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#$Date: 2019-11-17 12:47:14 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/79/7047935.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_7047935
loop_
_publ_author_name
'Kang, Da-Wei'
'Han, Xue'
'Ma, Xin-Jun'
'Liu, Ying-Ying'
'Ma, Jian-Fang'
_publ_section_title
;
 Two cyclotriveratrylene metal-organic frameworks as effective catalysts
 for Knoevenagel condensation and CO₂ cycloaddition with
 epoxides.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16197
_journal_page_last               16204
_journal_paper_doi               10.1039/c8dt03215g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C84 H95 N15 O28 Zn3'
_chemical_formula_sum            'C84 H95 N15 O28 Zn3'
_chemical_formula_weight         1958.85
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-22 deposited with the CCDC.
2018-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   19.4560(11)
_cell_length_b                   19.4560(11)
_cell_length_c                   37.381(3)
_cell_measurement_reflns_used    6131
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1980
_cell_measurement_theta_min      3.01666
_cell_volume                     12254.3(14)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43882
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.023
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81339
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_description       block
_exptl_crystal_F_000             4072
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_platon_squeeze_details
;
;
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7335
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1448P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2403
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4208
_reflns_number_total             7335
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt03215g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7047934--7047936.cif.'
_cod_original_cell_volume        12254.3(16)
_cod_database_code               7047935
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+y, -x, -z+1/2'
'-y, x-y, z'
'x, y, -z+1/2'
'-x+y, -x, z'
'-y, x-y, -z+1/2'
'y, x, z+1/2'
'x-y, -y, -z'
'-x, -x+y, z+1/2'
'y, x, -z'
'x-y, -y, z+1/2'
'-x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.14368(11) 0.28952(11) 0.11306(2) 0.1414(7) Uani 1 1 d . . . . .
C1 C 0.9687(9) 0.1905(9) 0.1204(3) 0.121(4) Uani 1 1 d . . . . .
H1 H 0.9697 0.2238 0.1385 0.145 Uiso 1 1 calc R U . . .
C2 C 1.0038(12) 0.1389(13) 0.0814(5) 0.187(8) Uani 1 1 d . . . . .
H2 H 1.0355 0.1267 0.0672 0.224 Uiso 1 1 calc R U . . .
C3 C 0.9293(14) 0.0998(11) 0.0806(4) 0.174(7) Uani 1 1 d . . . . .
H3 H 0.8978 0.0592 0.0648 0.209 Uiso 1 1 calc R U . . .
C4 C 0.8231(9) 0.1106(6) 0.1184(3) 0.133(4) Uani 1 1 d . . . . .
H4A H 0.8236 0.1335 0.1415 0.159 Uiso 1 1 calc R U . . .
H4B H 0.7904 0.0534 0.1204 0.159 Uiso 1 1 calc R U . . .
C5 C 0.7860(6) 0.1412(5) 0.0902(3) 0.112(3) Uani 1 1 d . . . . .
H5A H 0.7879 0.1219 0.0665 0.134 Uiso 1 1 calc R U . . .
H5B H 0.7312 0.1240 0.0961 0.134 Uiso 1 1 calc R U . . .
C6 C 0.8136(4) 0.2666(4) 0.0691(2) 0.0732(18) Uani 1 1 d . . . . .
C7 C 0.8588(4) 0.3506(4) 0.0714(2) 0.0721(18) Uani 1 1 d . . . . .
C8 C 0.8406(4) 0.3952(4) 0.0484(2) 0.076(2) Uani 1 1 d . . . . .
H8 H 0.8721 0.4502 0.0493 0.091 Uiso 1 1 calc R U . . .
C9 C 0.7791(4) 0.3631(4) 0.0246(2) 0.0682(17) Uani 1 1 d . . . . .
C10 C 0.7294(4) 0.2780(4) 0.02370(19) 0.0680(16) Uani 1 1 d . . . . .
C11 C 0.7508(5) 0.2342(4) 0.0452(2) 0.0794(19) Uani 1 1 d . . . . .
H11 H 0.7211 0.1792 0.0435 0.095 Uiso 1 1 calc R U . . .
C12 C 0.7619(4) 0.4170(4) 0.0015(2) 0.0729(18) Uani 1 1 d . . . . .
H12A H 0.8110 0.4595 -0.0083 0.087 Uiso 1 1 calc R U . . .
H12B H 0.7277 0.3870 -0.0183 0.087 Uiso 1 1 calc R U . . .
C13 C 0.9605(5) 0.4636(4) 0.0996(3) 0.091(2) Uani 1 1 d . . . . .
H13A H 0.9256 0.4832 0.1070 0.109 Uiso 1 1 calc R U . . .
H13B H 0.9844 0.4877 0.0769 0.109 Uiso 1 1 calc R U . . .
C14 C 1.0257(7) 0.4840(6) 0.1282(3) 0.120(3) Uani 1 1 d . . . . .
H14A H 1.0535 0.5407 0.1327 0.145 Uiso 1 1 calc R U . . .
H14B H 1.0011 0.4572 0.1504 0.145 Uiso 1 1 calc R U . . .
C15 C 1.1390(9) 0.5009(10) 0.0927(4) 0.157(5) Uani 1 1 d . U . . .
H15 H 1.1538 0.5490 0.0814 0.188 Uiso 1 1 calc R U . . .
C16 C 1.1713(10) 0.4528(14) 0.0886(5) 0.201(8) Uani 1 1 d . U . . .
H16 H 1.2106 0.4617 0.0720 0.242 Uiso 1 1 calc R U . . .
C17 C 1.0825(8) 0.4007(9) 0.1266(3) 0.128(4) Uani 1 1 d . . . . .
H17 H 1.0470 0.3645 0.1430 0.153 Uiso 1 1 calc R U . . .
C18 C 1.1547(7) 0.2709(8) 0.1839(2) 0.121(4) Uani 1 1 d . . . . .
C19 C 1.1875(7) 0.2640(8) 0.2189(2) 0.128(4) Uani 1 1 d . . . . .
C20 C 1.2495(11) 0.2482(13) 0.2176(3) 0.213(9) Uani 1 1 d . U . . .
H20 H 1.2663 0.2380 0.1959 0.255 Uiso 1 1 calc R U . . .
C21 C 1.2864(13) 0.248(2) 0.2500 0.206(12) Uani 1 2 d S TU P . .
C22 C 1.1572(8) 0.2744(10) 0.2500 0.118(5) Uani 1 2 d S T P . .
H22 H 1.1177 0.2881 0.2500 0.142 Uiso 1 2 calc R U P . .
C23 C 1.2821(13) 0.3608(15) 0.0626(5) 0.112(8) Uani 0.55(2) 1 d . . P A 1
O7 O 1.3190(9) 0.4210(10) 0.0811(4) 0.120(7) Uani 0.45(2) 1 d . . P A 1
C23' C 1.2162(11) 0.2717(12) 0.0505(6) 0.078(6) Uiso 0.45(2) 1 d . . P A 2
O7' O 1.1562(12) 0.2093(12) 0.0403(5) 0.191(10) Uani 0.55(2) 1 d . . P A 2
C24 C 1.3216(9) 0.3617(10) 0.0312(3) 0.135(5) Uani 1 1 d . . . . .
C25 C 1.3980(5) 0.4194(5) 0.0159(2) 0.085(2) Uani 1 1 d . . . . .
C26 C 1.2780(9) 0.2949(8) 0.0116(10) 0.207(17) Uani 1 1 d . . . . .
N1 N 1.0797(5) 0.4615(5) 0.1172(2) 0.102(2) Uani 1 1 d . . . . .
N2 N 1.1390(7) 0.3909(9) 0.1116(2) 0.143(4) Uani 1 1 d . . . . .
N3 N 0.9022(10) 0.1305(7) 0.1091(3) 0.135(4) Uani 1 1 d . . . . .
N4 N 1.0342(6) 0.2015(7) 0.1050(2) 0.129(3) Uani 1 1 d . . . . .
O1 O 0.9179(3) 0.3808(3) 0.09651(15) 0.0827(14) Uani 1 1 d . . . . .
O2 O 0.8328(3) 0.2249(3) 0.09164(15) 0.0892(15) Uani 1 1 d . . . . .
O3 O 1.1936(5) 0.2746(6) 0.15451(15) 0.155(3) Uani 1 1 d . . . . .
O4 O 1.1013(5) 0.2859(7) 0.18250(16) 0.159(4) Uani 1 1 d . . . . .
O5 O 1.3517(14) 0.241(2) 0.2500 0.365(19) Uani 1 2 d S T P . .
H5 H 1.3687 0.2462 0.2705 0.547 Uiso 0.5 1 calc R U P . .
O6 O 1.2135(4) 0.3001(4) 0.07393(18) 0.1064(18) Uani 1 1 d . . . . .
O8 O 1.4634(7) 0.4983(6) 0.0243(4) 0.105(4) Uani 0.5 1 d D . P . .
H8O H 1.511(3) 0.536(5) 0.025(3) 0.158 Uiso 1 1 d D U . . .
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'
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
O3 Zn1 O6 104.1(3) . .
O3 Zn1 N4 113.4(4) . .
O6 Zn1 N4 111.8(3) . .
O3 Zn1 N2 116.2(4) . .
O6 Zn1 N2 104.4(4) . .
N4 Zn1 N2 106.7(4) . .
N3 C1 N4 116.8(11) . .
N3 C1 H1 121.6 . .
N4 C1 H1 121.6 . .
C3 C2 N4 114.0(13) . .
C3 C2 H2 123.0 . .
N4 C2 H2 123.0 . .
C2 C3 N3 106.4(15) . .
C2 C3 H3 126.8 . .
N3 C3 H3 126.8 . .
N3 C4 C5 112.1(10) . .
N3 C4 H4A 109.2 . .
C5 C4 H4A 109.2 . .
N3 C4 H4B 109.2 . .
C5 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
O2 C5 C4 105.1(8) . .
O2 C5 H5A 110.7 . .
C4 C5 H5A 110.7 . .
O2 C5 H5B 110.7 . .
C4 C5 H5B 110.7 . .
H5A C5 H5B 108.8 . .
O2 C6 C11 125.2(6) . .
O2 C6 C7 117.2(7) . .
C11 C6 C7 117.5(6) . .
O1 C7 C8 125.3(6) . .
O1 C7 C6 116.2(6) . .
C8 C7 C6 118.5(7) . .
C9 C8 C7 123.8(6) . .
C9 C8 H8 118.1 . .
C7 C8 H8 118.1 . .
C8 C9 C10 118.1(6) . .
C8 C9 C12 120.0(6) . .
C10 C9 C12 121.8(6) . .
C11 C10 C9 117.4(6) . .
C11 C10 C12 120.9(6) . 5_665
C9 C10 C12 121.7(6) . 5_665
C10 C11 C6 124.4(7) . .
C10 C11 H11 117.8 . .
C6 C11 H11 117.8 . .
C10 C12 C9 109.6(6) 3_655 .
C10 C12 H12A 109.7 3_655 .
C9 C12 H12A 109.7 . .
C10 C12 H12B 109.7 3_655 .
C9 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
O1 C13 C14 106.8(7) . .
O1 C13 H13A 110.4 . .
C14 C13 H13A 110.4 . .
O1 C13 H13B 110.4 . .
C14 C13 H13B 110.4 . .
H13A C13 H13B 108.6 . .
N1 C14 C13 111.6(8) . .
N1 C14 H14A 109.3 . .
C13 C14 H14A 109.3 . .
N1 C14 H14B 109.3 . .
C13 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
N1 C15 C16 103.7(13) . .
N1 C15 H15 128.1 . .
C16 C15 H15 128.1 . .
N2 C16 C15 111.6(12) . .
N2 C16 H16 124.2 . .
C15 C16 H16 124.2 . .
N1 C17 N2 116.4(12) . .
N1 C17 H17 121.8 . .
N2 C17 H17 121.8 . .
O4 C18 O3 119.2(8) . .
O4 C18 C19 121.2(7) . .
O3 C18 C19 118.6(9) . .
C22 C19 C20 123.5(8) . .
C22 C19 C18 119.9(7) . .
C20 C19 C18 116.6(8) . .
C19 C20 C21 118.0(10) . .
C19 C20 H20 121.0 . .
C21 C20 H20 121.0 . .
O5 C21 C20 120.6(6) . .
O5 C21 C20 120.6(6) . 4
C20 C21 C20 118.6(13) . 4
C19 C22 C19 117.0(10) . 4
C19 C22 H22 121.5 . .
C19 C22 H22 121.5 4 .
O7 C23 O6 120.9(16) . .
O7 C23 C24 114(2) . .
O6 C23 C24 125.2(19) . .
O6 C23' O7' 120(2) . .
O6 C23' C26 138.3(18) . .
O7' C23' C26 100.3(18) . .
C26 C24 C23 111.3(19) . .
C26 C24 C25 115.8(12) . .
C23 C24 C25 132.9(18) . .
C25 C25 O8 105.3(7) 10_645 .
C25 C25 C24 116.5(7) 10_645 .
O8 C25 C24 138.2(11) . .
C26 C26 C24 127.5(9) 10_645 .
C26 C26 C23' 151.2(9) 10_645 .
C24 C26 C23' 79.8(18) . .
C17 N1 C15 107.0(10) . .
C17 N1 C14 127.6(11) . .
C15 N1 C14 125.3(11) . .
C17 N2 C16 101.0(11) . .
C17 N2 Zn1 124.9(11) . .
C16 N2 Zn1 131.2(9) . .
C1 N3 C4 128.0(10) . .
C1 N3 C3 101.8(14) . .
C4 N3 C3 129.3(15) . .
C1 N4 C2 100.6(12) . .
C1 N4 Zn1 127.6(9) . .
C2 N4 Zn1 131.6(11) . .
C7 O1 C13 116.0(6) . .
C6 O2 C5 117.2(7) . .
C18 O3 Zn1 111.2(6) . .
C21 O5 H5 109.5 . .
C23' O6 Zn1 142.3(13) . .
C23 O6 Zn1 132.2(10) . .
C25 O8 H8O 157(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.926(6) .
Zn1 O6 1.936(7) .
Zn1 N4 1.978(11) .
Zn1 N2 2.021(13) .
C1 N3 1.306(18) .
C1 N4 1.314(15) .
C1 H1 0.9300 .
C2 C3 1.25(2) .
C2 N4 1.376(18) .
C2 H2 0.9300 .
C3 N3 1.443(17) .
C3 H3 0.9300 .
C4 N3 1.430(18) .
C4 C5 1.554(15) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O2 1.414(10) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O2 1.345(9) .
C6 C11 1.385(11) .
C6 C7 1.418(10) .
C7 O1 1.368(9) .
C7 C8 1.387(10) .
C8 C9 1.368(10) .
C8 H8 0.9300 .
C9 C10 1.441(10) .
C9 C12 1.519(9) .
C10 C11 1.378(9) .
C10 C12 1.502(10) 5_665
C11 H11 0.9300 .
C12 C10 1.502(10) 3_655
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 O1 1.401(9) .
C13 C14 1.551(12) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N1 1.388(12) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N1 1.370(16) .
C15 C16 1.37(2) .
C15 H15 0.9300 .
C16 N2 1.35(2) .
C16 H16 0.9300 .
C17 N1 1.261(13) .
C17 N2 1.329(13) .
C17 H17 0.9300 .
C18 O4 1.213(10) .
C18 O3 1.316(10) .
C18 C19 1.489(12) .
C19 C22 1.364(10) .
C19 C20 1.387(13) .
C20 C21 1.410(15) .
C20 H20 0.9300 .
C21 O5 1.342(19) .
C21 C20 1.410(15) 4
C22 C19 1.364(10) 4
C22 H22 0.9300 .
C23 O7 1.23(2) .
C23 O6 1.33(2) .
C23 C24 1.40(2) .
C23' O6 1.05(2) .
C23' O7' 1.25(2) .
C23' C26 1.79(3) .
C24 C26 1.36(3) .
C24 C25 1.457(15) .
C25 C25 1.392(17) 10_645
C25 O8 1.456(14) .
C26 C26 1.04(6) 10_645
O5 H5 0.8200 .
O8 H8O 0.85(3) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4B O3 0.97 2.60 3.500(11) 154.5 3_645
C13 H13B O8 0.97 2.19 3.160(16) 177.3 5_775
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
N4 C2 C3 N3 -7(2) . .
N3 C4 C5 O2 -64.4(12) . .
O2 C6 C7 O1 0.1(9) . .
C11 C6 C7 O1 176.8(6) . .
O2 C6 C7 C8 179.8(6) . .
C11 C6 C7 C8 -3.4(10) . .
O1 C7 C8 C9 -177.3(7) . .
C6 C7 C8 C9 3.0(11) . .
C7 C8 C9 C10 1.2(10) . .
C7 C8 C9 C12 177.6(6) . .
C8 C9 C10 C11 -4.7(9) . .
C12 C9 C10 C11 178.9(6) . .
C8 C9 C10 C12 172.8(6) . 5_665
C12 C9 C10 C12 -3.6(9) . 5_665
C9 C10 C11 C6 4.3(10) . .
C12 C10 C11 C6 -173.2(7) 5_665 .
O2 C6 C11 C10 176.3(7) . .
C7 C6 C11 C10 -0.2(11) . .
C8 C9 C12 C10 -75.6(8) . 3_655
C10 C9 C12 C10 100.7(7) . 3_655
O1 C13 C14 N1 64.1(12) . .
N1 C15 C16 N2 -5(2) . .
O4 C18 C19 C22 0(2) . .
O3 C18 C19 C22 168.2(14) . .
O4 C18 C19 C20 -178.8(16) . .
O3 C18 C19 C20 -11(2) . .
C22 C19 C20 C21 -4(3) . .
C18 C19 C20 C21 175(2) . .
C19 C20 C21 O5 -173(3) . .
C19 C20 C21 C20 12(4) . 4
C20 C19 C22 C19 -4(3) . 4
C18 C19 C22 C19 177.3(10) . 4
O7 C23 C24 C26 -179.1(16) . .
O6 C23 C24 C26 5(2) . .
O7 C23 C24 C25 0(2) . .
O6 C23 C24 C25 -175.2(10) . .
C26 C24 C25 C25 -3.0(16) . 10_645
C23 C24 C25 C25 177.6(12) . 10_645
C26 C24 C25 O8 176.6(13) . .
C23 C24 C25 O8 -2.9(18) . .
C23 C24 C26 C26 -174(4) . 10_645
C25 C24 C26 C26 6(5) . 10_645
C25 C24 C26 C23' 175.9(9) . .
O6 C23' C26 C26 171(6) . 10_645
O7' C23' C26 C26 -25(7) . 10_645
O6 C23' C26 C24 8(3) . .
O7' C23' C26 C24 171.9(18) . .
N2 C17 N1 C15 0.7(14) . .
N2 C17 N1 C14 178.4(9) . .
C16 C15 N1 C17 2.8(16) . .
C16 C15 N1 C14 -175.0(12) . .
C13 C14 N1 C17 -101.0(13) . .
C13 C14 N1 C15 76.3(14) . .
N1 C17 N2 C16 -3.8(16) . .
N1 C17 N2 Zn1 -166.3(8) . .
C15 C16 N2 C17 5.5(19) . .
C15 C16 N2 Zn1 166.3(11) . .
N4 C1 N3 C4 -172.6(10) . .
N4 C1 N3 C3 -2.8(14) . .
C5 C4 N3 C1 96.9(14) . .
C5 C4 N3 C3 -70.1(14) . .
C2 C3 N3 C1 5.7(17) . .
C2 C3 N3 C4 175.3(14) . .
N3 C1 N4 C2 -1.0(15) . .
N3 C1 N4 Zn1 175.6(8) . .
C3 C2 N4 C1 5(2) . .
C3 C2 N4 Zn1 -171.2(12) . .
C8 C7 O1 C13 2.6(10) . .
C6 C7 O1 C13 -177.7(7) . .
C14 C13 O1 C7 -177.7(7) . .
C11 C6 O2 C5 1.4(11) . .
C7 C6 O2 C5 177.9(7) . .
C4 C5 O2 C6 179.1(8) . .
O4 C18 O3 Zn1 -8.3(16) . .
C19 C18 O3 Zn1 -176.6(9) . .
O7' C23' O6 Zn1 3(3) . .
C26 C23' O6 Zn1 165.7(14) . .
O7 C23 O6 Zn1 12(2) . .
C24 C23 O6 Zn1 -172.6(8) . .
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 0.000 0.000 0.000 475 94 ' '
2 -0.020 0.003 0.250 2391 411 ' '
3 0.000 0.000 0.500 475 94 ' '
4 -0.029 -0.021 0.750 2391 411 ' '
