#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:09:51 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177757 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/41/7224103.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_7224103
loop_
_publ_author_name
'Ma, De-Yun'
'Qin, Liang'
'Lei, Jia-Mei'
'Liang, Yun-Qiu'
'Lin, Wei-Jie'
'Yan, Jing-Jing'
'Ding, Wan-Qiu'
'Guo, Hai-Fu'
'Ling, Yun'
_publ_section_title
;
 Structural diversity of a series of coordination polymers built from
 5-substituted isophthalic acid with or without a methyl-functionalized
 N-donor ligand
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1363
_journal_paper_doi               10.1039/C5CE02314A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C32 H12 Br4 O16 Zn3'
_chemical_formula_sum            'C32 H12 Br4 O16 Zn3'
_chemical_formula_weight         1168.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-29 deposited with the CCDC.
2016-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.892(10)
_cell_length_b                   24.470(11)
_cell_length_c                   25.238(11)
_cell_measurement_reflns_used    496
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.99
_cell_measurement_theta_min      1.51
_cell_volume                     12902(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Apex Duo CCD'
_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  0.1316
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            49895
_diffrn_reflns_theta_full        20.99
_diffrn_reflns_theta_max         20.99
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    3.626
_exptl_absorpt_correction_T_max  0.7132
_exptl_absorpt_correction_T_min  0.5308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.196
_refine_diff_density_min         -2.299
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0803
_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)+(0.1521P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2324
_reflns_number_gt                4153
_reflns_number_total             6870
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce02314a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7224103--7224111.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7224103
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, 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
Br1 Br -0.18837(12) -0.41423(9) 0.06750(8) 0.1153(9) Uani 1 1 d .
Br2 Br -0.20046(7) -0.00043(6) -0.00981(6) 0.0589(5) Uani 1 1 d .
Br3 Br 0.22811(8) 0.24469(8) -0.13553(6) 0.0743(6) Uani 1 1 d .
Br4 Br -0.21991(10) 0.41054(8) 0.08519(7) 0.0898(7) Uani 1 1 d .
C1 C -0.1001(6) -0.3469(5) 0.1980(5) 0.036(3) Uani 1 1 d .
C2 C -0.0581(5) -0.3089(5) 0.1741(5) 0.029(3) Uani 1 1 d .
H2 H -0.0314 -0.2878 0.1954 0.035 Uiso 1 1 calc R
C3 C -0.0559(6) -0.3024(5) 0.1203(5) 0.030(3) Uani 1 1 d .
C4 C -0.0944(7) -0.3341(6) 0.0899(5) 0.052(4) Uani 1 1 d .
H4 H -0.0922 -0.3315 0.0531 0.062 Uiso 1 1 calc R
C5 C -0.1358(7) -0.3694(6) 0.1123(6) 0.054(4) Uani 1 1 d .
C6 C -0.1383(7) -0.3770(5) 0.1651(6) 0.048(4) Uani 1 1 d .
H6 H -0.1661 -0.4029 0.1792 0.058 Uiso 1 1 calc R
C7 C -0.1034(8) -0.3529(6) 0.2578(5) 0.046(4) Uani 1 1 d .
C8 C -0.0150(6) -0.2606(5) 0.0959(6) 0.037(3) Uani 1 1 d .
C9 C 0.1540(6) -0.2092(5) 0.0456(6) 0.030(3) Uani 1 1 d .
C10 C 0.1229(7) -0.1434(6) 0.2276(5) 0.040(4) Uani 1 1 d .
C11 C 0.0029(6) -0.0999(5) 0.0685(5) 0.031(3) Uani 1 1 d .
C12 C -0.0322(5) -0.0454(5) 0.0609(4) 0.022(3) Uani 1 1 d .
C13 C -0.0066(6) 0.0028(5) 0.0762(4) 0.024(3) Uani 1 1 d .
H13 H 0.0331 0.0036 0.0928 0.029 Uiso 1 1 calc R
C14 C -0.0385(6) 0.0496(5) 0.0671(5) 0.031(3) Uani 1 1 d .
C15 C -0.0940(6) 0.0483(6) 0.0411(5) 0.037(3) Uani 1 1 d .
H15 H -0.1152 0.0809 0.0340 0.045 Uiso 1 1 calc R
C16 C -0.1202(6) 0.0004(5) 0.0246(4) 0.024(3) Uani 1 1 d .
C17 C -0.0889(6) -0.0469(5) 0.0334(4) 0.030(3) Uani 1 1 d .
H17 H -0.1053 -0.0799 0.0211 0.035 Uiso 1 1 calc R
C18 C -0.0123(7) 0.1058(7) 0.0844(5) 0.041(4) Uani 1 1 d .
C19 C 0.1330(6) 0.2073(5) 0.0559(6) 0.035(3) Uani 1 1 d .
C20 C 0.1866(6) 0.2260(5) 0.0231(5) 0.029(3) Uani 1 1 d .
C21 C 0.2425(6) 0.2459(5) 0.0475(5) 0.040(4) Uani 1 1 d .
H21 H 0.2456 0.2456 0.0843 0.048 Uiso 1 1 calc R
C22 C 0.2918(6) 0.2657(5) 0.0182(5) 0.040(4) Uani 1 1 d .
C23 C 0.2849(6) 0.2654(5) -0.0358(6) 0.042(4) Uani 1 1 d .
H23 H 0.3172 0.2808 -0.0562 0.050 Uiso 1 1 calc R
C24 C 0.2327(6) 0.2433(5) -0.0615(5) 0.030(3) Uani 1 1 d .
C25 C 0.1841(6) 0.2259(5) -0.0314(5) 0.036(3) Uani 1 1 d .
H25 H 0.1472 0.2132 -0.0479 0.043 Uiso 1 1 calc R
C26 C -0.0353(6) 0.2658(5) 0.1097(5) 0.030(3) Uani 1 1 d .
C27 C -0.0814(6) 0.3047(5) 0.1352(5) 0.033(3) Uani 1 1 d .
C28 C -0.0816(6) 0.3108(5) 0.1911(5) 0.035(3) Uani 1 1 d .
H28 H -0.0544 0.2898 0.2120 0.042 Uiso 1 1 calc R
C29 C -0.1226(6) 0.3482(5) 0.2145(5) 0.036(3) Uani 1 1 d .
C30 C -0.1640(7) 0.3772(6) 0.1823(6) 0.054(4) Uani 1 1 d .
H30 H -0.1932 0.4015 0.1973 0.065 Uiso 1 1 calc R
C31 C -0.1623(6) 0.3705(5) 0.1289(5) 0.041(4) Uani 1 1 d .
C32 C -0.1222(6) 0.3344(5) 0.1042(5) 0.037(4) Uani 1 1 d .
H32 H -0.1227 0.3303 0.0676 0.045 Uiso 1 1 calc R
O1 O -0.1401(5) -0.3872(5) 0.2761(4) 0.076(4) Uani 1 1 d .
O2 O -0.0677(4) -0.3223(3) 0.2835(3) 0.042(2) Uani 1 1 d .
O3 O 0.0123(4) -0.2289(4) 0.1274(3) 0.043(2) Uani 1 1 d .
O4 O -0.0119(4) -0.2578(3) 0.0466(3) 0.042(2) Uani 1 1 d .
O5 O 0.1541(4) -0.2014(3) 0.0926(4) 0.040(2) Uani 1 1 d .
O6 O 0.1058(4) -0.1979(4) 0.0151(4) 0.053(3) Uani 1 1 d .
O7 O 0.0834(5) -0.1711(3) 0.2014(3) 0.044(2) Uani 1 1 d .
O8 O 0.1650(5) -0.1141(4) 0.2065(4) 0.069(3) Uani 1 1 d .
O9 O 0.0463(4) -0.1004(3) 0.1030(3) 0.037(2) Uani 1 1 d .
O10 O -0.0138(4) -0.1404(3) 0.0410(3) 0.041(2) Uani 1 1 d .
O11 O 0.0325(4) 0.1034(3) 0.1172(3) 0.039(2) Uani 1 1 d .
O12 O -0.0370(4) 0.1451(4) 0.0648(3) 0.036(2) Uani 1 1 d .
O13 O 0.1396(4) 0.1992(4) 0.1057(4) 0.045(2) Uani 1 1 d .
O14 O 0.0802(5) 0.1966(4) 0.0316(3) 0.049(3) Uani 1 1 d .
O15 O -0.0013(4) 0.2385(3) 0.1423(3) 0.043(2) Uani 1 1 d .
O16 O -0.0351(4) 0.2621(3) 0.0621(3) 0.044(2) Uani 1 1 d .
Zn1 Zn 0.05968(6) 0.17808(5) 0.13982(5) 0.0266(4) Uani 1 1 d .
Zn2 Zn 0.01187(11) -0.20145(10) -0.00860(9) 0.0911(8) Uani 1 1 d .
Zn3 Zn 0.07744(7) -0.17157(5) 0.12470(5) 0.0270(4) Uani 1 1 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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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
C6 C1 C2 117.2(12) . .
C6 C1 C7 121.6(13) . .
C2 C1 C7 121.2(12) . .
C3 C2 C1 121.4(11) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
C4 C3 C2 118.5(12) . .
C4 C3 C8 120.4(12) . .
C2 C3 C8 121.1(12) . .
C5 C4 C3 120.6(13) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C6 C5 C4 122.0(14) . .
C6 C5 Br1 118.7(12) . .
C4 C5 Br1 119.1(12) . .
C5 C6 C1 120.2(13) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
O1 C7 O2 126.3(13) . .
O1 C7 C1 118.1(14) . .
O2 C7 C1 115.6(12) . .
O3 C8 O4 125.3(12) . .
O3 C8 C3 115.6(12) . .
O4 C8 C3 119.1(12) . .
O5 C9 O6 123.7(12) . .
O5 C9 C22 122.1(12) . 7_655
O6 C9 C22 114.2(13) . 7_655
O8 C10 O7 123.2(13) . .
O8 C10 C29 120.2(13) . 4_545
O7 C10 C29 116.2(13) . 4_545
O9 C11 O10 124.9(11) . .
O9 C11 C12 116.2(11) . .
O10 C11 C12 118.9(11) . .
C13 C12 C17 120.6(11) . .
C13 C12 C11 122.2(11) . .
C17 C12 C11 117.0(11) . .
C14 C13 C12 119.9(11) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C15 C14 C13 119.7(12) . .
C15 C14 C18 118.0(12) . .
C13 C14 C18 122.3(12) . .
C14 C15 C16 121.4(12) . .
C14 C15 H15 119.3 . .
C16 C15 H15 119.3 . .
C17 C16 C15 119.7(11) . .
C17 C16 Br2 119.8(9) . .
C15 C16 Br2 120.5(10) . .
C16 C17 C12 118.6(11) . .
C16 C17 H17 120.7 . .
C12 C17 H17 120.7 . .
O12 C18 O11 129.3(14) . .
O12 C18 C14 116.4(12) . .
O11 C18 C14 114.3(13) . .
O13 C19 O14 121.9(11) . .
O13 C19 C20 121.4(12) . .
O14 C19 C20 116.6(12) . .
C25 C20 C21 118.0(11) . .
C25 C20 C19 122.4(12) . .
C21 C20 C19 119.7(11) . .
C22 C21 C20 121.0(11) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 C23 117.5(12) . .
C21 C22 C9 118.7(12) . 7_665
C23 C22 C9 123.6(13) . 7_665
C22 C23 C24 123.5(12) . .
C22 C23 H23 118.2 . .
C24 C23 H23 118.2 . .
C25 C24 C23 117.2(12) . .
C25 C24 Br3 122.3(10) . .
C23 C24 Br3 120.2(10) . .
C24 C25 C20 122.6(12) . .
C24 C25 H25 118.7 . .
C20 C25 H25 118.7 . .
O16 C26 O15 127.0(12) . .
O16 C26 C27 118.6(12) . .
O15 C26 C27 114.3(12) . .
C32 C27 C28 120.8(11) . .
C32 C27 C26 119.5(12) . .
C28 C27 C26 119.7(12) . .
C29 C28 C27 119.6(11) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C30 C29 C28 118.5(12) . .
C30 C29 C10 120.4(13) . 4
C28 C29 C10 121.1(12) . 4
C31 C30 C29 120.2(13) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
C30 C31 C32 123.2(12) . .
C30 C31 Br4 119.6(10) . .
C32 C31 Br4 117.1(9) . .
C31 C32 C27 117.7(12) . .
C31 C32 H32 121.2 . .
C27 C32 H32 121.2 . .
C7 O2 Zn1 125.1(8) . 4_545
C8 O3 Zn3 137.9(8) . .
C8 O4 Zn2 137.4(8) . .
C9 O5 Zn3 118.1(8) . .
C9 O6 Zn2 154.9(8) . .
C10 O7 Zn3 124.8(9) . .
C11 O9 Zn3 116.6(8) . .
C11 O10 Zn2 148.2(8) . .
C18 O11 Zn1 111.1(9) . .
C18 O12 Zn2 135.7(9) . 5
C19 O13 Zn1 112.5(8) . .
C19 O14 Zn2 160.5(9) . 5
C26 O15 Zn1 137.6(8) . .
C26 O16 Zn2 135.1(8) . 5
O2 Zn1 O13 111.6(4) 4 .
O2 Zn1 O15 91.6(4) 4 .
O13 Zn1 O15 111.9(4) . .
O2 Zn1 O11 107.8(3) 4 .
O13 Zn1 O11 111.1(4) . .
O15 Zn1 O11 121.0(4) . .
O14 Zn2 O10 83.2(4) 5 .
O14 Zn2 O4 90.3(4) 5 .
O10 Zn2 O4 90.7(3) . .
O14 Zn2 O12 90.3(3) 5 5
O10 Zn2 O12 90.0(3) . 5
O4 Zn2 O12 179.1(4) . 5
O14 Zn2 O6 174.2(4) 5 .
O10 Zn2 O6 92.4(4) . .
O4 Zn2 O6 93.6(4) . .
O12 Zn2 O6 85.9(3) 5 .
O14 Zn2 O16 94.5(4) 5 5
O10 Zn2 O16 177.1(4) . 5
O4 Zn2 O16 91.0(3) . 5
O12 Zn2 O16 88.3(3) 5 5
O6 Zn2 O16 89.8(4) . 5
O9 Zn3 O5 119.9(4) . .
O9 Zn3 O7 107.3(4) . .
O5 Zn3 O7 111.5(4) . .
O9 Zn3 O3 114.9(4) . .
O5 Zn3 O3 108.6(4) . .
O7 Zn3 O3 90.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C5 1.921(15) .
Br2 C16 1.889(12) .
Br3 C24 1.871(12) .
Br4 C31 1.905(12) .
C1 C6 1.369(17) .
C1 C2 1.413(16) .
C1 C7 1.518(17) .
C2 C3 1.367(15) .
C2 H2 0.9300 .
C3 C4 1.357(18) .
C3 C8 1.468(17) .
C4 C5 1.346(19) .
C4 H4 0.9300 .
C5 C6 1.346(18) .
C6 H6 0.9300 .
C7 O1 1.226(15) .
C7 O2 1.241(15) .
C8 O3 1.247(14) .
C8 O4 1.248(14) .
C9 O5 1.201(14) .
C9 O6 1.296(14) .
C9 C22 1.463(17) 7_655
C10 O8 1.253(15) .
C10 O7 1.255(15) .
C10 C29 1.478(17) 4_545
C11 O9 1.257(14) .
C11 O10 1.261(14) .
C11 C12 1.533(16) .
C12 C13 1.352(14) .
C12 C17 1.373(15) .
C13 C14 1.345(15) .
C13 H13 0.9300 .
C14 C15 1.333(17) .
C14 C18 1.543(18) .
C15 C16 1.359(16) .
C15 H15 0.9300 .
C16 C17 1.348(15) .
C17 H17 0.9300 .
C18 O12 1.200(16) .
C18 O11 1.248(15) .
C19 O13 1.280(15) .
C19 O14 1.290(14) .
C19 C20 1.465(17) .
C20 C25 1.376(16) .
C20 C21 1.407(16) .
C21 C22 1.358(17) .
C21 H21 0.9300 .
C22 C23 1.370(17) .
C22 C9 1.463(17) 7_665
C23 C24 1.380(18) .
C23 H23 0.9300 .
C24 C25 1.338(16) .
C25 H25 0.9300 .
C26 O16 1.203(14) .
C26 O15 1.276(14) .
C26 C27 1.500(17) .
C27 C32 1.367(17) .
C27 C28 1.420(16) .
C28 C29 1.384(16) .
C28 H28 0.9300 .
C29 C30 1.384(17) .
C29 C10 1.478(17) 4
C30 C31 1.358(17) .
C30 H30 0.9300 .
C31 C32 1.366(17) .
C32 H32 0.9300 .
O2 Zn1 1.943(8) 4_545
O3 Zn3 1.957(9) .
O4 Zn2 2.023(9) .
O5 Zn3 1.938(8) .
O6 Zn2 2.054(10) .
O7 Zn3 1.941(8) .
O9 Zn3 1.937(8) .
O10 Zn2 2.020(9) .
O11 Zn1 1.997(8) .
O12 Zn2 2.046(9) 5
O13 Zn1 1.949(8) .
O14 Zn2 2.012(10) 5
O15 Zn1 1.953(9) .
O16 Zn2 2.064(9) 5
Zn1 O2 1.943(8) 4
Zn2 O14 2.012(10) 5
Zn2 O12 2.046(9) 5
Zn2 O16 2.064(9) 5
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
C6 C1 C2 C3 0.1(18) . .
C7 C1 C2 C3 -178.6(11) . .
C1 C2 C3 C4 -1.0(18) . .
C1 C2 C3 C8 176.3(11) . .
C2 C3 C4 C5 3(2) . .
C8 C3 C4 C5 -174.5(13) . .
C3 C4 C5 C6 -4(2) . .
C3 C4 C5 Br1 -179.0(10) . .
C4 C5 C6 C1 3(2) . .
Br1 C5 C6 C1 178.0(11) . .
C2 C1 C6 C5 -1(2) . .
C7 C1 C6 C5 177.7(13) . .
C6 C1 C7 O1 2(2) . .
C2 C1 C7 O1 -179.0(13) . .
C6 C1 C7 O2 -178.0(13) . .
C2 C1 C7 O2 0.6(19) . .
C4 C3 C8 O3 171.1(12) . .
C2 C3 C8 O3 -6.2(18) . .
C4 C3 C8 O4 -6.3(19) . .
C2 C3 C8 O4 176.4(11) . .
O9 C11 C12 C13 21.2(16) . .
O10 C11 C12 C13 -160.0(11) . .
O9 C11 C12 C17 -164.7(11) . .
O10 C11 C12 C17 14.1(16) . .
C17 C12 C13 C14 4.0(17) . .
C11 C12 C13 C14 177.9(10) . .
C12 C13 C14 C15 -3.0(18) . .
C12 C13 C14 C18 178.9(10) . .
C13 C14 C15 C16 1.9(18) . .
C18 C14 C15 C16 -179.9(11) . .
C14 C15 C16 C17 -1.8(18) . .
C14 C15 C16 Br2 177.6(9) . .
C15 C16 C17 C12 2.7(17) . .
Br2 C16 C17 C12 -176.7(8) . .
C13 C12 C17 C16 -3.8(17) . .
C11 C12 C17 C16 -178.1(10) . .
C15 C14 C18 O12 -13.7(17) . .
C13 C14 C18 O12 164.4(11) . .
C15 C14 C18 O11 166.6(11) . .
C13 C14 C18 O11 -15.3(17) . .
O13 C19 C20 C25 168.2(11) . .
O14 C19 C20 C25 -7.8(18) . .
O13 C19 C20 C21 -13.1(18) . .
O14 C19 C20 C21 170.9(11) . .
C25 C20 C21 C22 1.6(19) . .
C19 C20 C21 C22 -177.1(12) . .
C20 C21 C22 C23 -0.1(19) . .
C20 C21 C22 C9 174.1(11) . 7_665
C21 C22 C23 C24 -4(2) . .
C9 C22 C23 C24 -177.8(12) 7_665 .
C22 C23 C24 C25 6.1(19) . .
C22 C23 C24 Br3 -179.8(10) . .
C23 C24 C25 C20 -4.4(19) . .
Br3 C24 C25 C20 -178.3(9) . .
C21 C20 C25 C24 0.8(19) . .
C19 C20 C25 C24 179.5(12) . .
O16 C26 C27 C32 0.6(18) . .
O15 C26 C27 C32 -177.1(11) . .
O16 C26 C27 C28 -178.7(11) . .
O15 C26 C27 C28 3.7(16) . .
C32 C27 C28 C29 -1.5(18) . .
C26 C27 C28 C29 177.7(11) . .
C27 C28 C29 C30 2.3(19) . .
C27 C28 C29 C10 -178.4(11) . 4
C28 C29 C30 C31 -3(2) . .
C10 C29 C30 C31 178.1(12) 4 .
C29 C30 C31 C32 2(2) . .
C29 C30 C31 Br4 179.7(10) . .
C30 C31 C32 C27 -1(2) . .
Br4 C31 C32 C27 -178.9(9) . .
C28 C27 C32 C31 0.9(19) . .
C26 C27 C32 C31 -178.3(11) . .
O1 C7 O2 Zn1 1(2) . 4_545
C1 C7 O2 Zn1 -178.2(8) . 4_545
O4 C8 O3 Zn3 -11(2) . .
C3 C8 O3 Zn3 171.9(9) . .
O3 C8 O4 Zn2 -19(2) . .
C3 C8 O4 Zn2 158.2(9) . .
O6 C9 O5 Zn3 1.1(16) . .
C22 C9 O5 Zn3 -176.6(9) 7_655 .
O5 C9 O6 Zn2 -54(3) . .
C22 C9 O6 Zn2 123.6(19) 7_655 .
O8 C10 O7 Zn3 -2.8(19) . .
C29 C10 O7 Zn3 -175.8(8) 4_545 .
O10 C11 O9 Zn3 -12.5(16) . .
C12 C11 O9 Zn3 166.2(7) . .
O9 C11 O10 Zn2 -54(2) . .
C12 C11 O10 Zn2 127.6(13) . .
O12 C18 O11 Zn1 3.4(17) . .
C14 C18 O11 Zn1 -176.9(7) . .
O11 C18 O12 Zn2 73.2(18) . 5
C14 C18 O12 Zn2 -106.4(13) . 5
O14 C19 O13 Zn1 -7.0(15) . .
C20 C19 O13 Zn1 177.1(9) . .
O13 C19 O14 Zn2 69(3) . 5
C20 C19 O14 Zn2 -115(2) . 5
O16 C26 O15 Zn1 -5(2) . .
C27 C26 O15 Zn1 172.6(8) . .
O15 C26 O16 Zn2 25(2) . 5
C27 C26 O16 Zn2 -152.4(9) . 5
C19 O13 Zn1 O2 -170.5(8) . 4
C19 O13 Zn1 O15 -69.5(9) . .
C19 O13 Zn1 O11 69.2(9) . .
C26 O15 Zn1 O2 -176.9(12) . 4
C26 O15 Zn1 O13 69.0(13) . .
C26 O15 Zn1 O11 -65.0(13) . .
C18 O11 Zn1 O2 133.7(8) . 4
C18 O11 Zn1 O13 -103.8(8) . .
C18 O11 Zn1 O15 30.5(9) . .
C11 O10 Zn2 O14 -155.8(16) . 5
C11 O10 Zn2 O4 114.0(16) . .
C11 O10 Zn2 O12 -65.5(16) . 5
C11 O10 Zn2 O6 20.4(16) . .
C11 O10 Zn2 O16 -118(7) . 5
C8 O4 Zn2 O14 -110.5(13) . 5
C8 O4 Zn2 O10 -27.3(13) . .
C8 O4 Zn2 O12 117(25) . 5
C8 O4 Zn2 O6 65.2(13) . .
C8 O4 Zn2 O16 155.0(13) . 5
C9 O6 Zn2 O14 125(3) . 5
C9 O6 Zn2 O10 84(2) . .
C9 O6 Zn2 O4 -7(2) . .
C9 O6 Zn2 O12 174(2) . 5
C9 O6 Zn2 O16 -98(2) . 5
C11 O9 Zn3 O5 96.4(9) . .
C11 O9 Zn3 O7 -135.2(9) . .
C11 O9 Zn3 O3 -35.9(9) . .
C9 O5 Zn3 O9 -60.9(10) . .
C9 O5 Zn3 O7 172.6(8) . .
C9 O5 Zn3 O3 74.0(9) . .
C10 O7 Zn3 O9 -68.6(11) . .
C10 O7 Zn3 O5 64.6(11) . .
C10 O7 Zn3 O3 175.0(11) . .
C8 O3 Zn3 O9 81.8(13) . .
C8 O3 Zn3 O5 -55.6(14) . .
C8 O3 Zn3 O7 -168.6(13) . .
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 -0.016 -0.012 0.301 6843 2740 ' '
