#------------------------------------------------------------------------------
#$Date: 2017-07-11 14:26:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198632 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/09/7210910.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_7210910
loop_
_publ_author_name
'Kim, Dongwook'
'Lah, Myoung Soo'
_publ_section_title
;
 Metal--organic framework with two different types of rigid
 triscarboxylates: net topology and gas sorption behaviour
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9491
_journal_paper_doi               10.1039/c3ce40929e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C23 H17 N O10 Zn2'
_chemical_formula_sum            'C23 H17 N O10 Zn2'
_chemical_formula_weight         598.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :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                90.00
_cell_formula_units_Z            192
_cell_length_a                   62.779(7)
_cell_length_b                   62.779(7)
_cell_length_c                   62.779(7)
_cell_measurement_reflns_used    465744
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      1.22
_cell_volume                     247425(5)
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Diamond 3'
_computing_publication_material  WinGX
_computing_structure_refinement  'Bruker SHELXTL-XL'
_computing_structure_solution    'Bruker SHELXTL-XS'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_source         'PLSII 2D bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67000
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0133
_diffrn_reflns_limit_h_max       76
_diffrn_reflns_limit_h_min       -75
_diffrn_reflns_limit_k_max       76
_diffrn_reflns_limit_k_min       -75
_diffrn_reflns_limit_l_max       72
_diffrn_reflns_limit_l_min       -74
_diffrn_reflns_number            356572
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.6949
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL3000 Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             57984
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_platon_squeeze_details
;
;
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         9637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0850
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2807
_refine_ls_wR_factor_ref         0.3095
_reflns_number_gt                6813
_reflns_number_total             9637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40929e.txt
_cod_data_source_block           p12_032cu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        247422.4(49)
_cod_original_sg_symbol_H-M      Fd-3c
_cod_database_code               7210910
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+3/4, z+1/2'
'-x+3/4, y+1/2, -z+1/4'
'x+1/2, -y+1/4, -z+3/4'
'z, x, y'
'z+1/2, -x+1/4, -y+3/4'
'-z+1/4, -x+3/4, y+1/2'
'-z+3/4, x+1/2, -y+1/4'
'y, z, x'
'-y+3/4, z+1/2, -x+1/4'
'y+1/2, -z+1/4, -x+3/4'
'-y+1/4, -z+3/4, x+1/2'
'y+3/4, x+1/4, -z'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/4, -x, z+3/4'
'-y, x+3/4, z+1/4'
'x+3/4, z+1/4, -y'
'-x, z+3/4, y+1/4'
'-x+1/2, -z+1/2, -y+1/2'
'x+1/4, -z, y+3/4'
'z+3/4, y+1/4, -x'
'z+1/4, -y, x+3/4'
'-z, y+3/4, x+1/4'
'-z+1/2, -y+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-x+1/4, -y+5/4, z+1'
'-x+3/4, y+1, -z+3/4'
'x+1/2, -y+3/4, -z+5/4'
'z, x+1/2, y+1/2'
'z+1/2, -x+3/4, -y+5/4'
'-z+1/4, -x+5/4, y+1'
'-z+3/4, x+1, -y+3/4'
'y, z+1/2, x+1/2'
'-y+3/4, z+1, -x+3/4'
'y+1/2, -z+3/4, -x+5/4'
'-y+1/4, -z+5/4, x+1'
'y+3/4, x+3/4, -z+1/2'
'-y+1/2, -x+1, -z+1'
'y+1/4, -x+1/2, z+5/4'
'-y, x+5/4, z+3/4'
'x+3/4, z+3/4, -y+1/2'
'-x, z+5/4, y+3/4'
'-x+1/2, -z+1, -y+1'
'x+1/4, -z+1/2, y+5/4'
'z+3/4, y+3/4, -x+1/2'
'z+1/4, -y+1/2, x+5/4'
'-z, y+5/4, x+3/4'
'-z+1/2, -y+1, -x+1'
'x+1/2, y, z+1/2'
'-x+3/4, -y+3/4, z+1'
'-x+5/4, y+1/2, -z+3/4'
'x+1, -y+1/4, -z+5/4'
'z+1/2, x, y+1/2'
'z+1, -x+1/4, -y+5/4'
'-z+3/4, -x+3/4, y+1'
'-z+5/4, x+1/2, -y+3/4'
'y+1/2, z, x+1/2'
'-y+5/4, z+1/2, -x+3/4'
'y+1, -z+1/4, -x+5/4'
'-y+3/4, -z+3/4, x+1'
'y+5/4, x+1/4, -z+1/2'
'-y+1, -x+1/2, -z+1'
'y+3/4, -x, z+5/4'
'-y+1/2, x+3/4, z+3/4'
'x+5/4, z+1/4, -y+1/2'
'-x+1/2, z+3/4, y+3/4'
'-x+1, -z+1/2, -y+1'
'x+3/4, -z, y+5/4'
'z+5/4, y+1/4, -x+1/2'
'z+3/4, -y, x+5/4'
'-z+1/2, y+3/4, x+3/4'
'-z+1, -y+1/2, -x+1'
'x+1/2, y+1/2, z'
'-x+3/4, -y+5/4, z+1/2'
'-x+5/4, y+1, -z+1/4'
'x+1, -y+3/4, -z+3/4'
'z+1/2, x+1/2, y'
'z+1, -x+3/4, -y+3/4'
'-z+3/4, -x+5/4, y+1/2'
'-z+5/4, x+1, -y+1/4'
'y+1/2, z+1/2, x'
'-y+5/4, z+1, -x+1/4'
'y+1, -z+3/4, -x+3/4'
'-y+3/4, -z+5/4, x+1/2'
'y+5/4, x+3/4, -z'
'-y+1, -x+1, -z+1/2'
'y+3/4, -x+1/2, z+3/4'
'-y+1/2, x+5/4, z+1/4'
'x+5/4, z+3/4, -y'
'-x+1/2, z+5/4, y+1/4'
'-x+1, -z+1, -y+1/2'
'x+3/4, -z+1/2, y+3/4'
'z+5/4, y+3/4, -x'
'z+3/4, -y+1/2, x+3/4'
'-z+1/2, y+5/4, x+1/4'
'-z+1, -y+1, -x+1/2'
'-x, -y, -z'
'x-1/4, y-3/4, -z-1/2'
'x-3/4, -y-1/2, z-1/4'
'-x-1/2, y-1/4, z-3/4'
'-z, -x, -y'
'-z-1/2, x-1/4, y-3/4'
'z-1/4, x-3/4, -y-1/2'
'z-3/4, -x-1/2, y-1/4'
'-y, -z, -x'
'y-3/4, -z-1/2, x-1/4'
'-y-1/2, z-1/4, x-3/4'
'y-1/4, z-3/4, -x-1/2'
'-y-3/4, -x-1/4, z'
'y-1/2, x-1/2, z-1/2'
'-y-1/4, x, -z-3/4'
'y, -x-3/4, -z-1/4'
'-x-3/4, -z-1/4, y'
'x, -z-3/4, -y-1/4'
'x-1/2, z-1/2, y-1/2'
'-x-1/4, z, -y-3/4'
'-z-3/4, -y-1/4, x'
'-z-1/4, y, -x-3/4'
'z, -y-3/4, -x-1/4'
'z-1/2, y-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'x-1/4, y-1/4, -z'
'x-3/4, -y, z+1/4'
'-x-1/2, y+1/4, z-1/4'
'-z, -x+1/2, -y+1/2'
'-z-1/2, x+1/4, y-1/4'
'z-1/4, x-1/4, -y'
'z-3/4, -x, y+1/4'
'-y, -z+1/2, -x+1/2'
'y-3/4, -z, x+1/4'
'-y-1/2, z+1/4, x-1/4'
'y-1/4, z-1/4, -x'
'-y-3/4, -x+1/4, z+1/2'
'y-1/2, x, z'
'-y-1/4, x+1/2, -z-1/4'
'y, -x-1/4, -z+1/4'
'-x-3/4, -z+1/4, y+1/2'
'x, -z-1/4, -y+1/4'
'x-1/2, z, y'
'-x-1/4, z+1/2, -y-1/4'
'-z-3/4, -y+1/4, x+1/2'
'-z-1/4, y+1/2, -x-1/4'
'z, -y-1/4, -x+1/4'
'z-1/2, y, x'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-3/4, -z'
'x-1/4, -y-1/2, z+1/4'
'-x, y-1/4, z-1/4'
'-z+1/2, -x, -y+1/2'
'-z, x-1/4, y-1/4'
'z+1/4, x-3/4, -y'
'z-1/4, -x-1/2, y+1/4'
'-y+1/2, -z, -x+1/2'
'y-1/4, -z-1/2, x+1/4'
'-y, z-1/4, x-1/4'
'y+1/4, z-3/4, -x'
'-y-1/4, -x-1/4, z+1/2'
'y, x-1/2, z'
'-y+1/4, x, -z-1/4'
'y+1/2, -x-3/4, -z+1/4'
'-x-1/4, -z-1/4, y+1/2'
'x+1/2, -z-3/4, -y+1/4'
'x, z-1/2, y'
'-x+1/4, z, -y-1/4'
'-z-1/4, -y-1/4, x+1/2'
'-z+1/4, y, -x-1/4'
'z+1/2, -y-3/4, -x+1/4'
'z, y-1/2, x'
'-x+1/2, -y+1/2, -z'
'x+1/4, y-1/4, -z-1/2'
'x-1/4, -y, z-1/4'
'-x, y+1/4, z-3/4'
'-z+1/2, -x+1/2, -y'
'-z, x+1/4, y-3/4'
'z+1/4, x-1/4, -y-1/2'
'z-1/4, -x, y-1/4'
'-y+1/2, -z+1/2, -x'
'y-1/4, -z, x-1/4'
'-y, z+1/4, x-3/4'
'y+1/4, z-1/4, -x-1/2'
'-y-1/4, -x+1/4, z'
'y, x, z-1/2'
'-y+1/4, x+1/2, -z-3/4'
'y+1/2, -x-1/4, -z-1/4'
'-x-1/4, -z+1/4, y'
'x+1/2, -z-1/4, -y-1/4'
'x, z, y-1/2'
'-x+1/4, z+1/2, -y-3/4'
'-z-1/4, -y+1/4, x'
'-z+1/4, y+1/2, -x-3/4'
'z+1/2, -y-1/4, -x-1/4'
'z, y, x-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
Zn1 Zn 0.668532(9) 0.288606(8) 0.034656(11) 0.1480(3) Uani 1 1 d .
Zn2 Zn 0.630794(11) 0.326385(10) 0.045467(13) 0.1746(4) Uani 1 1 d .
O1 O 0.66141(5) 0.29754(4) 0.00645(6) 0.1536(12) Uani 1 1 d .
O2 O 0.63684(7) 0.32126(8) 0.01486(7) 0.2011(18) Uani 1 1 d .
O3 O 0.59891(6) 0.36104(7) -0.03947(8) 0.1943(17) Uani 1 1 d .
O4 O 0.60604(8) 0.35708(9) -0.07180(10) 0.233(2) Uani 1 1 d .
O5 O 0.66353(5) 0.30736(6) -0.09314(7) 0.1671(12) Uani 1 1 d .
O6 O 0.68586(5) 0.29696(7) -0.06758(6) 0.1747(14) Uani 1 1 d .
C1 C 0.64557(7) 0.31840(7) -0.02158(9) 0.1433(15) Uani 1 1 d .
C2 C 0.62916(8) 0.33267(7) -0.02674(10) 0.1502(16) Uani 1 1 d .
H2 H 0.6201 0.3384 -0.0160 0.180 Uiso 1 1 calc R
C3 C 0.62666(8) 0.33794(9) -0.04750(11) 0.1576(17) Uani 1 1 d .
C4 C 0.63894(7) 0.32879(7) -0.06345(10) 0.1557(18) Uani 1 1 d .
H4 H 0.6364 0.3320 -0.0780 0.187 Uiso 1 1 calc R
C5 C 0.65558(6) 0.31435(7) -0.05754(9) 0.1436(15) Uani 1 1 d .
C6 C 0.65850(6) 0.31009(7) -0.03616(9) 0.1347(14) Uani 1 1 d .
H6 H 0.6699 0.3011 -0.0318 0.162 Uiso 1 1 calc R
C7 C 0.64787(8) 0.31183(9) 0.00162(12) 0.176(2) Uani 1 1 d .
C8 C 0.60940(10) 0.35299(10) -0.05381(13) 0.177(2) Uani 1 1 d .
C9 C 0.66969(7) 0.30557(8) -0.07393(10) 0.1583(18) Uani 1 1 d .
O7 O 0.61635(6) 0.30089(7) 0.05262(8) 0.2015(17) Uani 1 1 d .
O8 O 0.64438(8) 0.28042(6) 0.05235(7) 0.1872(14) Uani 1 1 d .
C10 C 0.61139(10) 0.26451(10) 0.05560(12) 0.183(2) Uani 1 1 d .
C11 C 0.61977(12) 0.24471(11) 0.05148(12) 0.187(2) Uani 1 1 d .
H11 H 0.6345 0.2430 0.0482 0.224 Uiso 1 1 calc R
C12 C 0.60660(15) 0.22777(14) 0.05217(13) 0.204(3) Uani 1 1 d .
H12 H 0.6118 0.2143 0.0476 0.245 Uiso 1 1 calc R
C13 C 0.58613(16) 0.22929(13) 0.05914(14) 0.210(3) Uani 1 1 d .
C14 C 0.57738(14) 0.24883(16) 0.06454(19) 0.250(4) Uani 1 1 d .
H14 H 0.5629 0.2503 0.0686 0.300 Uiso 1 1 calc R
C15 C 0.59076(14) 0.26566(14) 0.06361(17) 0.239(4) Uani 1 1 d .
H15 H 0.5858 0.2790 0.0687 0.287 Uiso 1 1 calc R
C16 C 0.62470(10) 0.28326(10) 0.05312(11) 0.170(2) Uani 1 1 d .
C17 C 0.56944(15) 0.21067(16) 0.0578(2) 0.228(3) Uani 1 1 d .
O9 O 0.69069(5) 0.26797(4) 0.04110(5) 0.1428(10) Uani 1 1 d .
O10 O 0.66956(5) 0.24880(5) 0.02016(6) 0.1711(14) Uani 1 1 d .
C18 C 0.5541(2) 0.20784(19) 0.07153(17) 0.233(4) Uani 1 1 d .
H18 H 0.5532 0.2171 0.0835 0.279 Uiso 1 1 calc R
C19 C 0.70253(5) 0.23375(5) 0.03216(5) 0.1018(8) Uani 1 1 d .
C20 C 0.70250(5) 0.21828(5) 0.01662(5) 0.1005(8) Uani 1 1 d .
H20 H 0.6917 0.2185 0.0060 0.121 Uiso 1 1 calc R
C21 C 0.68637(6) 0.25179(7) 0.03047(7) 0.1312(13) 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 0.0026 0.0014 '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 0.0052 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0094 0.0053 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3104 1.2943 '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 Zn1 O9 123.80(13) . .
O1 Zn1 O8 115.06(17) . .
O9 Zn1 O8 105.22(16) . .
O1 Zn1 O6 103.12(16) . 176_665
O9 Zn1 O6 98.22(12) . 176_665
O8 Zn1 O6 109.48(19) . 176_665
O1 Zn1 C21 105.66(13) . .
O9 Zn1 C21 27.62(12) . .
O8 Zn1 C21 99.17(16) . .
O6 Zn1 C21 124.95(13) 176_665 .
O7 Zn2 O5 126.80(17) . 176_665
O7 Zn2 O3 111.11(19) . 85_445
O5 Zn2 O3 112.74(17) 176_665 85_445
O7 Zn2 O2 100.6(2) . .
O5 Zn2 O2 105.59(18) 176_665 .
O3 Zn2 O2 93.04(18) 85_445 .
C7 O1 Zn1 125.7(4) . .
C7 O2 Zn2 146.9(4) . .
C8 O3 Zn2 121.2(4) . 85_445
C9 O5 Zn2 132.7(3) . 179_655
C9 O6 Zn1 134.7(4) . 179_655
C6 C1 C2 122.7(5) . .
C6 C1 C7 119.6(4) . .
C2 C1 C7 117.6(5) . .
C3 C2 C1 117.6(5) . .
C2 C3 C4 121.9(4) . .
C2 C3 C8 119.7(5) . .
C4 C3 C8 118.3(6) . .
C3 C4 C5 118.7(5) . .
C6 C5 C4 118.1(5) . .
C6 C5 C9 122.0(4) . .
C4 C5 C9 119.8(5) . .
C1 C6 C5 120.8(4) . .
O2 C7 O1 123.6(7) . .
O2 C7 C1 117.5(4) . .
O1 C7 C1 118.9(5) . .
O4 C8 O3 121.3(5) . .
O4 C8 C3 121.5(7) . .
O3 C8 C3 117.2(7) . .
O6 C9 O5 127.1(5) . .
O6 C9 C5 116.1(5) . .
O5 C9 C5 116.7(4) . .
C16 O7 Zn2 124.4(4) . .
C16 O8 Zn1 138.9(4) . .
C11 C10 C15 118.1(7) . .
C11 C10 C16 119.5(6) . .
C15 C10 C16 122.2(6) . .
C12 C11 C10 118.2(7) . .
C11 C12 C13 122.3(8) . .
C12 C13 C14 121.0(8) . .
C12 C13 C17 124.0(8) . .
C14 C13 C17 114.0(9) . .
C15 C14 C13 115.8(8) . .
C14 C15 C10 123.6(7) . .
O7 C16 O8 123.4(7) . .
O7 C16 C10 119.3(6) . .
O8 C16 C10 117.2(5) . .
C18 C17 C18 117.2(12) . 30_554
C18 C17 C13 123.8(15) . .
C18 C17 C13 118.9(12) 30_554 .
C21 O9 Zn1 106.0(2) . .
C17 C18 C17 122.6(12) . 84_544
C20 C19 C20 118.9(3) . 11
C20 C19 C21 118.3(3) . .
C20 C19 C21 122.5(3) 11 .
C19 C20 C19 121.1(3) . 8_545
O9 C21 O10 125.7(3) . .
O9 C21 C19 115.1(3) . .
O10 C21 C19 119.1(3) . .
O9 C21 Zn1 46.35(17) . .
O10 C21 Zn1 79.7(2) . .
C19 C21 Zn1 161.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.911(3) .
Zn1 O9 1.944(2) .
Zn1 O8 1.949(5) .
Zn1 O6 1.981(3) 176_665
Zn1 C21 2.582(4) .
Zn2 O7 1.893(5) .
Zn2 O5 1.907(4) 176_665
Zn2 O3 1.918(3) 85_445
Zn2 O2 1.985(4) .
O1 C7 1.272(5) .
O2 C7 1.233(6) .
O3 C8 1.225(8) .
O3 Zn2 1.918(3) 85_445
O4 C8 1.177(8) .
O5 C9 1.272(6) .
O5 Zn2 1.907(4) 179_655
O6 C9 1.218(5) .
O6 Zn1 1.982(3) 179_655
C1 C6 1.330(6) .
C1 C2 1.403(6) .
C1 C7 1.521(8) .
C2 C3 1.354(7) .
C3 C4 1.388(7) .
C3 C8 1.491(7) .
C4 C5 1.432(6) .
C5 C6 1.381(7) .
C5 C9 1.465(7) .
O7 C16 1.225(6) .
O8 C16 1.249(7) .
C10 C11 1.375(8) .
C10 C15 1.392(9) .
C10 C16 1.451(9) .
C11 C12 1.348(10) .
C12 C13 1.361(10) .
C13 C14 1.386(11) .
C13 C17 1.572(12) .
C14 C15 1.351(10) .
C17 C18 1.308(11) .
C17 C18 1.354(11) 30_554
O9 C21 1.245(5) .
O10 C21 1.252(5) .
C18 C17 1.354(11) 84_544
C19 C20 1.377(4) .
C19 C20 1.381(4) 11
C19 C21 1.524(4) .
C20 C19 1.381(4) 8_545
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 -0.003 0.000 0.001 170143 23812 ' '
