(3) . . ?
O4 Fe1 N2 75.3(3) . . ?
N1 Fe1 N2 136.8(3) . . ?
O6 Fe2 O6 72.5(4) . 12_656 ?
O6 Fe2 O2 94.9(3) . 12_656 ?
O6 Fe2 O2 164.0(2) 12_656 12_656 ?
O6 Fe2 O2 164.0(3) . . ?
O6 Fe2 O2 94.9(3) 12_656 . ?
O2 Fe2 O2 99.1(4) 12_656 . ?
O6 Fe2 O4 97.5(2) . 12_656 ?
O6 Fe2 O4 98.6(2) 12_656 12_656 ?
O2 Fe2 O4 72.8(2) 12_656 12_656 ?
O2 Fe2 O4 94.0(2) . 12_656 ?
O6 Fe2 O4 98.6(2) . . ?
O6 Fe2 O4 97.5(3) 12_656 . ?
O2 Fe2 O4 94.0(2) 12_656 . ?
O2 Fe2 O4 72.8(2) . . ?
O4 Fe2 O4 160.0(4) 12_656 . ?
O5 Fe3 O5 133.7(5) 12_656 . ?
O5 Fe3 O6 108.6(3) 12_656 . ?
O5 Fe3 O6 108.7(3) . . ?
O5 Fe3 O6 108.7(3) 12_656 12_656 ?
O5 Fe3 O6 108.6(3) . 12_656 ?
O6 Fe3 O6 71.4(4) . 12_656 ?
O5 Fe3 N3 82.6(3) 12_656 12_656 ?
O5 Fe3 N3 81.5(3) . 12_656 ?
O6 Fe3 N3 146.2(3) . 12_656 ?
O6 Fe3 N3 74.9(3) 12_656 12_656 ?
O5 Fe3 N3 81.5(3) 12_656 . ?
O5 Fe3 N3 82.6(3) . . ?
O6 Fe3 N3 74.9(3) . . ?
O6 Fe3 N3 146.2(3) 12_656 . ?
N3 Fe3 N3 138.9(4) 12_656 . ?
C9 O1 Fe1 136.0(6) . . ?
C1 O2 Fe2 129.8(6) . . ?
C1 O2 Fe1 119.8(5) . . ?
Fe2 O2 Fe1 107.9(2) . . ?
C22 O3 Fe1 130.9(5) . . ?
C14 O4 Fe2 130.6(5) . . ?
C14 O4 Fe1 119.4(5) . . ?
Fe2 O4 Fe1 106.9(2) . . ?
C35 O5 Fe3 135.0(6) . . ?
C27 O6 Fe2 130.1(6) . . ?
C27 O6 Fe3 121.1(6) . . ?
Fe2 O6 Fe3 108.1(3) . . ?
C2 N1 C3 114.3(9) . . ?
C2 N1 Fe1 110.2(6) . . ?
C3 N1 Fe1 113.5(8) . . ?
C15 N2 C16 116.2(7) . . ?
C15 N2 Fe1 110.4(5) . . ?
C16 N2 Fe1 111.0(6) . . ?
C29 N3 C28 118.7(8) . . ?
C29 N3 Fe3 111.0(6) . . ?
C28 N3 Fe3 107.6(5) . . ?
O2 C1 C2 107.6(8) . . ?
N1 C2 C1 105.9(7) . . ?
N1 C2 C10 117.6(9) . . ?
C1 C2 C10 111.2(9) . . ?
N1 C3 C4 109.6(10) . . ?
C5 C4 C9 120.0 . . ?
C5 C4 C3 119.2(7) . . ?
C9 C4 C3 120.8(7) . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C8 C7 C6 120.00(6) . . ?
C7 C8 C9 120.0 . . ?
O1 C9 C8 120.1(7) . . ?
O1 C9 C4 119.8(7) . . ?
C8 C9 C4 120.0 . . ?
C2 C10 C11 112.5(10) . . ?
C13 C11 C12 106.7(14) . . ?
C13 C11 C10 111.3(19) . . ?
C12 C11 C10 106.8(16) . . ?
O4 C14 C15 107.7(7) . . ?
N2 C15 C14 106.8(7) . . ?
N2 C15 C23 113.5(8) . . ?
C14 C15 C23 111.6(8) . . ?
C17 C16 N2 111.0(7) . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 119.3(6) . . ?
C22 C17 C16 120.5(6) . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C21 C20 C19 120.00(6) . . ?
C22 C21 C20 120.0 . . ?
O3 C22 C21 118.4(6) . . ?
O3 C22 C17 121.6(6) . . ?
C21 C22 C17 120.0 . . ?
C24 C23 C15 115.3(9) . . ?
C26 C24 C23 113.8(12) . . ?
C26 C24 C25 109.9(12) . . ?
C23 C24 C25 108.8(11) . . ?
O6 C27 C28 107.9(7) . . ?
N3 C28 C27 106.6(7) . . ?
N3 C28 C36 113.6(7) . . ?
C27 C28 C36 113.1(8) . . ?
N3 C29 C30 111.1(8) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C29 119.8(6) . . ?
C35 C30 C29 120.1(6) . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C35 C34 C33 120.0 . . ?
O5 C35 C34 118.6(6) . . ?
O5 C35 C30 121.4(6) . . ?
C34 C35 C30 120.0 . . ?
C37 C36 C28 113.6(9) . . ?
C39 C37 C36 113.8(11) . . ?
C39 C37 C38 110.0(10) . . ?
C36 C37 C38 111.0(10) . . ?
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 O1 1.908(8) . ?
Fe1 O3 1.933(7) . ?
Fe1 O2 1.991(6) . ?
Fe1 O4 2.005(6) . ?
Fe1 N1 2.277(9) . ?
Fe1 N2 2.292(7) . ?
Fe2 O6 1.978(6) . ?
Fe2 O6 1.978(6) 12_656 ?
Fe2 O2 1.982(6) 12_656 ?
Fe2 O2 1.982(6) . ?
Fe2 O4 1.995(6) 12_656 ?
Fe2 O4 1.995(6) . ?
Fe3 O5 1.905(7) 12_656 ?
Fe3 O5 1.905(7) . ?
Fe3 O6 2.004(7) . ?
Fe3 O6 2.004(6) 12_656 ?
Fe3 N3 2.290(7) 12_656 ?
Fe3 N3 2.290(7) . ?
O1 C9 1.313(8) . ?
O2 C1 1.409(10) . ?
O3 C22 1.367(8) . ?
O4 C14 1.445(9) . ?
O5 C35 1.367(8) . ?
O6 C27 1.405(10) . ?
O7 C40 1.34(3) . ?
N1 C2 1.457(12) . ?
N1 C3 1.465(15) . ?
N2 C15 1.482(11) . ?
N2 C16 1.504(12) . ?
N3 C29 1.456(13) . ?
N3 C28 1.456(12) . ?
C1 C2 1.532(13) . ?
C2 C10 1.552(12) . ?
C3 C4 1.511(17) . ?
C4 C5 1.3900 . ?
C4 C9 1.3900 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C10 C11 1.56(2) . ?
C11 C13 1.43(2) . ?
C11 C12 1.52(3) . ?
C14 C15 1.508(12) . ?
C15 C23 1.541(12) . ?
C16 C17 1.481(13) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C20 C21 1.3900 . ?
C21 C22 1.3900 . ?
C23 C24 1.507(14) . ?
C24 C26 1.50(2) . ?
C24 C25 1.543(17) . ?
C27 C28 1.499(12) . ?
C28 C36 1.556(12) . ?
C29 C30 1.472(13) . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C36 C37 1.517(14) . ?
C37 C39 1.496(17) . ?
C37 C38 1.529(14) . ?
