#------------------------------------------------------------------------------
#$Date: 2017-09-12 06:44:13 +0300 (Tue, 12 Sep 2017) $
#$Revision: 200672 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/61/4126193.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_4126193
loop_
_publ_author_name
'Tu, Binbin'
'Pang, Qingqing'
'Xu, Huoshu'
'Li, Xiaomin'
'Wang, Yulin'
'Ma, Zhen'
'Weng, Linhong'
'Li, Qiaowei'
_publ_section_title
;
 Reversible Redox Activity in Multicomponent Metal-Organic Frameworks
 Constructed from Trinuclear Copper Pyrazolate Building Blocks.
;
_journal_issue                   23
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7998
_journal_page_last               8007
_journal_paper_doi               10.1021/jacs.7b03578
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C77 H24 Cu12 N28 O39 Zn12'
_chemical_formula_weight         3512.16
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           131
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_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            2
_cell_length_a                   25.4241(7)
_cell_length_b                   25.4241(7)
_cell_length_c                   30.4446(8)
_cell_measurement_reflns_used    671
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      57.38
_cell_measurement_theta_min      1.86
_cell_volume                     19678.9(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            57349
_diffrn_reflns_theta_full        58.82
_diffrn_reflns_theta_max         58.82
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3404
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.704
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         7253
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0584
_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          0.1701
_refine_ls_wR_factor_ref         0.1766
_reflns_number_gt                5137
_reflns_number_total             7253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja7b03578_si_005.cif
_cod_data_source_block           FDM-7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4126193--4126194.cif.
;
_cod_original_sg_symbol_H-M      P4(2)/mmc
_cod_database_code               4126193
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'
'-x, y, -z'
'x, -y, -z'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z-1/2'
'-y, x, -z-1/2'
'x, -y, z'
'-x, y, z'
'-y, -x, z-1/2'
'y, x, 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
Zn1 Zn 0.34497(2) 0.5000 0.05072(2) 0.0576(2) Uani 1 2 d S
Zn2 Zn 0.25559(3) 0.43682(4) 0.0000 0.0849(3) Uani 1 2 d S
Zn3 Zn 0.0000 0.06163(3) 0.21286(2) 0.0720(3) Uani 1 2 d S
Cu1 Cu 0.22061(7) 0.26289(8) 0.20261(5) 0.3369(16) Uani 1 1 d .
Cu2 Cu 0.32049(4) 0.32049(4) 0.2500 0.2802(17) Uani 1 2 d S
C1 C 0.3204(3) 0.3739(3) 0.1646(2) 0.188(4) Uani 1 1 d D
H1 H 0.3508 0.3947 0.1700 0.226 Uiso 1 1 calc R
C2 C 0.2890(3) 0.3759(3) 0.1263(2) 0.150(3) Uani 1 1 d D
C3 C 0.2499(3) 0.3402(3) 0.1334(3) 0.214(5) Uani 1 1 d D
H3 H 0.2215 0.3329 0.1141 0.257 Uiso 1 1 calc R
C4 C 0.2961(2) 0.4094(3) 0.0887(2) 0.128(2) Uani 1 1 d .
C5 C 0.4686(3) 0.5000 0.0362(4) 0.149(4) Uani 1 2 d S
C6 C 0.5000 0.5000 0.0000 0.058(3) Uani 1 8 d S
C7 C 0.4357(7) 0.5000 0.0000 0.140(7) Uani 1 4 d SD
C8 C 0.1465(3) 0.1774(4) 0.2189(2) 0.210(5) Uani 1 1 d .
H8 H 0.1271 0.1816 0.1925 0.252 Uiso 1 1 calc R
C9 C 0.1379(2) 0.1379(2) 0.2500 0.184(6) Uani 1 2 d SD
C10 C 0.0976(2) 0.0976(2) 0.2500 0.151(4) Uani 1 2 d SD
C11 C 0.1582(4) 0.5000 0.0000 0.126(6) Uani 1 4 d SD
C15 C 0.0000 0.0622(7) 0.0168(4) 0.129(6) Uani 0.50 2 d SPDU
C16 C 0.0000 0.0000 0.1313(3) 0.098(3) Uani 1 4 d SD
C20 C 0.0000 0.0213(5) 0.0000 0.072(5) Uani 0.50 4 d SPD
C22 C 0.0000 0.0655(7) 0.0647(5) 0.166(12) Uani 0.50 2 d SPD
C25 C 0.0678(5) 0.4726(7) 0.0000 0.091(4) Uani 0.50 2 d SPDU
C26 C 0.0000 0.0000 0.0819(3) 0.136(6) Uani 1 4 d SD
C27 C 0.0000 0.0297(6) 0.0562(4) 0.078(4) Uani 0.50 2 d SP
N1 N 0.3012(3) 0.3392(3) 0.1910(2) 0.226(5) Uani 1 1 d .
N2 N 0.2583(3) 0.3175(3) 0.1719(3) 0.264(6) Uani 1 1 d .
N3 N 0.1846(3) 0.2072(3) 0.2312(2) 0.226(4) Uani 1 1 d .
N4 N 0.41714(19) 0.5000 0.0315(2) 0.0752(17) Uani 1 2 d SD
O1 O 0.2685(2) 0.2685(2) 0.2500 0.399(11) Uani 1 2 d S
O2 O 0.33528(12) 0.44032(14) 0.08931(12) 0.1063(11) Uani 1 1 d .
O3 O 0.26276(16) 0.4053(2) 0.05698(15) 0.1505(19) Uani 1 1 d .
O5 O 0.06473(19) 0.0984(2) 0.21897(12) 0.162(2) Uani 1 1 d .
O6 O 0.17939(16) 0.4559(3) 0.0000 0.118(2) Uani 1 2 d S
O7 O 0.0000 0.0432(2) 0.14951(13) 0.1004(16) Uani 1 2 d S
O8 O 0.29887(17) 0.5000 0.0000 0.0577(12) Uani 1 4 d S
O9 O 0.0000 0.0000 0.2500 0.0571(17) Uani 1 8 d S
C13 C 0.0990(4) 0.5000 0.0000 0.133(6) Uani 1 4 d SD
C41 C 0.0767(6) 0.4382(7) 0.0000 0.112(6) Uani 0.50 2 d SPDU
C32 C 0.0000 0.4787(6) 0.0000 0.064(4) Uani 0.50 4 d SPD
C33 C 0.0197(5) 0.4390(8) 0.0000 0.126(5) Uani 0.50 2 d SPDU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
N4 Zn1 O2 107.80(15) . 13_565
N4 Zn1 O2 107.80(15) . .
O2 Zn1 O2 103.3(3) 13_565 .
N4 Zn1 O8 109.5(2) . .
O2 Zn1 O8 114.01(12) 13_565 .
O2 Zn1 O8 114.01(12) . .
N4 Zn1 Zn1 72.33(19) . 10
O2 Zn1 Zn1 127.40(12) 13_565 10
O2 Zn1 Zn1 127.40(12) . 10
O8 Zn1 Zn1 37.20(10) . 10
O3 Zn2 O3 129.3(4) 10 .
O3 Zn2 O8 106.92(14) 10 .
O3 Zn2 O8 106.92(14) . .
O3 Zn2 O6 101.15(15) 10 .
O3 Zn2 O6 101.15(15) . .
O8 Zn2 O6 110.4(2) . .
O5 Zn3 O5 119.8(4) . 14
O5 Zn3 O9 109.98(15) . .
O5 Zn3 O9 109.98(15) 14 .
O5 Zn3 O7 102.19(15) . .
O5 Zn3 O7 102.19(15) 14 .
O9 Zn3 O7 112.16(16) . .
O5 Zn3 Zn3 119.46(19) . 2
O5 Zn3 Zn3 119.46(19) 14 2
O9 Zn3 Zn3 35.82(2) . 2
O7 Zn3 Zn3 76.35(15) . 2
O1 Cu1 N3 90.9(3) . .
O1 Cu1 N2 89.8(3) . .
N3 Cu1 N2 177.7(5) . .
O1 Cu2 N1 89.69(15) . 7
O1 Cu2 N1 89.69(15) . .
N1 Cu2 N1 179.4(3) 7 .
N1 C1 C2 109.0(5) . .
C3 C2 C1 104.9(5) . .
C3 C2 C4 127.8(6) . .
C1 C2 C4 127.3(5) . .
N2 C3 C2 108.3(6) . .
O2 C4 O3 125.2(5) . .
O2 C4 C2 117.1(5) . .
O3 C4 C2 117.7(5) . .
N4 C5 C6 119.6(9) . .
N4 C5 C7 46.6(5) . .
C6 C5 C7 73.1(9) . .
N4 C5 C5 173.7(6) . 2_665
C6 C5 C5 54.1(4) . 2_665
C7 C5 C5 127.2(8) . 2_665
C5 C6 C5 108.2(8) . 10
C5 C6 C5 71.8(8) . 2_665
C5 C6 C5 180.0(6) 10 2_665
C5 C6 C5 180.0(6) . 9_665
C5 C6 C5 71.8(8) 10 9_665
C5 C6 C5 108.2(8) 2_665 9_665
C5 C6 C7 125.9(4) . 9_665
C5 C6 C7 125.9(4) 10 9_665
C5 C6 C7 54.1(4) 2_665 9_665
C5 C6 C7 54.1(4) 9_665 9_665
C5 C6 C7 54.1(4) . .
C5 C6 C7 54.1(4) 10 .
C5 C6 C7 125.9(4) 2_665 .
C5 C6 C7 125.9(4) 9_665 .
C7 C6 C7 180.0 9_665 .
N4 C7 N4 127.7(19) . 10
N4 C7 C5 169.0(16) . 10
N4 C7 C5 63.3(6) 10 10
N4 C7 C5 63.3(6) . .
N4 C7 C5 169.0(16) 10 .
C5 C7 C5 105.7(15) 10 .
N4 C7 C6 116.2(10) . .
N4 C7 C6 116.2(10) 10 .
C5 C7 C6 52.8(8) 10 .
C5 C7 C6 52.8(8) . .
N3 C8 C9 110.2(6) . .
C8 C9 C8 103.5(8) 7 .
C8 C9 C10 128.3(4) 7 .
C8 C9 C10 128.3(4) . .
O5 C10 O5 125.7(8) . 7
O5 C10 C9 117.2(4) . .
O5 C10 C9 117.2(4) 7 .
O6 C11 O6 128.6(10) 13_565 .
O6 C11 C13 115.7(5) 13_565 .
O6 C11 C13 115.7(5) . .
C15 C15 C20 63.8(7) 10 .
C15 C15 C27 145.4(9) 10 .
C20 C15 C27 81.6(11) . .
C15 C15 C22 176.7(10) 10 .
C20 C15 C22 119.5(14) . .
C27 C15 C22 37.9(7) . .
O7 C16 O7 126.3(9) . 2
O7 C16 C26 116.8(4) . .
O7 C16 C26 116.8(4) 2 .
C20 C20 C15 153.8(7) 9 .
C20 C20 C15 153.8(7) 9 10
C15 C20 C15 52.4(15) . 10
C20 C20 C27 97.1(7) 9 .
C15 C20 C27 56.7(9) . .
C15 C20 C27 109.1(11) 10 .
C20 C20 C27 97.1(7) 9 10
C15 C20 C27 109.1(11) . 10
C15 C20 C27 56.7(9) 10 10
C27 C20 C27 165.7(14) . 10
C27 C22 C15 70.7(16) . .
C27 C22 C26 33.4(9) . .
C15 C22 C26 104.2(14) . .
C41 C25 C13 116.8(18) . .
C41 C25 C25 165.6(16) . 13_565
C13 C25 C25 48.7(9) . 13_565
C41 C25 C33 69.6(19) . .
C13 C25 C33 173.6(17) . .
C25 C25 C33 124.9(9) 13_565 .
C41 C25 C32 110(2) . .
C13 C25 C32 133.5(15) . .
C25 C25 C32 84.8(8) 13_565 .
C33 C25 C32 40.1(8) . .
C27 C26 C27 87.8(16) 2 .
C27 C26 C16 136.1(8) 2 .
C27 C26 C16 136.1(8) . .
C27 C26 C22 28.7(7) 2 2
C27 C26 C22 116.5(13) . 2
C16 C26 C22 107.4(7) . 2
C27 C26 C22 116.5(13) 2 .
C27 C26 C22 28.7(7) . .
C16 C26 C22 107.4(7) . .
C22 C26 C22 145.1(14) 2 .
C22 C27 C26 117.9(14) . .
C22 C27 C15 71.4(16) . .
C26 C27 C15 170.7(15) . .
C22 C27 C27 164.0(13) . 2
C26 C27 C27 46.1(8) . 2
C15 C27 C27 124.6(9) . 2
C22 C27 C20 113.1(17) . .
C26 C27 C20 128.9(13) . .
C15 C27 C20 41.8(8) . .
C27 C27 C20 82.9(7) 2 .
C1 N1 N2 108.5(5) . .
C1 N1 Cu2 131.0(4) . .
N2 N1 Cu2 120.4(4) . .
C3 N2 N1 109.3(5) . .
C3 N2 Cu1 131.6(5) . .
N1 N2 Cu1 119.1(4) . .
C8 N3 N3 107.7(4) . 7
C8 N3 Cu1 132.1(4) . .
N3 N3 Cu1 118.8(2) 7 .
C7 N4 C5 70.1(9) . .
C7 N4 Zn1 133.8(11) . .
C5 N4 Zn1 156.1(7) . .
Cu2 O1 Cu1 120.5(2) . .
Cu2 O1 Cu1 120.5(2) . 7
Cu1 O1 Cu1 119.0(5) . 7
C4 O2 Zn1 125.3(3) . .
C4 O3 Zn2 134.8(4) . .
C10 O5 Zn3 129.7(4) . .
C11 O6 Zn2 129.7(6) . .
C16 O7 Zn3 130.5(5) . .
Zn1 O8 Zn1 105.6(2) . 10
Zn1 O8 Zn2 109.978(18) . .
Zn1 O8 Zn2 109.978(18) 10 .
Zn1 O8 Zn2 109.978(18) . 13_565
Zn1 O8 Zn2 109.978(18) 10 13_565
Zn2 O8 Zn2 111.2(2) . 13_565
Zn3 O9 Zn3 110.03(2) 11_556 2
Zn3 O9 Zn3 108.37(5) 11_556 12_556
Zn3 O9 Zn3 110.03(2) 2 12_556
Zn3 O9 Zn3 110.03(2) 11_556 .
Zn3 O9 Zn3 108.37(5) 2 .
Zn3 O9 Zn3 110.03(2) 12_556 .
C25 C13 C25 82.6(18) . 13_565
C25 C13 C11 138.7(9) . .
C25 C13 C11 138.7(9) 13_565 .
C25 C13 C41 28.8(9) . .
C25 C13 C41 111.4(13) 13_565 .
C11 C13 C41 109.9(7) . .
C25 C13 C41 111.4(13) . 13_565
C25 C13 C41 28.8(9) 13_565 13_565
C11 C13 C41 109.9(7) . 13_565
C41 C13 C41 140.2(14) . 13_565
C25 C41 C33 74.8(19) . .
C25 C41 C13 34.4(12) . .
C33 C41 C13 109.1(15) . .
C32 C32 C33 153.7(7) 9_565 5
C32 C32 C33 153.7(7) 9_565 .
C33 C32 C33 52.6(15) 5 .
C32 C32 C25 95.2(8) 9_565 5
C33 C32 C25 58.5(9) 5 5
C33 C32 C25 111.2(12) . 5
C32 C32 C25 95.2(8) 9_565 .
C33 C32 C25 111.2(12) 5 .
C33 C32 C25 58.5(9) . .
C25 C32 C25 169.7(16) 5 .
C33 C33 C32 63.7(7) 5 .
C33 C33 C41 179.2(11) 5 .
C32 C33 C41 117.1(15) . .
C33 C33 C25 145.1(9) 5 .
C32 C33 C25 81.4(12) . .
C41 C33 C25 35.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 1.926(5) .
Zn1 O2 1.935(3) 13_565
Zn1 O2 1.935(3) .
Zn1 O8 1.938(3) .
Zn1 Zn1 3.0881(13) 10
Zn2 O3 1.920(4) 10
Zn2 O3 1.920(4) .
Zn2 O8 1.947(3) .
Zn2 O6 1.997(4) .
Zn3 O5 1.902(4) .
Zn3 O5 1.902(4) 14
Zn3 O9 1.9322(8) .
Zn3 O7 1.985(4) .
Zn3 Zn3 3.1336(18) 2
Cu1 O1 1.893(5) .
Cu1 N3 1.897(5) .
Cu1 N2 1.927(5) .
Cu2 O1 1.870(9) .
Cu2 N1 1.921(5) 7
Cu2 N1 1.921(5) .
C1 N1 1.291(7) .
C1 C2 1.414(8) .
C2 C3 1.364(8) .
C2 C4 1.438(7) .
C3 N2 1.324(8) .
C4 O2 1.268(6) .
C4 O3 1.290(7) .
C5 N4 1.316(10) .
C5 C6 1.362(12) .
C5 C7 1.385(12) .
C5 C5 1.598(18) 2_665
C6 C5 1.362(12) 10
C6 C5 1.362(12) 2_665
C6 C5 1.362(12) 9_665
C6 C7 1.635(17) 9_665
C6 C7 1.635(17) .
C7 N4 1.069(7) .
C7 N4 1.069(7) 10
C7 C5 1.385(12) 10
C8 N3 1.285(7) .
C8 C9 1.397(8) .
C9 C8 1.397(8) 7
C9 C10 1.449(11) .
C10 O5 1.262(5) .
C10 O5 1.262(5) 7
C11 O6 1.245(6) 13_565
C11 O6 1.245(6) .
C11 C13 1.503(13) .
C15 C15 1.03(3) 10
C15 C20 1.161(18) .
C15 C27 1.46(2) .
C15 C22 1.46(2) .
C16 O7 1.231(6) .
C16 O7 1.231(6) 2
C16 C26 1.502(13) .
C20 C20 1.08(3) 9
C20 C15 1.161(18) 10
C20 C27 1.723(11) .
C20 C27 1.723(11) 10
C22 C27 0.947(17) .
C22 C26 1.745(15) .
C25 C41 0.902(19) .
C25 C13 1.056(15) .
C25 C25 1.39(4) 13_565
C25 C33 1.49(2) .
C25 C32 1.731(13) .
C26 C27 1.088(13) 2
C26 C27 1.088(13) .
C26 C22 1.745(15) 2
C27 C27 1.51(3) 2
N1 N2 1.354(7) .
N3 N3 1.404(10) 7
O1 Cu1 1.893(5) 7
O8 Zn1 1.938(3) 10
O8 Zn2 1.947(3) 13_565
O9 Zn3 1.9322(8) 11_556
O9 Zn3 1.9322(8) 2
O9 Zn3 1.9322(8) 12_556
C13 C25 1.056(15) 13_565
C13 C41 1.670(17) .
C13 C41 1.670(17) 13_565
C41 C33 1.450(19) .
C32 C32 1.08(3) 9_565
C32 C33 1.127(18) 5
C32 C33 1.127(18) .
C32 C25 1.731(13) 5
C33 C33 1.00(3) 5
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 -0.012 0.195 -0.004 15945 4162 ' '
