#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:06:58 +0100 (jue 28 de nov de 2019) $
#$Revision: 244761 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/95/7239544.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_7239544
loop_
_publ_author_name
'Qian, Jinjie'
'Jiang, Feilong'
'Su, Kongzhao'
'Pan, Jie'
'Zhang, Linjie'
'Li, Xingjun'
'Yuan, Daqiang'
'Hong, Maochun'
_publ_section_title
;
 Sorption behaviour in a unique 3,12-connected zinc--organic framework
 with 2.4 nm cages
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              10631
_journal_paper_doi               10.1039/c3ta12391j
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C11 H5 N0.5 O3 Zn0.75'
_chemical_formula_weight         241.18
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'I m -3'
_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            48
_cell_length_a                   27.3685(2)
_cell_length_b                   27.3685(2)
_cell_length_c                   27.3685(2)
_cell_measurement_reflns_used    13499
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.8220
_cell_measurement_theta_min      3.9270
_cell_volume                     20500.0(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 5.2797
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0110
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16467
_diffrn_reflns_theta_full        67.39
_diffrn_reflns_theta_max         67.39
_diffrn_reflns_theta_min         3.96
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_T_max  0.9256
_exptl_absorpt_correction_T_min  0.8846
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5808
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.905
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3190
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0799
_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)+(0.1863P)²+29.2467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2435
_refine_ls_wR_factor_ref         0.2527
_reflns_number_gt                2820
_reflns_number_total             3190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta12391j.txt
_cod_data_source_block           FJI-2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Cubic' was changed to
'cubic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Im-3
_cod_original_formula_sum        'C11 H5 N0.50 O3 Zn0.75'
_cod_database_code               7239544
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'-x, -y, z'
'x, -y, -z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'x, y, -z'
'-x, y, z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-z+1/2, x+1/2, y+1/2'
'y+1/2, -z+1/2, x+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, z+1/2, x+1/2'
'x+1/2, y+1/2, -z+1/2'
'-x+1/2, y+1/2, z+1/2'
'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
Zn1 Zn 0.5000 0.16598(3) 0.0000 0.0329(3) Uani 1 4 d S
Zn2 Zn 0.5000 0.05910(3) 0.06332(4) 0.0610(4) Uani 1 2 d S
O1 O 0.44591(10) 0.16687(10) 0.05364(11) 0.0538(7) Uani 1 1 d .
O2 O 0.44185(12) 0.09395(11) 0.09009(13) 0.0703(10) Uani 1 1 d .
O5 O 0.5000 0.09046(15) 0.0000 0.0413(10) Uani 1 4 d S
O6 O 0.5000 0.3919(3) 0.0000 0.080(2) Uani 1 4 d S
C1 C 0.42764(14) 0.13697(13) 0.08115(15) 0.0491(9) Uani 1 1 d .
C2 C 0.38267(14) 0.15268(13) 0.10968(14) 0.0485(9) Uani 1 1 d .
C3 C 0.36987(16) 0.20171(14) 0.11207(17) 0.0587(11) Uani 1 1 d .
H3 H 0.3895 0.2254 0.0961 0.070 Uiso 1 1 calc R
C4 C 0.32885(16) 0.21633(15) 0.13751(17) 0.0607(11) Uani 1 1 d .
H4 H 0.3213 0.2501 0.1400 0.073 Uiso 1 1 calc R
C5 C 0.29836(14) 0.18198(15) 0.15954(15) 0.0542(10) Uani 1 1 d .
C6 C 0.31111(16) 0.13314(14) 0.15688(16) 0.0563(10) Uani 1 1 d .
H6 H 0.2909 0.1093 0.1720 0.068 Uiso 1 1 calc R
C7 C 0.35350(15) 0.11845(14) 0.13206(15) 0.0558(10) Uani 1 1 d .
H7 H 0.3621 0.0848 0.1307 0.067 Uiso 1 1 calc R
C8 C 0.25398(15) 0.19783(15) 0.18669(15) 0.0561(11) Uani 1 1 d .
C9 C 0.23842(16) 0.17167(15) 0.22763(16) 0.0568(10) Uani 1 1 d .
H9 H 0.2558 0.1433 0.2375 0.068 Uiso 1 1 calc R
C12 C 0.5000 0.2695(3) 0.0484(3) 0.078(2) Uani 1 2 d S
C10 C 0.5439(6) 0.2653(6) -0.0257(7) 0.127(7) Uani 0.50 1 d P
C13 C 0.5000 0.3255(3) 0.0463(3) 0.094(3) Uani 1 2 d SU
C11 C 0.5446(4) 0.3243(6) -0.0200(6) 0.122(7) Uani 0.50 1 d P
N1 N 0.5000 0.2466(2) 0.0000 0.0533(16) Uani 1 4 d S
N2 N 0.5000 0.3394(3) 0.0000 0.0652(19) Uani 1 4 d S
O3 O 0.4521(4) 0.0000 0.0313(3) 0.145(3) Uani 1 2 d S
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'
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'
Zn Zn -1.5491 0.6778 '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'
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
O5 Zn1 O1 90.67(8) . 34
O5 Zn1 O1 90.67(8) . 12_655
O1 Zn1 O1 90.47(18) 34 12_655
O5 Zn1 O1 90.67(8) . 35_655
O1 Zn1 O1 178.66(15) 34 35_655
O1 Zn1 O1 89.51(18) 12_655 35_655
O5 Zn1 O1 90.67(8) . .
O1 Zn1 O1 89.51(18) 34 .
O1 Zn1 O1 178.66(15) 12_655 .
O1 Zn1 O1 90.47(18) 35_655 .
O5 Zn1 N1 180.0 . .
O1 Zn1 N1 89.33(8) 34 .
O1 Zn1 N1 89.33(8) 12_655 .
O1 Zn1 N1 89.33(8) 35_655 .
O1 Zn1 N1 89.33(8) . .
O5 Zn2 O2 96.72(12) . 35_655
O5 Zn2 O2 96.72(12) . .
O2 Zn2 O2 105.9(2) 35_655 .
O5 Zn2 O6 153.5(2) . 38
O2 Zn2 O6 99.16(14) 35_655 38
O2 Zn2 O6 99.16(14) . 38
O5 Zn2 O3 88.3(2) . .
O2 Zn2 O3 161.4(2) 35_655 .
O2 Zn2 O3 91.3(3) . .
O6 Zn2 O3 70.4(2) 38 .
O5 Zn2 O3 88.3(2) . 10_655
O2 Zn2 O3 91.3(3) 35_655 10_655
O2 Zn2 O3 161.4(2) . 10_655
O6 Zn2 O3 70.4(2) 38 10_655
O3 Zn2 O3 70.9(5) . 10_655
C1 O1 Zn1 135.9(3) . .
C1 O2 Zn2 128.3(3) . .
Zn2 O5 Zn2 127.3(2) 34 .
Zn2 O5 Zn1 116.34(11) 34 .
Zn2 O5 Zn1 116.34(11) . .
N2 O6 Zn2 127.15(18) . 42_554
N2 O6 Zn2 127.15(18) . 39
Zn2 O6 Zn2 105.7(4) 42_554 39
O1 C1 O2 128.2(4) . .
O1 C1 C2 117.4(3) . .
O2 C1 C2 114.4(3) . .
C7 C2 C3 119.4(3) . .
C7 C2 C1 120.4(3) . .
C3 C2 C1 120.1(3) . .
C4 C3 C2 120.6(4) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C3 C4 C5 120.6(4) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C6 C5 C4 118.5(3) . .
C6 C5 C8 120.9(4) . .
C4 C5 C8 120.5(4) . .
C5 C6 C7 120.7(4) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C2 C7 C6 120.0(3) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C9 C8 C9 119.3(3) 2 .
C9 C8 C5 120.7(3) 2 .
C9 C8 C5 120.0(3) . .
C8 C9 C8 120.6(3) 3 .
C8 C9 H9 119.7 3 .
C8 C9 H9 119.7 . .
C10 C12 C10 124.5(14) 12_655 34
C10 C12 N1 63.3(7) 12_655 .
C10 C12 N1 63.3(7) 34 .
C10 C12 C13 93.9(8) 12_655 .
C10 C12 C13 93.9(8) 34 .
N1 C12 C13 113.2(7) . .
C10 C10 C12 117.2(7) 34 34
C10 C10 N1 61.7(8) 34 .
C12 C10 N1 61.9(7) 34 .
C10 C10 C11 84.5(9) 34 .
C12 C10 C11 88.2(12) 34 .
N1 C10 C11 107.9(10) . .
C10 C10 C11 52.2(7) 34 34
C12 C10 C11 102.7(10) 34 34
N1 C10 C11 89.4(8) . 34
C11 C10 C11 32.3(11) . 34
N2 C13 C11 61.3(8) . 12_655
N2 C13 C11 61.3(8) . 34
C11 C13 C11 118.9(14) 12_655 34
N2 C13 C12 108.9(8) . .
C11 C13 C12 89.8(8) 12_655 .
C11 C13 C12 89.8(8) 34 .
C11 C11 N2 66.9(6) 34 .
C11 C11 C13 120.5(7) 34 34
N2 C11 C13 56.1(5) . 34
C11 C11 C10 95.5(9) 34 .
N2 C11 C10 108.7(9) . .
C13 C11 C10 87.9(12) 34 .
C11 C11 C10 52.2(7) 34 34
N2 C11 C10 89.2(8) . 34
C13 C11 C10 108.7(8) 34 34
C10 C11 C10 43.2(12) . 34
C12 N1 C12 129.3(8) 34 .
C12 N1 C10 54.8(9) 34 35_655
C12 N1 C10 106.3(8) . 35_655
C12 N1 C10 54.8(9) 34 .
C12 N1 C10 106.3(8) . .
C10 N1 C10 108.2(18) 35_655 .
C12 N1 C10 106.3(8) 34 34
C12 N1 C10 54.8(9) . 34
C10 N1 C10 139.7(13) 35_655 34
C10 N1 C10 56.6(17) . 34
C12 N1 C10 106.3(8) 34 12_655
C12 N1 C10 54.8(9) . 12_655
C10 N1 C10 56.6(17) 35_655 12_655
C10 N1 C10 139.7(13) . 12_655
C10 N1 C10 108.2(18) 34 12_655
C12 N1 Zn1 115.3(4) 34 .
C12 N1 Zn1 115.3(4) . .
C10 N1 Zn1 110.2(7) 35_655 .
C10 N1 Zn1 110.2(7) . .
C10 N1 Zn1 110.2(7) 34 .
C10 N1 Zn1 110.2(7) 12_655 .
C13 N2 C13 146.5(10) 34 .
C13 N2 C11 62.6(7) 34 35_655
C13 N2 C11 106.9(6) . 35_655
C13 N2 C11 62.6(7) 34 .
C13 N2 C11 106.9(6) . .
C11 N2 C11 121.2(14) 35_655 .
C13 N2 C11 106.9(6) 34 34
C13 N2 C11 62.6(7) . 34
C11 N2 C11 145.7(14) 35_655 34
C11 N2 C11 46.2(12) . 34
C13 N2 C11 106.9(6) 34 12_655
C13 N2 C11 62.6(7) . 12_655
C11 N2 C11 46.2(12) 35_655 12_655
C11 N2 C11 145.7(14) . 12_655
C11 N2 C11 121.2(14) 34 12_655
C13 N2 O6 106.8(5) 34 .
C13 N2 O6 106.8(5) . .
C11 N2 O6 107.2(7) 35_655 .
C11 N2 O6 107.2(7) . .
C11 N2 O6 107.2(7) 34 .
C11 N2 O6 107.2(7) 12_655 .
O3 O3 Zn2 112.8(2) 34 .
O3 O3 Zn2 112.8(2) 34 10_655
Zn2 O3 Zn2 91.4(4) . 10_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 2.067(4) .
Zn1 O1 2.085(2) 34
Zn1 O1 2.085(2) 12_655
Zn1 O1 2.085(2) 35_655
Zn1 O1 2.085(2) .
Zn1 N1 2.206(6) .
Zn2 O5 1.934(2) .
Zn2 O2 1.995(3) 35_655
Zn2 O2 1.995(3) .
Zn2 O6 2.030(5) 38
Zn2 O3 2.259(7) .
Zn2 O3 2.259(7) 10_655
O1 C1 1.219(5) .
O2 C1 1.264(5) .
O5 Zn2 1.934(2) 34
O6 N2 1.436(11) .
O6 Zn2 2.030(5) 42_554
O6 Zn2 2.030(5) 39
C1 C2 1.520(5) .
C2 C7 1.375(6) .
C2 C3 1.388(5) .
C3 C4 1.380(6) .
C3 H3 0.9500 .
C4 C5 1.394(6) .
C4 H4 0.9500 .
C5 C6 1.383(5) .
C5 C8 1.488(5) .
C6 C7 1.403(5) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.387(5) 2
C8 C9 1.396(5) .
C9 C8 1.387(5) 3
C9 H9 0.9500 .
C12 C10 1.36(2) 12_655
C12 C10 1.36(2) 34
C12 N1 1.465(8) .
C12 C13 1.533(11) .
C10 C10 1.41(4) 34
C10 C12 1.36(2) 34
C10 N1 1.483(12) .
C10 C11 1.62(2) .
C10 C11 2.04(2) 34
C13 N2 1.324(9) .
C13 C11 1.416(13) 12_655
C13 C11 1.416(13) 34
C11 C11 1.10(3) 34
C11 N2 1.399(15) .
C11 C13 1.416(13) 34
C11 C10 2.04(2) 34
N1 C12 1.465(8) 34
N1 C10 1.483(12) 35_655
N1 C10 1.483(12) 34
N1 C10 1.483(12) 12_655
N2 C13 1.324(9) 34
N2 C11 1.399(15) 35_655
N2 C11 1.399(15) 34
N2 C11 1.399(15) 12_655
O3 O3 1.711(19) 34
O3 Zn2 2.259(7) 10_655
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
O5 Zn1 O1 C1 12.4(4) . .
O1 Zn1 O1 C1 103.1(4) 34 .
O1 Zn1 O1 C1 -167.6(4) 12_655 .
O1 Zn1 O1 C1 -78.3(4) 35_655 .
N1 Zn1 O1 C1 -167.6(4) . .
O5 Zn2 O2 C1 -32.2(4) . .
O2 Zn2 O2 C1 66.7(5) 35_655 .
O6 Zn2 O2 C1 169.1(4) 38 .
O3 Zn2 O2 C1 -120.6(5) . .
O3 Zn2 O2 C1 -137.0(9) 10_655 .
O2 Zn2 O5 Zn2 126.55(12) 35_655 34
O2 Zn2 O5 Zn2 -126.55(12) . 34
O6 Zn2 O5 Zn2 0.0 38 34
O3 Zn2 O5 Zn2 -35.5(3) . 34
O3 Zn2 O5 Zn2 35.5(3) 10_655 34
O2 Zn2 O5 Zn1 -53.45(12) 35_655 .
O2 Zn2 O5 Zn1 53.45(12) . .
O6 Zn2 O5 Zn1 180.0 38 .
O3 Zn2 O5 Zn1 144.5(3) . .
O3 Zn2 O5 Zn1 -144.5(3) 10_655 .
O1 Zn1 O5 Zn2 45.24(9) 34 34
O1 Zn1 O5 Zn2 -45.24(9) 12_655 34
O1 Zn1 O5 Zn2 -134.76(9) 35_655 34
O1 Zn1 O5 Zn2 134.76(9) . 34
N1 Zn1 O5 Zn2 0(59) . 34
O1 Zn1 O5 Zn2 -134.76(9) 34 .
O1 Zn1 O5 Zn2 134.76(9) 12_655 .
O1 Zn1 O5 Zn2 45.24(9) 35_655 .
O1 Zn1 O5 Zn2 -45.24(9) . .
N1 Zn1 O5 Zn2 0(60) . .
Zn1 O1 C1 O2 10.7(8) . .
Zn1 O1 C1 C2 -170.8(3) . .
Zn2 O2 C1 O1 1.0(7) . .
Zn2 O2 C1 C2 -177.6(3) . .
O1 C1 C2 C7 164.5(4) . .
O2 C1 C2 C7 -16.8(6) . .
O1 C1 C2 C3 -13.5(6) . .
O2 C1 C2 C3 165.2(4) . .
C7 C2 C3 C4 1.4(7) . .
C1 C2 C3 C4 179.4(4) . .
C2 C3 C4 C5 -2.7(8) . .
C3 C4 C5 C6 2.4(7) . .
C3 C4 C5 C8 -179.6(5) . .
C4 C5 C6 C7 -0.7(7) . .
C8 C5 C6 C7 -178.7(4) . .
C3 C2 C7 C6 0.3(7) . .
C1 C2 C7 C6 -177.8(4) . .
C5 C6 C7 C2 -0.6(7) . .
C6 C5 C8 C9 -148.3(5) . 2
C4 C5 C8 C9 33.8(7) . 2
C6 C5 C8 C9 31.5(7) . .
C4 C5 C8 C9 -146.4(5) . .
C9 C8 C9 C8 -1.8(11) 2 3
C5 C8 C9 C8 178.4(3) . 3
C10 C12 C13 N2 -62.5(7) 12_655 .
C10 C12 C13 N2 62.5(7) 34 .
N1 C12 C13 N2 0.0 . .
C10 C12 C13 C11 -3.1(10) 12_655 12_655
C10 C12 C13 C11 122.0(10) 34 12_655
N1 C12 C13 C11 59.4(7) . 12_655
C10 C12 C13 C11 -122.0(10) 12_655 34
C10 C12 C13 C11 3.1(10) 34 34
N1 C12 C13 C11 -59.4(7) . 34
C10 C10 C11 C11 0.000(2) 34 34
C12 C10 C11 C11 117.6(7) 34 34
N1 C10 C11 C11 57.9(12) . 34
C10 C10 C11 N2 -67.5(8) 34 .
C12 C10 C11 N2 50.1(12) 34 .
N1 C10 C11 N2 -9.6(18) . .
C11 C10 C11 N2 -67.5(8) 34 .
C10 C10 C11 C13 -120.5(7) 34 34
C12 C10 C11 C13 -2.9(10) 34 34
N1 C10 C11 C13 -62.6(14) . 34
C11 C10 C11 C13 -120.5(7) 34 34
C12 C10 C11 C10 117.6(7) 34 34
N1 C10 C11 C10 57.9(12) . 34
C11 C10 C11 C10 0.000(2) 34 34
C10 C12 N1 C12 82.4(8) 12_655 34
C10 C12 N1 C12 -82.4(8) 34 34
C13 C12 N1 C12 0.0 . 34
C10 C12 N1 C10 24.8(9) 12_655 35_655
C10 C12 N1 C10 -139.9(13) 34 35_655
C13 C12 N1 C10 -57.6(9) . 35_655
C10 C12 N1 C10 139.9(13) 12_655 .
C10 C12 N1 C10 -24.8(9) 34 .
C13 C12 N1 C10 57.6(9) . .
C10 C12 N1 C10 164.7(15) 12_655 34
C13 C12 N1 C10 82.4(8) . 34
C10 C12 N1 C10 -164.7(15) 34 12_655
C13 C12 N1 C10 -82.4(8) . 12_655
C10 C12 N1 Zn1 -97.6(8) 12_655 .
C10 C12 N1 Zn1 97.6(8) 34 .
C13 C12 N1 Zn1 180.0 . .
C10 C10 N1 C12 151.2(5) 34 34
C11 C10 N1 C12 77.9(13) . 34
C11 C10 N1 C12 104.8(10) 34 34
C10 C10 N1 C12 24.2(4) 34 .
C12 C10 N1 C12 -127.0(9) 34 .
C11 C10 N1 C12 -49.1(15) . .
C11 C10 N1 C12 -22.2(10) 34 .
C10 C10 N1 C10 138.1(11) 34 35_655
C12 C10 N1 C10 -13.1(13) 34 35_655
C11 C10 N1 C10 64.8(18) . 35_655
C11 C10 N1 C10 91.7(13) 34 35_655
C12 C10 N1 C10 -151.2(5) 34 34
C11 C10 N1 C10 -73.3(15) . 34
C11 C10 N1 C10 -46.4(10) 34 34
C10 C10 N1 C10 78.6(6) 34 12_655
C12 C10 N1 C10 -72.6(6) 34 12_655
C11 C10 N1 C10 5.3(10) . 12_655
C11 C10 N1 C10 32.2(6) 34 12_655
C10 C10 N1 Zn1 -101.4(6) 34 .
C12 C10 N1 Zn1 107.4(6) 34 .
C11 C10 N1 Zn1 -174.7(10) . .
C11 C10 N1 Zn1 -147.8(6) 34 .
O5 Zn1 N1 C12 0(100) . 34
O1 Zn1 N1 C12 -45.24(9) 34 34
O1 Zn1 N1 C12 45.24(9) 12_655 34
O1 Zn1 N1 C12 134.76(9) 35_655 34
O1 Zn1 N1 C12 -134.76(9) . 34
O5 Zn1 N1 C12 0(100) . .
O1 Zn1 N1 C12 134.76(9) 34 .
O1 Zn1 N1 C12 -134.76(9) 12_655 .
O1 Zn1 N1 C12 -45.24(9) 35_655 .
O1 Zn1 N1 C12 45.24(9) . .
O5 Zn1 N1 C10 0(100) . 35_655
O1 Zn1 N1 C10 14.4(9) 34 35_655
O1 Zn1 N1 C10 104.9(9) 12_655 35_655
O1 Zn1 N1 C10 -165.6(9) 35_655 35_655
O1 Zn1 N1 C10 -75.1(9) . 35_655
O5 Zn1 N1 C10 0(100) . .
O1 Zn1 N1 C10 -104.9(9) 34 .
O1 Zn1 N1 C10 -14.4(9) 12_655 .
O1 Zn1 N1 C10 75.1(9) 35_655 .
O1 Zn1 N1 C10 165.6(9) . .
O5 Zn1 N1 C10 0(100) . 34
O1 Zn1 N1 C10 -165.6(9) 34 34
O1 Zn1 N1 C10 -75.1(9) 12_655 34
O1 Zn1 N1 C10 14.4(9) 35_655 34
O1 Zn1 N1 C10 104.9(9) . 34
O5 Zn1 N1 C10 0(100) . 12_655
O1 Zn1 N1 C10 75.1(9) 34 12_655
O1 Zn1 N1 C10 165.6(9) 12_655 12_655
O1 Zn1 N1 C10 -104.9(9) 35_655 12_655
O1 Zn1 N1 C10 -14.4(9) . 12_655
C11 C13 N2 C13 -79.0(7) 12_655 34
C11 C13 N2 C13 79.0(7) 34 34
C12 C13 N2 C13 0.000(1) . 34
C11 C13 N2 C11 -13.4(5) 12_655 35_655
C11 C13 N2 C11 144.6(14) 34 35_655
C12 C13 N2 C11 65.6(8) . 35_655
C11 C13 N2 C11 -144.6(14) 12_655 .
C11 C13 N2 C11 13.4(5) 34 .
C12 C13 N2 C11 -65.6(8) . .
C11 C13 N2 C11 -158.0(14) 12_655 34
C12 C13 N2 C11 -79.0(7) . 34
C11 C13 N2 C11 158.0(14) 34 12_655
C12 C13 N2 C11 79.0(7) . 12_655
C11 C13 N2 O6 101.0(7) 12_655 .
C11 C13 N2 O6 -101.0(7) 34 .
C12 C13 N2 O6 180.0 . .
C11 C11 N2 C13 -162.1(5) 34 34
C10 C11 N2 C13 -74.1(13) . 34
C10 C11 N2 C13 -113.3(9) 34 34
C11 C11 N2 C13 -16.6(5) 34 .
C13 C11 N2 C13 145.5(10) 34 .
C10 C11 N2 C13 71.4(13) . .
C10 C11 N2 C13 32.2(9) 34 .
C11 C11 N2 C11 -139.2(13) 34 35_655
C13 C11 N2 C11 22.9(13) 34 35_655
C10 C11 N2 C11 -51.2(17) . 35_655
C10 C11 N2 C11 -90.4(11) 34 35_655
C13 C11 N2 C11 162.1(5) 34 34
C10 C11 N2 C11 88.0(12) . 34
C10 C11 N2 C11 48.7(8) 34 34
C11 C11 N2 C11 -82.4(4) 34 12_655
C13 C11 N2 C11 79.6(6) 34 12_655
C10 C11 N2 C11 5.6(10) . 12_655
C10 C11 N2 C11 -33.7(5) 34 12_655
C11 C11 N2 O6 97.6(4) 34 .
C13 C11 N2 O6 -100.4(6) 34 .
C10 C11 N2 O6 -174.4(10) . .
C10 C11 N2 O6 146.3(5) 34 .
Zn2 O6 N2 C13 -90.0 42_554 34
Zn2 O6 N2 C13 90.0 39 34
Zn2 O6 N2 C13 90.0 42_554 .
Zn2 O6 N2 C13 -90.0 39 .
Zn2 O6 N2 C11 -155.8(6) 42_554 35_655
Zn2 O6 N2 C11 24.2(6) 39 35_655
Zn2 O6 N2 C11 -24.2(6) 42_554 .
Zn2 O6 N2 C11 155.8(6) 39 .
Zn2 O6 N2 C11 24.2(6) 42_554 34
Zn2 O6 N2 C11 -155.8(6) 39 34
Zn2 O6 N2 C11 155.8(6) 42_554 12_655
Zn2 O6 N2 C11 -24.2(6) 39 12_655
O5 Zn2 O3 O3 16.23(11) . 34
O2 Zn2 O3 O3 -89.8(8) 35_655 34
O2 Zn2 O3 O3 112.92(14) . 34
O6 Zn2 O3 O3 -147.8(2) 38 34
O3 Zn2 O3 O3 -72.53(17) 10_655 34
O5 Zn2 O3 Zn2 131.8(3) . 10_655
O2 Zn2 O3 Zn2 25.8(11) 35_655 10_655
O2 Zn2 O3 Zn2 -131.5(3) . 10_655
O6 Zn2 O3 Zn2 -32.2(2) 38 10_655
O3 Zn2 O3 Zn2 43.1(4) 10_655 10_655
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
1 0.000 0.000 0.000 5564.8 946.1
2 0.500 0.500 0.500 5564.8 946.1
