#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:05:44 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180168 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/64/7106472.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_7106472
loop_
_publ_author_name
'Zheng-Jie Zhang'
'Wei Shi'
'Zheng Niu'
'Huan-Huan Li'
'Bin Zhao'
'Peng Cheng'
'Dai-Zheng Liao'
'Shi-Ping Yan'
_publ_section_title
;
 A new type of polyhedron-based metal-organic frameworks with
 interpenetrating cationic and anionic nets demonstrating ion exchange,
 adsorption and luminescent properties
;
_journal_name_full               Chem.Commun.
_journal_page_first              6425
_journal_paper_doi               10.1039/c1cc00047k
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C2688 H1856 N192 O1408 Zn192'
_chemical_formula_weight         71922.72
_chemical_name_systematic
;
?
;
_space_group_IT_number           226
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_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            2
_cell_length_a                   63.0890(3)
_cell_length_b                   63.0890(3)
_cell_length_c                   63.0890(3)
_cell_measurement_reflns_used    9514
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.01
_cell_measurement_theta_min      2.42
_cell_volume                     251108(2)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    Diamond
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford supernova'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       74
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            50289
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_correction_T_min  0.9100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADRS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             72704
_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         1.322
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         9514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1315P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2037
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                5335
_reflns_number_total             9514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc00047k.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Fm-3c
_cod_database_code               7106472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'
'x, -y, -z'
'y, x, -z+1/2'
'-x, y, -z'
'-y, -x, -z+1/2'
'z, x, y'
'-x, z, y+1/2'
'-z, -x, y'
'x, -z, y+1/2'
'z, -x, -y'
'x, z, -y+1/2'
'-z, x, -y'
'-x, -z, -y+1/2'
'y, z, x'
'-z+1/2, -y, -x'
'-z+1/2, y, x'
'z+1/2, y, -x'
'z+1/2, -y, x'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'x, y+1/2, z+1/2'
'-y, x+1/2, z+1'
'-x, -y+1/2, z+1/2'
'y, -x+1/2, z+1'
'x, -y+1/2, -z+1/2'
'y, x+1/2, -z+1'
'-x, y+1/2, -z+1/2'
'-y, -x+1/2, -z+1'
'z, x+1/2, y+1/2'
'-x, z+1/2, y+1'
'-z, -x+1/2, y+1/2'
'x, -z+1/2, y+1'
'z, -x+1/2, -y+1/2'
'x, z+1/2, -y+1'
'-z, x+1/2, -y+1/2'
'-x, -z+1/2, -y+1'
'y, z+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-z+1/2, y+1/2, x+1/2'
'z+1/2, y+1/2, -x+1/2'
'z+1/2, -y+1/2, x+1/2'
'y, -z+1, -x+1'
'-y, -z+1, x+1'
'-y, z+1, -x+1'
'x+1/2, y, z+1/2'
'-y+1/2, x, z+1'
'-x+1/2, -y, z+1/2'
'y+1/2, -x, z+1'
'x+1/2, -y, -z+1/2'
'y+1/2, x, -z+1'
'-x+1/2, y, -z+1/2'
'-y+1/2, -x, -z+1'
'z+1/2, x, y+1/2'
'-x+1/2, z, y+1'
'-z+1/2, -x, y+1/2'
'x+1/2, -z, y+1'
'z+1/2, -x, -y+1/2'
'x+1/2, z, -y+1'
'-z+1/2, x, -y+1/2'
'-x+1/2, -z, -y+1'
'y+1/2, z, x+1/2'
'-z+1, -y, -x+1/2'
'-z+1, y, x+1/2'
'z+1, y, -x+1/2'
'z+1, -y, x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+1/2, -z+1/2, x+1'
'-y+1/2, z+1/2, -x+1'
'x+1/2, y+1/2, z'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, -x+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z'
'-y+1/2, -x+1/2, -z+1/2'
'z+1/2, x+1/2, y'
'-x+1/2, z+1/2, y+1/2'
'-z+1/2, -x+1/2, y'
'x+1/2, -z+1/2, y+1/2'
'z+1/2, -x+1/2, -y'
'x+1/2, z+1/2, -y+1/2'
'-z+1/2, x+1/2, -y'
'-x+1/2, -z+1/2, -y+1/2'
'y+1/2, z+1/2, x'
'-z+1, -y+1/2, -x'
'-z+1, y+1/2, x'
'z+1, y+1/2, -x'
'z+1, -y+1/2, x'
'y+1/2, -z+1, -x+1/2'
'-y+1/2, -z+1, x+1/2'
'-y+1/2, z+1, -x+1/2'
'-x, -y, -z'
'y, -x, -z-1/2'
'x, y, -z'
'-y, x, -z-1/2'
'-x, y, z'
'-y, -x, z-1/2'
'x, -y, z'
'y, x, z-1/2'
'-z, -x, -y'
'x, -z, -y-1/2'
'z, x, -y'
'-x, z, -y-1/2'
'-z, x, y'
'-x, -z, y-1/2'
'z, -x, y'
'x, z, y-1/2'
'-y, -z, -x'
'z-1/2, y, x'
'z-1/2, -y, -x'
'-z-1/2, -y, x'
'-z-1/2, y, -x'
'-y, z-1/2, x-1/2'
'y, z-1/2, -x-1/2'
'y, -z-1/2, x-1/2'
'-x, -y+1/2, -z+1/2'
'y, -x+1/2, -z'
'x, y+1/2, -z+1/2'
'-y, x+1/2, -z'
'-x, y+1/2, z+1/2'
'-y, -x+1/2, z'
'x, -y+1/2, z+1/2'
'y, x+1/2, z'
'-z, -x+1/2, -y+1/2'
'x, -z+1/2, -y'
'z, x+1/2, -y+1/2'
'-x, z+1/2, -y'
'-z, x+1/2, y+1/2'
'-x, -z+1/2, y'
'z, -x+1/2, y+1/2'
'x, z+1/2, y'
'-y, -z+1/2, -x+1/2'
'z-1/2, y+1/2, x+1/2'
'z-1/2, -y+1/2, -x+1/2'
'-z-1/2, -y+1/2, x+1/2'
'-z-1/2, y+1/2, -x+1/2'
'-y, z, x'
'y, z, -x'
'y, -z, x'
'-x+1/2, -y, -z+1/2'
'y+1/2, -x, -z'
'x+1/2, y, -z+1/2'
'-y+1/2, x, -z'
'-x+1/2, y, z+1/2'
'-y+1/2, -x, z'
'x+1/2, -y, z+1/2'
'y+1/2, x, z'
'-z+1/2, -x, -y+1/2'
'x+1/2, -z, -y'
'z+1/2, x, -y+1/2'
'-x+1/2, z, -y'
'-z+1/2, x, y+1/2'
'-x+1/2, -z, y'
'z+1/2, -x, y+1/2'
'x+1/2, z, y'
'-y+1/2, -z, -x+1/2'
'z, y, x+1/2'
'z, -y, -x+1/2'
'-z, -y, x+1/2'
'-z, y, -x+1/2'
'-y+1/2, z-1/2, x'
'y+1/2, z-1/2, -x'
'y+1/2, -z-1/2, x'
'-x+1/2, -y+1/2, -z'
'y+1/2, -x+1/2, -z-1/2'
'x+1/2, y+1/2, -z'
'-y+1/2, x+1/2, -z-1/2'
'-x+1/2, y+1/2, z'
'-y+1/2, -x+1/2, z-1/2'
'x+1/2, -y+1/2, z'
'y+1/2, x+1/2, z-1/2'
'-z+1/2, -x+1/2, -y'
'x+1/2, -z+1/2, -y-1/2'
'z+1/2, x+1/2, -y'
'-x+1/2, z+1/2, -y-1/2'
'-z+1/2, x+1/2, y'
'-x+1/2, -z+1/2, y-1/2'
'z+1/2, -x+1/2, y'
'x+1/2, z+1/2, y-1/2'
'-y+1/2, -z+1/2, -x'
'z, y+1/2, x'
'z, -y+1/2, -x'
'-z, -y+1/2, x'
'-z, y+1/2, -x'
'-y+1/2, z, x-1/2'
'y+1/2, z, -x-1/2'
'y+1/2, -z, x-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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.14588(7) 0.47782(6) 0.02213(6) 0.0701(11) Uani 1 1 d . . .
O12 O 0.22457(5) 0.26948(5) 0.10757(5) 0.0466(8) Uani 1 1 d . . .
Zn5 Zn 0.2500 0.2500 0.066131(15) 0.0285(2) Uani 1 4 d S . .
Zn2 Zn 0.187161(15) 0.5000 0.0000 0.0312(3) Uani 1 4 d S . .
Zn6 Zn 0.2500 0.2500 0.113357(15) 0.0299(2) Uani 1 4 d S . .
Zn1 Zn 0.139731(15) 0.5000 0.0000 0.0319(3) Uani 1 4 d S . .
Zn4 Zn 0.111559(8) 0.388441(8) 0.111559(8) 0.0401(3) Uani 1 3 d S . .
Zn3 Zn 0.077711(8) 0.422289(8) 0.077711(8) 0.0413(3) Uani 1 3 d S . .
Zn7 Zn 0.166686(8) 0.333314(8) 0.166686(8) 0.0340(2) Uani 1 3 d S . .
O13 O 0.17456(5) 0.31957(5) 0.14040(5) 0.0492(9) Uani 1 1 d . . .
O11 O 0.22047(4) 0.26121(5) 0.07313(5) 0.0493(8) Uani 1 1 d . . .
C27 C 0.16919(10) 0.30414(12) 0.0000 0.0470(17) Uani 1 2 d S . .
H27 H 0.1821 0.3112 0.0000 0.056 Uiso 1 2 calc SR . .
C30 C 0.21473(7) 0.27024(7) 0.09004(8) 0.0375(10) Uani 1 1 d . . .
C28 C 0.14832(10) 0.31527(10) 0.0000 0.0409(16) Uani 1 2 d S . .
H28 H 0.1503 0.3307 0.0000 0.049 Uiso 1 2 calc SR . .
C22 C 0.14696(7) 0.31354(7) 0.03919(7) 0.0424(11) Uani 1 1 d . . .
O8 O 0.05940(7) 0.44060(7) 0.05940(7) 0.090(2) Uani 1 3 d S . .
C23 C 0.14425(7) 0.27712(7) 0.04018(7) 0.0392(11) Uani 1 1 d . . .
O15 O 0.14606(5) 0.25929(6) 0.04691(5) 0.0535(9) Uani 1 1 d . . .
C20 C 0.19446(6) 0.28285(7) 0.08938(7) 0.0369(10) Uani 1 1 d . . .
N1 N 0.20004(6) 0.42066(6) 0.07645(6) 0.0427(9) Uani 1 1 d . . .
O7 O 0.12904(7) 0.36209(6) 0.10048(7) 0.0888(13) Uani 1 1 d . . .
O14 O 0.14450(5) 0.32882(5) 0.12429(5) 0.0509(9) Uani 1 1 d . . .
C29 C 0.13610(7) 0.30823(7) 0.01977(7) 0.0434(11) Uani 1 1 d . . .
H29 H 0.1220 0.3148 0.0198 0.052 Uiso 1 1 calc R . .
N2 N 0.15203(5) 0.29523(6) 0.05039(6) 0.0416(9) Uani 1 1 d . . .
C12 C 0.20994(8) 0.42826(8) 0.09497(8) 0.0494(12) Uani 1 1 d . . .
O16 O 0.15200(6) 0.33144(6) 0.04549(5) 0.0686(10) Uani 1 1 d . . .
C16 C 0.16890(6) 0.30662(6) 0.10549(7) 0.0343(10) Uani 1 1 d . . .
C15 C 0.16202(7) 0.31955(7) 0.12426(7) 0.0396(11) Uani 1 1 d . . .
O6 O 0.20165(6) 0.44273(6) 0.10562(6) 0.0697(11) Uani 1 1 d . . .
C24 C 0.13362(6) 0.28411(7) 0.01987(7) 0.0387(11) Uani 1 1 d . . .
H24 H 0.1186 0.2801 0.0198 0.046 Uiso 1 1 calc R . .
C19 C 0.18233(7) 0.28321(7) 0.07065(7) 0.0405(11) Uani 1 1 d . . .
H19 H 0.1866 0.2754 0.0589 0.049 Uiso 1 1 calc R . .
C18 C 0.16404(7) 0.29516(7) 0.06976(7) 0.0378(10) Uani 1 1 d . . .
C26 C 0.16740(9) 0.28292(10) 0.0000 0.0379(15) Uani 1 2 d S . .
H26 H 0.1791 0.2740 0.0000 0.046 Uiso 1 2 calc SR . .
O5 O 0.20630(6) 0.39494(6) 0.05142(7) 0.0764(11) Uani 1 1 d . . .
O3 O 0.10587(6) 0.43128(6) 0.06956(6) 0.0712(11) Uani 1 1 d . . .
C25 C 0.14522(10) 0.27488(10) 0.0000 0.0395(15) Uani 1 2 d S . .
H25 H 0.1449 0.2593 0.0000 0.047 Uiso 1 2 calc SR . .
C11 C 0.22950(7) 0.41749(8) 0.09856(7) 0.0444(12) Uani 1 1 d . . .
H11 H 0.2294 0.4107 0.1125 0.053 Uiso 1 1 calc R . .
O4 O 0.12210(6) 0.40362(7) 0.08438(7) 0.0814(12) Uani 1 1 d . . .
O2 O 0.18115(6) 0.47720(5) 0.02235(5) 0.0588(10) Uani 1 1 d . . .
C17 C 0.15729(6) 0.30665(6) 0.08721(6) 0.0354(10) Uani 1 1 d . . .
H17 H 0.1448 0.3144 0.0865 0.042 Uiso 1 1 calc R . .
O17 O 0.2500 0.2500 0.14500(13) 0.083(3) Uani 1 4 d S . .
C10 C 0.23104(7) 0.40036(7) 0.08054(8) 0.0449(12) Uani 1 1 d . . .
H10 H 0.2307 0.3861 0.0866 0.054 Uiso 1 1 calc R . .
C8 C 0.12209(9) 0.42064(8) 0.07419(8) 0.0556(14) Uani 1 1 d . . .
C6 C 0.18045(7) 0.42913(7) 0.06785(7) 0.0398(11) Uani 1 1 d . . .
O10 O 0.21849(12) 0.5000 0.0000 0.082(3) Uani 1 4 d S . .
C21 C 0.18779(6) 0.29474(6) 0.10637(7) 0.0359(10) Uani 1 1 d . . .
H21 H 0.1959 0.2950 0.1187 0.043 Uiso 1 1 calc R . .
C14 C 0.24913(7) 0.44091(7) 0.07380(7) 0.0435(11) Uani 1 1 d . . .
H14 H 0.2481 0.4553 0.0706 0.052 Uiso 1 1 calc R . .
C2 C 0.16270(8) 0.45352(7) 0.04502(7) 0.0424(11) Uani 1 1 d . . .
C9 C 0.21190(8) 0.40410(7) 0.06756(8) 0.0464(12) Uani 1 1 d . . .
O18 O 0.2500 0.2500 0.03339(15) 0.089(3) Uani 1 4 d S . .
O19 O 0.18565(6) 0.31435(6) 0.18565(6) 0.097(3) Uani 1 3 d S . .
C5 C 0.16190(7) 0.42114(7) 0.07462(7) 0.0458(12) Uani 1 1 d . . .
H5 H 0.1617 0.4101 0.0844 0.055 Uiso 1 1 calc R . .
C13 C 0.24899(7) 0.43251(8) 0.09651(7) 0.0449(12) Uani 1 1 d . . .
H13 H 0.2482 0.4441 0.1068 0.054 Uiso 1 1 calc R . .
C3 C 0.14378(8) 0.44594(7) 0.05217(7) 0.0471(12) Uani 1 1 d . . .
H3 H 0.1313 0.4519 0.0471 0.057 Uiso 1 1 calc R . .
C7 C 0.18161(8) 0.44501(7) 0.05291(7) 0.0443(11) Uani 1 1 d . . .
H7 H 0.1947 0.4500 0.0482 0.053 Uiso 1 1 calc R . .
C1 C 0.16346(8) 0.47082(7) 0.02857(8) 0.0462(12) Uani 1 1 d . . .
C4 C 0.14274(8) 0.42975(8) 0.06669(8) 0.0517(13) Uani 1 1 d . . .
O9 O 0.10841(12) 0.5000 0.0000 0.078(2) Uani 1 4 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 0.0033 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
_geom_angle_publ_flag
C1 O1 Zn1 129.5(4) . . ?
C30 O12 Zn6 124.1(3) . . ?
O11 Zn5 O11 87.32(4) 75 28_554 ?
O11 Zn5 O11 87.32(4) 75 50_554 ?
O11 Zn5 O11 155.02(19) 28_554 50_554 ?
O11 Zn5 O11 155.02(19) 75 . ?
O11 Zn5 O11 87.32(4) 28_554 . ?
O11 Zn5 O11 87.31(4) 50_554 . ?
O11 Zn5 O18 102.49(9) 75 . ?
O11 Zn5 O18 102.49(9) 28_554 . ?
O11 Zn5 O18 102.49(9) 50_554 . ?
O11 Zn5 O18 102.50(9) . . ?
O11 Zn5 Zn6 77.51(9) 75 . ?
O11 Zn5 Zn6 77.51(9) 28_554 . ?
O11 Zn5 Zn6 77.51(9) 50_554 . ?
O11 Zn5 Zn6 77.50(9) . . ?
O18 Zn5 Zn6 180.0 . . ?
O10 Zn2 O2 100.66(11) . . ?
O10 Zn2 O2 100.66(11) . 99 ?
O2 Zn2 O2 86.93(18) . 99 ?
O10 Zn2 O2 100.66(11) . 103_565 ?
O2 Zn2 O2 89.14(18) . 103_565 ?
O2 Zn2 O2 158.7(2) 99 103_565 ?
O10 Zn2 O2 100.66(11) . 5_565 ?
O2 Zn2 O2 158.7(2) . 5_565 ?
O2 Zn2 O2 89.14(18) 99 5_565 ?
O2 Zn2 O2 86.93(18) 103_565 5_565 ?
O10 Zn2 Zn1 180.0 . . ?
O2 Zn2 Zn1 79.34(11) . . ?
O2 Zn2 Zn1 79.34(11) 99 . ?
O2 Zn2 Zn1 79.34(11) 103_565 . ?
O2 Zn2 Zn1 79.34(11) 5_565 . ?
O17 Zn6 O12 100.25(10) . 75 ?
O17 Zn6 O12 100.25(10) . 28_554 ?
O12 Zn6 O12 88.19(3) 75 28_554 ?
O17 Zn6 O12 100.25(10) . 50_554 ?
O12 Zn6 O12 88.19(3) 75 50_554 ?
O12 Zn6 O12 159.51(19) 28_554 50_554 ?
O17 Zn6 O12 100.25(10) . . ?
O12 Zn6 O12 159.51(19) 75 . ?
O12 Zn6 O12 88.19(3) 28_554 . ?
O12 Zn6 O12 88.18(3) 50_554 . ?
O17 Zn6 Zn5 180.0 . . ?
O12 Zn6 Zn5 79.75(10) 75 . ?
O12 Zn6 Zn5 79.75(10) 28_554 . ?
O12 Zn6 Zn5 79.75(10) 50_554 . ?
O12 Zn6 Zn5 79.75(10) . . ?
O9 Zn1 O1 101.09(12) . 103_565 ?
O9 Zn1 O1 101.09(12) . 99 ?
O1 Zn1 O1 157.8(2) 103_565 99 ?
O9 Zn1 O1 101.09(12) . 5_565 ?
O1 Zn1 O1 87.8(2) 103_565 5_565 ?
O1 Zn1 O1 88.0(2) 99 5_565 ?
O9 Zn1 O1 101.09(12) . . ?
O1 Zn1 O1 88.0(2) 103_565 . ?
O1 Zn1 O1 87.8(2) 99 . ?
O1 Zn1 O1 157.8(2) 5_565 . ?
O9 Zn1 Zn2 180.0 . . ?
O1 Zn1 Zn2 78.91(12) 103_565 . ?
O1 Zn1 Zn2 78.91(12) 99 . ?
O1 Zn1 Zn2 78.91(12) 5_565 . ?
O1 Zn1 Zn2 78.91(12) . . ?
O4 Zn4 O4 91.80(16) 71_554 37 ?
O4 Zn4 O4 91.80(16) 71_554 . ?
O4 Zn4 O4 91.80(16) 37 . ?
O4 Zn4 O7 85.55(16) 71_554 71_554 ?
O4 Zn4 O7 175.82(18) 37 71_554 ?
O4 Zn4 O7 91.52(18) . 71_554 ?
O4 Zn4 O7 91.51(18) 71_554 37 ?
O4 Zn4 O7 85.55(16) 37 37 ?
O4 Zn4 O7 175.82(18) . 37 ?
O7 Zn4 O7 91.28(17) 71_554 37 ?
O4 Zn4 O7 175.82(18) 71_554 . ?
O4 Zn4 O7 91.52(18) 37 . ?
O4 Zn4 O7 85.55(16) . . ?
O7 Zn4 O7 91.28(17) 71_554 . ?
O7 Zn4 O7 91.28(17) 37 . ?
O3 Zn3 O3 115.82(8) . 37 ?
O3 Zn3 O3 115.82(8) . 71_554 ?
O3 Zn3 O3 115.82(8) 37 71_554 ?
O3 Zn3 O8 101.97(12) . . ?
O3 Zn3 O8 101.97(12) 37 . ?
O3 Zn3 O8 101.97(12) 71_554 . ?
O13 Zn7 O13 119.24(3) 37 . ?
O13 Zn7 O13 119.24(3) 37 71_554 ?
O13 Zn7 O13 119.24(3) . 71_554 ?
O13 Zn7 O19 95.04(10) 37 . ?
O13 Zn7 O19 95.04(10) . . ?
O13 Zn7 O19 95.04(10) 71_554 . ?
C15 O13 Zn7 121.3(3) . . ?
C30 O11 Zn5 127.0(3) . . ?
C26 C27 C28 113.3(6) . . ?
C26 C27 H27 123.4 . . ?
C28 C27 H27 123.4 . . ?
O11 C30 O12 125.3(4) . . ?
O11 C30 C20 117.3(4) . . ?
O12 C30 C20 117.3(4) . . ?
C27 C28 C29 107.9(4) . . ?
C27 C28 C29 107.9(4) . 99 ?
C29 C28 C29 109.0(5) . 99 ?
C27 C28 H28 110.7 . . ?
C29 C28 H28 110.7 . . ?
C29 C28 H28 110.7 99 . ?
O16 C22 N2 122.3(4) . . ?
O16 C22 C29 127.3(4) . . ?
N2 C22 C29 110.4(4) . . ?
O15 C23 N2 124.4(4) . . ?
O15 C23 C24 127.7(4) . . ?
N2 C23 C24 107.9(4) . . ?
C21 C20 C19 118.6(4) . . ?
C21 C20 C30 121.8(4) . . ?
C19 C20 C30 119.5(4) . . ?
C9 N1 C12 110.4(4) . . ?
C9 N1 C6 125.4(4) . . ?
C12 N1 C6 124.2(4) . . ?
C22 C29 C24 106.0(4) . . ?
C22 C29 C28 112.6(4) . . ?
C24 C29 C28 110.1(4) . . ?
C22 C29 H29 109.3 . . ?
C24 C29 H29 109.3 . . ?
C28 C29 H29 109.3 . . ?
C22 N2 C23 111.3(4) . . ?
C22 N2 C18 123.8(4) . . ?
C23 N2 C18 124.9(4) . . ?
O6 C12 N1 120.6(5) . . ?
O6 C12 C11 128.7(5) . . ?
N1 C12 C11 110.7(4) . . ?
C17 C16 C21 119.2(4) . . ?
C17 C16 C15 120.6(4) . . ?
C21 C16 C15 120.2(4) . . ?
O14 C15 O13 122.7(4) . . ?
O14 C15 C16 120.7(4) . . ?
O13 C15 C16 116.5(4) . . ?
C23 C24 C29 104.4(4) . . ?
C23 C24 C25 111.3(4) . . ?
C29 C24 C25 108.6(4) . . ?
C23 C24 H24 110.8 . . ?
C29 C24 H24 110.8 . . ?
C25 C24 H24 110.8 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C18 C17 120.7(4) . . ?
C19 C18 N2 118.5(4) . . ?
C17 C18 N2 120.8(4) . . ?
C27 C26 C25 114.8(6) . . ?
C27 C26 H26 122.6 . . ?
C25 C26 H26 122.6 . . ?
C8 O3 Zn3 121.9(4) . . ?
C26 C25 C24 108.2(3) . 99 ?
C26 C25 C24 108.2(3) . . ?
C24 C25 C24 106.6(5) 99 . ?
C26 C25 H25 111.2 . . ?
C24 C25 H25 111.2 99 . ?
C24 C25 H25 111.2 . . ?
C12 C11 C13 112.3(4) . . ?
C12 C11 C10 105.4(4) . . ?
C13 C11 C10 108.0(4) . . ?
C12 C11 H11 110.3 . . ?
C13 C11 H11 110.3 . . ?
C10 C11 H11 110.3 . . ?
C8 O4 Zn4 145.2(4) . . ?
C1 O2 Zn2 127.4(4) . . ?
C16 C17 C18 120.3(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C9 C10 C13 110.9(4) . 88 ?
C9 C10 C11 103.9(4) . . ?
C13 C10 C11 110.7(4) 88 . ?
C9 C10 H10 110.4 . . ?
C13 C10 H10 110.4 88 . ?
C11 C10 H10 110.4 . . ?
O4 C8 O3 125.3(5) . . ?
O4 C8 C4 119.4(5) . . ?
O3 C8 C4 115.4(5) . . ?
C5 C6 C7 122.5(4) . . ?
C5 C6 N1 119.0(4) . . ?
C7 C6 N1 118.5(4) . . ?
C20 C21 C16 121.3(4) . . ?
C20 C21 H21 119.4 . . ?
C16 C21 H21 119.4 . . ?
C14 C14 C13 114.6(2) 88 . ?
C14 C14 H14 122.7 88 . ?
C13 C14 H14 122.7 . . ?
C3 C2 C7 119.6(4) . . ?
C3 C2 C1 120.7(4) . . ?
C7 C2 C1 119.7(4) . . ?
O5 C9 N1 122.1(5) . . ?
O5 C9 C10 128.4(5) . . ?
N1 C9 C10 109.5(4) . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C10 C13 C14 107.8(4) 88 . ?
C10 C13 C11 108.3(4) 88 . ?
C14 C13 C11 107.1(4) . . ?
C10 C13 H13 111.2 88 . ?
C14 C13 H13 111.2 . . ?
C11 C13 H13 111.2 . . ?
C2 C3 C4 121.6(5) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C6 C7 C2 118.5(4) . . ?
C6 C7 H7 120.8 . . ?
C2 C7 H7 120.8 . . ?
O2 C1 O1 124.9(5) . . ?
O2 C1 C2 118.5(5) . . ?
O1 C1 C2 116.6(4) . . ?
C3 C4 C5 118.7(5) . . ?
C3 C4 C8 122.5(5) . . ?
C5 C4 C8 118.8(4) . . ?
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
O1 C1 1.261(6) . ?
O1 Zn1 2.014(4) . ?
O12 C30 1.269(5) . ?
O12 Zn6 2.054(3) . ?
Zn5 O11 2.041(3) 75 ?
Zn5 O11 2.041(3) 28_554 ?
Zn5 O11 2.041(3) 50_554 ?
Zn5 O11 2.041(3) . ?
Zn5 O18 2.066(9) . ?
Zn5 Zn6 2.9794(13) . ?
Zn2 O10 1.977(8) . ?
Zn2 O2 2.049(3) . ?
Zn2 O2 2.049(3) 99 ?
Zn2 O2 2.049(3) 103_565 ?
Zn2 O2 2.049(3) 5_565 ?
Zn2 Zn1 2.9923(13) . ?
Zn6 O17 1.997(8) . ?
Zn6 O12 2.054(3) 75 ?
Zn6 O12 2.054(3) 28_554 ?
Zn6 O12 2.054(3) 50_554 ?
Zn1 O9 1.976(7) . ?
Zn1 O1 2.014(4) 103_565 ?
Zn1 O1 2.014(4) 99 ?
Zn1 O1 2.014(4) 5_565 ?
Zn4 O4 2.073(4) 71_554 ?
Zn4 O4 2.073(4) 37 ?
Zn4 O4 2.074(4) . ?
Zn4 O7 2.114(4) 71_554 ?
Zn4 O7 2.114(4) 37 ?
Zn4 O7 2.114(4) . ?
Zn3 O3 1.935(4) . ?
Zn3 O3 1.935(4) 37 ?
Zn3 O3 1.935(4) 71_554 ?
Zn3 O8 2.001(7) . ?
Zn7 O13 1.936(3) 37 ?
Zn7 O13 1.936(3) . ?
Zn7 O13 1.936(3) 71_554 ?
Zn7 O19 2.073(7) . ?
O13 C15 1.290(5) . ?
O11 C30 1.262(5) . ?
C27 C26 1.343(9) . ?
C27 C28 1.492(9) . ?
C27 H27 0.9300 . ?
C30 C20 1.507(6) . ?
C28 C29 1.532(6) . ?
C28 C29 1.533(6) 99 ?
C28 H28 0.9800 . ?
C22 O16 1.239(5) . ?
C22 N2 1.391(5) . ?
C22 C29 1.443(6) . ?
C23 O15 1.208(5) . ?
C23 N2 1.401(5) . ?
C23 C24 1.512(6) . ?
C20 C21 1.374(6) . ?
C20 C19 1.408(6) . ?
N1 C9 1.402(6) . ?
N1 C12 1.409(6) . ?
N1 C6 1.452(6) . ?
O14 C15 1.251(5) . ?
C29 C24 1.530(6) . ?
C29 H29 0.9800 . ?
N2 C18 1.437(5) . ?
C12 O6 1.249(5) . ?
C12 C11 1.427(7) . ?
C16 C17 1.366(5) . ?
C16 C21 1.409(5) . ?
C16 C15 1.502(6) . ?
C24 C25 1.564(5) . ?
C24 H24 0.9800 . ?
C19 C18 1.380(6) . ?
C19 H19 0.9300 . ?
C18 C17 1.386(5) . ?
C26 C25 1.488(8) . ?
C26 H26 0.9300 . ?
O5 C9 1.223(5) . ?
O3 C8 1.259(6) . ?
C25 C24 1.564(5) 99 ?
C25 H25 0.9800 . ?
C11 C13 1.557(6) . ?
C11 C10 1.572(7) . ?
C11 H11 0.9800 . ?
O4 C8 1.251(6) . ?
O2 C1 1.250(6) . ?
C17 H17 0.9300 . ?
C10 C9 1.478(7) . ?
C10 C13 1.518(6) 88 ?
C10 H10 0.9800 . ?
C8 C4 1.500(7) . ?
C6 C5 1.344(6) . ?
C6 C7 1.378(6) . ?
C21 H21 0.9300 . ?
C14 C14 1.317(9) 88 ?
C14 C13 1.528(6) . ?
C14 H14 0.9300 . ?
C2 C3 1.363(6) . ?
C2 C7 1.400(6) . ?
C2 C1 1.507(6) . ?
C5 C4 1.417(7) . ?
C5 H5 0.9300 . ?
C13 C10 1.518(6) 88 ?
C13 H13 0.9800 . ?
C3 C4 1.374(6) . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
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 -0.030 -0.008 -0.008 130240 34328 ' '
