#------------------------------------------------------------------------------
#$Date: 2020-10-06 04:48:56 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/13/7241349.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_7241349
loop_
_publ_author_name
'Zhang, Yingying'
'Hu, Mingjun'
'Lu, Guizhen'
'Qin, Na'
'Han, Suzhen'
'Zhu, Kaifang'
'Huang, Chao'
'Mi, Liwei'
_publ_section_title
;
 Nanosheets-assembled microflowers-like coordination polymers by
 surfactant-assisted assembly with enhanced catalytic activity
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01248C
_journal_year                    2020
_chemical_formula_moiety         'C13 H5 N13 O Zn2, 0.5(O)'
_chemical_formula_sum            'C13 H12 N13 O3.5 Zn2'
_chemical_formula_weight         537.10
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-08-11
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-08-12 deposited with the CCDC.	2020-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.8461(3)
_cell_length_b                   13.8461(3)
_cell_length_c                   23.3810(10)
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.71
_cell_volume                     4482.5(2)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50639
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.714
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_max  0.7427
_exptl_absorpt_correction_T_min  0.6864
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.221
_refine_diff_density_min         -2.115
_refine_diff_density_rms         0.285
_refine_ls_abs_structure_details
;
 Flack x determined using 1961 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.101(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0829
_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)+(0.1870P)²+32.8806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2240
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                4114
_reflns_number_total             4166
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce01248c2.cif
_cod_data_source_block           2
_cod_original_cell_volume        4482.5(3)
_cod_original_formula_sum        'C13 H12 N13 O3.50 Zn2'
_cod_database_code               7241349
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.880
_shelx_estimated_absorpt_t_min   0.779
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.724(4)
 0.276(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Rigid bond restraints
 O2
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
O2: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C12(H12)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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_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 0.27654(14) 0.85722(14) 0.83170(8) 0.0261(4) Uani 1 1 d . . . . .
Zn2 Zn 0.22892(16) 0.83647(15) 0.56630(9) 0.0328(5) Uani 1 1 d . . . . .
O1 O 0.3948(13) 0.7769(16) 0.8214(7) 0.067(6) Uani 1 1 d . . . . .
O2 O 0.500000 0.000000 0.165(17) 0.62(15) Uani 1 2 d S TU P . .
N1 N 0.1244(11) 0.8552(12) 0.8360(7) 0.032(3) Uani 1 1 d . . . . .
N2 N 0.1301(14) 0.7922(14) 0.9859(8) 0.045(4) Uani 1 1 d . . . . .
N3 N 0.2214(13) 0.7682(16) 1.0073(7) 0.043(4) Uani 1 1 d . . . . .
N4 N 0.2454(10) 0.8251(14) 0.9213(7) 0.035(3) Uani 1 1 d . . . . .
N6 N 0.5360(10) 0.7342(14) 0.9721(7) 0.037(4) Uani 1 1 d . . . . .
N7 N 0.4580(11) 0.7768(13) 0.9438(7) 0.035(3) Uani 1 1 d . . . . .
N8 N 0.0999(12) 0.8607(15) 0.6847(7) 0.040(4) Uani 1 1 d . . . . .
N9 N 0.1852(10) 0.8492(16) 0.6527(7) 0.041(4) Uani 1 1 d . . . . .
N10 N 0.2258(11) 0.8582(9) 0.7436(5) 0.022(3) Uani 1 1 d . . . . .
N11 N 0.4348(11) 0.8249(12) 0.6959(7) 0.031(3) Uani 1 1 d . . . . .
N12 N 0.5037(13) 0.8114(12) 0.6536(6) 0.036(4) Uani 1 1 d . . . . .
N13 N 0.3660(12) 0.8349(13) 0.6099(6) 0.034(3) Uani 1 1 d . . . . .
N14 N 0.4047(14) 0.7123(16) 1.0271(8) 0.048(5) Uani 1 1 d . . . . .
C1 C 0.0688(14) 0.869(2) 0.7902(10) 0.046(6) Uani 1 1 d . . . . .
C2 C -0.0295(16) 0.8778(19) 0.7945(11) 0.050(6) Uani 1 1 d . . . . .
H2 H -0.067162 0.883250 0.761688 0.060 Uiso 1 1 calc R . . . .
C3 C -0.0717(15) 0.879(2) 0.8473(14) 0.069(9) Uani 1 1 d . . . . .
H3 H -0.137148 0.892781 0.850497 0.083 Uiso 1 1 calc R . . . .
C4 C -0.0178(16) 0.859(2) 0.8972(12) 0.059(6) Uani 1 1 d . . . . .
H4 H -0.047387 0.849765 0.932412 0.070 Uiso 1 1 calc R . . . .
C5 C 0.0843(15) 0.8549(17) 0.8907(9) 0.040(5) Uani 1 1 d . . . . .
C6 C 0.1482(13) 0.8247(13) 0.9331(9) 0.034(4) Uani 1 1 d . . . . .
C7 C 0.2859(12) 0.7883(13) 0.9681(7) 0.027(3) Uani 1 1 d . . . . .
C8 C 0.4982(15) 0.695(2) 1.0227(8) 0.048(6) Uani 1 1 d . . . . .
H8 H 0.534191 0.660723 1.049563 0.058 Uiso 1 1 calc R . . . .
C9 C 0.1311(15) 0.8647(15) 0.7370(8) 0.036(4) Uani 1 1 d . . . . .
C10 C 0.2583(13) 0.8483(14) 0.6913(7) 0.029(3) Uani 1 1 d . . . . .
C11 C 0.3544(13) 0.8386(11) 0.6679(8) 0.026(3) Uani 1 1 d . . . . .
C12 C 0.4565(14) 0.8161(15) 0.6048(9) 0.036(4) Uani 1 1 d . . . . .
H12 H 0.486199 0.806627 0.569569 0.043 Uiso 1 1 calc R . . . .
C33 C 0.3853(15) 0.7631(16) 0.9796(9) 0.040(4) 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'
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
_geom_angle_publ_flag
O1 Zn1 N1 144.9(9) . . ?
O1 Zn1 N4 99.4(6) . . ?
O1 Zn1 N10 98.9(6) . . ?
O1 Zn1 N12 110.9(9) . 7_466 ?
N1 Zn1 N4 75.8(6) . . ?
N1 Zn1 N10 73.9(6) . . ?
N10 Zn1 N4 147.7(6) . . ?
N12 Zn1 N1 104.1(7) 7_466 . ?
N12 Zn1 N4 94.5(7) 7_466 . ?
N12 Zn1 N10 103.5(5) 7_466 . ?
N3 Zn2 N9 140.6(8) 6_564 . ?
N3 Zn2 N13 90.8(6) 6_564 . ?
N3 Zn2 N14 77.8(7) 6_564 6_564 ?
N6 Zn2 N3 107.6(8) 7_466 6_564 ?
N6 Zn2 N9 111.6(8) 7_466 . ?
N6 Zn2 N13 101.0(7) 7_466 . ?
N6 Zn2 N14 96.7(8) 7_466 6_564 ?
N9 Zn2 N13 78.5(6) . . ?
N9 Zn2 N14 100.7(7) . 6_564 ?
N13 Zn2 N14 161.2(8) . 6_564 ?
C1 N1 Zn1 122.5(14) . . ?
C1 N1 C5 120.6(17) . . ?
C5 N1 Zn1 116.2(13) . . ?
C6 N2 N3 104.0(16) . . ?
N2 N3 Zn2 133.6(14) . 6_565 ?
C7 N3 Zn2 112.3(13) . 6_565 ?
C7 N3 N2 108.3(16) . . ?
C6 N4 Zn1 112.8(13) . . ?
C7 N4 Zn1 141.6(11) . . ?
C7 N4 C6 104.1(15) . . ?
N7 N6 Zn2 119.3(11) . 8_656 ?
N7 N6 C8 106.0(14) . . ?
C8 N6 Zn2 134.4(14) . 8_656 ?
C33 N7 N6 103.2(14) . . ?
C9 N8 N9 103.1(15) . . ?
N8 N9 Zn2 139.2(11) . . ?
C10 N9 Zn2 114.9(12) . . ?
C10 N9 N8 105.9(14) . . ?
C9 N10 Zn1 115.5(12) . . ?
C10 N10 Zn1 140.5(12) . . ?
C10 N10 C9 103.8(14) . . ?
C11 N11 N12 104.4(15) . . ?
N11 N12 Zn1 124.6(12) . 8_656 ?
C12 N12 Zn1 129.4(13) . 8_656 ?
C12 N12 N11 105.7(17) . . ?
C11 N13 Zn2 111.4(13) . . ?
C12 N13 Zn2 144.9(14) . . ?
C12 N13 C11 102.3(16) . . ?
C8 N14 Zn2 144.1(16) . 6_565 ?
C8 N14 C33 103.2(17) . . ?
C33 N14 Zn2 110.0(14) . 6_565 ?
N1 C1 C2 122(2) . . ?
N1 C1 C9 109.1(16) . . ?
C2 C1 C9 129(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119(2) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(19) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 121.7 . . ?
C3 C4 C5 117(2) . . ?
C5 C4 H4 121.7 . . ?
N1 C5 C4 119(2) . . ?
C6 C5 N1 113.7(18) . . ?
C6 C5 C4 125(2) . . ?
N2 C6 N4 111.8(18) . . ?
N2 C6 C5 129.8(18) . . ?
N4 C6 C5 118.5(18) . . ?
N3 C7 N4 111.8(16) . . ?
N3 C7 C33 117.9(17) . . ?
N4 C7 C33 130.2(16) . . ?
N6 C8 H8 124.5 . . ?
N14 C8 N6 111.1(17) . . ?
N14 C8 H8 124.5 . . ?
N8 C9 N10 115.9(17) . . ?
N8 C9 C1 125.8(18) . . ?
N10 C9 C1 118.1(17) . . ?
N9 C10 C11 115.8(15) . . ?
N10 C10 N9 111.3(16) . . ?
N10 C10 C11 132.8(16) . . ?
N11 C11 N13 113.1(16) . . ?
N11 C11 C10 127.5(16) . . ?
N13 C11 C10 119.2(16) . . ?
N12 C12 H12 122.8 . . ?
N13 C12 N12 114.5(19) . . ?
N13 C12 H12 122.8 . . ?
N7 C33 N14 116.5(18) . . ?
N7 C33 C7 125.0(17) . . ?
N14 C33 C7 118.1(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.994(14) . ?
Zn1 N1 2.110(15) . ?
Zn1 N4 2.183(16) . ?
Zn1 N10 2.176(12) . ?
Zn1 N12 2.015(18) 7_466 ?
Zn2 N3 2.115(18) 6_564 ?
Zn2 N6 1.982(15) 7_466 ?
Zn2 N9 2.115(16) . ?
Zn2 N13 2.154(16) . ?
Zn2 N14 2.172(18) 6_564 ?
N1 C1 1.33(2) . ?
N1 C5 1.39(2) . ?
N2 N3 1.40(3) . ?
N2 C6 1.34(3) . ?
N3 C7 1.31(2) . ?
N4 C6 1.38(2) . ?
N4 C7 1.33(2) . ?
N6 N7 1.40(2) . ?
N6 C8 1.40(2) . ?
N7 C33 1.32(3) . ?
N8 N9 1.41(2) . ?
N8 C9 1.30(3) . ?
N9 C10 1.36(2) . ?
N10 C9 1.32(3) . ?
N10 C10 1.31(2) . ?
N11 N12 1.39(2) . ?
N11 C11 1.31(3) . ?
N12 C12 1.32(3) . ?
N13 C11 1.37(2) . ?
N13 C12 1.29(3) . ?
N14 C8 1.32(3) . ?
N14 C33 1.34(3) . ?
C1 C2 1.37(3) . ?
C1 C9 1.52(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.37(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.41(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.42(3) . ?
C5 C6 1.39(3) . ?
C7 C33 1.44(3) . ?
C8 H8 0.9300 . ?
C10 C11 1.44(3) . ?
C12 H12 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 -173(2) . . . . ?
Zn1 N1 C1 C9 11(3) . . . . ?
Zn1 N1 C5 C4 176(2) . . . . ?
Zn1 N1 C5 C6 -20(2) . . . . ?
Zn1 N4 C6 N2 171.5(14) . . . . ?
Zn1 N4 C6 C5 -7(3) . . . . ?
Zn1 N4 C7 N3 -165.6(19) . . . . ?
Zn1 N4 C7 C33 10(4) . . . . ?
Zn1 N10 C9 N8 -176.9(15) . . . . ?
Zn1 N10 C9 C1 -1(2) . . . . ?
Zn1 N10 C10 N9 175.0(15) . . . . ?
Zn1 N10 C10 C11 -6(4) . . . . ?
Zn1 N12 C12 N13 175.9(14) 8_656 . . . ?
Zn2 N3 C7 N4 157.6(14) 6_565 . . . ?
Zn2 N3 C7 C33 -19(3) 6_565 . . . ?
Zn2 N6 N7 C33 176.6(15) 8_656 . . . ?
Zn2 N6 C8 N14 -174.1(18) 8_656 . . . ?
Zn2 N9 C10 N10 178.9(13) . . . . ?
Zn2 N9 C10 C11 0(2) . . . . ?
Zn2 N13 C11 N11 171.5(12) . . . . ?
Zn2 N13 C11 C10 -3(2) . . . . ?
Zn2 N13 C12 N12 -166.2(18) . . . . ?
Zn2 N14 C8 N6 157(2) 6_565 . . . ?
Zn2 N14 C33 N7 -163.7(16) 6_565 . . . ?
Zn2 N14 C33 C7 9(3) 6_565 . . . ?
N1 C1 C2 C3 4(4) . . . . ?
N1 C1 C9 N8 169(2) . . . . ?
N1 C1 C9 N10 -6(3) . . . . ?
N1 C5 C6 N2 -161(2) . . . . ?
N1 C5 C6 N4 18(3) . . . . ?
N2 N3 C7 N4 0(3) . . . . ?
N2 N3 C7 C33 -175.9(18) . . . . ?
N3 N2 C6 N4 -2(2) . . . . ?
N3 N2 C6 C5 177(2) . . . . ?
N3 C7 C33 N7 178(2) . . . . ?
N3 C7 C33 N14 6(3) . . . . ?
N4 C7 C33 N7 3(4) . . . . ?
N4 C7 C33 N14 -169(2) . . . . ?
N6 N7 C33 N14 -3(3) . . . . ?
N6 N7 C33 C7 -175(2) . . . . ?
N7 N6 C8 N14 -1(3) . . . . ?
N8 N9 C10 N10 0(2) . . . . ?
N8 N9 C10 C11 -179.1(17) . . . . ?
N9 N8 C9 N10 1(3) . . . . ?
N9 N8 C9 C1 -175(2) . . . . ?
N9 C10 C11 N11 -171.6(19) . . . . ?
N9 C10 C11 N13 3(3) . . . . ?
N10 C10 C11 N11 10(3) . . . . ?
N10 C10 C11 N13 -176.2(19) . . . . ?
N11 N12 C12 N13 3(2) . . . . ?
N12 N11 C11 N13 0(2) . . . . ?
N12 N11 C11 C10 174.4(17) . . . . ?
C1 N1 C5 C4 6(4) . . . . ?
C1 N1 C5 C6 170(2) . . . . ?
C1 C2 C3 C4 -8(4) . . . . ?
C2 C1 C9 N8 -7(4) . . . . ?
C2 C1 C9 N10 178(3) . . . . ?
C2 C3 C4 C5 10(4) . . . . ?
C3 C4 C5 N1 -10(4) . . . . ?
C3 C4 C5 C6 -172(2) . . . . ?
C4 C5 C6 N2 2(4) . . . . ?
C4 C5 C6 N4 -179(2) . . . . ?
C5 N1 C1 C2 -3(4) . . . . ?
C5 N1 C1 C9 -179.6(19) . . . . ?
C6 N2 N3 Zn2 -149.4(17) . . . 6_565 ?
C6 N2 N3 C7 1(2) . . . . ?
C6 N4 C7 N3 -2(2) . . . . ?
C6 N4 C7 C33 174(2) . . . . ?
C7 N4 C6 N2 2(2) . . . . ?
C7 N4 C6 C5 -176.7(18) . . . . ?
C8 N6 N7 C33 2(2) . . . . ?
C8 N14 C33 N7 2(3) . . . . ?
C8 N14 C33 C7 175(2) . . . . ?
C9 N8 N9 Zn2 -179(2) . . . . ?
C9 N8 N9 C10 0(2) . . . . ?
C9 N10 C10 N9 0(2) . . . . ?
C9 N10 C10 C11 179(2) . . . . ?
C9 C1 C2 C3 179(3) . . . . ?
C10 N10 C9 N8 -1(2) . . . . ?
C10 N10 C9 C1 175(2) . . . . ?
C11 N11 N12 Zn1 -175.2(13) . . . 8_656 ?
C11 N11 N12 C12 -1.5(19) . . . . ?
C11 N13 C12 N12 -3(2) . . . . ?
C12 N13 C11 N11 1(2) . . . . ?
C12 N13 C11 C10 -173.5(17) . . . . ?
C33 N14 C8 N6 0(3) . . . . ?
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 10 14 ' '
2 0.000 0.500 0.750 515 223 ' '
3 0.000 0.500 0.250 8 8 ' '
4 0.500 1.000 0.250 515 223 ' '
5 0.500 0.500 0.500 10 14 ' '
6 0.500 0.000 0.750 8 8 ' '
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.724(4)
2 0.276(4)
