#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/96/4329665.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_4329665
loop_
_publ_author_name
'Ya-Qian Lan'
'Hai-Long Jiang'
'Shun-Li Li'
'Qiang Xu'
_publ_section_title
;
 Solvent-Induced Controllable Synthesis, Single-Crystal to Single-Crystal
 Transformation and Encapsulation of Alq3 for Modulated Luminescence in
 (4,8)-Connected Metal-Organic Frameworks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7484
_journal_page_last               7491
_journal_paper_doi               10.1021/ic202635a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C45 H42 N2 O24 Zn4'
_chemical_formula_weight         1256.29
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c 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                   12.3100(7)
_cell_length_b                   26.2500(14)
_cell_length_c                   26.3410(14)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      1.55
_cell_volume                     8511.8(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            50283
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.166
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.707
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.980
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.583
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         10221
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0377
_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)+(0.0380P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0863
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                6619
_reflns_number_total             10221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202635a_si_002_3.cif
_cod_data_source_block           1dma
_cod_original_sg_symbol_Hall     '-P 2c 2b '
_cod_database_code               4329665
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z-1/2'
'-x, y-1/2, z'
'x, -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
Zn1 Zn 0.50749(3) 0.194453(13) 0.2500 0.03336(9) Uani 1 2 d S
Zn2 Zn 0.33914(3) 0.276397(13) 0.2500 0.03500(10) Uani 1 2 d S
Zn3 Zn 0.58267(2) 0.007338(9) 0.040895(10) 0.03962(8) Uani 1 1 d .
C1 C -0.0458(2) 0.2500 0.0000 0.0380(7) Uani 1 2 d S
C2 C 0.02457(19) 0.23260(8) 0.04425(9) 0.0430(6) Uani 1 1 d .
H2A H 0.0793 0.2581 0.0518 0.052 Uiso 1 1 calc R
H2B H -0.0197 0.2275 0.0743 0.052 Uiso 1 1 calc R
C3 C -0.11769(19) 0.29420(9) 0.01795(9) 0.0454(6) Uani 1 1 d .
H3A H -0.0731 0.3226 0.0290 0.054 Uiso 1 1 calc R
H3B H -0.1642 0.3057 -0.0095 0.054 Uiso 1 1 calc R
C4 C 0.1570(2) 0.16648(9) 0.05957(9) 0.0512(6) Uani 1 1 d .
C5 C 0.2106(2) 0.12455(9) 0.03911(9) 0.0530(7) Uani 1 1 d .
H5 H 0.1872 0.1107 0.0085 0.064 Uiso 1 1 calc R
C6 C 0.2982(2) 0.10352(9) 0.06392(9) 0.0509(6) Uani 1 1 d .
C7 C 0.3317(2) 0.12424(10) 0.10978(10) 0.0547(7) Uani 1 1 d .
H7 H 0.3904 0.1100 0.1270 0.066 Uiso 1 1 calc R
C8 C 0.2782(2) 0.16609(9) 0.13017(9) 0.0499(6) Uani 1 1 d .
C9 C 0.1914(2) 0.18738(9) 0.10515(9) 0.0479(6) Uani 1 1 d .
H9 H 0.1560 0.2156 0.1187 0.057 Uiso 1 1 calc R
C10 C 0.3630(2) 0.06154(9) 0.03951(10) 0.0533(7) Uani 1 1 d .
C11 C 0.3228(2) 0.19002(10) 0.17787(9) 0.0501(6) Uani 1 1 d .
C12 C -0.2990(2) 0.35025(9) 0.05597(9) 0.0519(6) Uani 1 1 d .
H12 H -0.2613 0.3645 0.0289 0.062 Uiso 1 1 calc R
C13 C -0.2658(2) 0.30453(9) 0.07652(10) 0.0517(6) Uani 1 1 d .
C14 C -0.3216(2) 0.28415(9) 0.11806(9) 0.0539(7) Uani 1 1 d .
H14 H -0.2975 0.2539 0.1327 0.065 Uiso 1 1 calc R
C15 C -0.3897(2) 0.37500(9) 0.07614(9) 0.0480(6) Uani 1 1 d .
C16 C -0.4456(2) 0.35393(9) 0.11641(9) 0.0492(6) Uani 1 1 d .
H16 H -0.5063 0.3704 0.1295 0.059 Uiso 1 1 calc R
C17 C -0.4112(2) 0.30809(9) 0.13745(9) 0.0467(6) Uani 1 1 d .
C18 C -0.4729(2) 0.28341(10) 0.18036(9) 0.0485(6) Uani 1 1 d .
C19 C -0.4296(2) 0.42340(9) 0.05119(10) 0.0514(6) Uani 1 1 d .
C20 C 0.7251(4) 0.07425(17) 0.1086(2) 0.143(2) Uani 1 1 d D
C21 C 0.6529(5) 0.12233(19) 0.1077(3) 0.201(3) Uani 1 1 d D
H21A H 0.5786 0.1126 0.1023 0.301 Uiso 1 1 calc R
H21B H 0.6760 0.1443 0.0806 0.301 Uiso 1 1 calc R
H21C H 0.6592 0.1399 0.1395 0.301 Uiso 1 1 calc R
C22 C 0.9137(11) 0.0531(7) 0.0795(8) 0.659(19) Uani 1 1 d D
H22A H 0.9849 0.0631 0.0906 0.989 Uiso 1 1 calc R
H22B H 0.9066 0.0594 0.0438 0.989 Uiso 1 1 calc R
H22C H 0.9032 0.0175 0.0861 0.989 Uiso 1 1 calc R
C23 C 0.8675(11) 0.1306(4) 0.1369(5) 0.468(10) Uani 1 1 d D
H23A H 0.9452 0.1289 0.1397 0.702 Uiso 1 1 calc R
H23B H 0.8360 0.1315 0.1702 0.702 Uiso 1 1 calc R
H23C H 0.8475 0.1608 0.1187 0.702 Uiso 1 1 calc R
N1 N 0.8266(7) 0.0845(4) 0.1089(6) 0.435(8) Uani 1 1 d D
O1 O 0.07510(15) 0.18580(6) 0.02965(7) 0.0615(5) Uani 1 1 d .
O2 O -0.18145(15) 0.27581(6) 0.05894(7) 0.0665(6) Uani 1 1 d .
O1W O 0.6245(2) 0.14230(10) 0.2500 0.0783(9) Uani 1 2 d S
O3 O 0.32561(16) 0.04201(6) -0.00017(7) 0.0635(5) Uani 1 1 d .
O2W O 0.2306(3) 0.33150(12) 0.2500 0.1285(15) Uani 1 2 d S
O4 O 0.45086(15) 0.04955(7) 0.06104(7) 0.0646(5) Uani 1 1 d .
O5 O 0.40518(16) 0.16796(8) 0.19685(7) 0.0726(6) Uani 1 1 d .
O6 O 0.27813(14) 0.22925(7) 0.19470(6) 0.0545(4) Uani 1 1 d .
O7 O -0.43409(16) 0.24220(7) 0.19672(7) 0.0750(6) Uani 1 1 d .
O8 O -0.55593(15) 0.30442(7) 0.19602(6) 0.0568(5) Uani 1 1 d .
O9 O -0.50859(15) 0.44567(6) 0.07193(7) 0.0629(5) Uani 1 1 d .
O10 O -0.38298(15) 0.43690(6) 0.01105(7) 0.0603(5) Uani 1 1 d .
O11 O 0.68852(17) 0.02883(8) 0.09309(8) 0.0839(6) Uani 1 1 d 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
O1W Zn1 O5 102.48(8) . .
O1W Zn1 O5 102.48(8) . 6_556
O5 Zn1 O5 88.44(12) . 6_556
O1W Zn1 O7 99.77(8) . 1_655
O5 Zn1 O7 87.34(9) . 1_655
O5 Zn1 O7 157.73(8) 6_556 1_655
O1W Zn1 O7 99.77(8) . 6_656
O5 Zn1 O7 157.73(8) . 6_656
O5 Zn1 O7 87.34(9) 6_556 6_656
O7 Zn1 O7 88.33(13) 1_655 6_656
O1W Zn1 Zn2 177.47(9) . .
O5 Zn1 Zn2 79.29(6) . .
O5 Zn1 Zn2 79.29(6) 6_556 .
O7 Zn1 Zn2 78.44(6) 1_655 .
O7 Zn1 Zn2 78.44(6) 6_656 .
O2W Zn2 O6 101.21(9) . .
O2W Zn2 O6 101.21(9) . 6_556
O6 Zn2 O6 90.36(10) . 6_556
O2W Zn2 O8 99.41(9) . 1_655
O6 Zn2 O8 87.41(7) . 1_655
O6 Zn2 O8 159.30(8) 6_556 1_655
O2W Zn2 O8 99.41(9) . 6_656
O6 Zn2 O8 159.30(8) . 6_656
O6 Zn2 O8 87.41(7) 6_556 6_656
O8 Zn2 O8 87.46(10) 1_655 6_656
O2W Zn2 Zn1 178.80(10) . .
O6 Zn2 Zn1 79.62(5) . .
O6 Zn2 Zn1 79.62(5) 6_556 .
O8 Zn2 Zn1 79.74(5) 1_655 .
O8 Zn2 Zn1 79.74(5) 6_656 .
O11 Zn3 O3 100.57(8) . 5_655
O11 Zn3 O9 104.10(9) . 7
O3 Zn3 O9 87.35(8) 5_655 7
O11 Zn3 O4 100.88(8) . .
O3 Zn3 O4 158.52(7) 5_655 .
O9 Zn3 O4 88.34(8) 7 .
O11 Zn3 O10 97.16(8) . 3_655
O3 Zn3 O10 89.32(8) 5_655 3_655
O9 Zn3 O10 158.73(7) 7 3_655
O4 Zn3 O10 87.11(8) . 3_655
O11 Zn3 Zn3 170.82(7) . 5_655
O3 Zn3 Zn3 85.14(5) 5_655 5_655
O9 Zn3 Zn3 83.20(5) 7 5_655
O4 Zn3 Zn3 73.45(5) . 5_655
O10 Zn3 Zn3 75.59(5) 3_655 5_655
C2 C1 C2 110.7(3) 3 .
C2 C1 C3 108.61(12) 3 3
C2 C1 C3 109.72(12) . 3
C2 C1 C3 109.72(12) 3 .
C2 C1 C3 108.61(12) . .
C3 C1 C3 109.5(3) 3 .
O1 C2 C1 107.42(16) . .
O1 C2 H2A 110.2 . .
C1 C2 H2A 110.2 . .
O1 C2 H2B 110.2 . .
C1 C2 H2B 110.2 . .
H2A C2 H2B 108.5 . .
O2 C3 C1 107.24(16) . .
O2 C3 H3A 110.3 . .
C1 C3 H3A 110.3 . .
O2 C3 H3B 110.3 . .
C1 C3 H3B 110.3 . .
H3A C3 H3B 108.5 . .
O1 C4 C9 125.0(2) . .
O1 C4 C5 114.6(2) . .
C9 C4 C5 120.2(2) . .
C6 C5 C4 120.3(2) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 119.3(2) . .
C5 C6 C10 120.4(2) . .
C7 C6 C10 120.1(2) . .
C6 C7 C8 120.3(2) . .
C6 C7 H7 119.8 . .
C8 C7 H7 119.8 . .
C9 C8 C7 120.4(2) . .
C9 C8 C11 120.9(2) . .
C7 C8 C11 118.6(2) . .
C8 C9 C4 119.5(2) . .
C8 C9 H9 120.3 . .
C4 C9 H9 120.3 . .
O3 C10 O4 126.0(2) . .
O3 C10 C6 117.5(2) . .
O4 C10 C6 116.4(2) . .
O6 C11 O5 126.0(2) . .
O6 C11 C8 118.6(2) . .
O5 C11 C8 115.4(2) . .
C13 C12 C15 119.5(2) . .
C13 C12 H12 120.2 . .
C15 C12 H12 120.2 . .
O2 C13 C12 125.0(2) . .
O2 C13 C14 115.4(2) . .
C12 C13 C14 119.6(2) . .
C17 C14 C13 120.8(2) . .
C17 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C16 C15 C12 120.3(2) . .
C16 C15 C19 120.6(2) . .
C12 C15 C19 119.0(2) . .
C15 C16 C17 120.1(2) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C14 C17 C16 119.6(2) . .
C14 C17 C18 119.3(2) . .
C16 C17 C18 121.1(2) . .
O8 C18 O7 125.8(2) . .
O8 C18 C17 118.5(2) . .
O7 C18 C17 115.8(2) . .
O10 C19 O9 126.0(2) . .
O10 C19 C15 117.1(2) . .
O9 C19 C15 116.9(2) . .
N1 C20 O11 121.2(5) . .
N1 C20 C21 113.0(6) . .
O11 C20 C21 122.0(4) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N1 C22 H22A 109.5 . .
N1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N1 C23 H23A 109.5 . .
N1 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N1 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 N1 C23 120.0(10) . .
C20 N1 C22 123.9(9) . .
C23 N1 C22 116.1(10) . .
C4 O1 C2 118.76(17) . .
C13 O2 C3 119.41(17) . .
C10 O3 Zn3 119.96(17) . 5_655
C10 O4 Zn3 134.62(18) . .
C11 O5 Zn1 128.12(18) . .
C11 O6 Zn2 125.99(16) . .
C18 O7 Zn1 129.63(17) . 1_455
C18 O8 Zn2 126.31(17) . 1_455
C19 O9 Zn3 122.86(17) . 7_565
C19 O10 Zn3 132.13(17) . 3_455
C20 O11 Zn3 133.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1W 1.988(2) .
Zn1 O5 2.0075(17) .
Zn1 O5 2.0075(17) 6_556
Zn1 O7 2.0143(17) 1_655
Zn1 O7 2.0143(17) 6_656
Zn1 Zn2 2.9869(5) .
Zn2 O2W 1.969(3) .
Zn2 O6 2.0537(16) .
Zn2 O6 2.0537(16) 6_556
Zn2 O8 2.0571(16) 1_655
Zn2 O8 2.0571(16) 6_656
Zn3 O11 1.9765(18) .
Zn3 O3 2.0257(17) 5_655
Zn3 O9 2.0297(17) 7
Zn3 O4 2.0353(18) .
Zn3 O10 2.0478(16) 3_655
Zn3 Zn3 2.9888(5) 5_655
C1 C2 1.522(3) 3
C1 C2 1.522(3) .
C1 C3 1.534(3) 3
C1 C3 1.534(3) .
C2 O1 1.430(2) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O2 1.419(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 O1 1.376(3) .
C4 C9 1.386(3) .
C4 C5 1.392(3) .
C5 C6 1.376(3) .
C5 H5 0.9300 .
C6 C7 1.388(3) .
C6 C10 1.505(3) .
C7 C8 1.389(3) .
C7 H7 0.9300 .
C8 C9 1.374(3) .
C8 C11 1.508(3) .
C9 H9 0.9300 .
C10 O3 1.252(3) .
C10 O4 1.261(3) .
C11 O6 1.249(3) .
C11 O5 1.270(3) .
C12 C13 1.379(3) .
C12 C15 1.397(3) .
C12 H12 0.9300 .
C13 O2 1.364(3) .
C13 C14 1.399(3) .
C14 C17 1.368(3) .
C14 H14 0.9300 .
C15 C16 1.380(3) .
C15 C19 1.513(3) .
C16 C17 1.391(3) .
C16 H16 0.9300 .
C17 C18 1.508(3) .
C18 O8 1.232(3) .
C18 O7 1.259(3) .
C19 O10 1.254(3) .
C19 O9 1.259(3) .
C20 N1 1.279(8) .
C20 O11 1.338(4) .
C20 C21 1.544(5) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 N1 1.557(9) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 N1 1.504(7) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
O3 Zn3 2.0257(17) 5_655
O7 Zn1 2.0143(17) 1_455
O8 Zn2 2.0571(16) 1_455
O9 Zn3 2.0297(17) 7_565
O10 Zn3 2.0478(16) 3_455
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
O1W Zn1 Zn2 O2W 0.0 . .
O5 Zn1 Zn2 O2W -134.78(6) . .
O5 Zn1 Zn2 O2W 134.78(6) 6_556 .
O7 Zn1 Zn2 O2W -45.33(7) 1_655 .
O7 Zn1 Zn2 O2W 45.33(7) 6_656 .
O1W Zn1 Zn2 O6 133.85(5) . .
O5 Zn1 Zn2 O6 -0.93(8) . .
O5 Zn1 Zn2 O6 -91.36(8) 6_556 .
O7 Zn1 Zn2 O6 88.53(8) 1_655 .
O7 Zn1 Zn2 O6 179.18(8) 6_656 .
O1W Zn1 Zn2 O6 -133.85(5) . 6_556
O5 Zn1 Zn2 O6 91.36(8) . 6_556
O5 Zn1 Zn2 O6 0.93(8) 6_556 6_556
O7 Zn1 Zn2 O6 -179.18(8) 1_655 6_556
O7 Zn1 Zn2 O6 -88.53(8) 6_656 6_556
O1W Zn1 Zn2 O8 44.63(5) . 1_655
O5 Zn1 Zn2 O8 -90.16(8) . 1_655
O5 Zn1 Zn2 O8 179.41(8) 6_556 1_655
O7 Zn1 Zn2 O8 -0.70(8) 1_655 1_655
O7 Zn1 Zn2 O8 89.95(8) 6_656 1_655
O1W Zn1 Zn2 O8 -44.63(5) . 6_656
O5 Zn1 Zn2 O8 -179.41(8) . 6_656
O5 Zn1 Zn2 O8 90.16(8) 6_556 6_656
O7 Zn1 Zn2 O8 -89.95(8) 1_655 6_656
O7 Zn1 Zn2 O8 0.70(8) 6_656 6_656
C2 C1 C2 O1 -70.28(15) 3 .
C3 C1 C2 O1 49.6(3) 3 .
C3 C1 C2 O1 169.22(18) . .
C2 C1 C3 O2 179.80(19) 3 .
C2 C1 C3 O2 -59.1(2) . .
C3 C1 C3 O2 60.68(15) 3 .
O1 C4 C5 C6 176.3(2) . .
C9 C4 C5 C6 0.0(4) . .
C4 C5 C6 C7 0.6(4) . .
C4 C5 C6 C10 -174.0(2) . .
C5 C6 C7 C8 -0.6(4) . .
C10 C6 C7 C8 174.0(2) . .
C6 C7 C8 C9 0.0(4) . .
C6 C7 C8 C11 -175.1(2) . .
C7 C8 C9 C4 0.6(4) . .
C11 C8 C9 C4 175.6(2) . .
O1 C4 C9 C8 -176.5(2) . .
C5 C4 C9 C8 -0.6(4) . .
C5 C6 C10 O3 -9.8(4) . .
C7 C6 C10 O3 175.6(2) . .
C5 C6 C10 O4 169.8(2) . .
C7 C6 C10 O4 -4.8(4) . .
C9 C8 C11 O6 1.1(4) . .
C7 C8 C11 O6 176.2(2) . .
C9 C8 C11 O5 -177.9(2) . .
C7 C8 C11 O5 -2.8(4) . .
C15 C12 C13 O2 177.2(3) . .
C15 C12 C13 C14 -1.6(4) . .
O2 C13 C14 C17 -176.6(2) . .
C12 C13 C14 C17 2.3(4) . .
C13 C12 C15 C16 0.1(4) . .
C13 C12 C15 C19 -176.2(2) . .
C12 C15 C16 C17 0.6(4) . .
C19 C15 C16 C17 176.8(2) . .
C13 C14 C17 C16 -1.6(4) . .
C13 C14 C17 C18 176.6(2) . .
C15 C16 C17 C14 0.1(4) . .
C15 C16 C17 C18 -178.0(2) . .
C14 C17 C18 O8 -177.1(2) . .
C16 C17 C18 O8 1.1(4) . .
C14 C17 C18 O7 2.3(4) . .
C16 C17 C18 O7 -179.5(2) . .
C16 C15 C19 O10 -171.3(2) . .
C12 C15 C19 O10 4.9(4) . .
C16 C15 C19 O9 6.8(4) . .
C12 C15 C19 O9 -177.0(2) . .
O11 C20 N1 C23 -166.4(9) . .
C21 C20 N1 C23 35.2(15) . .
O11 C20 N1 C22 16(2) . .
C21 C20 N1 C22 -142.1(14) . .
C9 C4 O1 C2 3.9(4) . .
C5 C4 O1 C2 -172.1(2) . .
C1 C2 O1 C4 169.2(2) . .
C12 C13 O2 C3 3.2(4) . .
C14 C13 O2 C3 -177.9(2) . .
C1 C3 O2 C13 -168.9(2) . .
O4 C10 O3 Zn3 -8.3(4) . 5_655
C6 C10 O3 Zn3 171.21(17) . 5_655
O3 C10 O4 Zn3 12.9(4) . .
C6 C10 O4 Zn3 -166.63(18) . .
O11 Zn3 O4 C10 164.8(2) . .
O3 Zn3 O4 C10 -12.7(4) 5_655 .
O9 Zn3 O4 C10 -91.2(3) 7 .
O10 Zn3 O4 C10 68.0(3) 3_655 .
Zn3 Zn3 O4 C10 -7.8(2) 5_655 .
O6 C11 O5 Zn1 -13.1(4) . .
C8 C11 O5 Zn1 165.83(17) . .
O1W Zn1 O5 C11 -171.3(2) . .
O5 Zn1 O5 C11 86.2(2) 6_556 .
O7 Zn1 O5 C11 -71.9(2) 1_655 .
O7 Zn1 O5 C11 7.1(4) 6_656 .
Zn2 Zn1 O5 C11 6.8(2) . .
O5 C11 O6 Zn2 11.3(4) . .
C8 C11 O6 Zn2 -167.57(16) . .
O2W Zn2 O6 C11 174.7(2) . .
O6 Zn2 O6 C11 -83.8(2) 6_556 .
O8 Zn2 O6 C11 75.6(2) 1_655 .
O8 Zn2 O6 C11 -0.2(3) 6_656 .
Zn1 Zn2 O6 C11 -4.39(19) . .
O8 C18 O7 Zn1 3.2(4) . 1_455
C17 C18 O7 Zn1 -176.16(17) . 1_455
O7 C18 O8 Zn2 -4.3(4) . 1_455
C17 C18 O8 Zn2 175.09(16) . 1_455
O10 C19 O9 Zn3 3.6(4) . 7_565
C15 C19 O9 Zn3 -174.26(16) . 7_565
O9 C19 O10 Zn3 -6.7(4) . 3_455
C15 C19 O10 Zn3 171.19(16) . 3_455
N1 C20 O11 Zn3 -124.6(9) . .
C21 C20 O11 Zn3 32.0(8) . .
O3 Zn3 O11 C20 125.8(4) 5_655 .
O9 Zn3 O11 C20 -144.2(4) 7 .
O4 Zn3 O11 C20 -53.2(4) . .
O10 Zn3 O11 C20 35.2(4) 3_655 .
Zn3 Zn3 O11 C20 -2.1(7) 5_655 .
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 0.003 -0.004 0.018 4480.4 1174.1
