#------------------------------------------------------------------------------
#$Date: 2019-11-17 10:15:13 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229294 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/73/7047306.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_7047306
loop_
_publ_author_name
'Sun, Xiaodong'
'Ma, Yali'
'Zhao, Jun'
'Li, Dong-Sheng'
'Li, Guanghua'
'Zhang, Lirong'
'Liu, Yunling'
_publ_section_title
;
 Tuning the gate opening pressure of a flexible doubly interpenetrated
 metal-organic framework through ligand functionalization.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13158
_journal_page_last               13163
_journal_paper_doi               10.1039/c8dt02544d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C138 H118 N4 O33 Zn8'
_chemical_formula_sum            'C138 H118 N4 O33 Zn8'
_chemical_formula_weight         2883.32
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-24 deposited with the CCDC.
2018-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   21.613(3)
_cell_length_b                   21.613(3)
_cell_length_c                   78.182(16)
_cell_measurement_reflns_used    65434
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.052
_cell_measurement_theta_min      1.206
_cell_volume                     31628(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       92
_diffrn_reflns_limit_l_min       -92
_diffrn_reflns_number            65434
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.052
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_min         1.206
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.7318
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.908
_exptl_crystal_description       block
_exptl_crystal_F_000             8868
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details
;
 Flack x determined using 2729 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         12454
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.075
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1141P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1811
_refine_ls_wR_factor_ref         0.2002
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7124
_reflns_number_total             12454
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02544d2.cif
_cod_data_source_block           bbb
_cod_depositor_comments          'Adding full bibliography for 7047306.cif.'
_cod_original_cell_volume        31627(11)
_cod_database_code               7047306
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.35471(9) 0.76011(9) 0.12481(2) 0.0541(5) Uani 1 1 d . . .
Zn2 Zn 0.3333 0.6667 0.09104(4) 0.0898(11) Uani 1 3 d S T P
Zn3 Zn 0.97929(9) 0.90802(9) 0.26053(2) 0.0550(5) Uani 1 1 d . . .
Zn4 Zn 1.0000 1.0000 0.29433(4) 0.0931(12) Uani 1 3 d S T P
O1 O 0.4371(4) 0.8009(4) 0.14019(10) 0.057(3) Uani 1 1 d . . .
O2 O 0.4766(5) 0.7239(6) 0.13893(13) 0.078(3) Uani 1 1 d . . .
O3 O 0.7100(6) 1.2067(6) 0.27576(16) 0.095(4) Uani 1 1 d . U .
O4 O 0.6542(7) 1.2261(7) 0.25856(17) 0.153(4) Uani 1 1 d . U .
O5 O 0.3333 0.6667 0.1160(2) 0.052(4) Uani 1 3 d S T P
O6 O 0.8989(6) 0.8661(6) 0.24509(15) 0.089(4) Uani 1 1 d . . .
O7 O 0.8548(5) 0.9432(5) 0.24698(14) 0.081(3) Uani 1 1 d . . .
O8 O 0.6219(6) 0.4587(6) 0.10989(15) 0.088(4) Uani 1 1 d . U .
O9 O 0.6319(4) 0.3952(4) 0.13344(10) 0.078(2) Uani 1 1 d . U .
O10 O 1.0000 1.0000 0.26819(17) 0.055(4) Uani 1 3 d S T P
C1 C 0.7182(4) 0.9655(5) 0.18794(11) 0.064(4) Uani 1 1 d G . .
C2 C 0.7068(4) 1.0059(5) 0.20004(12) 0.067(5) Uani 1 1 d G . .
H2 H 0.6636 1.0057 0.2002 0.080 Uiso 1 1 calc R U .
C3 C 0.7599(5) 1.0465(5) 0.21185(11) 0.065(4) Uani 1 1 d G . .
C4 C 0.8243(4) 1.0469(5) 0.21155(11) 0.074(4) Uani 1 1 d G . .
H4 H 0.8598 1.0741 0.2194 0.089 Uiso 1 1 calc R U .
C5 C 0.8357(4) 1.0065(6) 0.19944(14) 0.092(5) Uani 1 1 d G U .
C6 C 0.7826(5) 0.9658(5) 0.18763(12) 0.085(6) Uani 1 1 d G . .
H6 H 0.7902 0.9388 0.1795 0.102 Uiso 1 1 calc R U .
C7 C 0.6621(4) 0.9215(4) 0.17461(11) 0.059(4) Uani 1 1 d G . .
C8 C 0.6124(5) 0.9409(4) 0.16956(13) 0.082(5) Uani 1 1 d G . .
H8 H 0.6184 0.9850 0.1728 0.098 Uiso 1 1 calc R U .
C9 C 0.5539(4) 0.8945(5) 0.15969(13) 0.089(6) Uani 1 1 d G . .
H9 H 0.5207 0.9075 0.1563 0.107 Uiso 1 1 calc R U .
C10 C 0.5451(4) 0.8286(4) 0.15488(11) 0.055(4) Uani 1 1 d G . .
C11 C 0.5947(5) 0.8092(4) 0.15993(13) 0.075(4) Uani 1 1 d G U .
H11 H 0.5888 0.7651 0.1567 0.090 Uiso 1 1 calc R U .
C12 C 0.6532(5) 0.8557(5) 0.16980(13) 0.088(5) Uani 1 1 d G U .
H12 H 0.6864 0.8427 0.1732 0.106 Uiso 1 1 calc R U .
C13 C 0.4854(7) 0.7841(8) 0.14360(16) 0.044(3) Uani 1 1 d . . .
C14 C 0.7435(5) 1.0878(5) 0.22466(11) 0.074(4) Uani 1 1 d G U .
C15 C 0.7732(5) 1.0991(5) 0.24092(13) 0.106(6) Uani 1 1 d G U .
H15 H 0.8013 1.0793 0.2439 0.127 Uiso 1 1 calc R U .
C16 C 0.7610(5) 1.1400(6) 0.25271(9) 0.084(4) Uani 1 1 d G U .
H16 H 0.7809 1.1475 0.2636 0.100 Uiso 1 1 calc R U .
C17 C 0.7191(5) 1.1696(5) 0.24823(11) 0.077(4) Uani 1 1 d G U .
C18 C 0.6894(5) 1.1583(5) 0.23197(12) 0.115(5) Uani 1 1 d G U .
H18 H 0.6613 1.1781 0.2290 0.138 Uiso 1 1 calc R U .
C19 C 0.7016(5) 1.1174(5) 0.22018(9) 0.086(4) Uani 1 1 d G U .
H19 H 0.6817 1.1098 0.2093 0.103 Uiso 1 1 calc R U .
C20 C 0.7149(8) 1.2325(9) 0.2577(2) 0.101(5) Uani 1 1 d . U .
C21 C 0.9043(7) 1.0058(7) 0.19964(17) 0.079(4) Uani 1 1 d . U .
H21A H 0.9344 1.0367 0.2086 0.118 Uiso 1 1 calc R U .
H21B H 0.8948 0.9580 0.2017 0.118 Uiso 1 1 calc R U .
H21C H 0.9278 1.0222 0.1888 0.118 Uiso 1 1 calc R U .
C22 C 0.6156(4) 0.7016(5) 0.19738(10) 0.071(5) Uani 1 1 d G . .
C23 C 0.6272(5) 0.6617(6) 0.18518(13) 0.092(6) Uani 1 1 d G U .
H23 H 0.6690 0.6593 0.1854 0.111 Uiso 1 1 calc R U .
C24 C 0.5764(6) 0.6253(6) 0.17259(11) 0.083(5) Uani 1 1 d G . .
C25 C 0.5139(5) 0.6288(5) 0.17219(11) 0.085(5) Uani 1 1 d G . .
H25 H 0.4798 0.6044 0.1638 0.103 Uiso 1 1 calc R U .
C26 C 0.5022(4) 0.6686(6) 0.18438(14) 0.078(5) Uani 1 1 d G . .
C27 C 0.5531(5) 0.7050(5) 0.19698(12) 0.077(5) Uani 1 1 d G . .
H27 H 0.5453 0.7317 0.2051 0.092 Uiso 1 1 calc R U .
C28 C 0.6793(4) 0.7506(4) 0.20858(11) 0.072(4) Uani 1 1 d G . .
C29 C 0.7241(5) 0.7268(4) 0.21467(12) 0.074(4) Uani 1 1 d G U .
H29 H 0.7180 0.6831 0.2110 0.089 Uiso 1 1 calc R U .
C30 C 0.7781(5) 0.7682(5) 0.22620(12) 0.071(5) Uani 1 1 d G . .
H30 H 0.8081 0.7522 0.2303 0.086 Uiso 1 1 calc R U .
C31 C 0.7873(4) 0.8334(5) 0.23165(12) 0.071(5) Uani 1 1 d G . .
C32 C 0.7424(5) 0.8573(4) 0.22557(13) 0.083(5) Uani 1 1 d G . .
H32 H 0.7485 0.9010 0.2292 0.100 Uiso 1 1 calc R U .
C33 C 0.6884(5) 0.8159(5) 0.21403(12) 0.071(4) Uani 1 1 d G U .
H33 H 0.6584 0.8318 0.2100 0.085 Uiso 1 1 calc R U .
C34 C 0.8570(10) 0.8878(10) 0.2419(2) 0.092(6) Uani 1 1 d . . .
C35 C 0.5790(5) 0.5707(5) 0.16119(10) 0.084(5) Uani 1 1 d G U .
C36 C 0.5700(6) 0.5744(5) 0.14369(11) 0.090(5) Uani 1 1 d G . .
H36 H 0.5549 0.6049 0.1395 0.107 Uiso 1 1 calc R U .
C37 C 0.5835(6) 0.5325(5) 0.13252(8) 0.100(6) Uani 1 1 d G . .
H37 H 0.5775 0.5350 0.1208 0.119 Uiso 1 1 calc R U .
C38 C 0.6060(5) 0.4869(5) 0.13885(11) 0.109(6) Uani 1 1 d G U .
C39 C 0.6151(4) 0.4833(4) 0.15635(12) 0.086(3) Uani 1 1 d G U .
H39 H 0.6301 0.4528 0.1606 0.103 Uiso 1 1 calc R U .
C40 C 0.6016(5) 0.5252(5) 0.16752(8) 0.083(3) Uani 1 1 d G U .
H40 H 0.6076 0.5227 0.1792 0.100 Uiso 1 1 calc R U .
C41 C 0.6344(7) 0.4602(7) 0.12401(17) 0.078(4) Uani 1 1 d . U .
C42 C 0.4371(8) 0.6817(8) 0.1815(2) 0.108(5) Uani 1 1 d . U .
H42A H 0.4079 0.6520 0.1723 0.162 Uiso 1 1 calc R U .
H42B H 0.4091 0.6701 0.1917 0.162 Uiso 1 1 calc R U .
H42C H 0.4549 0.7310 0.1786 0.162 Uiso 1 1 calc R U .
O11 O 0.3661(8) 0.7061(7) 0.0649(2) 0.040(4) Uani 0.3333 1 d . U P
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
O3 Zn1 O1 103.2(5) 12_464 .
O3 Zn1 O5 119.6(6) 12_464 .
O1 Zn1 O5 111.9(4) . .
O3 Zn1 O2 105.1(5) 12_464 2_665
O1 Zn1 O2 104.3(4) . 2_665
O5 Zn1 O2 111.4(4) . 2_665
O5 Zn2 O11 158.9(4) . 3_565
O5 Zn2 O11 158.9(4) . 2_665
O11 Zn2 O11 36.4(6) 3_565 2_665
O5 Zn2 O11 158.9(4) . .
O11 Zn2 O11 36.4(6) 3_565 .
O11 Zn2 O11 36.4(6) 2_665 .
O5 Zn2 O4 88.3(4) . 12_464
O11 Zn2 O4 112.9(5) 3_565 12_464
O11 Zn2 O4 82.2(5) 2_665 12_464
O11 Zn2 O4 80.3(5) . 12_464
O5 Zn2 O4 88.3(4) . 11_444
O11 Zn2 O4 82.2(5) 3_565 11_444
O11 Zn2 O4 80.3(5) 2_665 11_444
O11 Zn2 O4 112.9(5) . 11_444
O4 Zn2 O4 119.91(4) 12_464 11_444
O5 Zn2 O4 88.3(4) . 10_664
O11 Zn2 O4 80.3(5) 3_565 10_664
O11 Zn2 O4 112.9(5) 2_665 10_664
O11 Zn2 O4 82.2(5) . 10_664
O4 Zn2 O4 119.91(4) 12_464 10_664
O4 Zn2 O4 119.91(4) 11_444 10_664
O10 Zn3 O6 111.9(4) . .
O10 Zn3 O7 112.4(4) . 2_765
O6 Zn3 O7 103.5(5) . 2_765
O10 Zn3 O8 121.6(5) . 18_554
O6 Zn3 O8 102.0(5) . 18_554
O7 Zn3 O8 103.6(4) 2_765 18_554
O10 Zn3 Zn3 34.71(18) . 2_765
O6 Zn3 Zn3 122.7(4) . 2_765
O7 Zn3 Zn3 77.6(4) 2_765 2_765
O8 Zn3 Zn3 134.1(4) 18_554 2_765
O10 Zn3 Zn3 34.71(18) . 3_675
O6 Zn3 Zn3 77.4(3) . 3_675
O7 Zn3 Zn3 126.6(3) 2_765 3_675
O8 Zn3 Zn3 128.9(4) 18_554 3_675
Zn3 Zn3 Zn3 60.0 2_765 3_675
O9 Zn4 O9 114.5(2) 16_664 17_654
O9 Zn4 O9 114.5(2) 16_664 18_554
O9 Zn4 O9 114.5(2) 17_654 18_554
O9 Zn4 O10 103.8(3) 16_664 .
O9 Zn4 O10 103.8(3) 17_654 .
O9 Zn4 O10 103.8(3) 18_554 .
C13 O1 Zn1 132.9(8) . .
C13 O2 Zn1 134.3(9) . 3_565
C20 O3 Zn1 111.6(9) . 18_564
C20 O4 Zn2 108.2(11) . 16_664
Zn1 O5 Zn1 108.4(5) 2_665 3_565
Zn1 O5 Zn1 108.4(5) 2_665 .
Zn1 O5 Zn1 108.4(5) 3_565 .
Zn1 O5 Zn2 110.5(4) 2_665 .
Zn1 O5 Zn2 110.5(4) 3_565 .
Zn1 O5 Zn2 110.5(4) . .
C34 O6 Zn3 127.4(12) . .
C34 O7 Zn3 124.9(11) . 3_675
C41 O8 Zn3 120.7(11) . 12_454
C41 O9 Zn4 132.6(7) . 10_664
Zn3 O10 Zn3 110.6(4) 2_765 .
Zn3 O10 Zn3 110.6(4) 2_765 3_675
Zn3 O10 Zn3 110.6(4) . 3_675
Zn3 O10 Zn4 108.3(4) 2_765 .
Zn3 O10 Zn4 108.3(4) . .
Zn3 O10 Zn4 108.3(4) 3_675 .
C2 C1 C6 120.0 . .
C2 C1 C7 121.6(7) . .
C6 C1 C7 118.4(7) . .
C1 C2 C3 120.0 . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 C14 117.1(7) . .
C4 C3 C14 122.9(7) . .
C5 C4 C3 120.0 . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120.0 . .
C6 C5 C21 120.7(8) . .
C4 C5 C21 119.2(8) . .
C5 C6 C1 120.0 . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C8 C7 C12 120.0 . .
C8 C7 C1 120.1(6) . .
C12 C7 C1 119.0(6) . .
C9 C8 C7 120.0 . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 120.0 . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C11 C10 C9 120.0 . .
C11 C10 C13 122.3(8) . .
C9 C10 C13 117.6(8) . .
C10 C11 C12 120.0 . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C11 C12 C7 120.0 . .
C11 C12 H12 120.0 . .
C7 C12 H12 120.0 . .
O2 C13 O1 119.9(12) . .
O2 C13 C10 118.7(11) . .
O1 C13 C10 120.8(12) . .
C15 C14 C19 120.0 . .
C15 C14 C3 119.4(8) . .
C19 C14 C3 120.5(8) . .
C14 C15 C16 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 C18 120.0 . .
C16 C17 C20 127.3(9) . .
C18 C17 C20 110.9(9) . .
C17 C18 C19 120.0 . .
C17 C18 H18 120.0 . .
C19 C18 H18 120.0 . .
C18 C19 C14 120.0 . .
C18 C19 H19 120.0 . .
C14 C19 H19 120.0 . .
O4 C20 O3 91.9(13) . .
O4 C20 C17 115.8(14) . .
O3 C20 C17 98.3(11) . .
C5 C21 H21A 109.5 . .
C5 C21 H21B 109.4 . .
H21A C21 H21B 109.5 . .
C5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C27 120.0 . .
C23 C22 C28 116.4(7) . .
C27 C22 C28 122.6(7) . .
C22 C23 C24 120.0 . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 C35 116.7(8) . .
C23 C24 C35 122.3(8) . .
C24 C25 C26 120.0 . .
C24 C25 H25 120.0 . .
C26 C25 H25 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 C42 121.5(8) . .
C25 C26 C42 117.7(9) . .
C26 C27 C22 120.0 . .
C26 C27 H27 120.0 . .
C22 C27 H27 120.0 . .
C29 C28 C33 120.0 . .
C29 C28 C22 119.5(7) . .
C33 C28 C22 120.2(7) . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C28 C29 H29 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 C34 120.4(11) . .
C32 C31 C34 118.6(11) . .
C31 C32 C33 120.0 . .
C31 C32 H32 120.0 . .
C33 C32 H32 120.0 . .
C32 C33 C28 120.0 . .
C32 C33 H33 120.0 . .
C28 C33 H33 120.0 . .
O6 C34 O7 131.8(17) . .
O6 C34 C31 115.3(16) . .
O7 C34 C31 112.4(17) . .
C36 C35 C40 120.0 . .
C36 C35 C24 118.5(7) . .
C40 C35 C24 120.7(7) . .
C37 C36 C35 120.0 . .
C37 C36 H36 120.0 . .
C35 C36 H36 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 C41 128.4(8) . .
C37 C38 C41 110.0(8) . .
C38 C39 C40 120.0 . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
C39 C40 C35 120.0 . .
C39 C40 H40 120.0 . .
C35 C40 H40 120.0 . .
O8 C41 C38 127.3(13) . .
O8 C41 O9 122.2(12) . .
C38 C41 O9 98.0(9) . .
C26 C42 H42A 109.5 . .
C26 C42 H42B 109.4 . .
H42A C42 H42B 109.5 . .
C26 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O11 O11 O11 60.001(1) 3_565 2_665
O11 O11 Zn2 71.8(3) 3_565 .
O11 O11 Zn2 71.8(3) 2_665 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 1.919(12) 12_464
Zn1 O1 1.955(8) .
Zn1 O5 1.957(6) .
Zn1 O2 1.965(11) 2_665
Zn2 O5 1.955(17) .
Zn2 O11 2.192(16) 3_565
Zn2 O11 2.192(16) 2_665
Zn2 O11 2.192(16) .
Zn2 O4 2.197(14) 12_464
Zn2 O4 2.197(14) 11_444
Zn2 O4 2.197(14) 10_664
Zn3 O10 1.903(5) .
Zn3 O6 1.929(11) .
Zn3 O7 1.950(9) 2_765
Zn3 O8 1.953(11) 18_554
Zn3 Zn3 3.129(3) 2_765
Zn3 Zn3 3.129(3) 3_675
Zn4 O9 1.888(7) 16_664
Zn4 O9 1.888(8) 17_654
Zn4 O9 1.888(7) 18_554
Zn4 O10 2.044(14) .
O1 C13 1.294(13) .
O2 C13 1.271(15) .
O2 Zn1 1.965(11) 3_565
O3 C20 1.502(19) .
O3 Zn1 1.918(12) 18_564
O4 C20 1.249(18) .
O4 Zn2 2.197(14) 16_664
O5 Zn1 1.957(6) 2_665
O5 Zn1 1.957(6) 3_565
O6 C34 1.23(2) .
O7 C34 1.29(2) .
O7 Zn3 1.951(9) 3_675
O8 C41 1.133(16) .
O8 Zn3 1.953(11) 12_454
O9 C41 1.563(15) .
O9 Zn4 1.888(7) 10_664
O10 Zn3 1.903(5) 2_765
O10 Zn3 1.903(5) 3_675
C1 C2 1.3900 .
C1 C6 1.3900 .
C1 C7 1.519(8) .
C2 C3 1.3900 .
C2 H2 0.9300 .
C3 C4 1.3900 .
C3 C14 1.496(9) .
C4 C5 1.3900 .
C4 H4 0.9300 .
C5 C6 1.3900 .
C5 C21 1.490(13) .
C6 H6 0.9300 .
C7 C8 1.3900 .
C7 C12 1.3900 .
C8 C9 1.3900 .
C8 H8 0.9300 .
C9 C10 1.3900 .
C9 H9 0.9300 .
C10 C11 1.3900 .
C10 C13 1.458(14) .
C11 C12 1.3900 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C14 C15 1.3900 .
C14 C19 1.3900 .
C15 C16 1.3900 .
C15 H15 0.9300 .
C16 C17 1.3900 .
C16 H16 0.9300 .
C17 C18 1.3900 .
C17 C20 1.591(17) .
C18 C19 1.3900 .
C18 H18 0.9300 .
C19 H19 0.9300 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.3900 .
C22 C27 1.3900 .
C22 C28 1.525(9) .
C23 C24 1.3900 .
C23 H23 0.9300 .
C24 C25 1.3900 .
C24 C35 1.502(9) .
C25 C26 1.3900 .
C25 H25 0.9300 .
C26 C27 1.3900 .
C26 C42 1.584(17) .
C27 H27 0.9300 .
C28 C29 1.3900 .
C28 C33 1.3900 .
C29 C30 1.3900 .
C29 H29 0.9300 .
C30 C31 1.3900 .
C30 H30 0.9300 .
C31 C32 1.3900 .
C31 C34 1.588(18) .
C32 C33 1.3900 .
C32 H32 0.9300 .
C33 H33 0.9300 .
C35 C36 1.3900 .
C35 C40 1.3900 .
C36 C37 1.3900 .
C36 H36 0.9300 .
C37 C38 1.3900 .
C37 H37 0.9300 .
C38 C39 1.3900 .
C38 C41 1.553(14) .
C39 C40 1.3900 .
C39 H39 0.9300 .
C40 H40 0.9300 .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
O11 O11 1.37(2) 3_565
O11 O11 1.37(2) 2_665
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 -0.033 0.448 0.003 18722 4071 ' '
