#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:04:52 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177749 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/39/7223925.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_7223925
loop_
_publ_author_name
'Zhang, Le'
'Feng, Xue Feng'
'Meng, Pan Pan'
'Gong, Le Le'
'Luo, Feng'
_publ_section_title
;
 Thermodynamically stable MOF showing a highly rare
 four-connectedhxg-d-4-Cccmnet with self-penetration, polyrotaxane, and
 polycatenane multi-features
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1693
_journal_paper_doi               10.1039/C5CE02413G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C31 H21 N7 O6 Zn'
_chemical_formula_weight         652.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-12-09 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                100.75(2)
_cell_angle_beta                 103.307(16)
_cell_angle_gamma                103.024(18)
_cell_formula_units_Z            2
_cell_length_a                   10.882(3)
_cell_length_b                   11.386(3)
_cell_length_c                   20.627(5)
_cell_measurement_reflns_used    6183
_cell_measurement_temperature    148(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.39
_cell_volume                     2345.3(11)
_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      148(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1143
_diffrn_reflns_av_sigmaI/netI    0.1242
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29219
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.9060
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    0.925
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         8223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0806
_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)+(0.1229P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2256
_reflns_number_gt                4058
_reflns_number_total             8223
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02413g2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223924--7223925.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7223925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C -0.2492(5) -0.1025(4) 0.8747(3) 0.0521(14) Uani 1 1 d .
H1 H -0.1600 -0.0866 0.8740 0.063 Uiso 1 1 calc R
C2 C -0.3415(5) -0.2005(5) 0.8285(3) 0.0583(15) Uani 1 1 d .
H2 H -0.3140 -0.2512 0.7958 0.070 Uiso 1 1 calc R
C3 C -0.5030(5) -0.1507(4) 0.8710(3) 0.0551(15) Uani 1 1 d .
H3 H -0.5934 -0.1650 0.8689 0.066 Uiso 1 1 calc R
C4 C 0.2040(5) 0.4651(4) 0.9299(3) 0.0467(13) Uani 1 1 d .
C5 C 0.1173(5) 0.3728(4) 1.0834(3) 0.0531(14) Uani 1 1 d .
C6 C 0.1527(5) 0.4083(5) 1.1535(3) 0.0605(16) Uani 1 1 d .
H6 H 0.2338 0.4675 1.1798 0.073 Uiso 1 1 calc R
C7 C 0.5143(7) 0.1411(5) 0.5603(3) 0.078(2) Uani 1 1 d .
C8 C 0.1870(6) 0.7935(5) 0.6394(3) 0.0632(16) Uani 1 1 d .
C9 C -0.2830(5) -0.0268(4) 0.9222(3) 0.0460(13) Uani 1 1 d .
C10 C -0.4165(5) -0.0521(4) 0.9188(3) 0.0582(16) Uani 1 1 d .
H10 H -0.4457 0.0000 0.9500 0.070 Uiso 1 1 calc R
C11 C -0.1987(5) 0.1320(4) 1.0322(3) 0.0572(15) Uani 1 1 d .
C12 C 0.4667(9) 0.3304(6) 0.6447(4) 0.100(3) Uani 1 1 d .
C13 C 0.1534(9) 0.8702(8) 0.5395(4) 0.102(3) Uani 1 1 d .
H13 H 0.1690 0.8801 0.4971 0.123 Uiso 1 1 calc R
C14 C -0.0738(5) 0.2304(4) 1.0774(3) 0.0576(15) Uani 1 1 d .
C15 C -0.0477(6) 0.2633(5) 1.1493(3) 0.0732(19) Uani 1 1 d .
H15 H -0.1063 0.2235 1.1715 0.088 Uiso 1 1 calc R
C16 C 0.0596(6) 0.3503(6) 1.1844(3) 0.0757(18) Uani 1 1 d .
H16 H 0.0765 0.3763 1.2329 0.091 Uiso 1 1 calc R
C17 C 0.2233(7) 0.8089(7) 0.5796(3) 0.086(2) Uani 1 1 d .
H17 H 0.2918 0.7790 0.5675 0.103 Uiso 1 1 calc R
C18 C 0.2043(6) 0.4293(5) 1.0435(4) 0.0637(18) Uani 1 1 d .
C19 C 0.0913(7) 0.8308(7) 0.6573(3) 0.085(2) Uani 1 1 d .
H19 H 0.0674 0.8139 0.6968 0.102 Uiso 1 1 calc R
C20 C 0.1339(6) 0.4522(5) 0.8690(4) 0.0686(17) Uani 1 1 d .
H20 H 0.0415 0.4161 0.8573 0.082 Uiso 1 1 calc R
C21 C 0.1879(6) 0.4890(6) 0.8200(3) 0.093(2) Uani 1 1 d .
H21 H 0.1301 0.4738 0.7753 0.111 Uiso 1 1 calc R
C22 C 0.5935(9) 0.3278(6) 0.6500(3) 0.100(2) Uani 1 1 d .
H22 H 0.6655 0.3903 0.6827 0.120 Uiso 1 1 calc R
C23 C 0.3834(8) 0.1451(6) 0.5533(5) 0.137(4) Uani 1 1 d .
H23 H 0.3114 0.0865 0.5184 0.165 Uiso 1 1 calc R
C24 C 0.3400(5) 0.5160(5) 0.9449(3) 0.0720(18) Uani 1 1 d .
H24 H 0.3987 0.5243 0.9885 0.086 Uiso 1 1 calc R
C25 C 0.0602(7) 0.9167(6) 0.5627(4) 0.0759(18) Uani 1 1 d .
C26 C 0.6132(8) 0.2309(6) 0.6060(3) 0.089(2) Uani 1 1 d .
H26 H 0.7008 0.2284 0.6084 0.106 Uiso 1 1 calc R
C27 C 0.3665(12) 0.2371(7) 0.5991(6) 0.218(7) Uani 1 1 d .
H27 H 0.2791 0.2363 0.5994 0.262 Uiso 1 1 calc R
C28 C 0.2652(7) 0.7288(7) 0.6870(4) 0.091(2) Uani 1 1 d .
C29 C 0.3837(7) 0.5539(6) 0.8912(5) 0.093(2) Uani 1 1 d .
H29 H 0.4755 0.5912 0.9012 0.112 Uiso 1 1 calc R
C30 C 0.0243(6) 0.8969(7) 0.6164(3) 0.0767(19) Uani 1 1 d .
H30 H -0.0451 0.9259 0.6280 0.092 Uiso 1 1 calc R
C31 C 0.4362(11) 0.4332(7) 0.6919(4) 0.111(3) Uani 1 1 d .
N1 N 0.3129(5) 0.5438(4) 0.8293(3) 0.0599(13) Uani 1 1 d .
N2 N 0.1466(4) 0.4192(4) 0.9776(3) 0.0520(11) Uani 1 1 d .
H2A H 0.0623 0.3788 0.9621 0.062 Uiso 1 1 calc R
N3 N -0.4692(4) -0.2312(3) 0.8256(2) 0.0505(11) Uani 1 1 d .
N4 N -0.1875(4) 0.0729(3) 0.9700(2) 0.0517(11) Uani 1 1 d .
H4 H -0.1139 0.1007 0.9598 0.062 Uiso 1 1 calc R
N5 N 0.5500(5) 0.0438(4) 0.5203(3) 0.087(2) Uani 1 1 d .
N6 N -0.0192(6) 0.9920(6) 0.5234(3) 0.104(2) Uani 1 1 d .
N7 N 0.0068(4) 0.2835(4) 1.0446(2) 0.0536(11) Uani 1 1 d .
O1 O 0.2290(5) 0.6917(5) 0.7317(3) 0.1043(17) Uani 1 1 d .
O2 O 0.3672(6) 0.7029(5) 0.6722(2) 0.1178(18) Uani 1 1 d .
O3 O 0.3107(6) 0.4304(5) 0.6815(3) 0.160(3) Uani 1 1 d .
O4 O 0.5235(5) 0.5218(4) 0.7286(2) 0.0871(14) Uani 1 1 d .
O5 O -0.2889(3) 0.0991(3) 1.0547(2) 0.0794(13) Uani 1 1 d .
O6 O 0.3245(4) 0.4826(4) 1.0750(2) 0.0827(13) Uani 1 1 d .
Zn1 Zn 0.39072(6) 0.61407(5) 0.75874(3) 0.0633(3) 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 0.0033 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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 '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
C2 C1 C9 120.3(4) . .
C2 C1 H1 119.9 . .
C9 C1 H1 119.9 . .
N3 C2 C1 124.4(4) . .
N3 C2 H2 117.8 . .
C1 C2 H2 117.8 . .
C10 C3 N3 124.1(4) . .
C10 C3 H3 118.0 . .
N3 C3 H3 118.0 . .
C20 C4 C24 117.6(5) . .
C20 C4 N2 120.2(5) . .
C24 C4 N2 121.9(6) . .
N7 C5 C6 124.0(5) . .
N7 C5 C18 114.9(5) . .
C6 C5 C18 121.1(5) . .
C5 C6 C16 115.2(5) . .
C5 C6 H6 122.4 . .
C16 C6 H6 122.4 . .
C26 C7 C23 120.1(6) . .
C26 C7 N5 116.1(6) . .
C23 C7 N5 123.8(6) . .
C19 C8 C17 124.1(7) . .
C19 C8 C28 118.0(6) . .
C17 C8 C28 117.9(7) . .
C1 C9 N4 120.0(4) . .
C1 C9 C10 117.1(5) . .
N4 C9 C10 122.8(4) . .
C3 C10 C9 119.3(4) . .
C3 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
O5 C11 N4 124.6(5) . .
O5 C11 C14 120.5(4) . .
N4 C11 C14 113.9(4) . .
C27 C12 C22 119.4(6) . .
C27 C12 C31 119.5(8) . .
C22 C12 C31 120.9(7) . .
C25 C13 C17 118.2(7) . .
C25 C13 H13 120.9 . .
C17 C13 H13 120.9 . .
N7 C14 C15 122.9(5) . .
N7 C14 C11 116.0(4) . .
C15 C14 C11 121.1(4) . .
C16 C15 C14 117.5(5) . .
C16 C15 H15 121.3 . .
C14 C15 H15 121.3 . .
C15 C16 C6 123.0(6) . .
C15 C16 H16 118.5 . .
C6 C16 H16 118.5 . .
C13 C17 C8 116.1(7) . .
C13 C17 H17 121.9 . .
C8 C17 H17 121.9 . .
O6 C18 N2 125.7(5) . .
O6 C18 C5 118.0(6) . .
N2 C18 C5 116.3(5) . .
C8 C19 C30 118.5(6) . .
C8 C19 H19 120.7 . .
C30 C19 H19 120.7 . .
C4 C20 C21 121.7(6) . .
C4 C20 H20 119.1 . .
C21 C20 H20 119.1 . .
N1 C21 C20 125.8(6) . .
N1 C21 H21 117.1 . .
C20 C21 H21 117.1 . .
C12 C22 C26 117.6(7) . .
C12 C22 H22 121.2 . .
C26 C22 H22 121.2 . .
C27 C23 C7 116.1(9) . .
C27 C23 H23 122.0 . .
C7 C23 H23 122.0 . .
C4 C24 C29 115.5(6) . .
C4 C24 H24 122.3 . .
C29 C24 H24 122.3 . .
C30 C25 C13 124.5(8) . .
C30 C25 N6 112.9(7) . .
C13 C25 N6 122.5(7) . .
C7 C26 C22 122.5(7) . .
C7 C26 H26 118.7 . .
C22 C26 H26 118.7 . .
C23 C27 C12 123.9(9) . .
C23 C27 H27 118.1 . .
C12 C27 H27 118.1 . .
O1 C28 O2 119.0(9) . .
O1 C28 C8 123.1(7) . .
O2 C28 C8 117.4(7) . .
O1 C28 Zn1 58.4(5) . .
O2 C28 Zn1 60.8(5) . .
C8 C28 Zn1 176.9(5) . .
N1 C29 C24 127.4(6) . .
N1 C29 H29 116.3 . .
C24 C29 H29 116.3 . .
C25 C30 C19 118.2(7) . .
C25 C30 H30 120.9 . .
C19 C30 H30 120.9 . .
O4 C31 O3 122.0(6) . .
O4 C31 C12 120.3(8) . .
O3 C31 C12 116.7(8) . .
O4 C31 Zn1 58.4(3) . .
O3 C31 Zn1 63.8(3) . .
C12 C31 Zn1 173.4(5) . .
C29 N1 C21 111.8(6) . .
C29 N1 Zn1 122.5(4) . .
C21 N1 Zn1 125.7(5) . .
C18 N2 C4 127.7(5) . .
C18 N2 H2A 116.1 . .
C4 N2 H2A 116.1 . .
C2 N3 C3 114.7(4) . .
C2 N3 Zn1 124.8(3) . 1_445
C3 N3 Zn1 120.6(3) . 1_445
C11 N4 C9 125.3(4) . .
C11 N4 H4 117.4 . .
C9 N4 H4 117.4 . .
N5 N5 C7 113.2(6) 2_656 .
N6 N6 C25 109.4(9) 2_576 .
C14 N7 C5 117.3(4) . .
C28 O1 Zn1 93.5(5) . .
C28 O2 Zn1 88.3(5) . .
C31 O3 Zn1 84.0(4) . .
C31 O4 Zn1 92.5(5) . .
N1 Zn1 N3 98.18(18) . 1_665
N1 Zn1 O4 112.39(18) . .
N3 Zn1 O4 96.40(18) 1_665 .
N1 Zn1 O1 90.29(19) . .
N3 Zn1 O1 100.26(17) 1_665 .
O4 Zn1 O1 149.57(19) . .
N1 Zn1 O2 148.7(2) . .
N3 Zn1 O2 93.54(18) 1_665 .
O4 Zn1 O2 94.84(19) . .
O1 Zn1 O2 59.0(2) . .
N1 Zn1 O3 91.9(2) . .
N3 Zn1 O3 157.7(2) 1_665 .
O4 Zn1 O3 61.3(2) . .
O1 Zn1 O3 99.6(2) . .
O2 Zn1 O3 87.9(2) . .
N1 Zn1 C31 103.3(2) . .
N3 Zn1 C31 125.5(3) 1_665 .
O4 Zn1 C31 29.1(2) . .
O1 Zn1 C31 128.7(3) . .
O2 Zn1 C31 93.0(2) . .
O3 Zn1 C31 32.2(3) . .
N1 Zn1 C28 118.4(2) . .
N3 Zn1 C28 96.90(19) 1_665 .
O4 Zn1 C28 124.6(2) . .
O1 Zn1 C28 28.16(18) . .
O2 Zn1 C28 30.9(2) . .
O3 Zn1 C28 95.7(3) . .
C31 Zn1 C28 114.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.350(6) .
C1 C9 1.353(6) .
C1 H1 0.9500 .
C2 N3 1.339(6) .
C2 H2 0.9500 .
C3 C10 1.342(6) .
C3 N3 1.359(5) .
C3 H3 0.9500 .
C4 C20 1.274(7) .
C4 C24 1.399(7) .
C4 N2 1.399(6) .
C5 N7 1.350(6) .
C5 C6 1.363(7) .
C5 C18 1.506(7) .
C6 C16 1.422(7) .
C6 H6 0.9500 .
C7 C26 1.331(9) .
C7 C23 1.410(9) .
C7 N5 1.434(7) .
C8 C19 1.312(8) .
C8 C17 1.406(8) .
C8 C28 1.549(10) .
C9 N4 1.386(6) .
C9 C10 1.399(6) .
C10 H10 0.9500 .
C11 O5 1.196(5) .
C11 N4 1.378(6) .
C11 C14 1.521(7) .
C12 C27 1.354(11) .
C12 C22 1.367(10) .
C12 C31 1.525(8) .
C13 C25 1.381(10) .
C13 C17 1.384(10) .
C13 H13 0.9500 .
C14 N7 1.334(5) .
C14 C15 1.404(7) .
C15 C16 1.300(7) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 O6 1.267(6) .
C18 N2 1.332(7) .
C19 C30 1.418(9) .
C19 H19 0.9500 .
C20 C21 1.364(8) .
C20 H20 0.9500 .
C21 N1 1.315(6) .
C21 H21 0.9500 .
C22 C26 1.382(8) .
C22 H22 0.9500 .
C23 C27 1.350(8) .
C23 H23 0.9500 .
C24 C29 1.403(8) .
C24 H24 0.9500 .
C25 C30 1.298(8) .
C25 N6 1.552(9) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 O1 1.192(8) .
C28 O2 1.296(8) .
C28 Zn1 2.522(10) .
C29 N1 1.300(8) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 O4 1.203(9) .
C31 O3 1.325(10) .
C31 Zn1 2.470(7) .
N1 Zn1 2.042(5) .
N2 H2A 0.8800 .
N3 Zn1 2.060(4) 1_445
N4 H4 0.8800 .
N5 N5 1.289(10) 2_656
N6 N6 1.165(9) 2_576
O1 Zn1 2.150(5) .
O2 Zn1 2.203(6) .
O3 Zn1 2.229(5) .
O4 Zn1 2.106(4) .
Zn1 N3 2.060(4) 1_665
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_4
C9 C1 C2 N3 -0.4(8) .
N7 C5 C6 C16 -4.3(8) .
C18 C5 C6 C16 178.1(5) .
C2 C1 C9 N4 179.3(5) .
C2 C1 C9 C10 -2.6(8) .
N3 C3 C10 C9 1.4(8) .
C1 C9 C10 C3 2.1(8) .
N4 C9 C10 C3 -179.9(5) .
O5 C11 C14 N7 -163.8(5) .
N4 C11 C14 N7 26.7(6) .
O5 C11 C14 C15 15.3(8) .
N4 C11 C14 C15 -154.2(5) .
N7 C14 C15 C16 0.6(8) .
C11 C14 C15 C16 -178.4(5) .
C14 C15 C16 C6 -2.9(9) .
C5 C6 C16 C15 4.6(8) .
C25 C13 C17 C8 3.5(10) .
C19 C8 C17 C13 1.6(9) .
C28 C8 C17 C13 -178.3(5) .
N7 C5 C18 O6 -158.3(5) .
C6 C5 C18 O6 19.5(7) .
N7 C5 C18 N2 22.2(7) .
C6 C5 C18 N2 -160.0(5) .
C17 C8 C19 C30 -3.7(10) .
C28 C8 C19 C30 176.2(5) .
C24 C4 C20 C21 -1.5(9) .
N2 C4 C20 C21 -175.9(5) .
C4 C20 C21 N1 -2.2(11) .
C27 C12 C22 C26 2.5(12) .
C31 C12 C22 C26 179.3(6) .
C26 C7 C23 C27 -5.8(12) .
N5 C7 C23 C27 174.2(8) .
C20 C4 C24 C29 3.3(8) .
N2 C4 C24 C29 177.7(5) .
C17 C13 C25 C30 -6.9(11) .
C17 C13 C25 N6 177.2(6) .
C23 C7 C26 C22 2.8(11) .
N5 C7 C26 C22 -177.2(6) .
C12 C22 C26 C7 -1.0(11) .
C7 C23 C27 C12 7.6(16) .
C22 C12 C27 C23 -6.1(16) .
C31 C12 C27 C23 177.1(9) .
C19 C8 C28 O1 13.7(9) .
C17 C8 C28 O1 -166.5(6) .
C19 C8 C28 O2 -173.7(6) .
C17 C8 C28 O2 6.2(8) .
C19 C8 C28 Zn1 131(9) .
C17 C8 C28 Zn1 -49(9) .
C4 C24 C29 N1 -2.1(10) .
C13 C25 C30 C19 4.8(10) .
N6 C25 C30 C19 -178.9(5) .
C8 C19 C30 C25 0.5(9) .
C27 C12 C31 O4 -173.9(9) .
C22 C12 C31 O4 9.3(12) .
C27 C12 C31 O3 -5.4(12) .
C22 C12 C31 O3 177.8(7) .
C27 C12 C31 Zn1 -98(7) .
C22 C12 C31 Zn1 86(7) .
C24 C29 N1 C21 -1.2(10) .
C24 C29 N1 Zn1 176.0(5) .
C20 C21 N1 C29 3.4(10) .
C20 C21 N1 Zn1 -173.6(5) .
O6 C18 N2 C4 -0.7(9) .
C5 C18 N2 C4 178.7(4) .
C20 C4 N2 C18 -177.0(5) .
C24 C4 N2 C18 8.8(8) .
C1 C2 N3 C3 3.8(8) .
C1 C2 N3 Zn1 -176.4(4) 1_445
C10 C3 N3 C2 -4.3(8) .
C10 C3 N3 Zn1 175.9(4) 1_445
O5 C11 N4 C9 5.3(9) .
C14 C11 N4 C9 174.4(4) .
C1 C9 N4 C11 -158.7(5) .
C10 C9 N4 C11 23.4(8) .
C26 C7 N5 N5 176.5(6) 2_656
C23 C7 N5 N5 -3.5(11) 2_656
C30 C25 N6 N6 178.9(7) 2_576
C13 C25 N6 N6 -4.8(10) 2_576
C15 C14 N7 C5 -0.2(7) .
C11 C14 N7 C5 178.8(4) .
C6 C5 N7 C14 2.3(7) .
C18 C5 N7 C14 180.0(4) .
O2 C28 O1 Zn1 4.2(6) .
C8 C28 O1 Zn1 176.7(5) .
O1 C28 O2 Zn1 -4.1(6) .
C8 C28 O2 Zn1 -177.1(5) .
O4 C31 O3 Zn1 -4.3(8) .
C12 C31 O3 Zn1 -172.6(6) .
O3 C31 O4 Zn1 4.5(9) .
C12 C31 O4 Zn1 172.4(7) .
C29 N1 Zn1 N3 -34.0(5) 1_665
C21 N1 Zn1 N3 142.8(5) 1_665
C29 N1 Zn1 O4 66.4(5) .
C21 N1 Zn1 O4 -116.8(5) .
C29 N1 Zn1 O1 -134.4(5) .
C21 N1 Zn1 O1 42.4(5) .
C29 N1 Zn1 O2 -144.9(5) .
C21 N1 Zn1 O2 31.9(7) .
C29 N1 Zn1 O3 126.0(5) .
C21 N1 Zn1 O3 -57.2(5) .
C29 N1 Zn1 C31 95.6(6) .
C21 N1 Zn1 C31 -87.7(6) .
C29 N1 Zn1 C28 -136.4(5) .
C21 N1 Zn1 C28 40.3(6) .
C31 O4 Zn1 N1 76.8(5) .
C31 O4 Zn1 N3 178.4(5) 1_665
C31 O4 Zn1 O1 -58.6(6) .
C31 O4 Zn1 O2 -87.5(5) .
C31 O4 Zn1 O3 -2.6(5) .
C31 O4 Zn1 C28 -78.6(5) .
C28 O1 Zn1 N1 -176.2(4) .
C28 O1 Zn1 N3 85.4(4) 1_665
C28 O1 Zn1 O4 -36.7(6) .
C28 O1 Zn1 O2 -2.5(4) .
C28 O1 Zn1 O3 -84.2(4) .
C28 O1 Zn1 C31 -68.8(5) .
C28 O2 Zn1 N1 14.6(6) .
C28 O2 Zn1 N3 -97.5(4) 1_665
C28 O2 Zn1 O4 165.7(4) .
C28 O2 Zn1 O1 2.3(4) .
C28 O2 Zn1 O3 104.8(4) .
C28 O2 Zn1 C31 136.6(4) .
C31 O3 Zn1 N1 -112.2(5) .
C31 O3 Zn1 N3 4.9(9) 1_665
C31 O3 Zn1 O4 2.4(4) .
C31 O3 Zn1 O1 157.2(5) .
C31 O3 Zn1 O2 99.1(5) .
C31 O3 Zn1 C28 129.0(5) .
O4 C31 Zn1 N1 -112.3(4) .
O3 C31 Zn1 N1 71.9(5) .
C12 C31 Zn1 N1 168(7) .
O4 C31 Zn1 N3 -2.0(6) 1_665
O3 C31 Zn1 N3 -177.7(4) 1_665
C12 C31 Zn1 N3 -82(7) 1_665
O3 C31 Zn1 O4 -175.7(8) .
C12 C31 Zn1 O4 -80(7) .
O4 C31 Zn1 O1 146.4(4) .
O3 C31 Zn1 O1 -29.4(6) .
C12 C31 Zn1 O1 66(7) .
O4 C31 Zn1 O2 94.5(5) .
O3 C31 Zn1 O2 -81.2(5) .
C12 C31 Zn1 O2 14(7) .
O4 C31 Zn1 O3 175.7(8) .
C12 C31 Zn1 O3 96(7) .
O4 C31 Zn1 C28 117.4(5) .
O3 C31 Zn1 C28 -58.3(5) .
C12 C31 Zn1 C28 37(7) .
O1 C28 Zn1 N1 4.3(5) .
O2 C28 Zn1 N1 -171.5(3) .
C8 C28 Zn1 N1 -115(9) .
O1 C28 Zn1 N3 -98.9(4) 1_665
O2 C28 Zn1 N3 85.4(4) 1_665
C8 C28 Zn1 N3 142(9) 1_665
O1 C28 Zn1 O4 158.4(4) .
O2 C28 Zn1 O4 -17.4(5) .
C8 C28 Zn1 O4 40(9) .
O2 C28 Zn1 O1 -175.8(7) .
C8 C28 Zn1 O1 -119(9) .
O1 C28 Zn1 O2 175.8(7) .
C8 C28 Zn1 O2 57(9) .
O1 C28 Zn1 O3 99.6(4) .
O2 C28 Zn1 O3 -76.2(4) .
C8 C28 Zn1 O3 -19(9) .
O1 C28 Zn1 C31 126.8(5) .
O2 C28 Zn1 C31 -49.0(5) .
C8 C28 Zn1 C31 8(9) .
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 0.144 0.158 0.500 1147 463 ' '
