#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:37:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179119 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/81/4308116.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_4308116
loop_
_publ_author_name
'Rashmi Bagai'
'Saiti Datta'
'Amalia Betancur-Rodriguez'
'Khalil A. Abboud'
'Stephen Hill'
'George Christou'
_publ_section_title
;
Diversity of New Structural Types in Polynuclear Iron Chemistry with a
Tridentate N,N,O Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4535
_journal_page_last               4547
_journal_paper_doi               10.1021/ic070106w
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C99 H101 Fe7 N8 O28'
_chemical_formula_weight         2241.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 103.879(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6028(14)
_cell_length_b                   26.8523(14)
_cell_length_c                   20.8083(13)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     10090.9(11)
_computing_cell_refinement
'Bruker SMART v5.624 & SAINT 6.36a (Bruker 199'
_computing_data_collection       'Bruker SMART v5.624 (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL v6.12 (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL v6.12'
_computing_publication_material  'Bruker SHELXTL v6.12'
_computing_structure_refinement  'Bruker SHELXTL v6.12'
_computing_structure_solution    'Bruker SHELXTL v6.12'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       'ω 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  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0773
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32986
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        '< 1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.058
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.12 (Bruker 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             4628
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         11445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²+9.3842P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                8419
_reflns_number_total             11445
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic070106w-file001.cif
_cod_data_source_block           rb39
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4308116
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.61495(2) 0.314130(14) 0.79493(2) 0.02159(9) Uani 1 1 d . . .
Fe2 Fe 0.46105(2) 0.268380(14) 0.85511(2) 0.02098(9) Uani 1 1 d . . .
Fe3 Fe 0.49823(2) 0.151917(14) 0.89569(2) 0.02500(10) Uani 1 1 d . . .
Fe4 Fe 0.5000 0.209396(19) 0.7500 0.02113(12) Uani 1 2 d S . .
N1 N 0.68052(13) 0.36693(9) 0.87230(13) 0.0293(5) Uani 1 1 d . . .
N2 N 0.70743(12) 0.26436(9) 0.84796(13) 0.0296(5) Uani 1 1 d . . .
N3 N 0.5588(3) 0.08883(16) 0.1805(3) 0.0914(15) Uani 1 1 d . . .
N4 N 0.5650(3) 0.44276(19) 0.0438(3) 0.0963(15) Uani 1 1 d . . .
O1 O 0.56124(10) 0.37736(7) 0.75353(11) 0.0270(4) Uani 1 1 d . . .
O2 O 0.55275(10) 0.31229(7) 0.86088(10) 0.0238(4) Uani 1 1 d . . .
O3 O 0.39727(10) 0.32995(7) 0.86050(10) 0.0250(4) Uani 1 1 d . . .
O4 O 0.31422(10) 0.33255(7) 0.76261(10) 0.0262(4) Uani 1 1 d . . .
O5 O 0.48919(10) 0.26833(7) 0.95665(10) 0.0276(4) Uani 1 1 d . . .
O6 O 0.51141(12) 0.18799(8) 0.98331(11) 0.0367(5) Uani 1 1 d . . .
O7 O 0.36234(10) 0.23360(7) 0.86363(11) 0.0284(4) Uani 1 1 d . . .
O8 O 0.38829(10) 0.15310(7) 0.88679(12) 0.0326(5) Uani 1 1 d . . .
O9 O 0.51220(9) 0.20721(6) 0.84758(10) 0.0228(4) Uani 1 1 d . . .
O10 O 0.43098(9) 0.26416(6) 0.75925(10) 0.0208(4) Uani 1 1 d . . .
O11 O 0.60308(10) 0.12321(7) 0.92804(11) 0.0308(5) Uani 1 1 d . . .
O12 O 0.51229(11) 0.08393(7) 0.95645(12) 0.0334(5) Uani 1 1 d . . .
O13 O 0.47149(11) 0.10371(7) 0.81793(11) 0.0309(5) Uani 1 1 d . . .
O14 O 0.41722(10) 0.15637(7) 0.73789(10) 0.0252(4) Uani 1 1 d . . .
C1 C 0.5000 0.39829(14) 0.7500 0.0260(8) Uani 1 2 d S . .
C2 C 0.5000 0.45442(14) 0.7500 0.0300(9) Uani 1 2 d S . .
C3 C 0.54914(18) 0.48038(12) 0.7222(2) 0.0441(9) Uani 1 1 d . . .
H3A H 0.5834 0.4629 0.7033 0.053 Uiso 1 1 calc R . .
C4 C 0.5483(2) 0.53175(13) 0.7219(2) 0.0602(12) Uani 1 1 d . . .
H4A H 0.5815 0.5495 0.7019 0.072 Uiso 1 1 calc R . .
C5 C 0.5000 0.55740(18) 0.7500 0.0610(18) Uani 1 2 d S . .
H5A H 0.5000 0.5928 0.7500 0.073 Uiso 1 2 calc SR . .
C6 C 0.71611(17) 0.40863(11) 0.84450(17) 0.0352(7) Uani 1 1 d . . .
H6A H 0.7433 0.4298 0.8806 0.053 Uiso 1 1 calc R . .
H6B H 0.6780 0.4284 0.8146 0.053 Uiso 1 1 calc R . .
H6C H 0.7505 0.3952 0.8199 0.053 Uiso 1 1 calc R . .
C7 C 0.73814(16) 0.33803(12) 0.91957(17) 0.0357(7) Uani 1 1 d . . .
H7A H 0.7165 0.3230 0.9541 0.043 Uiso 1 1 calc R . .
H7B H 0.7789 0.3605 0.9415 0.043 Uiso 1 1 calc R . .
C8 C 0.76786(15) 0.29770(12) 0.88282(18) 0.0366(7) Uani 1 1 d . . .
H8A H 0.7922 0.3130 0.8503 0.044 Uiso 1 1 calc R . .
H8B H 0.8054 0.2780 0.9144 0.044 Uiso 1 1 calc R . .
C9 C 0.73467(16) 0.23258(12) 0.80070(18) 0.0363(7) Uani 1 1 d . . .
H9A H 0.7749 0.2113 0.8250 0.055 Uiso 1 1 calc R . .
H9B H 0.7531 0.2537 0.7697 0.055 Uiso 1 1 calc R . .
H9C H 0.6941 0.2117 0.7761 0.055 Uiso 1 1 calc R . .
C10 C 0.68429(16) 0.23114(12) 0.89651(17) 0.0357(7) Uani 1 1 d . . .
H10A H 0.7261 0.2102 0.9184 0.054 Uiso 1 1 calc R . .
H10B H 0.6433 0.2100 0.8734 0.054 Uiso 1 1 calc R . .
H10C H 0.6682 0.2514 0.9297 0.054 Uiso 1 1 calc R . .
C11 C 0.62298(16) 0.38659(11) 0.90359(16) 0.0318(7) Uani 1 1 d . . .
H11A H 0.5928 0.4118 0.8743 0.038 Uiso 1 1 calc R . .
H11B H 0.6467 0.4030 0.9460 0.038 Uiso 1 1 calc R . .
C12 C 0.57327(16) 0.34435(11) 0.91627(16) 0.0311(7) Uani 1 1 d . . .
H12A H 0.5997 0.3249 0.9552 0.037 Uiso 1 1 calc R . .
H12B H 0.5281 0.3586 0.9264 0.037 Uiso 1 1 calc R . .
C13 C 0.33236(14) 0.33532(9) 0.82521(15) 0.0232(6) Uani 1 1 d . . .
C14 C 0.27085(15) 0.34510(10) 0.85865(16) 0.0267(6) Uani 1 1 d . . .
C15 C 0.28447(17) 0.34141(11) 0.92724(16) 0.0343(7) Uani 1 1 d . . .
H15A H 0.3332 0.3351 0.9528 0.041 Uiso 1 1 calc R . .
C16 C 0.22658(19) 0.34704(13) 0.95833(19) 0.0447(8) Uani 1 1 d . . .
H16A H 0.2359 0.3450 1.0052 0.054 Uiso 1 1 calc R . .
C17 C 0.1556(2) 0.35552(15) 0.9212(2) 0.0501(10) Uani 1 1 d . . .
H17A H 0.1161 0.3591 0.9425 0.060 Uiso 1 1 calc R . .
C18 C 0.14187(18) 0.35877(14) 0.8533(2) 0.0479(9) Uani 1 1 d . . .
H18A H 0.0928 0.3643 0.8279 0.058 Uiso 1 1 calc R . .
C19 C 0.19968(16) 0.35402(12) 0.82167(18) 0.0365(7) Uani 1 1 d . . .
H19A H 0.1902 0.3569 0.7749 0.044 Uiso 1 1 calc R . .
C20 C 0.50849(15) 0.23339(11) 0.99748(16) 0.0280(6) Uani 1 1 d . . .
C21 C 0.53067(15) 0.24668(12) 1.06939(16) 0.0302(7) Uani 1 1 d . . .
C22 C 0.53745(17) 0.20964(14) 1.11722(17) 0.0401(8) Uani 1 1 d . . .
H22A H 0.5285 0.1758 1.1043 0.048 Uiso 1 1 calc R . .
C23 C 0.5572(2) 0.22217(19) 1.18348(19) 0.0558(11) Uani 1 1 d . . .
H23A H 0.5602 0.1971 1.2162 0.067 Uiso 1 1 calc R . .
C24 C 0.5727(2) 0.2709(2) 1.2023(2) 0.0624(13) Uani 1 1 d . . .
H24A H 0.5867 0.2792 1.2480 0.075 Uiso 1 1 calc R . .
C25 C 0.56788(18) 0.30792(17) 1.1552(2) 0.0511(10) Uani 1 1 d . . .
H25A H 0.5796 0.3414 1.1686 0.061 Uiso 1 1 calc R . .
C26 C 0.54594(16) 0.29624(13) 1.08829(18) 0.0379(7) Uani 1 1 d . . .
H26A H 0.5414 0.3216 1.0558 0.045 Uiso 1 1 calc R . .
C27 C 0.34447(14) 0.18965(10) 0.87246(14) 0.0244(6) Uani 1 1 d . . .
C28 C 0.26422(14) 0.17818(10) 0.86577(15) 0.0264(6) Uani 1 1 d . . .
C29 C 0.23776(16) 0.13061(12) 0.84782(17) 0.0349(7) Uani 1 1 d . . .
H29A H 0.2696 0.1060 0.8370 0.042 Uiso 1 1 calc R . .
C30 C 0.16452(17) 0.11918(13) 0.8458(2) 0.0456(9) Uani 1 1 d . . .
H30A H 0.1459 0.0869 0.8324 0.055 Uiso 1 1 calc R . .
C31 C 0.11869(17) 0.15444(14) 0.8629(2) 0.0496(10) Uani 1 1 d . . .
H31A H 0.0692 0.1459 0.8631 0.060 Uiso 1 1 calc R . .
C32 C 0.14422(17) 0.20184(13) 0.8798(2) 0.0444(9) Uani 1 1 d . . .
H32A H 0.1121 0.2261 0.8910 0.053 Uiso 1 1 calc R . .
C33 C 0.21693(16) 0.21439(12) 0.88057(17) 0.0358(7) Uani 1 1 d . . .
H33A H 0.2342 0.2474 0.8911 0.043 Uiso 1 1 calc R . .
C34 C 0.58015(16) 0.08646(10) 0.95684(15) 0.0285(6) Uani 1 1 d . . .
C35 C 0.63258(15) 0.04710(10) 0.98707(15) 0.0276(6) Uani 1 1 d . . .
C36 C 0.61094(17) 0.00799(12) 1.02277(19) 0.0398(8) Uani 1 1 d . . .
H36A H 0.5631 0.0081 1.0314 0.048 Uiso 1 1 calc R . .
C37 C 0.6589(2) -0.03062(12) 1.0453(2) 0.0465(9) Uani 1 1 d . . .
H37A H 0.6440 -0.0571 1.0694 0.056 Uiso 1 1 calc R . .
C38 C 0.7288(2) -0.03113(12) 1.0332(2) 0.0480(9) Uani 1 1 d . . .
H38A H 0.7613 -0.0582 1.0481 0.058 Uiso 1 1 calc R . .
C39 C 0.75106(19) 0.00779(12) 0.9993(2) 0.0451(9) Uani 1 1 d . . .
H39A H 0.7995 0.0078 0.9919 0.054 Uiso 1 1 calc R . .
C40 C 0.70350(16) 0.04684(11) 0.97614(17) 0.0337(7) Uani 1 1 d . . .
H40A H 0.7192 0.0735 0.9528 0.040 Uiso 1 1 calc R . .
C41 C 0.42066(16) 0.11554(10) 0.76803(16) 0.0282(6) Uani 1 1 d . . .
C42 C 0.35970(16) 0.07867(11) 0.74419(17) 0.0324(7) Uani 1 1 d . . .
C43 C 0.3601(2) 0.03465(12) 0.7789(2) 0.0501(10) Uani 1 1 d . . .
H43A H 0.3991 0.0279 0.8166 0.060 Uiso 1 1 calc R . .
C44 C 0.3034(2) 0.00051(15) 0.7585(3) 0.0725(15) Uani 1 1 d . . .
H44A H 0.3036 -0.0299 0.7819 0.087 Uiso 1 1 calc R . .
C45 C 0.2463(3) 0.01080(17) 0.7037(3) 0.0738(15) Uani 1 1 d . . .
H45A H 0.2080 -0.0129 0.6893 0.089 Uiso 1 1 calc R . .
C46 C 0.2446(2) 0.05505(17) 0.6701(2) 0.0636(12) Uani 1 1 d . . .
H46A H 0.2044 0.0625 0.6336 0.076 Uiso 1 1 calc R . .
C47 C 0.30232(19) 0.08869(14) 0.68989(19) 0.0449(9) Uani 1 1 d . . .
H47A H 0.3024 0.1188 0.6660 0.054 Uiso 1 1 calc R . .
C48 C 0.5126(3) 0.06062(18) 0.1666(3) 0.0725(13) Uani 1 1 d . . .
C49 C 0.4531(3) 0.02484(18) 0.1520(3) 0.0936(18) Uani 1 1 d . . .
H49A H 0.4730 -0.0086 0.1638 0.140 Uiso 1 1 calc R . .
H49B H 0.4291 0.0260 0.1046 0.140 Uiso 1 1 calc R . .
H49C H 0.4167 0.0329 0.1776 0.140 Uiso 1 1 calc R . .
C50 C 0.5056(3) 0.43622(17) 0.0207(3) 0.0794(17) Uani 1 1 d . . .
C51 C 0.4289(3) 0.4274(2) -0.0126(4) 0.124(3) Uani 1 1 d . . .
H51A H 0.4149 0.4491 -0.0515 0.186 Uiso 1 1 calc R . .
H51B H 0.3973 0.4347 0.0178 0.186 Uiso 1 1 calc R . .
H51C H 0.4225 0.3925 -0.0266 0.186 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
O10 Fe1 O2 98.25(8) 2_656 . ?
O10 Fe1 O4 95.05(8) 2_656 2_656 ?
O2 Fe1 O4 166.09(8) . 2_656 ?
O10 Fe1 O1 103.89(8) 2_656 . ?
O2 Fe1 O1 90.28(8) . . ?
O4 Fe1 O1 82.59(7) 2_656 . ?
O10 Fe1 N2 93.20(9) 2_656 . ?
O2 Fe1 N2 98.59(8) . . ?
O4 Fe1 N2 84.63(8) 2_656 . ?
O1 Fe1 N2 159.44(8) . . ?
O10 Fe1 N1 171.43(9) 2_656 . ?
O2 Fe1 N1 80.17(8) . . ?
O4 Fe1 N1 87.25(8) 2_656 . ?
O1 Fe1 N1 84.58(9) . . ?
N2 Fe1 N1 78.77(9) . . ?
O9 Fe2 O10 83.84(8) . . ?
O9 Fe2 O5 94.27(8) . . ?
O10 Fe2 O5 176.11(8) . . ?
O9 Fe2 O2 94.30(7) . . ?
O10 Fe2 O2 97.13(7) . . ?
O5 Fe2 O2 86.39(8) . . ?
O9 Fe2 O3 174.58(8) . . ?
O10 Fe2 O3 94.32(8) . . ?
O5 Fe2 O3 87.27(8) . . ?
O2 Fe2 O3 90.99(7) . . ?
O9 Fe2 O7 94.97(7) . . ?
O10 Fe2 O7 91.06(8) . . ?
O5 Fe2 O7 85.71(8) . . ?
O2 Fe2 O7 168.24(8) . . ?
O3 Fe2 O7 79.95(7) . . ?
O9 Fe2 Fe4 42.39(6) . . ?
O10 Fe2 Fe4 42.53(5) . . ?
O5 Fe2 Fe4 136.15(5) . . ?
O2 Fe2 Fe4 90.19(5) . . ?
O3 Fe2 Fe4 136.53(6) . . ?
O7 Fe2 Fe4 101.54(6) . . ?
O9 Fe3 O8 102.13(8) . . ?
O9 Fe3 O6 95.81(9) . . ?
O8 Fe3 O6 88.63(9) . . ?
O9 Fe3 O13 96.87(9) . . ?
O8 Fe3 O13 83.55(9) . . ?
O6 Fe3 O13 166.26(8) . . ?
O9 Fe3 O11 103.51(8) . . ?
O8 Fe3 O11 154.36(8) . . ?
O6 Fe3 O11 89.09(9) . . ?
O13 Fe3 O11 93.07(9) . . ?
O9 Fe3 O12 165.34(7) . . ?
O8 Fe3 O12 92.53(8) . . ?
O6 Fe3 O12 84.70(9) . . ?
O13 Fe3 O12 84.38(8) . . ?
O11 Fe3 O12 61.83(7) . . ?
O9 Fe3 C34 134.66(9) . . ?
O8 Fe3 C34 123.19(9) . . ?
O6 Fe3 C34 87.14(9) . . ?
O13 Fe3 C34 87.71(9) . . ?
O11 Fe3 C34 31.17(8) . . ?
O12 Fe3 C34 30.68(8) . . ?
O9 Fe4 O9 176.62(10) . 2_656 ?
O9 Fe4 O10 80.88(7) . . ?
O9 Fe4 O10 101.66(7) 2_656 . ?
O9 Fe4 O10 101.66(7) . 2_656 ?
O9 Fe4 O10 80.87(7) 2_656 2_656 ?
O10 Fe4 O10 84.82(10) . 2_656 ?
O9 Fe4 O14 87.48(7) . 2_656 ?
O9 Fe4 O14 90.19(7) 2_656 2_656 ?
O10 Fe4 O14 167.20(8) . 2_656 ?
O10 Fe4 O14 92.39(7) 2_656 2_656 ?
O9 Fe4 O14 90.19(8) . . ?
O9 Fe4 O14 87.48(7) 2_656 . ?
O10 Fe4 O14 92.39(7) . . ?
O10 Fe4 O14 167.19(8) 2_656 . ?
O14 Fe4 O14 92.97(10) 2_656 . ?
O9 Fe4 Fe2 40.69(5) . . ?
O9 Fe4 Fe2 142.20(5) 2_656 . ?
O10 Fe4 Fe2 41.22(6) . . ?
O10 Fe4 Fe2 87.34(5) 2_656 . ?
O14 Fe4 Fe2 126.29(6) 2_656 . ?
O14 Fe4 Fe2 98.80(5) . . ?
O9 Fe4 Fe2 142.20(5) . 2_656 ?
O9 Fe4 Fe2 40.69(5) 2_656 2_656 ?
O10 Fe4 Fe2 87.34(5) . 2_656 ?
O10 Fe4 Fe2 41.22(6) 2_656 2_656 ?
O14 Fe4 Fe2 98.80(5) 2_656 2_656 ?
O14 Fe4 Fe2 126.28(6) . 2_656 ?
Fe2 Fe4 Fe2 114.52(2) . 2_656 ?
C11 N1 C6 109.9(2) . . ?
C11 N1 C7 112.2(2) . . ?
C6 N1 C7 109.4(2) . . ?
C11 N1 Fe1 102.30(16) . . ?
C6 N1 Fe1 114.1(2) . . ?
C7 N1 Fe1 108.82(18) . . ?
C9 N2 C8 109.4(2) . . ?
C9 N2 C10 107.8(2) . . ?
C8 N2 C10 109.8(3) . . ?
C9 N2 Fe1 111.1(2) . . ?
C8 N2 Fe1 106.40(18) . . ?
C10 N2 Fe1 112.21(16) . . ?
C1 O1 Fe1 137.56(18) . . ?
C12 O2 Fe1 117.19(15) . . ?
C12 O2 Fe2 117.05(15) . . ?
Fe1 O2 Fe2 125.76(10) . . ?
C13 O3 Fe2 123.02(17) . . ?
C13 O4 Fe1 124.52(17) . 2_656 ?
C20 O5 Fe2 131.04(19) . . ?
C20 O6 Fe3 132.1(2) . . ?
C27 O7 Fe2 134.30(17) . . ?
C27 O8 Fe3 128.18(17) . . ?
Fe3 O9 Fe2 120.44(9) . . ?
Fe3 O9 Fe4 125.57(10) . . ?
Fe2 O9 Fe4 96.92(8) . . ?
Fe1 O10 Fe2 124.59(9) 2_656 . ?
Fe1 O10 Fe4 134.38(10) 2_656 . ?
Fe2 O10 Fe4 96.25(8) . . ?
C34 O11 Fe3 92.62(16) . . ?
C34 O12 Fe3 86.55(17) . . ?
C41 O13 Fe3 118.95(18) . . ?
C41 O14 Fe4 126.33(19) . . ?
O1 C1 O1 126.9(4) 2_656 . ?
O1 C1 C2 116.57(18) 2_656 . ?
O1 C1 C2 116.57(18) . . ?
C3 C2 C3 119.4(4) 2_656 . ?
C3 C2 C1 120.3(2) 2_656 . ?
C3 C2 C1 120.3(2) . . ?
C4 C3 C2 119.9(3) . . ?
C5 C4 C3 120.6(4) . . ?
C4 C5 C4 119.6(5) 2_656 . ?
N1 C7 C8 109.5(3) . . ?
N2 C8 C7 110.8(2) . . ?
N1 C11 C12 110.1(2) . . ?
O2 C12 C11 111.6(2) . . ?
O3 C13 O4 125.0(2) . . ?
O3 C13 C14 118.7(3) . . ?
O4 C13 C14 116.3(2) . . ?
C19 C14 C15 119.8(3) . . ?
C19 C14 C13 120.5(3) . . ?
C15 C14 C13 119.5(3) . . ?
C16 C15 C14 119.9(3) . . ?
C17 C16 C15 120.1(3) . . ?
C18 C17 C16 120.1(3) . . ?
C17 C18 C19 120.3(3) . . ?
C14 C19 C18 119.8(3) . . ?
O6 C20 O5 125.8(3) . . ?
O6 C20 C21 116.6(3) . . ?
O5 C20 C21 117.6(3) . . ?
C22 C21 C26 120.1(3) . . ?
C22 C21 C20 120.0(3) . . ?
C26 C21 C20 119.8(3) . . ?
C23 C22 C21 119.8(4) . . ?
C24 C23 C22 120.3(4) . . ?
C23 C24 C25 120.5(4) . . ?
C24 C25 C26 120.1(4) . . ?
C25 C26 C21 119.2(4) . . ?
O7 C27 O8 126.0(2) . . ?
O7 C27 C28 118.3(2) . . ?
O8 C27 C28 115.7(2) . . ?
C29 C28 C33 120.0(3) . . ?
C29 C28 C27 119.7(2) . . ?
C33 C28 C27 120.3(3) . . ?
C30 C29 C28 119.6(3) . . ?
C31 C30 C29 120.3(3) . . ?
C32 C31 C30 120.4(3) . . ?
C31 C32 C33 120.2(3) . . ?
C32 C33 C28 119.5(3) . . ?
O12 C34 O11 118.9(3) . . ?
O12 C34 C35 121.5(3) . . ?
O11 C34 C35 119.5(2) . . ?
O12 C34 Fe3 62.77(15) . . ?
O11 C34 Fe3 56.21(14) . . ?
C35 C34 Fe3 173.8(2) . . ?
C40 C35 C36 119.2(3) . . ?
C40 C35 C34 119.4(3) . . ?
C36 C35 C34 121.3(3) . . ?
C37 C36 C35 120.1(3) . . ?
C36 C37 C38 120.5(3) . . ?
C39 C38 C37 119.8(3) . . ?
C38 C39 C40 120.5(3) . . ?
C39 C40 C35 120.0(3) . . ?
O14 C41 O13 124.5(3) . . ?
O14 C41 C42 117.9(3) . . ?
O13 C41 C42 117.6(3) . . ?
C47 C42 C43 119.9(3) . . ?
C47 C42 C41 121.1(3) . . ?
C43 C42 C41 118.9(3) . . ?
C42 C43 C44 119.8(4) . . ?
C43 C44 C45 119.8(4) . . ?
C46 C45 C44 120.7(4) . . ?
C45 C46 C47 119.3(4) . . ?
C42 C47 C46 120.5(4) . . ?
N3 C48 C49 177.3(7) . . ?
N4 C50 C51 177.4(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 O10 1.8276(18) 2_656 ?
Fe1 O2 1.9966(18) . ?
Fe1 O4 2.0424(18) 2_656 ?
Fe1 O1 2.0519(19) . ?
Fe1 N2 2.248(2) . ?
Fe1 N1 2.269(3) . ?
Fe2 O9 1.9234(17) . ?
Fe2 O10 1.941(2) . ?
Fe2 O5 2.051(2) . ?
Fe2 O2 2.0534(17) . ?
Fe2 O3 2.0537(18) . ?
Fe2 O7 2.1053(18) . ?
Fe2 Fe4 2.9287(5) . ?
Fe3 O9 1.8436(18) . ?
Fe3 O8 2.0092(19) . ?
Fe3 O6 2.027(2) . ?
Fe3 O13 2.038(2) . ?
Fe3 O11 2.0547(19) . ?
Fe3 O12 2.200(2) . ?
Fe3 C34 2.470(3) . ?
Fe4 O9 1.989(2) . ?
Fe4 O9 1.989(2) 2_656 ?
Fe4 O10 1.9915(17) . ?
Fe4 O10 1.9915(17) 2_656 ?
Fe4 O14 2.0680(17) 2_656 ?
Fe4 O14 2.0681(18) . ?
Fe4 Fe2 2.9288(5) 2_656 ?
N1 C11 1.477(3) . ?
N1 C6 1.487(4) . ?
N1 C7 1.488(4) . ?
N2 C9 1.480(4) . ?
N2 C8 1.483(4) . ?
N2 C10 1.487(4) . ?
N3 C48 1.130(6) . ?
N4 C50 1.108(6) . ?
O1 C1 1.257(2) . ?
O2 C12 1.416(3) . ?
O3 C13 1.262(3) . ?
O4 C13 1.267(3) . ?
O4 Fe1 2.0424(18) 2_656 ?
O5 C20 1.259(3) . ?
O6 C20 1.258(4) . ?
O7 C27 1.251(3) . ?
O8 C27 1.265(3) . ?
O10 Fe1 1.8277(18) 2_656 ?
O11 C34 1.280(3) . ?
O12 C34 1.262(3) . ?
O13 C41 1.266(4) . ?
O14 C41 1.257(3) . ?
C1 O1 1.257(2) 2_656 ?
C1 C2 1.507(5) . ?
C2 C3 1.382(4) 2_656 ?
C2 C3 1.382(4) . ?
C3 C4 1.380(5) . ?
C4 C5 1.370(5) . ?
C5 C4 1.370(5) 2_656 ?
C7 C8 1.505(4) . ?
C11 C12 1.526(4) . ?
C13 C14 1.498(4) . ?
C14 C19 1.383(4) . ?
C14 C15 1.392(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.380(5) . ?
C17 C18 1.377(6) . ?
C18 C19 1.394(4) . ?
C20 C21 1.497(4) . ?
C21 C22 1.391(5) . ?
C21 C26 1.398(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.377(6) . ?
C24 C25 1.384(6) . ?
C25 C26 1.390(5) . ?
C27 C28 1.498(4) . ?
C28 C29 1.388(4) . ?
C28 C33 1.394(4) . ?
C29 C30 1.387(4) . ?
C30 C31 1.377(5) . ?
C31 C32 1.374(5) . ?
C32 C33 1.390(4) . ?
C34 C35 1.473(4) . ?
C35 C40 1.392(4) . ?
C35 C36 1.400(4) . ?
C36 C37 1.375(4) . ?
C37 C38 1.382(5) . ?
C38 C39 1.378(5) . ?
C39 C40 1.382(4) . ?
C41 C42 1.497(4) . ?
C42 C47 1.382(5) . ?
C42 C43 1.384(5) . ?
C43 C44 1.385(5) . ?
C44 C45 1.386(7) . ?
C45 C46 1.376(7) . ?
C46 C47 1.388(5) . ?
C48 C49 1.442(7) . ?
C50 C51 1.449(7) . ?
