#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:10:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179097 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/59/4305937.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_4305937
loop_
_publ_author_name
'Ming Xue'
'Shengqian Ma'
'Zhao Jin'
'Roxanna M. Schaffino'
'Guang-Shan Zhu'
'Emil B. Lobkovsky'
'Shi-Lun Qiu'
'Banglin Chen'
_publ_section_title
;
Robust Metal-Organic Framework Enforced by Triple-Framework
Interpenetration Exhibiting High H2 Storage Density
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6825
_journal_page_last               6828
_journal_paper_doi               10.1021/ic800854y
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C32 H20 N6 O8 Zn2'
_chemical_formula_weight         747.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_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
_cell_angle_alpha                106.657(2)
_cell_angle_beta                 105.864(2)
_cell_angle_gamma                91.854(2)
_cell_formula_units_Z            1
_cell_length_a                   7.7567(3)
_cell_length_b                   10.3763(4)
_cell_length_c                   13.0585(5)
_cell_measurement_reflns_used    7488
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     961.56(7)
_computing_cell_refinement       'Bruker SAINT+'
_computing_data_collection       'Bruker APEX2'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Bruker X8 APEX II diffractometer'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22574
_diffrn_reflns_theta_full        34.40
_diffrn_reflns_theta_max         34.40
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.298
_exptl_absorpt_correction_T_max  0.9621
_exptl_absorpt_correction_T_min  0.7814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             378
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.511(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         12213
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.708
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1045
_reflns_number_gt                9859
_reflns_number_total             12213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800854y-file001_2.cif
_cod_data_source_block           1a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        961.56(6)
_cod_database_code               4305937
loop_
_symmetry_equiv_pos_as_xyz
'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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.30874(2) 0.601126(18) 0.690108(16) 0.01759(7) Uani 1 1 d . . .
Zn2 Zn 0.65013(2) 0.779930(18) 0.806905(16) 0.01741(8) Uani 1 1 d . . .
O1 O 0.2947(3) 0.5983(2) 0.84109(16) 0.0354(6) Uani 1 1 d . . .
O2 O 0.5454(3) 0.7390(3) 0.92042(16) 0.0403(7) Uani 1 1 d . . .
O3 O 0.6716(3) 0.7851(2) 1.65454(17) 0.0350(7) Uani 1 1 d . . .
O4 O 0.4110(3) 0.6461(2) 1.57179(17) 0.0358(7) Uani 1 1 d . . .
O5 O 0.7380(3) 0.5923(2) 0.77758(17) 0.0298(6) Uani 1 1 d . . .
O6 O 0.4774(3) 0.4589(2) 0.69673(19) 0.0359(6) Uani 1 1 d . . .
O7 O 1.2218(3) -0.2167(2) 0.7176(2) 0.0339(7) Uani 1 1 d . . .
O8 O 1.4809(3) -0.0775(2) 0.8011(2) 0.0396(7) Uani 1 1 d . . .
N1 N 0.8725(3) 0.8975(2) 0.91978(19) 0.0220(6) Uani 1 1 d . . .
N2 N 1.4954(6) 1.0694(4) 1.1743(3) 0.0256(9) Uiso 0.502(2) 1 d PD A 1
N3 N 1.6397(5) 1.1320(4) 1.2594(3) 0.0232(9) Uiso 0.502(2) 1 d PD A 1
N4 N 1.4797(6) 1.3312(5) 1.2913(4) 0.0304(10) Uiso 0.502(2) 1 d PD A 1
N5 N 1.3345(7) 1.2649(5) 1.2088(4) 0.0418(13) Uiso 0.502(2) 1 d PD A 1
N2' N 1.4979(6) 1.1212(4) 1.1361(4) 0.0306(10) Uiso 0.498(2) 1 d PD A 2
N3' N 1.6418(7) 1.1975(6) 1.2140(5) 0.0481(14) Uiso 0.498(2) 1 d PD A 2
N4' N 1.4514(9) 1.2901(7) 1.3397(5) 0.0508(17) Uiso 0.498(2) 1 d PD A 2
N5' N 1.3057(6) 1.2216(5) 1.2634(4) 0.0256(9) Uiso 0.498(2) 1 d PD A 2
N6 N 2.0833(3) 1.4872(3) 1.5737(2) 0.0263(7) Uani 1 1 d . . .
C1 C 0.4179(4) 0.6618(3) 0.9274(2) 0.0279(8) Uani 1 1 d . . .
C2 C 0.4162(5) 0.6496(3) 1.0352(2) 0.0360(9) Uani 1 1 d . . .
C3 C 0.5229(7) 0.7343(6) 1.1325(3) 0.0751(16) Uani 1 1 d . . .
H3A H 0.5978 0.8019 1.1235 0.090 Uiso 1 1 calc R . .
C4 C 0.5452(7) 0.7425(6) 1.2422(4) 0.087(2) Uani 1 1 d . . .
H4A H 0.6312 0.8082 1.3023 0.105 Uiso 1 1 calc R . .
C5 C 0.4346(6) 0.6493(5) 1.2595(3) 0.0570(14) Uani 1 1 d . . .
C6 C 0.3274(5) 0.5672(4) 1.1641(2) 0.0563(9) Uani 1 1 d . . .
H6A H 0.2472 0.5002 1.1698 0.068 Uiso 1 1 calc R . .
C7 C 0.3182(4) 0.5675(3) 1.0558(2) 0.0500(9) Uani 1 1 d . . .
H7A H 0.2335 0.5023 0.9946 0.060 Uiso 1 1 calc R . .
C8 C 0.4248(5) 0.6392(5) 1.3674(3) 0.0480(11) Uani 1 1 d . . .
H8A H 0.3369 0.5769 1.3719 0.058 Uiso 1 1 calc R . .
C9 C 0.5429(5) 0.7200(4) 1.4575(3) 0.0447(11) Uani 1 1 d . . .
H9A H 0.6302 0.7806 1.4504 0.054 Uiso 1 1 calc R . .
C10 C 0.5416(4) 0.7178(4) 1.5732(3) 0.0314(9) Uani 1 1 d . . .
C11 C 0.6521(4) 0.4848(3) 0.7376(2) 0.0254(7) Uani 1 1 d . . .
C12 C 0.7468(4) 0.3600(3) 0.7321(3) 0.0349(9) Uani 1 1 d . . .
C13 C 0.6621(3) 0.2327(3) 0.6969(3) 0.0409(8) Uani 1 1 d . . .
H13A H 0.5340 0.2177 0.6712 0.049 Uiso 1 1 calc R . .
C14 C 0.7610(4) 0.1223(3) 0.6978(3) 0.0399(7) Uani 1 1 d . . .
H14A H 0.6932 0.0351 0.6698 0.048 Uiso 1 1 calc R . .
C15 C 0.9427(4) 0.1261(4) 0.7342(3) 0.0411(9) Uani 1 1 d . . .
C16 C 1.0312(5) 0.2588(4) 0.7739(3) 0.0501(12) Uani 1 1 d . . .
H16A H 1.1592 0.2751 0.8013 0.060 Uiso 1 1 calc R . .
C17 C 0.9283(5) 0.3658(4) 0.7724(3) 0.0473(11) Uani 1 1 d . . .
H17A H 0.9934 0.4540 0.8035 0.057 Uiso 1 1 calc R . .
C18 C 1.0309(4) 0.0064(3) 0.7271(3) 0.0350(9) Uani 1 1 d . . .
H18A H 0.9631 -0.0807 0.6998 0.042 Uiso 1 1 calc R . .
C19 C 1.2161(5) 0.0205(4) 0.7608(3) 0.0352(9) Uani 1 1 d . . .
H19A H 1.2804 0.1085 0.7847 0.042 Uiso 1 1 calc R . .
C20 C 1.3165(4) -0.0950(3) 0.7610(3) 0.0271(8) Uani 1 1 d . . .
C21 C 1.0361(3) 0.8619(3) 0.9204(2) 0.0284(8) Uani 1 1 d . . .
H21A H 1.0481 0.7842 0.8641 0.034 Uiso 1 1 calc R . .
C22 C 1.1875(4) 0.9358(3) 1.0013(3) 0.0361(9) Uani 1 1 d . . .
H22A H 1.3032 0.9112 0.9980 0.043 Uiso 1 1 calc R A .
C23 C 1.1741(5) 1.0471(4) 1.0887(3) 0.0613(14) Uani 1 1 d . A .
C24 C 1.0080(12) 1.0446(9) 1.1115(7) 0.058(2) Uiso 0.453(4) 1 d P A 1
H24A H 0.9969 1.0923 1.1828 0.069 Uiso 0.453(4) 1 calc PR A 1
C25 C 0.8575(8) 0.9679(6) 1.0235(5) 0.0304(13) Uiso 0.453(4) 1 d P A 1
H25A H 0.7427 0.9646 1.0361 0.037 Uiso 0.453(4) 1 calc PR A 1
C24' C 1.0170(9) 1.1049(7) 1.0563(5) 0.0497(18) Uiso 0.547(4) 1 d P A 2
H24B H 1.0140 1.2002 1.0775 0.060 Uiso 0.547(4) 1 calc PR A 2
C25' C 0.8603(6) 1.0113(5) 0.9890(4) 0.0168(9) Uiso 0.547(4) 1 d P A 2
H25B H 0.7450 1.0333 0.9955 0.020 Uiso 0.547(4) 1 calc PR A 2
C26 C 1.3491(7) 1.1549(6) 1.1445(5) 0.0316(12) Uiso 0.502(2) 1 d PD A 1
C27 C 1.6226(6) 1.2819(5) 1.2984(4) 0.0205(9) Uiso 0.502(2) 1 d PD A 1
C26' C 1.3331(7) 1.1264(6) 1.1785(5) 0.0236(12) Uiso 0.498(2) 1 d PD A 2
C27' C 1.6118(9) 1.2523(7) 1.3366(5) 0.0298(14) Uiso 0.498(2) 1 d PD A 2
C28 C 1.7790(4) 1.3343(4) 1.4181(3) 0.0473(12) Uani 1 1 d . . .
C29 C 1.9493(6) 1.2842(5) 1.4244(4) 0.0093(9) Uiso 0.468(5) 1 d P A 1
H29A H 1.9658 1.2103 1.3665 0.011 Uiso 0.468(5) 1 calc PR A 1
C30 C 2.0904(9) 1.3502(7) 1.5206(5) 0.0334(16) Uiso 0.468(5) 1 d P A 1
H30A H 2.1872 1.3040 1.5489 0.040 Uiso 0.468(5) 1 calc PR A 1
C29' C 1.9630(6) 1.3091(5) 1.4014(4) 0.0210(10) Uiso 0.532(5) 1 d P A 2
H29B H 1.9762 1.2476 1.3352 0.025 Uiso 0.532(5) 1 calc PR A 2
C30' C 2.1059(6) 1.3797(5) 1.4867(4) 0.0174(10) Uiso 0.532(5) 1 d P A 2
H30B H 2.2237 1.3563 1.4878 0.021 Uiso 0.532(5) 1 calc PR A 2
C31 C 1.9181(5) 1.5179(4) 1.5661(3) 0.0364(10) Uani 1 1 d . A .
H31A H 1.9061 1.5991 1.6191 0.044 Uiso 1 1 calc R . .
C32 C 1.7628(4) 1.4465(4) 1.4912(3) 0.0440(12) Uani 1 1 d . A .
H32A H 1.6484 1.4762 1.4916 0.053 Uiso 1 1 calc R . .
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
O7 Zn1 O6 159.77(8) 1_465 . ?
O7 Zn1 O1 89.42(10) 1_465 . ?
O6 Zn1 O1 87.16(10) . . ?
O7 Zn1 N6 99.68(10) 1_465 1_344 ?
O6 Zn1 N6 100.37(10) . 1_344 ?
O1 Zn1 N6 107.38(10) . 1_344 ?
O7 Zn1 O4 87.51(11) 1_465 1_554 ?
O6 Zn1 O4 88.59(10) . 1_554 ?
O1 Zn1 O4 159.04(8) . 1_554 ?
N6 Zn1 O4 93.57(10) 1_344 1_554 ?
O7 Zn1 Zn2 78.67(6) 1_465 . ?
O6 Zn1 Zn2 81.26(5) . . ?
O1 Zn1 Zn2 87.53(6) . . ?
N6 Zn1 Zn2 165.03(8) 1_344 . ?
O4 Zn1 Zn2 71.54(6) 1_554 . ?
O2 Zn2 O8 86.82(11) . 1_465 ?
O2 Zn2 N1 95.50(9) . . ?
O8 Zn2 N1 99.00(9) 1_465 . ?
O2 Zn2 O5 88.84(10) . . ?
O8 Zn2 O5 159.45(8) 1_465 . ?
N1 Zn2 O5 101.41(8) . . ?
O2 Zn2 O3 159.82(8) . 1_554 ?
O8 Zn2 O3 88.06(11) 1_465 1_554 ?
N1 Zn2 O3 104.58(10) . 1_554 ?
O5 Zn2 O3 89.14(10) . 1_554 ?
O2 Zn2 Zn1 70.91(5) . . ?
O8 Zn2 Zn1 81.26(7) 1_465 . ?
N1 Zn2 Zn1 166.40(8) . . ?
O5 Zn2 Zn1 78.34(5) . . ?
O3 Zn2 Zn1 89.02(6) 1_554 . ?
C1 O1 Zn1 120.0(2) . . ?
C1 O2 Zn2 141.01(18) . . ?
C10 O3 Zn2 113.5(2) . 1_556 ?
C10 O4 Zn1 136.2(2) . 1_556 ?
C11 O5 Zn2 128.8(2) . . ?
C11 O6 Zn1 124.27(18) . . ?
C20 O7 Zn1 129.2(2) . 1_645 ?
C20 O8 Zn2 127.6(2) . 1_645 ?
C25' N1 C21 118.5(3) . . ?
C25' N1 C25 31.3(3) . . ?
C21 N1 C25 114.6(3) . . ?
C25' N1 Zn2 121.1(2) . . ?
C21 N1 Zn2 120.36(18) . . ?
C25 N1 Zn2 117.2(3) . . ?
N3 N2 C26 116.2(4) . . ?
N2 N3 C27 109.4(4) . . ?
C27 N4 N5 118.4(5) . . ?
C26 N5 N4 118.3(5) . . ?
N3' N2' C26' 111.6(4) . . ?
N2' N3' C27' 113.2(5) . . ?
N5' N4' C27' 120.2(6) . . ?
N4' N5' C26' 115.4(5) . . ?
C31 N6 C30' 117.0(3) . . ?
C31 N6 C30 113.4(4) . . ?
C30' N6 C30 26.4(3) . . ?
C31 N6 Zn1 124.3(2) . 1_766 ?
C30' N6 Zn1 118.1(2) . 1_766 ?
C30 N6 Zn1 119.3(3) . 1_766 ?
O1 C1 O2 119.8(3) . . ?
O1 C1 C2 119.9(3) . . ?
O2 C1 C2 120.3(2) . . ?
C7 C2 C3 108.9(3) . . ?
C7 C2 C1 128.7(3) . . ?
C3 C2 C1 122.4(4) . . ?
C2 C3 C4 132.9(5) . . ?
C3 C4 C5 115.6(4) . . ?
C6 C5 C4 111.8(3) . . ?
C6 C5 C8 121.3(4) . . ?
C4 C5 C8 126.9(3) . . ?
C5 C6 C7 127.5(3) . . ?
C2 C7 C6 123.4(3) . . ?
C9 C8 C5 117.1(4) . . ?
C8 C9 C10 120.7(4) . . ?
O4 C10 O3 129.6(3) . . ?
O4 C10 C9 113.3(3) . . ?
O3 C10 C9 117.1(3) . . ?
O5 C11 O6 127.2(3) . . ?
O5 C11 C12 119.3(2) . . ?
O6 C11 C12 113.6(2) . . ?
C13 C12 C17 112.7(3) . . ?
C13 C12 C11 124.5(3) . . ?
C17 C12 C11 122.5(3) . . ?
C12 C13 C14 120.7(2) . . ?
C15 C14 C13 127.1(3) . . ?
C14 C15 C16 112.4(3) . . ?
C14 C15 C18 122.6(3) . . ?
C16 C15 C18 124.9(2) . . ?
C17 C16 C15 118.8(3) . . ?
C12 C17 C16 128.1(4) . . ?
C19 C18 C15 118.3(3) . . ?
C18 C19 C20 122.0(3) . . ?
O8 C20 O7 123.0(3) . . ?
O8 C20 C19 120.1(3) . . ?
O7 C20 C19 116.9(3) . . ?
N1 C21 C22 120.9(3) . . ?
C21 C22 C23 121.0(3) . . ?
C24' C23 C24 46.2(5) . . ?
C24' C23 C22 110.9(4) . . ?
C24 C23 C22 114.5(4) . . ?
C24' C23 C26' 121.4(5) . . ?
C24 C23 C26' 118.3(5) . . ?
C22 C23 C26' 122.5(4) . . ?
C24' C23 C26 113.0(5) . . ?
C24 C23 C26 131.0(5) . . ?
C22 C23 C26 114.6(4) . . ?
C26' C23 C26 23.6(3) . . ?
C23 C24 C25 116.9(7) . . ?
N1 C25 C24 121.9(6) . . ?
C23 C24' C25' 115.5(6) . . ?
N1 C25' C24' 121.3(5) . . ?
N5 C26 N2 123.4(5) . . ?
N5 C26 C23 117.0(5) . . ?
N2 C26 C23 102.6(4) . . ?
N4 C27 N3 125.2(4) . . ?
N4 C27 C28 117.5(4) . . ?
N3 C27 C28 102.5(3) . . ?
N5' C26' C23 118.0(5) . . ?
N5' C26' N2' 127.3(4) . . ?
C23 C26' N2' 110.3(4) . . ?
N4' C27' C28 120.8(6) . . ?
N4' C27' N3' 116.6(6) . . ?
C28 C27' N3' 109.6(5) . . ?
C32 C28 C29 121.3(3) . . ?
C32 C28 C27' 117.9(4) . . ?
C29 C28 C27' 120.4(4) . . ?
C32 C28 C29' 119.5(3) . . ?
C29 C28 C29' 18.3(3) . . ?
C27' C28 C29' 121.1(4) . . ?
C32 C28 C27 117.8(3) . . ?
C29 C28 C27 117.6(4) . . ?
C27' C28 C27 24.6(3) . . ?
C29' C28 C27 110.0(4) . . ?
C30 C29 C28 116.1(5) . . ?
C29 C30 N6 117.3(5) . . ?
C30' C29' C28 115.6(4) . . ?
C29' C30' N6 120.9(4) . . ?
N6 C31 C32 127.3(3) . . ?
C28 C32 C31 116.5(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
Zn1 O7 1.995(2) 1_465 ?
Zn1 O6 2.008(2) . ?
Zn1 O1 2.013(2) . ?
Zn1 N6 2.037(2) 1_344 ?
Zn1 O4 2.072(2) 1_554 ?
Zn1 Zn2 2.9381(2) . ?
Zn2 O2 2.008(2) . ?
Zn2 O8 2.013(2) 1_465 ?
Zn2 N1 2.020(2) . ?
Zn2 O5 2.050(2) . ?
Zn2 O3 2.057(2) 1_554 ?
O1 C1 1.250(3) . ?
O2 C1 1.292(4) . ?
O3 C10 1.255(4) . ?
O3 Zn2 2.057(2) 1_556 ?
O4 C10 1.230(4) . ?
O4 Zn1 2.072(2) 1_556 ?
O5 C11 1.178(3) . ?
O6 C11 1.301(3) . ?
O7 C20 1.326(4) . ?
O7 Zn1 1.995(2) 1_645 ?
O8 C20 1.224(4) . ?
O8 Zn2 2.013(2) 1_645 ?
N1 C25' 1.290(5) . ?
N1 C21 1.331(4) . ?
N1 C25 1.380(7) . ?
N2 N3 1.330(5) . ?
N2 C26 1.499(7) . ?
N3 C27 1.514(6) . ?
N4 C27 1.228(6) . ?
N4 N5 1.328(6) . ?
N5 C26 1.237(8) . ?
N2' N3' 1.330(6) . ?
N2' C26' 1.522(7) . ?
N3' C27' 1.623(9) . ?
N4' N5' 1.304(7) . ?
N4' C27' 1.324(9) . ?
N5' C26' 1.329(7) . ?
N6 C31 1.315(4) . ?
N6 C30' 1.400(5) . ?
N6 C30 1.402(7) . ?
N6 Zn1 2.037(2) 1_766 ?
C1 C2 1.453(5) . ?
C2 C7 1.255(5) . ?
C2 C3 1.345(5) . ?
C3 C4 1.372(6) . ?
C4 C5 1.379(6) . ?
C5 C6 1.323(5) . ?
C5 C8 1.464(5) . ?
C6 C7 1.397(4) . ?
C8 C9 1.313(5) . ?
C9 C10 1.520(5) . ?
C11 C12 1.503(4) . ?
C12 C13 1.349(4) . ?
C12 C17 1.354(5) . ?
C13 C14 1.400(4) . ?
C14 C15 1.354(4) . ?
C15 C16 1.403(4) . ?
C15 C18 1.430(5) . ?
C16 C17 1.390(6) . ?
C18 C19 1.371(5) . ?
C19 C20 1.451(5) . ?
C21 C22 1.372(4) . ?
C22 C23 1.401(5) . ?
C23 C24' 1.391(8) . ?
C23 C24 1.400(10) . ?
C23 C26' 1.471(6) . ?
C23 C26 1.588(6) . ?
C24 C25 1.414(10) . ?
C24' C25' 1.429(7) . ?
C27 C28 1.626(5) . ?
C27' C28 1.480(7) . ?
C28 C32 1.312(5) . ?
C28 C29 1.425(6) . ?
C28 C29' 1.521(6) . ?
C29 C30 1.397(7) . ?
C29' C30' 1.345(6) . ?
C31 C32 1.356(4) . ?
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
1 -0.063 -0.299 0.252 273.2 65.7
