#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:23:53 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240501 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/98/4129849.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_4129849
loop_
_publ_author_name
'Zhang, Zhenjie'
'Nguyen, Ha Thi Hoang'
'Miller, Stephen A.'
'Ploskonka, Ann M.'
'DeCoste, Jared B.'
'Cohen, Seth M.'
_publ_section_title
;
 Polymer-Metal-Organic Frameworks (polyMOFs) as Water Tolerant Materials
 for Selective Carbon Dioxide Separations.
;
_journal_issue                   3
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              920
_journal_page_last               925
_journal_paper_doi               10.1021/jacs.5b11034
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C6 H N0.33 O3.5 Zn0.58'
_chemical_formula_weight         171.88
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                120.00
_cell_formula_units_Z            36
_cell_length_a                   17.784(4)
_cell_length_b                   17.784(4)
_cell_length_c                   53.140(5)
_cell_measurement_temperature    223(2)
_cell_volume                     14555(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'ShelXS (Sheldrick, 2008)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            9570
_diffrn_reflns_theta_full        17.52
_diffrn_reflns_theta_max         17.52
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_T_max  0.9161
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    0.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3054
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.358
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.425
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1121
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.425
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.0983
_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)+(0.1500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2571
_refine_ls_wR_factor_ref         0.2754
_reflns_number_gt                765
_reflns_number_total             1121
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja5b11034_si_002.cif
_cod_data_source_block           MOF-2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      R-3m
_cod_original_formula_sum        'C6 H N0.33 O3.50 Zn0.58'
_cod_database_code               4129849
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'x, x-y, z'
'-x+y, y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
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
Zn4 Zn 0.6667 0.3333 0.3333 0.0392(17) Uani 1 12 d S
Zn3 Zn 0.6667 0.3333 0.39947(5) 0.0522(16) Uani 1 6 d S
Zn2 Zn 1.0000 1.0000 0.31763(6) 0.0535(15) Uani 1 6 d S
O4 O 0.9397(4) 0.8793(7) 0.3239(2) 0.072(4) Uani 1 2 d SU
O1 O 0.7295(3) 0.4589(7) 0.3919(2) 0.083(4) Uani 1 2 d S
N2 N 1.0000 1.0000 0.1049(3) 0.067(7) Uani 1 6 d SDU
O2 O 0.7565(9) 0.4366(9) 0.3547(3) 0.065(5) Uani 0.50 1 d P
C1 C 0.758(2) 0.4873(15) 0.3695(4) 0.053(10) Uani 0.50 1 d PU
C5 C 0.8783(6) 0.7567(11) 0.3506(3) 0.075(4) Uani 1 2 d SU
C4 C 0.8678(6) 0.7356(11) 0.3758(3) 0.074(4) Uani 1 2 d SU
H4 H 0.8896 0.7792 0.3879 0.089 Uiso 1 2 calc SR
C3 C 0.8247(6) 0.6494(12) 0.3831(3) 0.070(5) Uani 1 2 d SU
C2 C 0.7922(6) 0.5845(11) 0.3662(3) 0.051(5) Uani 1 2 d SU
C7 C 0.8016(5) 0.6032(11) 0.3405(3) 0.079(5) Uani 1 2 d SU
H7 H 0.7795 0.5589 0.3286 0.094 Uiso 1 2 calc SR
O3 O 0.9111(9) 0.9015(10) 0.3615(3) 0.073(5) Uani 0.50 1 d PU
C8 C 0.912(2) 0.8512(16) 0.3436(5) 0.077(6) Uani 0.50 1 d PU
C6 C 0.8446(6) 0.6892(13) 0.3333(3) 0.083(4) Uani 1 2 d SU
C18 C 1.0364(4) 0.9636(4) 0.1191(3) 0.071(8) Uani 0.33 2 d SPDU
C16 C 1.0000 1.0000 0.1588(4) 0.107(10) Uiso 1 6 d SDU
C17 C 1.0366(5) 0.9634(5) 0.1446(3) 0.085(9) Uiso 0.33 2 d SPDU
C20 C 0.9635(4) 1.0365(4) 0.1191(3) 0.088(17) Uiso 0.33 2 d SPD
C19 C 0.9638(4) 1.0362(4) 0.1447(3) 0.098(13) Uiso 0.33 2 d SPDU
C15 C 1.038(2) 1.0191(10) 0.1828(4) 0.102(14) Uiso 0.33 2 d SPDU
C11 C 1.0000 1.0000 0.2281(3) 0.082(8) Uiso 1 6 d SDU
C14 C 0.9763(19) 0.9881(10) 0.2018(3) 0.109(11) Uiso 0.33 2 d SPDU
O7 O 1.0165(11) 0.9180(12) 0.4115(5) 0.168(10) Uani 0.50 1 d P
N1 N 1.0000 1.0000 0.2810(3) 0.059(6) Uani 1 6 d SDU
C12 C 1.0756(6) 1.0378(3) 0.2415(3) 0.048(9) Uiso 0.33 2 d SPDU
C13 C 1.0741(6) 1.0371(3) 0.2673(3) 0.058(8) Uani 0.33 2 d SPDU
C9 C 0.9260(6) 0.9630(3) 0.2675(3) 0.069(7) Uani 0.33 2 d SPDU
C10 C 0.9244(6) 0.9622(3) 0.2419(3) 0.073(8) Uiso 0.33 2 d SPDU
Zn1 Zn 1.0000 1.0000 0.38364(7) 0.091(2) Uani 1 6 d S
O6 O 0.8115(4) 0.6231(9) 0.4082(3) 0.154(7) Uani 1 2 d S
O5 O 0.8570(5) 0.7140(10) 0.3076(3) 0.227(11) 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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2840 1.4300 '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
O2 Zn4 O2 60.2(8) 18 32
O2 Zn4 O2 38.3(8) 18 31_655
O2 Zn4 O2 92.7(6) 32 31_655
O2 Zn4 O2 92.7(6) 18 16_545
O2 Zn4 O2 38.3(8) 32 16_545
O2 Zn4 O2 112.2(9) 31_655 16_545
O2 Zn4 O2 92.7(6) 18 17_655
O2 Zn4 O2 112.2(9) 32 17_655
O2 Zn4 O2 60.2(8) 31_655 17_655
O2 Zn4 O2 92.7(6) 16_545 17_655
O2 Zn4 O2 112.2(9) 18 33_545
O2 Zn4 O2 92.7(6) 32 33_545
O2 Zn4 O2 92.7(6) 31_655 33_545
O2 Zn4 O2 60.2(8) 16_545 33_545
O2 Zn4 O2 38.3(8) 17_655 33_545
O2 Zn4 O2 87.2(6) 18 23
O2 Zn4 O2 67.8(9) 32 23
O2 Zn4 O2 119.8(8) 31_655 23
O2 Zn4 O2 87.2(6) 16_545 23
O2 Zn4 O2 179.995(5) 17_655 23
O2 Zn4 O2 141.7(8) 33_545 23
O2 Zn4 O2 67.8(9) 18 3_665
O2 Zn4 O2 87.2(6) 32 3_665
O2 Zn4 O2 87.2(6) 31_655 3_665
O2 Zn4 O2 119.8(8) 16_545 3_665
O2 Zn4 O2 141.7(8) 17_655 3_665
O2 Zn4 O2 179.995(4) 33_545 3_665
O2 Zn4 O2 38.3(8) 23 3_665
O2 Zn4 O2 141.7(8) 18 .
O2 Zn4 O2 87.3(6) 32 .
O2 Zn4 O2 179.996(3) 31_655 .
O2 Zn4 O2 67.8(9) 16_545 .
O2 Zn4 O2 119.8(8) 17_655 .
O2 Zn4 O2 87.3(6) 33_545 .
O2 Zn4 O2 60.2(8) 23 .
O2 Zn4 O2 92.8(6) 3_665 .
O2 Zn4 O2 87.3(6) 18 22_665
O2 Zn4 O2 141.7(8) 32 22_665
O2 Zn4 O2 67.8(9) 31_655 22_665
O2 Zn4 O2 179.996(3) 16_545 22_665
O2 Zn4 O2 87.3(6) 17_655 22_665
O2 Zn4 O2 119.8(8) 33_545 22_665
O2 Zn4 O2 92.8(6) 23 22_665
O2 Zn4 O2 60.2(8) 3_665 22_665
O2 Zn4 O2 112.2(9) . 22_665
O2 Zn4 O2 179.997(4) 18 24_655
O2 Zn4 O2 119.8(8) 32 24_655
O2 Zn4 O2 141.7(8) 31_655 24_655
O2 Zn4 O2 87.3(6) 16_545 24_655
O2 Zn4 O2 87.3(6) 17_655 24_655
O2 Zn4 O2 67.8(9) 33_545 24_655
O2 Zn4 O2 92.8(6) 23 24_655
O2 Zn4 O2 112.2(9) 3_665 24_655
O2 Zn4 O2 38.3(8) . 24_655
O2 Zn4 O2 92.8(6) 22_665 24_655
O2 Zn4 O2 119.8(8) 18 2_655
O2 Zn4 O2 180.0(8) 32 2_655
O2 Zn4 O2 87.3(6) 31_655 2_655
O2 Zn4 O2 141.7(8) 16_545 2_655
O2 Zn4 O2 67.8(9) 17_655 2_655
O2 Zn4 O2 87.3(6) 33_545 2_655
O2 Zn4 O2 112.2(9) 23 2_655
O2 Zn4 O2 92.8(6) 3_665 2_655
O2 Zn4 O2 92.8(6) . 2_655
O2 Zn4 O2 38.3(8) 22_665 2_655
O2 Zn4 O2 60.2(8) 24_655 2_655
O1 Zn3 O1 115.9(3) 3_665 2_655
O1 Zn3 O1 115.9(3) 3_665 .
O1 Zn3 O1 115.9(3) 2_655 .
O1 Zn3 N2 101.8(4) 3_665 7_445
O1 Zn3 N2 101.8(4) 2_655 7_445
O1 Zn3 N2 101.8(4) . 7_445
O4 Zn2 O4 117.0(2) 2_765 3_675
O4 Zn2 O4 117.0(2) 2_765 .
O4 Zn2 O4 117.0(2) 3_675 .
O4 Zn2 N1 100.1(4) 2_765 .
O4 Zn2 N1 100.1(4) 3_675 .
O4 Zn2 N1 100.1(4) . .
C8 O4 C8 25(4) 24_655 .
C8 O4 Zn2 121.7(16) 24_655 .
C8 O4 Zn2 121.7(16) . .
C1 O1 C1 23(3) . 24_655
C1 O1 Zn3 121.3(13) . .
C1 O1 Zn3 121.3(14) 24_655 .
C18 N2 C18 91.9(11) 2_765 .
C18 N2 C18 91.9(11) 2_765 3_675
C18 N2 C18 91.9(11) . 3_675
C18 N2 C20 112.3(15) 2_765 2_765
C18 N2 C20 49.1(5) . 2_765
C18 N2 C20 49.1(5) 3_675 2_765
C18 N2 C20 49.1(5) 2_765 3_675
C18 N2 C20 49.1(5) . 3_675
C18 N2 C20 112.3(15) 3_675 3_675
C20 N2 C20 92.0(11) 2_765 3_675
C18 N2 C20 49.1(5) 2_765 .
C18 N2 C20 112.3(15) . .
C18 N2 C20 49.1(5) 3_675 .
C20 N2 C20 92.0(11) 2_765 .
C20 N2 C20 92.0(11) 3_675 .
C18 N2 Zn3 123.9(8) 2_765 13_554
C18 N2 Zn3 123.9(8) . 13_554
C18 N2 Zn3 123.9(8) 3_675 13_554
C20 N2 Zn3 123.8(8) 2_765 13_554
C20 N2 Zn3 123.8(8) 3_675 13_554
C20 N2 Zn3 123.8(8) . 13_554
C1 O2 O2 69.4(19) . 24_655
C1 O2 C1 20(3) . 24_655
O2 O2 C1 49.6(14) 24_655 24_655
C1 O2 Zn4 139(2) . .
O2 O2 Zn4 70.8(4) 24_655 .
C1 O2 Zn4 119.8(16) 24_655 .
C1 C1 O2 110.6(19) 24_655 .
C1 C1 O1 78.3(17) 24_655 .
O2 C1 O1 117(2) . .
C1 C1 O2 49.6(15) 24_655 24_655
O2 C1 O2 61.0(16) . 24_655
O1 C1 O2 101(2) . 24_655
C1 C1 C2 80.1(14) 24_655 .
O2 C1 C2 129(2) . .
O1 C1 C2 114(2) . .
O2 C1 C2 111(2) 24_655 .
C4 C5 C6 117.9(17) . .
C4 C5 C8 117.6(17) . .
C6 C5 C8 123.6(18) . .
C4 C5 C8 117.6(17) . 24_655
C6 C5 C8 123.6(18) . 24_655
C8 C5 C8 19(3) . 24_655
C5 C4 C3 119.9(16) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C2 C3 C4 121.7(17) . .
C2 C3 O6 115.0(17) . .
C4 C3 O6 123.2(15) . .
C3 C2 C7 120.0(17) . .
C3 C2 C1 130.6(17) . 24_655
C7 C2 C1 108.3(15) . 24_655
C3 C2 C1 130.6(17) . .
C7 C2 C1 108.3(15) . .
C1 C2 C1 20(3) 24_655 .
C6 C7 C2 118.1(16) . .
C6 C7 H7 121.0 . .
C2 C7 H7 121.0 . .
C8 O3 O3 69.6(18) . 24_655
C8 O3 C8 18(3) . 24_655
O3 O3 C8 52.1(13) 24_655 24_655
C8 O3 Zn1 138(2) . .
O3 O3 Zn1 69.8(4) 24_655 .
C8 O3 Zn1 120.7(14) 24_655 .
C8 C8 O4 77.6(18) 24_655 .
C8 C8 O3 110.4(18) 24_655 .
O4 C8 O3 121(2) . .
C8 C8 C5 80.6(15) 24_655 .
O4 C8 C5 123(2) . .
O3 C8 C5 116(2) . .
C8 C8 O3 52.1(12) 24_655 24_655
O4 C8 O3 104(3) . 24_655
O3 C8 O3 58.3(15) . 24_655
C5 C8 O3 103.1(19) . 24_655
C7 C6 C5 122.3(18) . .
C7 C6 O5 121.8(17) . .
C5 C6 O5 115.9(18) . .
C20 C18 C20 120.1(11) 3_675 2_765
C20 C18 N2 65.5(5) 3_675 .
C20 C18 N2 65.5(5) 2_765 .
C20 C18 C17 90.2(7) 3_675 .
C20 C18 C17 90.2(7) 2_765 .
N2 C18 C17 124.2(11) . .
C20 C18 C19 50.6(5) 3_675 3_675
C20 C18 C19 108.4(8) 2_765 3_675
N2 C18 C19 99.5(9) . 3_675
C17 C18 C19 39.6(4) . 3_675
C20 C18 C19 108.4(8) 3_675 2_765
C20 C18 C19 50.6(5) 2_765 2_765
N2 C18 C19 99.5(8) . 2_765
C17 C18 C19 39.6(4) . 2_765
C19 C18 C19 66.5(6) 3_675 2_765
C19 C16 C19 92.0(11) 3_675 .
C19 C16 C19 92.0(11) 3_675 2_765
C19 C16 C19 92.0(11) . 2_765
C19 C16 C17 49.1(5) 3_675 .
C19 C16 C17 112.4(15) . .
C19 C16 C17 49.1(5) 2_765 .
C19 C16 C17 49.1(5) 3_675 2_765
C19 C16 C17 49.1(5) . 2_765
C19 C16 C17 112.4(15) 2_765 2_765
C17 C16 C17 92.2(11) . 2_765
C19 C16 C17 112.4(15) 3_675 3_675
C19 C16 C17 49.1(5) . 3_675
C19 C16 C17 49.1(5) 2_765 3_675
C17 C16 C17 92.2(11) . 3_675
C17 C16 C17 92.2(11) 2_765 3_675
C19 C16 C15 132.8(8) 3_675 2_765
C19 C16 C15 99.1(14) . 2_765
C19 C16 C15 132.8(8) 2_765 2_765
C17 C16 C15 148.5(17) . 2_765
C17 C16 C15 109.2(10) 2_765 2_765
C17 C16 C15 109.2(10) 3_675 2_765
C19 C16 C15 132.8(8) 3_675 3_675
C19 C16 C15 132.8(8) . 3_675
C19 C16 C15 99.1(14) 2_765 3_675
C17 C16 C15 109.2(10) . 3_675
C17 C16 C15 148.5(17) 2_765 3_675
C17 C16 C15 109.2(10) 3_675 3_675
C15 C16 C15 43(2) 2_765 3_675
C19 C16 C15 99.1(14) 3_675 .
C19 C16 C15 132.8(8) . .
C19 C16 C15 132.8(8) 2_765 .
C17 C16 C15 109.2(10) . .
C17 C16 C15 109.2(10) 2_765 .
C17 C16 C15 148.5(17) 3_675 .
C15 C16 C15 43(2) 2_765 .
C15 C16 C15 43(2) 3_675 .
C19 C17 C19 118.8(13) 3_675 2_765
C19 C17 C18 90.1(7) 3_675 .
C19 C17 C18 90.1(7) 2_765 .
C19 C17 C16 64.8(6) 3_675 .
C19 C17 C16 64.8(6) 2_765 .
C18 C17 C16 123.4(12) . .
C19 C17 C20 50.5(5) 3_675 3_675
C19 C17 C20 108.3(9) 2_765 3_675
C18 C17 C20 39.6(4) . 3_675
C16 C17 C20 99.1(9) . 3_675
C19 C17 C20 108.3(9) 3_675 2_765
C19 C17 C20 50.5(5) 2_765 2_765
C18 C17 C20 39.6(4) . 2_765
C16 C17 C20 99.1(9) . 2_765
C20 C17 C20 67.0(6) 3_675 2_765
C18 C20 C18 119.9(11) 2_765 3_675
C18 C20 N2 65.4(5) 2_765 .
C18 C20 N2 65.4(5) 3_675 .
C18 C20 C19 89.8(7) 2_765 .
C18 C20 C19 89.8(7) 3_675 .
N2 C20 C19 123.5(11) . .
C18 C20 C17 50.3(5) 2_765 2_765
C18 C20 C17 108.8(9) 3_675 2_765
N2 C20 C17 99.5(8) . 2_765
C19 C20 C17 39.6(4) . 2_765
C18 C20 C17 108.8(9) 2_765 3_675
C18 C20 C17 50.3(5) 3_675 3_675
N2 C20 C17 99.5(8) . 3_675
C19 C20 C17 39.6(4) . 3_675
C17 C20 C17 67.4(8) 2_765 3_675
C17 C19 C17 121.2(13) 2_765 3_675
C17 C19 C16 66.1(6) 2_765 .
C17 C19 C16 66.1(6) 3_675 .
C17 C19 C20 89.9(7) 2_765 .
C17 C19 C20 89.9(7) 3_675 .
C16 C19 C20 124.2(11) . .
C17 C19 C18 108.8(8) 2_765 3_675
C17 C19 C18 50.3(5) 3_675 3_675
C16 C19 C18 99.7(9) . 3_675
C20 C19 C18 39.6(4) . 3_675
C17 C19 C18 50.3(5) 2_765 2_765
C17 C19 C18 108.8(8) 3_675 2_765
C16 C19 C18 99.7(9) . 2_765
C20 C19 C18 39.6(4) . 2_765
C18 C19 C18 67.0(6) 3_675 2_765
C15 C15 C15 60.000(9) 2_765 3_675
C15 C15 C14 80(2) 2_765 2_765
C15 C15 C14 63.3(15) 3_675 2_765
C15 C15 C14 63.3(15) 2_765 3_675
C15 C15 C14 80(2) 3_675 3_675
C14 C15 C14 32(3) 2_765 3_675
C15 C15 C14 53.6(11) 2_765 .
C15 C15 C14 53.6(11) 3_675 .
C14 C15 C14 27(2) 2_765 .
C14 C15 C14 27(3) 3_675 .
C15 C15 C16 68.7(11) 2_765 .
C15 C15 C16 68.7(11) 3_675 .
C14 C15 C16 131(3) 2_765 .
C14 C15 C16 131(3) 3_675 .
C14 C15 C16 112(2) . .
C12 C11 C12 95.2(6) 2_765 3_675
C12 C11 C12 95.2(6) 2_765 .
C12 C11 C12 95.2(6) 3_675 .
C12 C11 C10 50.25(18) 2_765 3_675
C12 C11 C10 116.2(6) 3_675 3_675
C12 C11 C10 50.25(18) . 3_675
C12 C11 C10 116.2(6) 2_765 2_765
C12 C11 C10 50.25(18) 3_675 2_765
C12 C11 C10 50.25(18) . 2_765
C10 C11 C10 94.1(6) 3_675 2_765
C12 C11 C10 50.25(18) 2_765 .
C12 C11 C10 50.25(18) 3_675 .
C12 C11 C10 116.2(6) . .
C10 C11 C10 94.1(6) 3_675 .
C10 C11 C10 94.1(6) 2_765 .
C12 C11 C14 113.4(8) 2_765 .
C12 C11 C14 113.4(8) 3_675 .
C12 C11 C14 136.2(13) . .
C10 C11 C14 128.6(6) 3_675 .
C10 C11 C14 128.6(6) 2_765 .
C10 C11 C14 107.6(12) . .
C12 C11 C14 136.2(13) 2_765 2_765
C12 C11 C14 113.4(8) 3_675 2_765
C12 C11 C14 113.4(8) . 2_765
C10 C11 C14 128.6(6) 3_675 2_765
C10 C11 C14 107.6(12) 2_765 2_765
C10 C11 C14 128.6(6) . 2_765
C14 C11 C14 25(2) . 2_765
C12 C11 C14 113.4(8) 2_765 3_675
C12 C11 C14 136.2(13) 3_675 3_675
C12 C11 C14 113.4(8) . 3_675
C10 C11 C14 107.6(12) 3_675 3_675
C10 C11 C14 128.6(6) 2_765 3_675
C10 C11 C14 128.6(6) . 3_675
C14 C11 C14 25(2) . 3_675
C14 C11 C14 25(2) 2_765 3_675
C14 C14 C14 60.00(3) 2_765 3_675
C14 C14 C15 100(2) 2_765 2_765
C14 C14 C15 73.8(15) 3_675 2_765
C14 C14 C15 73.8(15) 2_765 3_675
C14 C14 C15 100(2) 3_675 3_675
C15 C14 C15 53(3) 2_765 3_675
C14 C14 C15 53.6(11) 2_765 .
C14 C14 C15 53.6(11) 3_675 .
C15 C14 C15 46(3) 2_765 .
C15 C14 C15 46(3) 3_675 .
C14 C14 C11 77.3(10) 2_765 .
C14 C14 C11 77.3(10) 3_675 .
C15 C14 C11 147.8(16) 2_765 .
C15 C14 C11 147.8(16) 3_675 .
C15 C14 C11 122(2) . .
O7 O7 Zn1 74.6(4) 22_775 .
C9 N1 C9 94.2(7) . 3_675
C9 N1 C9 94.2(7) . 2_765
C9 N1 C9 94.2(7) 3_675 2_765
C9 N1 C13 49.9(2) . 3_675
C9 N1 C13 115.2(8) 3_675 3_675
C9 N1 C13 49.9(2) 2_765 3_675
C9 N1 C13 115.2(8) . .
C9 N1 C13 49.9(2) 3_675 .
C9 N1 C13 49.9(2) 2_765 .
C13 N1 C13 93.7(7) 3_675 .
C9 N1 C13 49.9(2) . 2_765
C9 N1 C13 49.9(2) 3_675 2_765
C9 N1 C13 115.2(8) 2_765 2_765
C13 N1 C13 93.7(7) 3_675 2_765
C13 N1 C13 93.7(7) . 2_765
C9 N1 Zn2 122.3(5) . .
C9 N1 Zn2 122.3(5) 3_675 .
C9 N1 Zn2 122.3(5) 2_765 .
C13 N1 Zn2 122.6(5) 3_675 .
C13 N1 Zn2 122.6(5) . .
C13 N1 Zn2 122.6(5) 2_765 .
C10 C12 C10 119.9(13) 2_765 3_675
C10 C12 C11 65.4(6) 2_765 .
C10 C12 C11 65.4(6) 3_675 .
C10 C12 C13 88.4(7) 2_765 .
C10 C12 C13 88.4(7) 3_675 .
C11 C12 C13 120.5(8) . .
C10 C12 C9 49.0(5) 2_765 2_765
C10 C12 C9 107.1(8) 3_675 2_765
C11 C12 C9 96.8(5) . 2_765
C13 C12 C9 39.3(3) . 2_765
C10 C12 C9 107.1(8) 2_765 3_675
C10 C12 C9 49.0(5) 3_675 3_675
C11 C12 C9 96.8(5) . 3_675
C13 C12 C9 39.3(3) . 3_675
C9 C12 C9 66.6(6) 2_765 3_675
C9 C13 C9 119.9(11) 3_675 2_765
C9 C13 N1 64.7(5) 3_675 .
C9 C13 N1 64.7(5) 2_765 .
C9 C13 C12 91.0(7) 3_675 .
C9 C13 C12 91.0(7) 2_765 .
N1 C13 C12 123.5(9) . .
C9 C13 C10 50.0(5) 3_675 3_675
C9 C13 C10 109.9(8) 2_765 3_675
N1 C13 C10 98.3(6) . 3_675
C12 C13 C10 41.0(3) . 3_675
C9 C13 C10 109.9(8) 3_675 2_765
C9 C13 C10 50.0(5) 2_765 2_765
N1 C13 C10 98.3(6) . 2_765
C12 C13 C10 41.0(3) . 2_765
C10 C13 C10 69.3(6) 3_675 2_765
C13 C9 C13 120.1(11) 2_765 3_675
C13 C9 N1 65.3(5) 2_765 .
C13 C9 N1 65.3(5) 3_675 .
C13 C9 C10 90.0(7) 2_765 .
C13 C9 C10 90.0(7) 3_675 .
N1 C9 C10 123.3(9) . .
C13 C9 C12 108.9(8) 2_765 3_675
C13 C9 C12 49.7(5) 3_675 3_675
N1 C9 C12 98.5(6) . 3_675
C10 C9 C12 40.3(3) . 3_675
C13 C9 C12 49.7(5) 2_765 2_765
C13 C9 C12 108.9(8) 3_675 2_765
N1 C9 C12 98.5(6) . 2_765
C10 C9 C12 40.3(3) . 2_765
C12 C9 C12 68.2(6) 3_675 2_765
C12 C10 C12 120.0(13) 3_675 2_765
C12 C10 C9 90.6(7) 3_675 .
C12 C10 C9 90.6(7) 2_765 .
C12 C10 C11 64.4(6) 3_675 .
C12 C10 C11 64.4(6) 2_765 .
C9 C10 C11 121.3(8) . .
C12 C10 C13 109.3(8) 3_675 2_765
C12 C10 C13 50.6(5) 2_765 2_765
C9 C10 C13 40.0(3) . 2_765
C11 C10 C13 97.1(5) . 2_765
C12 C10 C13 50.6(5) 3_675 3_675
C12 C10 C13 109.3(8) 2_765 3_675
C9 C10 C13 40.0(3) . 3_675
C11 C10 C13 97.1(5) . 3_675
C13 C10 C13 67.7(6) 2_765 3_675
O3 Zn1 O3 56.1(8) . 23_565
O3 Zn1 O3 90.2(6) . 3_675
O3 Zn1 O3 40.3(8) 23_565 3_675
O3 Zn1 O3 40.3(8) . 24_655
O3 Zn1 O3 90.2(6) 23_565 24_655
O3 Zn1 O3 109.1(9) 3_675 24_655
O3 Zn1 O3 109.1(9) . 22_775
O3 Zn1 O3 90.2(6) 23_565 22_775
O3 Zn1 O3 56.1(8) 3_675 22_775
O3 Zn1 O3 90.2(6) 24_655 22_775
O3 Zn1 O3 90.2(6) . 2_765
O3 Zn1 O3 109.1(9) 23_565 2_765
O3 Zn1 O3 90.2(6) 3_675 2_765
O3 Zn1 O3 56.1(8) 24_655 2_765
O3 Zn1 O3 40.3(8) 22_775 2_765
O3 Zn1 O7 172.2(8) . 2_765
O3 Zn1 O7 123.6(6) 23_565 2_765
O3 Zn1 O7 92.9(8) 3_675 2_765
O3 Zn1 O7 143.9(6) 24_655 2_765
O3 Zn1 O7 78.5(8) 22_775 2_765
O3 Zn1 O7 97.0(7) 2_765 2_765
O3 Zn1 O7 143.9(6) . 23_565
O3 Zn1 O7 97.0(7) 23_565 23_565
O3 Zn1 O7 78.5(8) 3_675 23_565
O3 Zn1 O7 172.2(8) 24_655 23_565
O3 Zn1 O7 92.9(8) 22_775 23_565
O3 Zn1 O7 123.6(6) 2_765 23_565
O7 Zn1 O7 30.7(8) 2_765 23_565
O3 Zn1 O7 92.9(8) . 3_675
O3 Zn1 O7 78.5(8) 23_565 3_675
O3 Zn1 O7 97.0(7) 3_675 3_675
O3 Zn1 O7 123.6(6) 24_655 3_675
O3 Zn1 O7 143.9(5) 22_775 3_675
O3 Zn1 O7 172.2(8) 2_765 3_675
O7 Zn1 O7 79.6(10) 2_765 3_675
O7 Zn1 O7 55.4(11) 23_565 3_675
O3 Zn1 O7 78.5(8) . 24_655
O3 Zn1 O7 92.9(8) 23_565 24_655
O3 Zn1 O7 123.6(6) 3_675 24_655
O3 Zn1 O7 97.0(7) 24_655 24_655
O3 Zn1 O7 172.2(8) 22_775 24_655
O3 Zn1 O7 143.9(5) 2_765 24_655
O7 Zn1 O7 93.8(13) 2_765 24_655
O7 Zn1 O7 79.6(10) 23_565 24_655
O7 Zn1 O7 30.7(8) 3_675 24_655
O3 Zn1 O7 123.6(6) . 22_775
O3 Zn1 O7 172.2(8) 23_565 22_775
O3 Zn1 O7 143.9(6) 3_675 22_775
O3 Zn1 O7 92.9(8) 24_655 22_775
O3 Zn1 O7 97.0(7) 22_775 22_775
O3 Zn1 O7 78.5(8) 2_765 22_775
O7 Zn1 O7 55.4(11) 2_765 22_775
O7 Zn1 O7 79.6(10) 23_565 22_775
O7 Zn1 O7 93.8(13) 3_675 22_775
O7 Zn1 O7 79.6(10) 24_655 22_775
O3 Zn1 O7 97.0(7) . .
O3 Zn1 O7 143.9(6) 23_565 .
O3 Zn1 O7 172.2(8) 3_675 .
O3 Zn1 O7 78.5(8) 24_655 .
O3 Zn1 O7 123.6(6) 22_775 .
O3 Zn1 O7 92.9(8) 2_765 .
O7 Zn1 O7 79.6(10) 2_765 .
O7 Zn1 O7 93.8(13) 23_565 .
O7 Zn1 O7 79.6(10) 3_675 .
O7 Zn1 O7 55.4(11) 24_655 .
O7 Zn1 O7 30.7(9) 22_775 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn4 O2 2.069(14) 18
Zn4 O2 2.069(14) 32
Zn4 O2 2.069(14) 31_655
Zn4 O2 2.069(14) 16_545
Zn4 O2 2.069(14) 17_655
Zn4 O2 2.069(14) 33_545
Zn4 O2 2.069(14) 23
Zn4 O2 2.069(14) 3_665
Zn4 O2 2.069(14) .
Zn4 O2 2.069(14) 22_665
Zn4 O2 2.069(14) 24_655
Zn4 O2 2.069(14) 2_655
Zn3 O1 1.976(11) 3_665
Zn3 O1 1.976(11) 2_655
Zn3 O1 1.976(11) .
Zn3 N2 2.062(17) 7_445
Zn2 O4 1.888(11) 2_765
Zn2 O4 1.888(11) 3_675
Zn2 O4 1.888(11) .
Zn2 N1 1.945(16) .
O4 C8 1.16(2) 24_655
O4 C8 1.16(2) .
O1 C1 1.29(2) .
O1 C1 1.29(2) 24_655
N2 C18 1.351(8) 2_765
N2 C18 1.351(7) .
N2 C18 1.351(7) 3_675
N2 C20 1.352(7) 2_765
N2 C20 1.352(8) 3_675
N2 C20 1.352(7) .
N2 Zn3 2.062(17) 13_554
O2 C1 1.18(3) .
O2 O2 1.36(3) 24_655
O2 C1 1.45(3) 24_655
C1 C1 0.52(8) 24_655
C1 O2 1.45(3) 24_655
C1 C2 1.53(2) .
C5 C4 1.38(2) .
C5 C6 1.39(2) .
C5 C8 1.52(3) .
C5 C8 1.52(3) 24_655
C4 C3 1.38(2) .
C4 H4 0.9300 .
C3 C2 1.344(19) .
C3 O6 1.392(18) .
C2 C7 1.393(19) .
C2 C1 1.53(2) 24_655
C7 C6 1.38(2) .
C7 H7 0.9300 .
O3 C8 1.31(2) .
O3 O3 1.41(3) 24_655
O3 C8 1.55(3) 24_655
O3 Zn1 2.045(17) .
C8 C8 0.50(8) 24_655
C8 O3 1.55(3) 24_655
C6 O5 1.42(2) .
C18 C20 1.122(11) 3_675
C18 C20 1.122(11) 2_765
C18 C17 1.354(9) .
C18 C19 1.760(14) 3_675
C18 C19 1.760(14) 2_765
C16 C19 1.343(8) 3_675
C16 C19 1.343(7) .
C16 C19 1.343(7) 2_765
C16 C17 1.357(10) .
C16 C17 1.357(10) 2_765
C16 C17 1.357(10) 3_675
C16 C15 1.406(11) 2_765
C16 C15 1.406(11) 3_675
C16 C15 1.406(11) .
C17 C19 1.122(12) 3_675
C17 C19 1.122(12) 2_765
C17 C20 1.761(14) 3_675
C17 C20 1.761(14) 2_765
C20 C18 1.122(11) 2_765
C20 C18 1.122(11) 3_675
C20 C19 1.359(9) .
C20 C17 1.761(14) 2_765
C20 C17 1.761(14) 3_675
C19 C17 1.122(12) 2_765
C19 C17 1.122(12) 3_675
C19 C18 1.760(14) 3_675
C19 C18 1.760(14) 2_765
C15 C15 1.02(5) 2_765
C15 C15 1.02(5) 3_675
C15 C14 1.136(19) 2_765
C15 C14 1.136(19) 3_675
C15 C14 1.392(11) .
C11 C12 1.366(9) 2_765
C11 C12 1.366(9) 3_675
C11 C12 1.366(9) .
C11 C10 1.378(9) 3_675
C11 C10 1.378(9) 2_765
C11 C10 1.378(9) .
C11 C14 1.441(10) .
C11 C14 1.441(10) 2_765
C11 C14 1.441(10) 3_675
C14 C14 0.63(5) 2_765
C14 C14 0.63(5) 3_675
C14 C15 1.136(19) 2_765
C14 C15 1.136(19) 3_675
O7 O7 1.17(3) 22_775
O7 Zn1 2.20(2) .
N1 C9 1.348(7) .
N1 C9 1.348(8) 3_675
N1 C9 1.348(7) 2_765
N1 C13 1.355(7) 3_675
N1 C13 1.355(8) .
N1 C13 1.355(7) 2_765
C12 C10 1.165(5) 2_765
C12 C10 1.165(5) 3_675
C12 C13 1.372(9) .
C12 C9 1.799(11) 2_765
C12 C9 1.799(11) 3_675
C13 C9 1.141(7) 3_675
C13 C9 1.141(7) 2_765
C13 C10 1.775(11) 3_675
C13 C10 1.775(11) 2_765
C9 C13 1.141(7) 2_765
C9 C13 1.141(7) 3_675
C9 C10 1.359(9) .
C9 C12 1.799(11) 3_675
C9 C12 1.799(11) 2_765
C10 C12 1.165(5) 3_675
C10 C12 1.165(5) 2_765
C10 C13 1.775(11) 2_765
C10 C13 1.775(11) 3_675
Zn1 O3 2.045(17) 23_565
Zn1 O3 2.045(17) 3_675
Zn1 O3 2.045(17) 24_655
Zn1 O3 2.045(17) 22_775
Zn1 O3 2.045(17) 2_765
Zn1 O7 2.20(2) 2_765
Zn1 O7 2.20(2) 23_565
Zn1 O7 2.20(2) 3_675
Zn1 O7 2.20(2) 24_655
Zn1 O7 2.20(2) 22_775
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 -0.009 0.371 -0.003 9506 3393 ' '
