#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/20/4342090.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_4342090
loop_
_publ_author_name
'Duan, Jingui'
'Higuchi, Masakazu'
'Kitagawa, Susumu'
_publ_section_title
;
 Predesign and systematic synthesis of 11 highly porous coordination
 polymers with unprecedented topology.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1645
_journal_page_last               1649
_journal_paper_doi               10.1021/ic502643m
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C39 H26 N O15 Zn4'
_chemical_formula_weight         1010.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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            4
_cell_length_a                   27.474(5)
_cell_length_b                   27.701(5)
_cell_length_c                   10.377(2)
_cell_measurement_temperature    223(2)
_cell_volume                     7897(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            39359
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.236
_exptl_absorpt_correction_T_max  0.8658
_exptl_absorpt_correction_T_min  0.8362
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    0.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       0.0020(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constor
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         7299
_refine_ls_number_restraints     581
_refine_ls_restrained_S_all      1.175
_refine_ls_R_factor_all          0.1217
_refine_ls_R_factor_gt           0.1105
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2600P)²+1.9990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3408
_refine_ls_wR_factor_ref         0.3578
_reflns_number_gt                5921
_reflns_number_total             7299
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic502643m_si_006.cif
_cod_data_source_block           Id
_cod_depositor_comments
'Adding full bibliography for 4342086--4342096.cif.'
_cod_original_sg_symbol_Hall     -P22n
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               4342090
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'x-1/2, -y-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3423(2) 0.4021(2) 0.5000 0.075(2) Uani 1 2 d SDU
C2 C 0.3892(2) 0.4343(2) 0.5000 0.086(3) Uani 1 2 d SRDU
C3 C 0.3878(2) 0.4841(2) 0.5000 0.096(3) Uani 1 2 d SRDU
H3 H 0.3577 0.5002 0.5000 0.116 Uiso 1 2 calc SR
C4 C 0.4309(2) 0.5105(2) 0.5000 0.112(3) Uani 1 2 d SRDU
H4 H 0.4298 0.5444 0.5000 0.135 Uiso 1 2 calc SR
C5 C 0.4752(2) 0.4871(2) 0.5000 0.106(3) Uani 1 2 d SRDU
C6 C 0.4765(2) 0.4372(2) 0.5000 0.102(3) Uani 1 2 d SRDU
H6 H 0.5066 0.4211 0.5000 0.123 Uiso 1 2 calc SR
C7 C 0.4335(2) 0.4108(2) 0.5000 0.093(3) Uani 1 2 d SRDU
H7 H 0.4346 0.3769 0.5000 0.111 Uiso 1 2 calc SR
C8 C 0.2006(2) 0.4093(2) 0.2423(6) 0.0367(12) Uani 1 1 d U
C9 C 0.1962(3) 0.4108(3) 0.0000 0.0347(17) Uani 1 2 d SU
H9 H 0.1877 0.3779 0.0000 0.042 Uiso 1 2 calc SR
C10 C 0.2030(2) 0.4369(2) 0.1179(6) 0.0344(12) Uani 1 1 d U
C11 C 0.2154(2) 0.4859(2) 0.1184(7) 0.0407(13) Uani 1 1 d U
H11 H 0.2190 0.5026 0.1968 0.049 Uiso 1 1 calc R
C12 C 0.2224(4) 0.5100(3) 0.0000 0.0450(18) Uani 1 2 d SU
C13 C 0.2351(4) 0.5623(4) 0.0000 0.057(2) Uani 1 2 d SU
C14 C 0.2483(4) 0.5856(3) 0.1034(10) 0.107(3) Uani 1 1 d U
H14 H 0.2475 0.5685 0.1816 0.128 Uiso 1 1 calc R
C15 C 0.2629(4) 0.6315(3) 0.1083(10) 0.098(3) Uani 1 1 d RU
H15 H 0.2712 0.6449 0.1887 0.118 Uiso 1 1 calc R
C16 C 0.2664(4) 0.6600(4) 0.0000 0.056(2) Uani 1 2 d SU
C17 C 0.2805(4) 0.7110(3) 0.0000 0.0487(19) Uani 1 2 d SU
C18 C 0.3043(3) 0.2803(3) 0.2395(8) 0.0584(16) Uani 1 1 d U
C19 C 0.3056(3) 0.2765(4) 0.0000 0.0432(19) Uani 1 2 d SU
H19 H 0.2734 0.2879 0.0000 0.052 Uiso 1 2 calc SR
C20 C 0.3286(2) 0.2683(3) 0.1192(7) 0.0475(14) Uani 1 1 d U
C21 C 0.3781(2) 0.2549(3) 0.1132(8) 0.0534(15) Uani 1 1 d U
H21 H 0.3954 0.2511 0.1906 0.064 Uiso 1 1 calc R
C22 C 0.4016(3) 0.2472(4) 0.0000 0.053(2) Uani 1 2 d SU
C23 C 0.4558(4) 0.2338(4) 0.0000 0.063(2) Uani 1 2 d SU
C24 C 0.4804(3) 0.2329(3) 0.1247(9) 0.105(3) Uani 1 1 d U
H24 H 0.4651 0.2398 0.2036 0.126 Uiso 1 1 calc R
C25 C 0.5308(3) 0.2204(3) 0.1117(9) 0.112(3) Uani 1 1 d RU
H25 H 0.5489 0.2182 0.1882 0.135 Uiso 1 1 calc R
C26 C 0.5551(4) 0.2115(4) 0.0000 0.066(2) Uani 1 2 d SU
C27 C 0.6071(3) 0.2017(3) 0.0000 0.0459(19) Uani 1 2 d SU
C28 C 0.3458(3) 0.0854(3) 0.0000 0.61(4) Uani 1 2 d SRU
H28A H 0.3526 0.1133 -0.0534 0.911 Uiso 0.50 1 calc PR
H28B H 0.3629 0.0576 -0.0340 0.911 Uiso 0.50 1 calc PR
H28C H 0.3566 0.0916 0.0874 0.911 Uiso 0.50 1 calc PR
C29 C 0.2722(3) 0.1182(3) 0.0000 0.61(4) Uani 1 2 d SRU
H29A H 0.2690 0.1300 0.0876 0.915 Uiso 0.50 1 calc PR
H29B H 0.2402 0.1116 -0.0353 0.915 Uiso 0.50 1 calc PR
H29C H 0.2884 0.1424 -0.0523 0.915 Uiso 0.50 1 calc PR
N1 N 0.2990(3) 0.0769(3) 0.0000 0.61(3) Uani 1 2 d SRU
H1A H 0.2912 0.0591 0.0709 0.728 Uiso 0.50 1 calc PR
H1B H 0.2912 0.0591 -0.0709 0.728 Uiso 0.50 1 calc PR
O1 O 0.23536(16) 0.33224(19) 0.5000 0.0294(12) Uani 1 2 d SU
O2 O 0.21384(19) 0.43195(16) 0.3441(4) 0.0448(11) Uani 1 1 d U
O3 O 0.18650(15) 0.36698(14) 0.2418(4) 0.0411(10) Uani 1 1 d U
O4 O 0.2903(3) 0.7304(2) -0.1057(7) 0.0801(17) Uani 1 1 d U
O5 O 0.3060(3) 0.4275(3) 0.5000 0.070(2) Uani 1 2 d SU
O6 O 0.3473(3) 0.3609(3) 0.5000 0.081(2) Uani 1 2 d SU
O7 O 0.3234(2) 0.2717(2) 0.3431(5) 0.0573(13) Uani 1 1 d U
O8 O 0.2610(2) 0.2985(2) 0.2266(7) 0.0706(16) Uani 1 1 d U
O9 O 0.6300(2) 0.19966(19) -0.1123(7) 0.0687(15) Uani 1 1 d U
Zn1 Zn 0.30053(3) 0.30589(3) 0.5000 0.0362(4) Uani 1 2 d SU
Zn2 Zn 0.20094(2) 0.30395(2) 0.34810(7) 0.0285(3) Uani 1 1 d U
Zn4 Zn 0.23761(3) 0.40083(3) 0.5000 0.0325(4) Uani 1 2 d SU
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
O6 C1 O5 132.1(8) . .
O6 C1 C2 117.7(5) . .
O5 C1 C2 110.2(4) . .
C7 C2 C3 119.6 . .
C7 C2 C1 117.3 . .
C3 C2 C1 123.1 . .
C2 C3 C4 120.2 . .
C2 C3 H3 119.9 . .
C4 C3 H3 119.9 . .
C5 C4 C3 120.2 . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 119.6 . .
C4 C5 C5 124.2(5) . 5_666
C6 C5 C5 116.2(5) . 5_666
C5 C6 C7 120.2 . .
C5 C6 H6 119.9 . .
C7 C6 H6 119.9 . .
C2 C7 C6 120.2 . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
O3 C8 O2 123.9(6) . .
O3 C8 C10 119.5(5) . .
O2 C8 C10 116.6(5) . .
C10 C9 C10 117.2(7) . 6
C10 C9 H9 121.4 . .
C10 C9 H9 121.4 6 .
C11 C10 C9 121.6(6) . .
C11 C10 C8 120.0(6) . .
C9 C10 C8 118.1(5) . .
C10 C11 C12 119.2(6) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
C11 C12 C11 121.0(8) 6 .
C11 C12 C13 119.4(4) 6 .
C11 C12 C13 119.4(4) . .
C14 C13 C14 110.8(11) . 6
C14 C13 C12 123.1(6) . .
C14 C13 C12 123.1(6) 6 .
C13 C14 C15 125.9(5) . .
C13 C14 H14 117.0 . .
C15 C14 H14 117.0 . .
C14 C15 C16 122.4(5) . .
C14 C15 H15 118.8 . .
C16 C15 H15 118.8 . .
C15 C16 C15 109.5(10) 6 .
C15 C16 C17 124.8(5) 6 .
C15 C16 C17 124.8(5) . .
O4 C17 O4 122.6(9) . 6
O4 C17 C16 118.1(5) . .
O4 C17 C16 118.1(5) 6 .
O7 C18 O8 124.1(8) . .
O7 C18 C20 120.9(6) . .
O8 C18 C20 114.9(7) . .
C20 C19 C20 123.1(8) 6 .
C20 C19 H19 118.4 6 .
C20 C19 H19 118.4 . .
C19 C20 C21 115.8(7) . .
C19 C20 C18 120.8(6) . .
C21 C20 C18 122.8(7) . .
C22 C21 C20 122.6(7) . .
C22 C21 H21 118.7 . .
C20 C21 H21 118.7 . .
C21 C22 C21 119.9(9) 6 .
C21 C22 C23 120.0(5) 6 .
C21 C22 C23 120.0(5) . .
C24 C23 C24 124.9(11) 6 .
C24 C23 C22 116.9(5) 6 .
C24 C23 C22 116.9(5) . .
C25 C24 C23 111.5(5) . .
C25 C24 H24 124.2 . .
C23 C24 H24 124.2 . .
C26 C25 C24 126.8(6) . .
C26 C25 H25 116.6 . .
C24 C25 H25 116.6 . .
C25 C26 C25 116.8(11) . 6
C25 C26 C27 121.1(6) . .
C25 C26 C27 121.1(6) 6 .
O9 C27 O9 123.1(9) 6 .
O9 C27 C26 118.3(4) 6 .
O9 C27 C26 118.3(4) . .
N1 C28 H28A 109.5 . .
N1 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N1 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N1 C29 H29A 109.5 . .
N1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 N1 C29 112.3 . .
C28 N1 H1A 109.1 . .
C29 N1 H1A 109.1 . .
C28 N1 H1B 109.1 . .
C29 N1 H1B 109.1 . .
H1A N1 H1B 107.9 . .
Zn4 O1 Zn1 110.3(2) . .
Zn4 O1 Zn2 114.04(17) . .
Zn1 O1 Zn2 106.87(18) . .
Zn4 O1 Zn2 114.04(17) . 6_556
Zn1 O1 Zn2 106.87(18) . 6_556
Zn2 O1 Zn2 104.1(2) . 6_556
C8 O2 Zn4 124.3(4) . .
C8 O3 Zn2 136.6(4) . .
C17 O4 Zn2 129.8(6) . 7_665
C1 O5 Zn4 123.4(6) . .
C1 O6 Zn1 132.9(7) . .
C18 O7 Zn1 119.6(5) . .
C18 O8 Zn2 133.7(6) . .
C27 O9 Zn2 130.3(6) . 8_665
O1 Zn1 O7 118.24(17) . 6_556
O1 Zn1 O7 118.24(17) . .
O7 Zn1 O7 110.2(3) 6_556 .
O1 Zn1 O6 108.0(3) . .
O7 Zn1 O6 99.2(2) 6_556 .
O7 Zn1 O6 99.2(2) . .
O1 Zn1 Zn4 34.50(15) . .
O7 Zn1 Zn4 124.91(15) 6_556 .
O7 Zn1 Zn4 124.91(15) . .
O6 Zn1 Zn4 73.5(3) . .
O1 Zn1 Zn2 37.27(9) . .
O7 Zn1 Zn2 132.49(17) 6_556 .
O7 Zn1 Zn2 81.77(16) . .
O6 Zn1 Zn2 124.9(2) . .
Zn4 Zn1 Zn2 62.51(2) . .
O1 Zn1 Zn2 37.27(9) . 6_556
O7 Zn1 Zn2 81.77(16) 6_556 6_556
O7 Zn1 Zn2 132.49(17) . 6_556
O6 Zn1 Zn2 124.9(2) . 6_556
Zn4 Zn1 Zn2 62.51(2) . 6_556
Zn2 Zn1 Zn2 59.88(3) . 6_556
O9 Zn2 O1 108.6(2) 8_566 .
O9 Zn2 O8 153.6(3) 8_566 .
O1 Zn2 O8 97.5(2) . .
O9 Zn2 O3 88.0(2) 8_566 .
O1 Zn2 O3 100.23(18) . .
O8 Zn2 O3 83.8(2) . .
O9 Zn2 O4 90.9(3) 8_566 7_656
O1 Zn2 O4 98.4(2) . 7_656
O8 Zn2 O4 88.7(3) . 7_656
O3 Zn2 O4 160.7(2) . 7_656
O9 Zn2 Zn2 78.1(2) 8_566 6_556
O1 Zn2 Zn2 37.93(11) . 6_556
O8 Zn2 Zn2 127.29(18) . 6_556
O3 Zn2 Zn2 121.65(12) . 6_556
O4 Zn2 Zn2 76.8(2) 7_656 6_556
O9 Zn2 Zn1 138.1(2) 8_566 .
O1 Zn2 Zn1 35.86(13) . .
O8 Zn2 Zn1 67.49(19) . .
O3 Zn2 Zn1 114.28(11) . .
O4 Zn2 Zn1 78.7(2) 7_656 .
Zn2 Zn2 Zn1 60.060(16) 6_556 .
O1 Zn4 O2 115.57(14) . .
O1 Zn4 O2 115.57(14) . 6_556
O2 Zn4 O2 112.5(3) . 6_556
O1 Zn4 O5 113.3(3) . .
O2 Zn4 O5 98.7(2) . .
O2 Zn4 O5 98.7(2) 6_556 .
O1 Zn4 Zn1 35.18(14) . .
O2 Zn4 Zn1 123.67(14) . .
O2 Zn4 Zn1 123.67(14) 6_556 .
O5 Zn4 Zn1 78.1(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O6 1.149(10) .
C1 O5 1.219(11) .
C1 C2 1.5664 .
C2 C7 1.3807 .
C2 C3 1.3817 .
C3 C4 1.3900 .
C3 H3 0.9400 .
C4 C5 1.3807 .
C4 H4 0.9400 .
C5 C6 1.3817 .
C5 C5 1.539(12) 5_666
C6 C7 1.3900 .
C6 H6 0.9400 .
C7 H7 0.9400 .
C8 O3 1.235(7) .
C8 O2 1.281(8) .
C8 C10 1.502(9) .
C9 C10 1.433(8) .
C9 C10 1.433(8) 6
C9 H9 0.9400 .
C10 C11 1.399(8) .
C11 C12 1.412(8) .
C11 H11 0.9400 .
C12 C11 1.412(8) 6
C12 C13 1.490(13) .
C13 C14 1.304(11) .
C13 C14 1.304(11) 6
C14 C15 1.3359 .
C14 H14 0.9400 .
C15 C16 1.377(11) .
C15 H15 0.9400 .
C16 C15 1.377(11) 6
C16 C17 1.465(13) .
C17 O4 1.250(8) .
C17 O4 1.250(8) 6
C18 O7 1.220(9) .
C18 O8 1.299(9) .
C18 C20 1.454(10) .
C19 C20 1.407(8) 6
C19 C20 1.407(8) .
C19 H19 0.9400 .
C20 C21 1.411(9) .
C21 C22 1.357(9) .
C21 H21 0.9400 .
C22 C21 1.357(9) 6
C22 C23 1.536(13) .
C23 C24 1.459(10) 6
C23 C24 1.459(10) .
C24 C25 1.4335 .
C24 H24 0.9400 .
C25 C26 1.360(11) .
C25 H25 0.9400 .
C26 C25 1.360(11) 6
C26 C27 1.455(14) .
C27 O9 1.326(8) 6
C27 O9 1.326(8) .
C28 N1 1.3081 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C28 H28C 0.9700 .
C29 N1 1.3595 .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C29 H29C 0.9700 .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
O1 Zn4 1.901(5) .
O1 Zn1 1.934(5) .
O1 Zn2 1.998(3) .
O1 Zn2 1.998(3) 6_556
O2 Zn4 1.946(5) .
O3 Zn2 2.103(4) .
O4 Zn2 2.107(6) 7_665
O5 Zn4 2.019(7) .
O6 Zn1 1.994(8) .
O7 Zn1 1.986(5) .
O8 Zn2 2.082(6) .
O9 Zn2 1.994(6) 8_665
Zn1 O7 1.986(5) 6_556
Zn1 Zn4 3.1473(14) .
Zn1 Zn2 3.1583(11) .
Zn1 Zn2 3.1583(11) 6_556
Zn2 O9 1.994(6) 8_566
Zn2 O4 2.107(6) 7_656
Zn2 Zn2 3.1526(15) 6_556
Zn4 O2 1.946(5) 6_556
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
O6 C1 C2 C7 0.0 . .
O5 C1 C2 C7 180.0 . .
O6 C1 C2 C3 180.0 . .
O5 C1 C2 C3 0.0 . .
C7 C2 C3 C4 0.0 . .
C1 C2 C3 C4 180.0 . .
C2 C3 C4 C5 0.0 . .
C3 C4 C5 C6 0.0 . .
C3 C4 C5 C5 180.0 . 5_666
C4 C5 C6 C7 0.0 . .
C5 C5 C6 C7 180.0 5_666 .
C3 C2 C7 C6 0.0 . .
C1 C2 C7 C6 180.0 . .
C5 C6 C7 C2 0.0 . .
C10 C9 C10 C11 0.3(11) 6 .
C10 C9 C10 C8 -174.5(4) 6 .
O3 C8 C10 C11 175.3(5) . .
O2 C8 C10 C11 -4.9(8) . .
O3 C8 C10 C9 -9.9(8) . .
O2 C8 C10 C9 169.9(6) . .
C9 C10 C11 C12 -1.3(10) . .
C8 C10 C11 C12 173.4(7) . .
C10 C11 C12 C11 2.3(14) . 6
C10 C11 C12 C13 179.3(8) . .
C11 C12 C13 C14 -170.8(9) 6 .
C11 C12 C13 C14 12.2(16) . .
C11 C12 C13 C14 -12.2(16) 6 6
C11 C12 C13 C14 170.8(9) . 6
C14 C13 C14 C15 14.8(14) 6 .
C12 C13 C14 C15 175.7(7) . .
C13 C14 C15 C16 -1.0(8) . .
C14 C15 C16 C15 -12.7(13) . 6
C14 C15 C16 C17 177.9(8) . .
C15 C16 C17 O4 0.1(17) 6 .
C15 C16 C17 O4 167.9(10) . .
C15 C16 C17 O4 -167.9(10) 6 6
C15 C16 C17 O4 -0.1(17) . 6
C20 C19 C20 C21 4.9(15) 6 .
C20 C19 C20 C18 176.0(7) 6 .
O7 C18 C20 C19 177.5(9) . .
O8 C18 C20 C19 -0.1(12) . .
O7 C18 C20 C21 -11.9(13) . .
O8 C18 C20 C21 170.5(7) . .
C19 C20 C21 C22 -4.1(12) . .
C18 C20 C21 C22 -175.0(9) . .
C20 C21 C22 C21 3.5(16) . 6
C20 C21 C22 C23 178.5(8) . .
C21 C22 C23 C24 3.8(15) 6 6
C21 C22 C23 C24 -171.3(9) . 6
C21 C22 C23 C24 171.3(9) 6 .
C21 C22 C23 C24 -3.8(15) . .
C24 C23 C24 C25 -13.0(14) 6 .
C22 C23 C24 C25 -179.4(7) . .
C23 C24 C25 C26 1.9(8) . .
C24 C25 C26 C25 7.9(16) . 6
C24 C25 C26 C27 176.7(6) . .
C25 C26 C27 O9 2.8(16) . 6
C25 C26 C27 O9 171.1(9) 6 6
C25 C26 C27 O9 -171.1(9) . .
C25 C26 C27 O9 -2.8(16) 6 .
O3 C8 O2 Zn4 24.1(9) . .
C10 C8 O2 Zn4 -155.7(4) . .
O2 C8 O3 Zn2 -31.8(10) . .
C10 C8 O3 Zn2 148.1(5) . .
O4 C17 O4 Zn2 -25.4(18) 6 7_665
C16 C17 O4 Zn2 167.2(7) . 7_665
O6 C1 O5 Zn4 0.0 . .
C2 C1 O5 Zn4 180.0 . .
O5 C1 O6 Zn1 0.0 . .
C2 C1 O6 Zn1 180.0 . .
O8 C18 O7 Zn1 -21.9(12) . .
C20 C18 O7 Zn1 160.7(6) . .
O7 C18 O8 Zn2 -19.1(15) . .
C20 C18 O8 Zn2 158.4(6) . .
O9 C27 O9 Zn2 -2.8(14) 6 8_665
C26 C27 O9 Zn2 170.8(7) . 8_665
Zn4 O1 Zn1 O7 111.4(2) . 6_556
Zn2 O1 Zn1 O7 -124.1(2) . 6_556
Zn2 O1 Zn1 O7 -13.0(3) 6_556 6_556
Zn4 O1 Zn1 O7 -111.4(2) . .
Zn2 O1 Zn1 O7 13.0(3) . .
Zn2 O1 Zn1 O7 124.1(2) 6_556 .
Zn4 O1 Zn1 O6 0.0 . .
Zn2 O1 Zn1 O6 124.49(16) . .
Zn2 O1 Zn1 O6 -124.49(16) 6_556 .
Zn2 O1 Zn1 Zn4 124.49(16) . .
Zn2 O1 Zn1 Zn4 -124.49(16) 6_556 .
Zn4 O1 Zn1 Zn2 -124.49(16) . .
Zn2 O1 Zn1 Zn2 111.0(3) 6_556 .
Zn4 O1 Zn1 Zn2 124.49(16) . 6_556
Zn2 O1 Zn1 Zn2 -111.0(3) . 6_556
C18 O7 Zn1 O1 22.8(7) . .
C18 O7 Zn1 O7 163.2(5) . 6_556
C18 O7 Zn1 O6 -93.4(7) . .
C18 O7 Zn1 Zn4 -17.2(7) . .
C18 O7 Zn1 Zn2 30.8(6) . .
C18 O7 Zn1 Zn2 65.7(7) . 6_556
C1 O6 Zn1 O1 0.0 . .
C1 O6 Zn1 O7 -123.82(16) . 6_556
C1 O6 Zn1 O7 123.82(16) . .
C1 O6 Zn1 Zn4 0.0 . .
C1 O6 Zn1 Zn2 37.46(11) . .
C1 O6 Zn1 Zn2 -37.46(11) . 6_556
Zn4 O1 Zn2 O9 -86.8(2) . 8_566
Zn1 O1 Zn2 O9 151.0(2) . 8_566
Zn2 O1 Zn2 O9 38.1(3) 6_556 8_566
Zn4 O1 Zn2 O8 89.6(3) . .
Zn1 O1 Zn2 O8 -32.6(2) . .
Zn2 O1 Zn2 O8 -145.5(2) 6_556 .
Zn4 O1 Zn2 O3 4.6(2) . .
Zn1 O1 Zn2 O3 -117.6(2) . .
Zn2 O1 Zn2 O3 129.5(2) 6_556 .
Zn4 O1 Zn2 O4 179.4(3) . 7_656
Zn1 O1 Zn2 O4 57.2(3) . 7_656
Zn2 O1 Zn2 O4 -55.7(3) 6_556 7_656
Zn4 O1 Zn2 Zn2 -124.9(3) . 6_556
Zn1 O1 Zn2 Zn2 112.9(3) . 6_556
Zn4 O1 Zn2 Zn1 122.2(3) . .
Zn2 O1 Zn2 Zn1 -112.9(3) 6_556 .
C18 O8 Zn2 O9 -136.9(8) . 8_566
C18 O8 Zn2 O1 50.9(9) . .
C18 O8 Zn2 O3 150.4(9) . .
C18 O8 Zn2 O4 -47.4(9) . 7_656
C18 O8 Zn2 Zn2 24.9(9) . 6_556
C18 O8 Zn2 Zn1 30.9(8) . .
C8 O3 Zn2 O9 123.5(6) . 8_566
C8 O3 Zn2 O1 14.9(6) . .
C8 O3 Zn2 O8 -81.7(6) . .
C8 O3 Zn2 O4 -149.4(8) . 7_656
C8 O3 Zn2 Zn2 48.7(6) . 6_556
C8 O3 Zn2 Zn1 -19.9(6) . .
O1 Zn1 Zn2 O9 -43.5(3) . 8_566
O7 Zn1 Zn2 O9 38.3(3) 6_556 8_566
O7 Zn1 Zn2 O9 148.1(3) . 8_566
O6 Zn1 Zn2 O9 -116.3(3) . 8_566
Zn4 Zn1 Zn2 O9 -75.2(2) . 8_566
Zn2 Zn1 Zn2 O9 -2.7(2) 6_556 8_566
O7 Zn1 Zn2 O1 81.7(3) 6_556 .
O7 Zn1 Zn2 O1 -168.4(3) . .
O6 Zn1 Zn2 O1 -72.8(3) . .
Zn4 Zn1 Zn2 O1 -31.8(2) . .
Zn2 Zn1 Zn2 O1 40.8(2) 6_556 .
O1 Zn1 Zn2 O8 144.6(3) . .
O7 Zn1 Zn2 O8 -133.6(3) 6_556 .
O7 Zn1 Zn2 O8 -23.8(2) . .
O6 Zn1 Zn2 O8 71.8(3) . .
Zn4 Zn1 Zn2 O8 112.89(19) . .
Zn2 Zn1 Zn2 O8 -174.55(19) 6_556 .
O1 Zn1 Zn2 O3 73.1(2) . .
O7 Zn1 Zn2 O3 154.8(3) 6_556 .
O7 Zn1 Zn2 O3 -95.4(2) . .
O6 Zn1 Zn2 O3 0.2(2) . .
Zn4 Zn1 Zn2 O3 41.30(14) . .
Zn2 Zn1 Zn2 O3 113.86(14) 6_556 .
O1 Zn1 Zn2 O4 -122.0(3) . 7_656
O7 Zn1 Zn2 O4 -40.3(3) 6_556 7_656
O7 Zn1 Zn2 O4 69.6(3) . 7_656
O6 Zn1 Zn2 O4 165.1(3) . 7_656
Zn4 Zn1 Zn2 O4 -153.8(2) . 7_656
Zn2 Zn1 Zn2 O4 -81.2(2) 6_556 7_656
O1 Zn1 Zn2 Zn2 -40.8(2) . 6_556
O7 Zn1 Zn2 Zn2 40.9(2) 6_556 6_556
O7 Zn1 Zn2 Zn2 150.79(16) . 6_556
O6 Zn1 Zn2 Zn2 -113.6(2) . 6_556
Zn4 Zn1 Zn2 Zn2 -72.558(16) . 6_556
Zn1 O1 Zn4 O2 112.82(18) . .
Zn2 O1 Zn4 O2 -7.4(3) . .
Zn2 O1 Zn4 O2 -126.9(2) 6_556 .
Zn1 O1 Zn4 O2 -112.82(18) . 6_556
Zn2 O1 Zn4 O2 126.9(2) . 6_556
Zn2 O1 Zn4 O2 7.4(3) 6_556 6_556
Zn1 O1 Zn4 O5 0.0 . .
Zn2 O1 Zn4 O5 -120.27(18) . .
Zn2 O1 Zn4 O5 120.27(18) 6_556 .
Zn2 O1 Zn4 Zn1 -120.27(18) . .
Zn2 O1 Zn4 Zn1 120.27(18) 6_556 .
C8 O2 Zn4 O1 -5.1(6) . .
C8 O2 Zn4 O2 -140.8(4) . 6_556
C8 O2 Zn4 O5 116.0(5) . .
C8 O2 Zn4 Zn1 34.6(6) . .
C1 O5 Zn4 O1 0.0 . .
C1 O5 Zn4 O2 -122.75(15) . .
C1 O5 Zn4 O2 122.75(15) . 6_556
C1 O5 Zn4 Zn1 0.0 . .
O7 Zn1 Zn4 O1 -90.2(2) 6_556 .
O7 Zn1 Zn4 O1 90.2(2) . .
O6 Zn1 Zn4 O1 180.0 . .
Zn2 Zn1 Zn4 O1 34.238(16) . .
Zn2 Zn1 Zn4 O1 -34.238(16) 6_556 .
O1 Zn1 Zn4 O2 -87.43(18) . .
O7 Zn1 Zn4 O2 -177.6(3) 6_556 .
O7 Zn1 Zn4 O2 2.8(3) . .
O6 Zn1 Zn4 O2 92.57(18) . .
Zn2 Zn1 Zn4 O2 -53.20(18) . .
Zn2 Zn1 Zn4 O2 -121.67(18) 6_556 .
O1 Zn1 Zn4 O2 87.43(18) . 6_556
O7 Zn1 Zn4 O2 -2.8(3) 6_556 6_556
O7 Zn1 Zn4 O2 177.6(3) . 6_556
O6 Zn1 Zn4 O2 -92.57(18) . 6_556
Zn2 Zn1 Zn4 O2 121.67(18) . 6_556
Zn2 Zn1 Zn4 O2 53.20(18) 6_556 6_556
O1 Zn1 Zn4 O5 180.0 . .
O7 Zn1 Zn4 O5 89.8(2) 6_556 .
O7 Zn1 Zn4 O5 -89.8(2) . .
O6 Zn1 Zn4 O5 0.0 . .
Zn2 Zn1 Zn4 O5 -145.762(16) . .
Zn2 Zn1 Zn4 O5 145.762(16) 6_556 .
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 -0.005 0.219 2447 1065 ' '
2 0.500 0.549 0.352 2447 1064 ' '
