#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:33:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179021 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/19/4121901.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_4121901
loop_
_publ_author_name
'Liu, Tian-Fu'
'Zou, Lanfang'
'Feng, Dawei'
'Chen, Ying-Pin'
'Fordham, Stephen'
'Wang, Xuan'
'Liu, Yangyang'
'Zhou, Hong-Cai'
_publ_section_title
;
 Stepwise Synthesis of Robust Metal-Organic Frameworks via Postsynthetic
 Metathesis and Oxidation of Metal Nodes in a Single-Crystal to
 Single-Crystal Transformation.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7813
_journal_paper_doi               10.1021/ja5023283
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         '(Fe3 O (OH)3) (C32 H22 O8)'
_chemical_formula_sum            'C32 H25 Fe3 O12'
_chemical_formula_weight         769.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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                90.00
_cell_formula_units_Z            24
_cell_length_a                   40.77(4)
_cell_length_b                   40.77(4)
_cell_length_c                   40.77(4)
_cell_measurement_reflns_used    4209
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.4265
_cell_measurement_theta_min      2.1776
_cell_volume                     67768(12)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-12 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_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  0.1498
_diffrn_reflns_av_sigmaI/netI    0.0817
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            71593
_diffrn_reflns_theta_full        23.54
_diffrn_reflns_theta_max         23.54
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  0.9246
_exptl_absorpt_correction_T_min  0.9246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    0.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         2513
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.2673
_refine_ls_R_factor_gt           0.1289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+740.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2529
_refine_ls_wR_factor_ref         0.3099
_reflns_number_gt                937
_reflns_number_total             2513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5023283_si_003.cif
_cod_data_source_block           tffe_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4121900--4121902.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        67753
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               4121901
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1/2'
'x, -z+1/2, y+1/2'
'x, -y+1/2, -z+1/2'
'x, z+1/2, -y+1/2'
'z, y+1/2, -x+1/2'
'-x, y+1/2, -z+1/2'
'-z, y+1/2, x+1/2'
'z, x+1/2, y+1/2'
'y, z+1/2, x+1/2'
'-y, -z+1/2, x+1/2'
'z, -x+1/2, -y+1/2'
'-y, z+1/2, -x+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, -z+1/2, -x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'z, -y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1/2'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1/2'
'x+1/2, -z, y+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, z, -y+1/2'
'z+1/2, y, -x+1/2'
'-x+1/2, y, -z+1/2'
'-z+1/2, y, x+1/2'
'z+1/2, x, y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, -z, x+1/2'
'z+1/2, -x, -y+1/2'
'-y+1/2, z, -x+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, -z, -x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z'
'x+1/2, -z+1/2, y'
'x+1/2, -y+1/2, -z'
'x+1/2, z+1/2, -y'
'z+1/2, y+1/2, -x'
'-x+1/2, y+1/2, -z'
'-z+1/2, y+1/2, x'
'z+1/2, x+1/2, y'
'y+1/2, z+1/2, x'
'-y+1/2, -z+1/2, x'
'z+1/2, -x+1/2, -y'
'-y+1/2, z+1/2, -x'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, -z+1/2, -x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'z+1/2, -y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z+1/2'
'-x, z+1/2, -y+1/2'
'-x, y+1/2, z+1/2'
'-x, -z+1/2, y+1/2'
'-z, -y+1/2, x+1/2'
'x, -y+1/2, z+1/2'
'z, -y+1/2, -x+1/2'
'-z, -x+1/2, -y+1/2'
'-y, -z+1/2, -x+1/2'
'y, z+1/2, -x+1/2'
'-z, x+1/2, y+1/2'
'y, -z+1/2, x+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, z+1/2, x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-z, y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z+1/2'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z+1/2'
'-x+1/2, z, -y+1/2'
'-x+1/2, y, z+1/2'
'-x+1/2, -z, y+1/2'
'-z+1/2, -y, x+1/2'
'x+1/2, -y, z+1/2'
'z+1/2, -y, -x+1/2'
'-z+1/2, -x, -y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, z, -x+1/2'
'-z+1/2, x, y+1/2'
'y+1/2, -z, x+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, z, x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z'
'-x+1/2, z+1/2, -y'
'-x+1/2, y+1/2, z'
'-x+1/2, -z+1/2, y'
'-z+1/2, -y+1/2, x'
'x+1/2, -y+1/2, z'
'z+1/2, -y+1/2, -x'
'-z+1/2, -x+1/2, -y'
'-y+1/2, -z+1/2, -x'
'y+1/2, z+1/2, -x'
'-z+1/2, x+1/2, y'
'y+1/2, -z+1/2, x'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, z+1/2, x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-z+1/2, y+1/2, -x'
'z+1/2, y+1/2, x'
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
Fe1 Fe 0.0000 0.35990(8) 0.0000 0.1343(14) Uani 1 8 d S
Fe2 Fe 0.02727(8) 0.28953(9) 0.02727(8) 0.1823(18) Uani 0.50 2 d SP
O1 O 0.0000 0.36249(13) 0.05044(15) 0.1010(19) Uani 1 2 d SD
O2 O 0.0147(3) 0.31244(17) 0.0650(2) 0.196(9) Uani 0.50 1 d PD
C1 C 0.0000 0.33935(16) 0.07160(8) 0.1284(19) Uani 1 2 d SD
C2 C 0.0000 0.38475(9) 0.11525(9) 0.1284(19) Uani 1 4 d SD
H2A H 0.0000 0.4012 0.0988 0.154 Uiso 1 4 calc SR
C3 C 0.0000 0.35181(9) 0.10642(9) 0.1284(19) Uani 1 2 d SD
C4 C 0.0000 0.32770(9) 0.13054(9) 0.1284(19) Uani 1 2 d SD
H4A H 0.0000 0.3052 0.1245 0.154 Uiso 1 2 calc SR
C5 C 0.0000 0.33653(9) 0.16347(9) 0.1284(19) Uani 1 4 d SD
C6 C 0.0000 0.31088(9) 0.18912(9) 0.282(5) Uani 1 4 d SD
C7 C 0.029530(12) 0.29882(9) 0.20118(9) 0.282(5) Uani 1 2 d SD
C8 C 0.029532(12) 0.27471(9) 0.22529(9) 0.282(5) Uani 1 2 d SD
H8A H 0.0497 0.2665 0.2335 0.338 Uiso 1 2 calc SR
C9 C 0.0000 0.26265(9) 0.23735(9) 0.282(5) Uani 1 4 d SD
C10 C 0.06047(19) 0.31315(19) 0.18685(19) 0.282(5) Uani 1 2 d SD
H10A H 0.0731 0.3206 0.2056 0.423 Uiso 0.50 1 d PR
H10C H 0.0732 0.2961 0.1769 0.423 Uiso 0.50 1 d PR
H10B H 0.0552 0.3328 0.1741 0.423 Uiso 0.50 1 d PR
O1S O 0.0000 0.3122(3) 0.0000 0.108(4) Uani 1 8 d S
O2S O 0.0000 0.4133(3) 0.0000 0.238(7) Uani 1 8 d S
H2SA H 0.0000 0.4201 -0.0194 0.356 Uiso 0.25 2 calc SPR
O3S O 0.0366(4) 0.2448(3) 0.0366(4) 0.238(7) Uani 0.50 2 d SP
H3SA H 0.0191 0.2339 0.0364 0.356 Uiso 0.25 1 calc PR
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
O1S Fe1 O1 92.94(17) . .
O1S Fe1 O1 92.94(17) . 8
O1 Fe1 O1 89.849(18) . 8
O1S Fe1 O1 92.94(17) . 10
O1 Fe1 O1 89.849(18) . 10
O1 Fe1 O1 174.1(3) 8 10
O1S Fe1 O1 92.94(17) . 99
O1 Fe1 O1 174.1(3) . 99
O1 Fe1 O1 89.849(18) 8 99
O1 Fe1 O1 89.849(18) 10 99
O1S Fe1 O2S 180.000(1) . .
O1 Fe1 O2S 87.06(17) . .
O1 Fe1 O2S 87.06(17) 8 .
O1 Fe1 O2S 87.06(17) 10 .
O1 Fe1 O2S 87.06(17) 99 .
O1S Fe2 O2 94.7(4) . 120
O1S Fe2 O2 94.7(4) . .
O2 Fe2 O2 101.5(8) 120 .
O1S Fe2 O3S 136.9(7) . .
O2 Fe2 O3S 111.7(4) 120 .
O2 Fe2 O3S 111.7(4) . .
O1S Fe2 Fe2 52.44(16) . 99
O2 Fe2 Fe2 74.1(4) 120 99
O2 Fe2 Fe2 145.3(3) . 99
O3S Fe2 Fe2 101.5(4) . 99
O1S Fe2 Fe2 52.44(16) . 102
O2 Fe2 Fe2 145.3(3) 120 102
O2 Fe2 Fe2 74.1(4) . 102
O3S Fe2 Fe2 101.5(4) . 102
Fe2 Fe2 Fe2 90.0 99 102
C1 O1 Fe1 129.5(4) . .
O2 O2 C1 62.0(6) 102 .
O2 O2 Fe2 105.9(4) 102 .
C1 O2 Fe2 136.9(7) . .
O1 C1 O2 119.4(5) . .
O1 C1 O2 119.4(5) . 102
O2 C1 O2 56.0(13) . 102
O1 C1 C3 112.7(6) . .
O2 C1 C3 119.2(6) . .
O2 C1 C3 119.2(6) 102 .
C3 C2 C3 120.01(14) . 141
C3 C2 H2A 120.0 . .
C3 C2 H2A 120.0 141 .
C4 C3 C2 119.99(11) . .
C4 C3 C1 115.3(3) . .
C2 C3 C1 124.7(3) . .
C3 C4 C5 120.00(6) . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C4 C5 C4 120.01(11) 141 .
C4 C5 C6 120.00(5) 141 .
C4 C5 C6 120.00(5) . .
C7 C6 C7 119.98(10) 46 .
C7 C6 C5 120.01(5) 46 .
C7 C6 C5 120.01(5) . .
C6 C7 C8 120.01(6) . .
C6 C7 C10 116.8(5) . .
C8 C7 C10 123.2(5) . .
C9 C8 C7 120.00(6) . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C8 C9 C8 120.00(10) . 46
C8 C9 C9 120.00(5) . 121
C8 C9 C9 120.00(5) 46 121
C7 C10 H10A 105.1 . .
C7 C10 H10C 109.7 . .
H10A C10 H10C 105.9 . .
C7 C10 H10B 109.8 . .
H10A C10 H10B 106.0 . .
H10C C10 H10B 119.3 . .
Fe2 O1S Fe2 75.1(3) 9 99
Fe2 O1S Fe2 75.1(3) 9 102
Fe2 O1S Fe2 119.1(7) 99 102
Fe2 O1S Fe2 119.1(7) 9 .
Fe2 O1S Fe2 75.1(3) 99 .
Fe2 O1S Fe2 75.1(3) 102 .
Fe2 O1S Fe1 120.5(4) 9 .
Fe2 O1S Fe1 120.5(4) 99 .
Fe2 O1S Fe1 120.5(4) 102 .
Fe2 O1S Fe1 120.5(4) . .
Fe1 O2S H2SA 109.5 . .
Fe2 O3S H3SA 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1S 1.944(13) .
Fe1 O1 2.059(6) .
Fe1 O1 2.059(6) 8
Fe1 O1 2.059(6) 10
Fe1 O1 2.059(6) 99
Fe1 O2S 2.175(13) .
Fe2 O1S 1.824(7) .
Fe2 O2 1.869(8) 120
Fe2 O2 1.869(8) .
Fe2 O3S 1.902(13) .
Fe2 Fe2 2.223(7) 99
Fe2 Fe2 2.223(7) 102
O1 C1 1.278(2) .
O2 O2 1.20(2) 102
O2 C1 1.279(2) .
C1 O2 1.280(2) 102
C1 C3 1.5080(19) .
C2 C3 1.3902(18) .
C2 C3 1.3902(18) 141
C2 H2A 0.9500 .
C3 C4 1.3901(17) .
C4 C5 1.3902(16) .
C4 H4A 0.9500 .
C5 C4 1.3902(16) 141
C5 C6 1.479(3) .
C6 C7 1.3902(16) 46
C6 C7 1.3902(16) .
C7 C8 1.3902(17) .
C7 C10 1.5079(19) .
C8 C9 1.3902(16) .
C8 H8A 0.9500 .
C9 C8 1.3902(16) 46
C9 C9 1.458(11) 121
C10 H10A 0.9713 .
C10 H10C 0.9584 .
C10 H10B 0.9787 .
O1S Fe2 1.823(7) 9
O1S Fe2 1.823(7) 99
O1S Fe2 1.823(7) 102
O2S H2SA 0.8400 .
O3S H3SA 0.8400 .
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_4
O1S Fe1 O1 C1 0.0 . .
O1 Fe1 O1 C1 -92.94(17) 8 .
O1 Fe1 O1 C1 92.94(17) 10 .
O1 Fe1 O1 C1 180.000(3) 99 .
O2S Fe1 O1 C1 180.0 . .
O1S Fe2 O2 O2 48.8(3) . 102
O2 Fe2 O2 O2 144.5(3) 120 102
O3S Fe2 O2 O2 -96.4(6) . 102
Fe2 Fe2 O2 O2 65.8(6) 99 102
Fe2 Fe2 O2 O2 0.003(2) 102 102
O1S Fe2 O2 C1 -17.0(14) . .
O2 Fe2 O2 C1 78.7(16) 120 .
O3S Fe2 O2 C1 -162.2(13) . .
Fe2 Fe2 O2 C1 0.0(19) 99 .
Fe2 Fe2 O2 C1 -65.8(13) 102 .
Fe1 O1 C1 O2 32.6(7) . .
Fe1 O1 C1 O2 -32.6(7) . 102
Fe1 O1 C1 C3 180.0 . .
O2 O2 C1 O1 -107.4(5) 102 .
Fe2 O2 C1 O1 -24.0(16) . .
Fe2 O2 C1 O2 83.4(13) . 102
O2 O2 C1 C3 107.3(6) 102 .
Fe2 O2 C1 C3 -169.3(9) . .
C3 C2 C3 C4 0.0 141 .
C3 C2 C3 C1 180.0 141 .
O1 C1 C3 C4 180.0 . .
O2 C1 C3 C4 -32.5(8) . .
O2 C1 C3 C4 32.5(8) 102 .
O1 C1 C3 C2 0.000(1) . .
O2 C1 C3 C2 147.5(8) . .
O2 C1 C3 C2 -147.5(8) 102 .
C2 C3 C4 C5 0.0 . .
C1 C3 C4 C5 180.0 . .
C3 C4 C5 C4 0.0 . 141
C3 C4 C5 C6 180.0 . .
C4 C5 C6 C7 90.0(3) 141 46
C4 C5 C6 C7 -90.0(3) . 46
C4 C5 C6 C7 -90.0(3) 141 .
C4 C5 C6 C7 90.0(3) . .
C7 C6 C7 C8 0.0 46 .
C5 C6 C7 C8 180.0 . .
C7 C6 C7 C10 180.0 46 .
C5 C6 C7 C10 0.000(1) . .
C6 C7 C8 C9 0.0 . .
C10 C7 C8 C9 180.0 . .
C7 C8 C9 C8 0.0 . 46
C7 C8 C9 C9 180.0 . 121
O2 Fe2 O1S Fe2 129.0(4) 120 9
O2 Fe2 O1S Fe2 -129.0(4) . 9
O3S Fe2 O1S Fe2 0.0 . 9
Fe2 Fe2 O1S Fe2 63.1(2) 99 9
Fe2 Fe2 O1S Fe2 -63.1(2) 102 9
O2 Fe2 O1S Fe2 65.9(5) 120 99
O2 Fe2 O1S Fe2 167.9(4) . 99
O3S Fe2 O1S Fe2 -63.1(2) . 99
Fe2 Fe2 O1S Fe2 -126.2(5) 102 99
O2 Fe2 O1S Fe2 -167.9(4) 120 102
O2 Fe2 O1S Fe2 -65.9(5) . 102
O3S Fe2 O1S Fe2 63.1(2) . 102
Fe2 Fe2 O1S Fe2 126.2(5) 99 102
O2 Fe2 O1S Fe1 -51.0(4) 120 .
O2 Fe2 O1S Fe1 51.0(4) . .
O3S Fe2 O1S Fe1 180.0 . .
Fe2 Fe2 O1S Fe1 -116.9(2) 99 .
Fe2 Fe2 O1S Fe1 116.9(2) 102 .
O1 Fe1 O1S Fe2 135.0 . 9
O1 Fe1 O1S Fe2 -135.0 8 9
O1 Fe1 O1S Fe2 45.0 10 9
O1 Fe1 O1S Fe2 -45.0 99 9
O2S Fe1 O1S Fe2 0(100) . 9
O1 Fe1 O1S Fe2 -135.0 . 99
O1 Fe1 O1S Fe2 -45.0 8 99
O1 Fe1 O1S Fe2 135.0 10 99
O1 Fe1 O1S Fe2 45.0 99 99
O2S Fe1 O1S Fe2 0(68) . 99
O1 Fe1 O1S Fe2 45.0 . 102
O1 Fe1 O1S Fe2 135.0 8 102
O1 Fe1 O1S Fe2 -45.0 10 102
O1 Fe1 O1S Fe2 -135.0 99 102
O2S Fe1 O1S Fe2 0(100) . 102
O1 Fe1 O1S Fe2 -45.0 . .
O1 Fe1 O1S Fe2 45.0 8 .
O1 Fe1 O1S Fe2 -135.0 10 .
O1 Fe1 O1S Fe2 135.0 99 .
O2S Fe1 O1S Fe2 0(68) . .
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 -0.002 -0.004 -0.002 51769 10258 ' '
