#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:33:18 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179021 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/19/4121902.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_4121902
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         '(Cr3 O (OH)3) (C32 H22 O8)'
_chemical_formula_sum            'C32 H25 Cr3 N0 O12'
_chemical_formula_weight         757.52
_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                   40.881(8)
_cell_length_b                   40.881(8)
_cell_length_c                   40.881(8)
_cell_measurement_reflns_used    4751
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.3139
_cell_measurement_theta_min      2.1715
_cell_volume                     68323(2)
_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  0.1737
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            80832
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.9426
_exptl_absorpt_correction_T_min  0.9426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    0.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             9240
_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         0.576
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         2811
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.909
_refine_ls_R_factor_all          0.3268
_refine_ls_R_factor_gt           0.1795
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3935
_refine_ls_wR_factor_ref         0.4368
_reflns_number_gt                1136
_reflns_number_total             2811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5023283_si_005.cif
_cod_data_source_block           tfcr_sq2
_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        68323(23)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               4121902
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.0000 0.0000 0.13750(8) 0.1145(16) Uani 1 8 d S . .
Cr2 Cr 0.02456(14) 0.02456(14) 0.2140(3) 0.359(5) Uani 0.50 2 d SP . .
O1 O 0.0000 -0.04806(11) 0.13490(11) 0.0739(18) Uani 1 2 d SD . .
O2 O 0.0000 -0.06332(16) 0.18734(12) 0.194(5) Uani 1 2 d SD . .
C1 C 0.0000 -0.07021(7) 0.15688(13) 0.0914(17) Uani 1 2 d SD . .
C2 C 0.0000 -0.11463(8) 0.11463(8) 0.0914(17) Uani 1 4 d SD . .
H2A H 0.0000 -0.0982 0.0982 0.110 Uiso 1 4 calc SR . .
C3 C 0.0000 -0.10586(7) 0.14747(8) 0.0914(17) Uani 1 2 d SD . .
C4 C 0.0000 -0.12989(7) 0.17153(7) 0.0914(17) Uani 1 2 d SD . .
H4A H 0.0000 -0.1239 0.1940 0.110 Uiso 1 2 calc SR . .
C5 C 0.0000 -0.16274(7) 0.16274(7) 0.0914(17) Uani 1 4 d SD . .
C6 C 0.0000 -0.18867(7) 0.18867(7) 0.190(3) Uani 1 4 d SD . .
C7 C -0.029450(12) -0.20069(7) 0.20069(7) 0.190(3) Uani 1 2 d SD . .
C8 C -0.029450(12) -0.22474(7) 0.22474(7) 0.190(3) Uani 1 2 d SD . .
H8A H -0.0496 -0.2330 0.2330 0.228 Uiso 1 2 calc SR . .
C9 C 0.0000 -0.23676(8) 0.23676(8) 0.190(3) Uani 1 4 d SD . .
C10 C -0.06112(13) -0.18732(14) 0.18732(14) 0.190(3) Uani 1 2 d SD . .
H10B H -0.0736 -0.2047 0.1779 0.285 Uiso 0.50 1 d PR . .
H10C H -0.0735 -0.1775 0.2049 0.285 Uiso 0.50 1 d PR . .
H10A H -0.0567 -0.1710 0.1713 0.285 Uiso 1 2 d SR . .
O1S O 0.0000 0.0000 0.18680(19) 0.047(3) Uani 1 8 d S . .
O2S O 0.0000 0.0000 0.0877(2) 0.132(4) Uani 1 8 d S . .
H2SA H 0.0000 0.0194 0.0809 0.199 Uiso 0.25 2 calc SPR . .
O3S O 0.0592(4) 0.0592(4) 0.2446(4) 0.132(4) Uani 0.151(3) 1 d P A 1
H3SA H 0.0703 0.0710 0.2314 0.199 Uiso 0.151(3) 1 d PR A 1
O3S' O 0.0000 0.0370(8) 0.2496(6) 0.132(4) Uani 0.099(3) 1 d P A 2
H3SB H -0.0157 0.0235 0.2519 0.199 Uiso 0.099(3) 1 d PR A 2
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'
Cr Cr 0.3209 0.6236 '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
O1 Cr1 O1 173.8(3) 4 2
O1 Cr1 O1 89.832(17) 4 3
O1 Cr1 O1 89.832(17) 2 3
O1 Cr1 O1 89.832(17) 4 .
O1 Cr1 O1 89.832(17) 2 .
O1 Cr1 O1 173.8(3) 3 .
O1 Cr1 O2S 86.90(15) 4 .
O1 Cr1 O2S 86.90(15) 2 .
O1 Cr1 O2S 86.90(15) 3 .
O1 Cr1 O2S 86.90(15) . .
O1 Cr1 O1S 93.10(15) 4 .
O1 Cr1 O1S 93.10(15) 2 .
O1 Cr1 O1S 93.10(15) 3 .
O1 Cr1 O1S 93.10(15) . .
O2S Cr1 O1S 180.0 . .
O1S Cr2 O3S' 109.7(7) . 4
O1S Cr2 O3S' 109.7(7) . .
O3S' Cr2 O3S' 70.9(17) 4 .
O1S Cr2 Cr2 56.15(18) . 4
O3S' Cr2 Cr2 57.0(5) 4 4
O3S' Cr2 Cr2 106.0(10) . 4
O1S Cr2 Cr2 56.15(18) . 2
O3S' Cr2 Cr2 106.0(10) 4 2
O3S' Cr2 Cr2 57.0(5) . 2
Cr2 Cr2 Cr2 90.007(2) 4 2
O1S Cr2 O2 80.8(4) . 3
O3S' Cr2 O2 157.4(9) 4 3
O3S' Cr2 O2 86.8(9) . 3
Cr2 Cr2 O2 136.9(3) 4 3
Cr2 Cr2 O2 62.41(19) 2 3
O1S Cr2 O2 80.8(4) . 2
O3S' Cr2 O2 86.8(9) 4 2
O3S' Cr2 O2 157.4(9) . 2
Cr2 Cr2 O2 62.41(19) 4 2
Cr2 Cr2 O2 136.9(3) 2 2
O2 Cr2 O2 115.1(5) 3 2
O1S Cr2 O3S 174.0(8) . .
O3S' Cr2 O3S 75.0(8) 4 .
O3S' Cr2 O3S 75.0(8) . .
Cr2 Cr2 O3S 126.8(2) 4 .
Cr2 Cr2 O3S 126.8(2) 2 .
O2 Cr2 O3S 96.1(4) 3 .
O2 Cr2 O3S 96.1(4) 2 .
O1S Cr2 Cr2 38.0(3) . 3
O3S' Cr2 Cr2 79.0(9) 4 3
O3S' Cr2 Cr2 79.0(9) . 3
Cr2 Cr2 Cr2 45.003(1) 4 3
Cr2 Cr2 Cr2 45.003(1) 2 3
O2 Cr2 Cr2 100.9(2) 3 3
O2 Cr2 Cr2 100.9(2) 2 3
O3S Cr2 Cr2 147.9(5) . 3
C1 O1 Cr1 132.1(3) . .
C1 O2 Cr2 130.6(4) . 4
C1 O2 Cr2 130.6(4) . 3
Cr2 O2 Cr2 55.2(4) 4 3
O2 C1 O1 122.0(4) . .
O2 C1 C3 117.5(5) . .
O1 C1 C3 120.4(5) . .
C3 C2 C3 119.91(14) . 22
C3 C2 H2A 120.0 . .
C3 C2 H2A 120.0 22 .
C4 C3 C2 120.09(11) . .
C4 C3 C1 120.2(3) . .
C2 C3 C1 119.7(3) . .
C3 C4 C5 119.97(6) . .
C3 C4 H4A 120.0 . .
C5 C4 H4A 120.0 . .
C4 C5 C4 119.97(10) 22 .
C4 C5 C6 120.01(5) 22 .
C4 C5 C6 120.01(5) . .
C7 C6 C7 120.00(10) 22 .
C7 C6 C5 120.00(5) 22 .
C7 C6 C5 120.00(5) . .
C6 C7 C8 120.00(6) . .
C6 C7 C10 119.2(4) . .
C8 C7 C10 120.8(4) . .
C9 C8 C7 120.00(6) . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C8 C9 C8 120.00(10) 22 .
C8 C9 C9 120.00(5) 22 121_545
C8 C9 C9 120.00(5) . 121_545
C7 C10 H10B 109.5 . .
C7 C10 H10C 109.3 . .
H10B C10 H10C 109.4 . .
C7 C10 H10A 109.8 . .
H10B C10 H10A 110.1 . .
H10C C10 H10A 108.7 . .
Cr2 O1S Cr2 67.7(4) . 4
Cr2 O1S Cr2 103.9(7) . 3
Cr2 O1S Cr2 67.7(4) 4 3
Cr2 O1S Cr2 67.7(4) . 2
Cr2 O1S Cr2 103.9(7) 4 2
Cr2 O1S Cr2 67.7(4) 3 2
Cr2 O1S Cr1 128.0(3) . .
Cr2 O1S Cr1 128.0(3) 4 .
Cr2 O1S Cr1 128.0(3) 3 .
Cr2 O1S Cr1 128.0(3) 2 .
Cr1 O2S H2SA 109.5 . .
Cr2 O3S H3SA 108.6 . .
Cr2 O3S' Cr2 66.1(11) . 2
Cr2 O3S' H3SB 108.5 . .
Cr2 O3S' H3SB 59.7 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O1 1.968(4) 4
Cr1 O1 1.968(4) 2
Cr1 O1 1.968(4) 3
Cr1 O1 1.968(4) .
Cr1 O2S 2.035(10) .
Cr1 O1S 2.015(8) .
Cr2 O1S 1.803(11) .
Cr2 O3S' 1.84(2) 4
Cr2 O3S' 1.84(2) .
Cr2 Cr2 2.008(11) 4
Cr2 Cr2 2.008(11) 2
Cr2 O2 2.168(8) 3
Cr2 O2 2.168(8) 2
Cr2 O3S 2.36(2) .
Cr2 Cr2 2.840(16) 3
O1 C1 1.276(2) .
O2 C1 1.277(2) .
O2 Cr2 2.169(8) 4
O2 Cr2 2.169(8) 3
C1 C3 1.5073(10) .
C2 C3 1.3896(10) .
C2 C3 1.3896(10) 22
C2 H2A 0.9500 .
C3 C4 1.3899(9) .
C4 C5 1.3904(8) .
C4 H4A 0.9500 .
C5 C4 1.3904(8) 22
C5 C6 1.499(2) .
C6 C7 1.3902(7) 22
C6 C7 1.3902(7) .
C7 C8 1.3902(9) .
C7 C10 1.5078(10) .
C8 C9 1.3902(7) .
C8 H8A 0.9500 .
C9 C8 1.3902(7) 22
C9 C9 1.531(9) 121_545
C10 H10B 0.9555 .
C10 H10C 0.9655 .
C10 H10A 0.9525 .
O1S Cr2 1.803(11) 4
O1S Cr2 1.803(11) 3
O1S Cr2 1.803(11) 2
O2S H2SA 0.8400 .
O3S H3SA 0.8572 .
O3S' Cr2 1.84(2) 2
O3S' H3SB 0.8500 .
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
O1 Cr1 O1 C1 -93.10(15) 4 .
O1 Cr1 O1 C1 93.10(15) 2 .
O1 Cr1 O1 C1 180.0 3 .
O2S Cr1 O1 C1 180.0 . .
O1S Cr1 O1 C1 0.0 . .
Cr2 O2 C1 O1 -37.6(4) 4 .
Cr2 O2 C1 O1 37.6(4) 3 .
Cr2 O2 C1 C3 142.4(4) 4 .
Cr2 O2 C1 C3 -142.4(4) 3 .
Cr1 O1 C1 O2 0.0 . .
Cr1 O1 C1 C3 180.0 . .
C3 C2 C3 C4 0.0 22 .
C3 C2 C3 C1 180.0 22 .
O2 C1 C3 C4 0.0 . .
O1 C1 C3 C4 180.0 . .
O2 C1 C3 C2 180.0 . .
O1 C1 C3 C2 0.0 . .
C2 C3 C4 C5 0.0 . .
C1 C3 C4 C5 180.0 . .
C3 C4 C5 C4 0.0 . 22
C3 C4 C5 C6 180.0 . .
C4 C5 C6 C7 90.0 22 22
C4 C5 C6 C7 -90.0 . 22
C4 C5 C6 C7 -90.0 22 .
C4 C5 C6 C7 90.0 . .
C7 C6 C7 C8 0.0 22 .
C5 C6 C7 C8 180.0 . .
C7 C6 C7 C10 180.0 22 .
C5 C6 C7 C10 0.0 . .
C6 C7 C8 C9 0.0 . .
C10 C7 C8 C9 180.0 . .
C7 C8 C9 C8 0.0 . 22
C7 C8 C9 C9 180.0 . 121_545
O3S' Cr2 O1S Cr2 -20.3(11) 4 4
O3S' Cr2 O1S Cr2 -96.4(10) . 4
Cr2 Cr2 O1S Cr2 -116.7(4) 2 4
O2 Cr2 O1S Cr2 -179.60(17) 3 4
O2 Cr2 O1S Cr2 62.9(4) 2 4
O3S Cr2 O1S Cr2 121.6(2) . 4
Cr2 Cr2 O1S Cr2 -58.4(2) 3 4
O3S' Cr2 O1S Cr2 38.0(10) 4 3
O3S' Cr2 O1S Cr2 -38.0(10) . 3
Cr2 Cr2 O1S Cr2 58.4(2) 4 3
Cr2 Cr2 O1S Cr2 -58.4(2) 2 3
O2 Cr2 O1S Cr2 -121.2(2) 3 3
O2 Cr2 O1S Cr2 121.2(2) 2 3
O3S Cr2 O1S Cr2 180.00(18) . 3
O3S' Cr2 O1S Cr2 96.4(10) 4 2
O3S' Cr2 O1S Cr2 20.3(11) . 2
Cr2 Cr2 O1S Cr2 116.7(4) 4 2
O2 Cr2 O1S Cr2 -62.9(4) 3 2
O2 Cr2 O1S Cr2 179.60(17) 2 2
O3S Cr2 O1S Cr2 -121.6(2) . 2
Cr2 Cr2 O1S Cr2 58.4(2) 3 2
O3S' Cr2 O1S Cr1 -142.0(10) 4 .
O3S' Cr2 O1S Cr1 142.0(10) . .
Cr2 Cr2 O1S Cr1 -121.6(2) 4 .
Cr2 Cr2 O1S Cr1 121.6(2) 2 .
O2 Cr2 O1S Cr1 58.77(19) 3 .
O2 Cr2 O1S Cr1 -58.77(19) 2 .
O3S Cr2 O1S Cr1 0.0 . .
Cr2 Cr2 O1S Cr1 180.0 3 .
O1 Cr1 O1S Cr2 -135.0 4 .
O1 Cr1 O1S Cr2 45.0 2 .
O1 Cr1 O1S Cr2 -45.0 3 .
O1 Cr1 O1S Cr2 135.0 . .
O2S Cr1 O1S Cr2 0(55) . .
O1 Cr1 O1S Cr2 135.0 4 4
O1 Cr1 O1S Cr2 -45.0 2 4
O1 Cr1 O1S Cr2 -135.0 3 4
O1 Cr1 O1S Cr2 45.0 . 4
O2S Cr1 O1S Cr2 0(74) . 4
O1 Cr1 O1S Cr2 45.0 4 3
O1 Cr1 O1S Cr2 -135.0 2 3
O1 Cr1 O1S Cr2 135.0 3 3
O1 Cr1 O1S Cr2 -45.0 . 3
O2S Cr1 O1S Cr2 0(100) . 3
O1 Cr1 O1S Cr2 -45.0 4 2
O1 Cr1 O1S Cr2 135.0 2 2
O1 Cr1 O1S Cr2 45.0 3 2
O1 Cr1 O1S Cr2 -135.0 . 2
O2S Cr1 O1S Cr2 0(74) . 2
O1S Cr2 O3S' Cr2 -20.1(11) . 2
O3S' Cr2 O3S' Cr2 -124.9(4) 4 2
Cr2 Cr2 O3S' Cr2 -79.3(7) 4 2
O2 Cr2 O3S' Cr2 58.9(7) 3 2
O2 Cr2 O3S' Cr2 -134.9(19) 2 2
O3S Cr2 O3S' Cr2 156.1(10) . 2
Cr2 Cr2 O3S' Cr2 -42.9(5) 3 2
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 -0.003 -0.003 51074 13152 ' '
