#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:18:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179889 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/85/7018518.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_7018518
loop_
_publ_author_name
'Hauptvogel, Ines Maria'
'Bon, Volodymyr'
'Grünker, Ronny'
'Baburin, Igor A.'
'Senkovska, Irena'
'Mueller, Uwe'
'Kaskel, Stefan'
_publ_section_title
;
 A family of 2D and 3D coordination polymers involving a trigonal tritopic
 linker.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4172
_journal_page_last               4179
_journal_paper_doi               10.1039/c2dt12072k
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C90 H54 O15 Zn3'
_chemical_formula_weight         1571.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 115.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.127(5)
_cell_length_b                   41.811(8)
_cell_length_c                   20.186(4)
_cell_measurement_temperature    293(2)
_cell_volume                     18414(8)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.883
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       φ
_diffrn_radiation_monochromator  'Si-111 crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            96110
_diffrn_reflns_theta_full        36.87
_diffrn_reflns_theta_max         36.87
_diffrn_reflns_theta_min         1.21
_diffrn_source_type              'BL 14.2 beamline BESSY II'
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.448(4)
_refine_ls_extinction_coef       0.00014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         40518
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0567
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1113P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                27897
_reflns_number_total             40518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12072k.txt
_cod_data_source_block           DUT-41
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        18414(6)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7018518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'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
Zn1 Zn 0.09034(3) 0.339797(13) 0.04505(4) 0.12593(18) Uani 1 1 d .
Zn2 Zn 0.019193(11) 0.336679(6) -0.165311(14) 0.06296(7) Uani 1 1 d .
Zn3 Zn 0.163866(14) 0.390655(7) 0.24769(2) 0.08433(11) Uani 1 1 d .
O1 O 0.13296(11) 0.31647(7) -0.02779(15) 0.1114(8) Uani 1 1 d .
O2 O 0.09424(9) 0.31378(5) -0.15008(12) 0.0800(5) Uani 1 1 d .
O3 O 0.95919(9) 0.30989(5) -0.15299(14) 0.0922(6) Uani 1 1 d .
O4 O 0.99764(13) 0.31748(7) -0.03452(19) 0.1299(11) Uani 1 1 d .
O5 O 0.52579(13) -0.11737(5) -0.15496(16) 0.1011(7) Uani 1 1 d .
O6 O 0.56582(15) -0.11847(6) -0.03260(16) 0.1168(8) Uani 1 1 d .
O7 O -0.02279(12) 0.33787(6) -0.27851(13) 0.0985(7) Uani 1 1 d .
O8 O 0.18818(18) 0.36318(13) 0.1343(3) 0.1855(18) Uani 1 1 d .
O9 O 0.22883(12) 0.36285(7) 0.2474(2) 0.1200(9) Uani 1 1 d .
O10 O 0.20493(18) 0.39659(10) 0.3609(3) 0.1618(14) Uani 1 1 d .
O11 O 0.05367(10) 0.36743(5) 0.11991(13) 0.0891(6) Uani 1 1 d .
O12 O 0.09436(9) 0.36498(4) 0.24284(14) 0.0805(5) Uani 1 1 d .
O13 O 0.0954(5) 0.29535(11) 0.1132(3) 0.297(5) Uani 1 1 d .
O14 O 0.6827(4) -0.06806(15) 0.1936(6) 0.310(6) Uani 1 1 d D
O15 O 0.6058(5) -0.06368(11) 0.2222(3) 0.386(9) Uani 1 1 d D
C1 C 0.13484(12) 0.30892(7) -0.08704(19) 0.0802(8) Uani 1 1 d .
C2 C 0.95891(13) 0.30685(7) -0.0928(2) 0.0870(9) Uani 1 1 d .
C3 C 0.90901(13) 0.28693(7) -0.08855(19) 0.0833(8) Uani 1 1 d .
C4 C 0.86444(16) 0.27312(9) -0.1506(2) 0.1016(11) Uani 1 1 d .
H4 H 0.8670 0.2752 -0.1950 0.122 Uiso 1 1 calc R
C5 C 0.81500(16) 0.25597(9) -0.1479(2) 0.1023(11) Uani 1 1 d .
H5 H 0.7855 0.2470 -0.1904 0.123 Uiso 1 1 calc R
C6 C 0.90556(17) 0.28139(10) -0.0195(2) 0.1107(12) Uani 1 1 d .
H6 H 0.9366 0.2888 0.0240 0.133 Uiso 1 1 calc R
C7 C 0.85686(17) 0.26541(10) -0.0186(2) 0.1036(11) Uani 1 1 d .
H7 H 0.8543 0.2629 0.0258 0.124 Uiso 1 1 calc R
C8 C 0.5482(2) -0.10346(8) -0.0904(3) 0.1055(11) Uani 1 1 d .
C9 C 0.18975(12) 0.29091(7) -0.08395(17) 0.0768(7) Uani 1 1 d .
C10 C 0.19389(14) 0.27963(9) -0.14518(18) 0.0940(10) Uani 1 1 d .
H10 H 0.1612 0.2827 -0.1907 0.113 Uiso 1 1 calc R
C11 C 0.24492(13) 0.26402(9) -0.14110(17) 0.0867(8) Uani 1 1 d .
H11 H 0.2470 0.2579 -0.1843 0.104 Uiso 1 1 calc R
C12 C 0.29343(12) 0.25703(7) -0.07518(16) 0.0760(7) Uani 1 1 d .
C13 C 0.29069(15) 0.26855(11) -0.01334(19) 0.1111(13) Uani 1 1 d .
H13 H 0.3243 0.2655 0.0314 0.133 Uiso 1 1 calc R
C14 C 0.24004(16) 0.28450(11) -0.0143(2) 0.1134(13) Uani 1 1 d .
H14 H 0.2386 0.2909 0.0290 0.136 Uiso 1 1 calc R
C15 C 0.34747(12) 0.23962(6) -0.07307(15) 0.0717(6) Uani 1 1 d .
C16 C 0.34186(12) 0.21397(8) -0.11965(16) 0.0805(7) Uani 1 1 d .
H16 H 0.3029 0.2079 -0.1534 0.097 Uiso 1 1 calc R
C17 C 0.39118(12) 0.19758(7) -0.11753(17) 0.0792(7) Uani 1 1 d .
H17 H 0.3851 0.1807 -0.1498 0.095 Uiso 1 1 calc R
C18 C 0.45175(10) 0.20570(5) -0.06713(15) 0.0635(5) Uani 1 1 d .
C19 C 0.45789(13) 0.23193(8) -0.02328(18) 0.0874(8) Uani 1 1 d .
H19 H 0.4970 0.2392 0.0071 0.105 Uiso 1 1 calc R
C20 C 0.40764(14) 0.24775(8) -0.02320(19) 0.0905(9) Uani 1 1 d .
H20 H 0.4136 0.2641 0.0104 0.109 Uiso 1 1 calc R
C21 C 0.50403(11) 0.18716(6) -0.06682(15) 0.0638(5) Uani 1 1 d .
C22 C 0.55706(12) 0.20361(5) -0.06315(17) 0.0678(6) Uani 1 1 d .
H22 H 0.5609 0.2256 -0.0558 0.081 Uiso 1 1 calc R
C23 C 0.60363(11) 0.18580(6) -0.07084(16) 0.0666(6) Uani 1 1 d .
C24 C 0.65779(11) 0.20300(6) -0.07272(16) 0.0706(6) Uani 1 1 d .
C25 C 0.68466(14) 0.19209(7) -0.11688(19) 0.0855(8) Uani 1 1 d .
H25 H 0.6695 0.1736 -0.1444 0.103 Uiso 1 1 calc R
C26 C 0.73301(14) 0.20769(7) -0.1212(2) 0.0920(9) Uani 1 1 d .
H26 H 0.7480 0.2004 -0.1540 0.110 Uiso 1 1 calc R
C27 C 0.76005(13) 0.23415(7) -0.07767(17) 0.0787(7) Uani 1 1 d .
C28 C 0.81005(13) 0.25247(8) -0.08250(18) 0.0855(8) Uani 1 1 d .
C29 C 0.73216(15) 0.24541(8) -0.0343(2) 0.0913(9) Uani 1 1 d .
H29 H 0.7472 0.2640 -0.0075 0.110 Uiso 1 1 calc R
C30 C 0.68235(13) 0.22989(7) -0.02933(19) 0.0815(8) Uani 1 1 d .
H30 H 0.6662 0.2374 0.0022 0.098 Uiso 1 1 calc R
C31 C 0.59966(11) 0.15354(6) -0.07685(17) 0.0727(6) Uani 1 1 d .
H31 H 0.6311 0.1421 -0.0811 0.087 Uiso 1 1 calc R
C32 C 0.54843(12) 0.13678(5) -0.07685(17) 0.0718(7) Uani 1 1 d .
C33 C 0.54679(13) 0.10114(6) -0.08114(17) 0.0750(7) Uani 1 1 d .
C34 C 0.5275(2) 0.08319(7) -0.0368(3) 0.1133(14) Uani 1 1 d .
H34 H 0.5158 0.0932 -0.0037 0.136 Uiso 1 1 calc R
C35 C 0.5258(3) 0.05022(7) -0.0427(3) 0.142(2) Uani 1 1 d .
H35 H 0.5103 0.0386 -0.0152 0.171 Uiso 1 1 calc R
C36 C 0.54591(19) 0.03403(6) -0.0867(2) 0.0982(10) Uani 1 1 d .
C37 C 0.5479(2) -0.00121(7) -0.0845(2) 0.1078(12) Uani 1 1 d .
C38 C 0.5677(2) -0.01833(9) -0.0222(2) 0.1181(12) Uani 1 1 d .
H38 H 0.5824 -0.0072 0.0220 0.142 Uiso 1 1 calc R
C39 C 0.5675(2) -0.05362(8) -0.0195(2) 0.1064(10) Uani 1 1 d .
H39 H 0.5774 -0.0649 0.0238 0.128 Uiso 1 1 calc R
C40 C 0.5512(2) -0.06900(8) -0.0879(2) 0.1111(12) Uani 1 1 d .
C41 C 0.5340(2) -0.05016(9) -0.1546(2) 0.1119(12) Uani 1 1 d .
H41 H 0.5239 -0.0604 -0.1992 0.134 Uiso 1 1 calc R
C42 C 0.5326(3) -0.01777(8) -0.1517(2) 0.1223(15) Uani 1 1 d .
H42 H 0.5215 -0.0061 -0.1946 0.147 Uiso 1 1 calc R
C43 C 0.56473(19) 0.05184(7) -0.1307(3) 0.1074(12) Uani 1 1 d .
H43 H 0.5779 0.0414 -0.1622 0.129 Uiso 1 1 calc R
C44 C 0.56447(17) 0.08545(6) -0.1291(2) 0.0981(11) Uani 1 1 d .
H44 H 0.5762 0.0971 -0.1603 0.118 Uiso 1 1 calc R
C45 C 0.50209(12) 0.15369(6) -0.07203(17) 0.0712(6) Uani 1 1 d .
H45 H 0.4684 0.1428 -0.0722 0.085 Uiso 1 1 calc R
C46 C 0.22728(18) 0.35338(12) 0.1911(3) 0.1220(14) Uani 1 1 d .
C47 C 0.28339(16) 0.33748(10) 0.1904(3) 0.1076(11) Uani 1 1 d .
C48 C 0.3277(2) 0.32309(12) 0.2551(3) 0.1268(15) Uani 1 1 d .
H48 H 0.3247 0.3243 0.2995 0.152 Uiso 1 1 calc R
C49 C 0.3740(2) 0.30764(11) 0.2489(3) 0.1208(13) Uani 1 1 d .
H49 H 0.4010 0.2966 0.2901 0.145 Uiso 1 1 calc R
C50 C 0.38508(13) 0.30649(8) 0.19028(19) 0.0856(8) Uani 1 1 d .
C51 C 0.3441(2) 0.32613(13) 0.1262(3) 0.1269(14) Uani 1 1 d .
H51 H 0.3527 0.3285 0.0857 0.152 Uiso 1 1 calc R
C52 C 0.2935(2) 0.34071(11) 0.1279(3) 0.1274(15) Uani 1 1 d .
H52 H 0.2666 0.3525 0.0880 0.153 Uiso 1 1 calc R
C53 C 0.43746(13) 0.29072(7) 0.1844(2) 0.0876(8) Uani 1 1 d .
C54 C 0.45725(16) 0.26100(8) 0.2182(2) 0.0987(10) Uani 1 1 d .
H54 H 0.4384 0.2520 0.2454 0.118 Uiso 1 1 calc R
C55 C 0.50511(13) 0.24474(7) 0.2113(2) 0.0892(9) Uani 1 1 d .
H55 H 0.5172 0.2249 0.2338 0.107 Uiso 1 1 calc R
C56 C 0.53494(12) 0.25722(6) 0.17211(16) 0.0720(6) Uani 1 1 d .
C57 C 0.51551(13) 0.28735(6) 0.14075(17) 0.0772(7) Uani 1 1 d .
H57 H 0.5351 0.2967 0.1147 0.093 Uiso 1 1 calc R
C58 C 0.46887(13) 0.30356(6) 0.14683(18) 0.0813(7) Uani 1 1 d .
H58 H 0.4579 0.3236 0.1254 0.098 Uiso 1 1 calc R
C59 C 0.58545(11) 0.24027(6) 0.16537(15) 0.0672(6) Uani 1 1 d .
C60 C 0.63311(11) 0.25621(6) 0.16024(14) 0.0645(5) Uani 1 1 d .
H60 H 0.6330 0.2784 0.1594 0.077 Uiso 1 1 calc R
C61 C 0.68232(10) 0.23949(6) 0.15627(13) 0.0612(5) Uani 1 1 d .
C62 C 0.73626(11) 0.25777(6) 0.15778(14) 0.0648(5) Uani 1 1 d .
C63 C 0.79470(12) 0.24500(7) 0.19164(18) 0.0781(7) Uani 1 1 d .
H63 H 0.7998 0.2245 0.2111 0.094 Uiso 1 1 calc R
C64 C 0.84528(13) 0.26195(8) 0.19711(19) 0.0831(7) Uani 1 1 d .
H64 H 0.8842 0.2533 0.2226 0.100 Uiso 1 1 calc R
C65 C 0.83891(12) 0.29201(7) 0.16486(16) 0.0740(6) Uani 1 1 d .
C66 C 0.89272(11) 0.31112(7) 0.17014(15) 0.0730(6) Uani 1 1 d .
C67 C 0.89081(14) 0.32931(8) 0.11219(19) 0.0887(8) Uani 1 1 d .
H67 H 0.8542 0.3312 0.0703 0.106 Uiso 1 1 calc R
C68 C 0.94206(15) 0.34462(8) 0.1154(2) 0.0911(8) Uani 1 1 d .
H68 H 0.9399 0.3563 0.0752 0.109 Uiso 1 1 calc R
C69 C 0.99510(13) 0.34302(7) 0.17539(18) 0.0757(7) Uani 1 1 d .
C70 C 0.05268(14) 0.35967(7) 0.18043(19) 0.0779(7) Uani 1 1 d .
C71 C 0.99921(16) 0.32499(9) 0.2366(2) 0.0933(9) Uani 1 1 d .
H71 H 1.0355 0.3245 0.2793 0.112 Uiso 1 1 calc R
C72 C 0.94918(16) 0.30843(9) 0.23186(17) 0.0930(9) Uani 1 1 d .
H72 H 0.9524 0.2951 0.2702 0.112 Uiso 1 1 calc R
C73 C 0.77804(13) 0.30496(7) 0.12952(18) 0.0825(7) Uani 1 1 d .
H73 H 0.7718 0.3253 0.1091 0.099 Uiso 1 1 calc R
C74 C 0.72991(12) 0.28740(7) 0.12610(18) 0.0793(7) Uani 1 1 d .
H74 H 0.6907 0.2958 0.1011 0.095 Uiso 1 1 calc R
C75 C 0.68147(11) 0.20656(6) 0.15461(14) 0.0667(6) Uani 1 1 d .
H75 H 0.7136 0.1954 0.1513 0.080 Uiso 1 1 calc R
C76 C 0.63159(11) 0.18949(6) 0.15793(15) 0.0658(5) Uani 1 1 d .
C77 C 0.58483(11) 0.20613(5) 0.16213(15) 0.0667(6) Uani 1 1 d .
H77 H 0.5517 0.1951 0.1629 0.080 Uiso 1 1 calc R
C78 C 0.63304(12) 0.15358(6) 0.16108(17) 0.0739(6) Uani 1 1 d .
C79 C 0.65380(16) 0.13573(7) 0.12072(18) 0.0855(8) Uani 1 1 d .
H79 H 0.6680 0.1459 0.0900 0.103 Uiso 1 1 calc R
C80 C 0.6545(2) 0.10309(8) 0.1237(2) 0.0989(10) Uani 1 1 d .
H80 H 0.6706 0.0917 0.0964 0.119 Uiso 1 1 calc R
C81 C 0.63187(17) 0.08640(7) 0.1667(2) 0.0919(8) Uani 1 1 d .
C82 C 0.6115(2) 0.10462(8) 0.2094(2) 0.1044(11) Uani 1 1 d .
H82 H 0.5979 0.0946 0.2407 0.125 Uiso 1 1 calc R
C83 C 0.61148(16) 0.13815(7) 0.2055(2) 0.0925(9) Uani 1 1 d .
H83 H 0.5967 0.1501 0.2334 0.111 Uiso 1 1 calc R
C84 C 0.63733(17) 0.05107(5) 0.1782(2) 0.1086(12) Uani 1 1 d G
C85 C 0.68479(18) 0.03394(7) 0.1732(3) 0.198(4) Uani 1 1 d G
H85 H 0.7152 0.0446 0.1653 0.238 Uiso 1 1 calc R
C86 C 0.6867(2) 0.00083(7) 0.1800(3) 0.199(3) Uani 1 1 d GD
H86 H 0.7185 -0.0106 0.1767 0.239 Uiso 1 1 calc R
C87 C 0.6412(2) -0.01515(5) 0.1918(2) 0.146(2) Uani 1 1 d GD
C88 C 0.5938(2) 0.00197(7) 0.1968(3) 0.294(7) Uani 1 1 d GD
H88 H 0.5633 -0.0087 0.2047 0.353 Uiso 1 1 calc R
C89 C 0.59183(19) 0.03508(7) 0.1900(3) 0.216(4) Uani 1 1 d G
H89A H 0.5601 0.0465 0.1933 0.259 Uiso 1 1 calc R
C90 C 0.6431(4) -0.05149(11) 0.2017(4) 0.186(4) 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 0.0060 0.0030 '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'
O O 0.0180 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.0350 2.0980 '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 Zn1 O13 168.9(3) 3_455 .
O6 Zn1 O4 86.59(13) 3_455 1_455
O13 Zn1 O4 83.0(3) . 1_455
O6 Zn1 O1 86.61(11) 3_455 .
O13 Zn1 O1 96.59(16) . .
O4 Zn1 O1 87.12(10) 1_455 .
O6 Zn1 O11 90.43(9) 3_455 .
O13 Zn1 O11 87.17(15) . .
O4 Zn1 O11 97.26(9) 1_455 .
O1 Zn1 O11 174.57(9) . .
O6 Zn1 O8 94.93(16) 3_455 .
O13 Zn1 O8 95.4(3) . .
O4 Zn1 O8 177.63(14) 1_455 .
O1 Zn1 O8 94.78(12) . .
O11 Zn1 O8 80.93(12) . .
O3 Zn2 O5 126.54(11) 1_455 3_455
O3 Zn2 O2 113.05(9) 1_455 .
O5 Zn2 O2 116.26(10) 3_455 .
O3 Zn2 O7 96.66(11) 1_455 .
O5 Zn2 O7 94.27(11) 3_455 .
O2 Zn2 O7 99.77(9) . .
O9 Zn3 O12 110.17(9) . .
O9 Zn3 O10 93.91(15) . .
O12 Zn3 O10 96.69(13) . .
O9 Zn3 O14 97.5(3) . 3_455
O12 Zn3 O14 139.6(3) . 3_455
O10 Zn3 O14 110.5(3) . 3_455
O9 Zn3 O15 155.4(2) . 3_455
O12 Zn3 O15 91.0(2) . 3_455
O10 Zn3 O15 96.09(18) . 3_455
O14 Zn3 O15 57.9(2) 3_455 3_455
O9 Zn3 C90 126.4(2) . 3_455
O12 Zn3 C90 117.9(2) . 3_455
O10 Zn3 C90 102.30(19) . 3_455
O14 Zn3 C90 29.08(14) 3_455 3_455
O15 Zn3 C90 29.11(13) 3_455 3_455
C1 O1 Zn1 155.3(2) . .
C1 O2 Zn2 120.81(17) . .
C2 O3 Zn2 120.7(2) . 1_655
C2 O4 Zn1 157.0(2) . 1_655
C8 O5 Zn2 121.8(2) . 3_545
C8 O6 Zn1 159.8(3) . 3_545
C46 O8 Zn1 132.4(4) . .
C46 O9 Zn3 120.2(3) . .
C70 O11 Zn1 131.04(18) . .
C70 O12 Zn3 116.78(19) . .
C90 O14 Zn3 92.2(5) . 3_545
C90 O15 Zn3 87.5(4) . 3_545
O2 C1 O1 126.7(2) . .
O2 C1 C9 114.8(3) . .
O1 C1 C9 118.4(3) . .
O3 C2 O4 125.9(3) . .
O3 C2 C3 117.4(3) . .
O4 C2 C3 116.6(3) . .
C4 C3 C6 117.5(3) . .
C4 C3 C2 121.0(3) . .
C6 C3 C2 121.5(3) . .
C3 C4 C5 121.4(3) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
C28 C5 C4 120.6(3) . .
C28 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C7 C6 C3 119.8(3) . .
C7 C6 H6 120.1 . .
C3 C6 H6 120.1 . .
C6 C7 C28 122.4(3) . .
C6 C7 H7 118.8 . .
C28 C7 H7 118.8 . .
O6 C8 O5 123.0(3) . .
O6 C8 C40 118.9(4) . .
O5 C8 C40 118.1(4) . .
C10 C9 C14 117.6(2) . .
C10 C9 C1 122.6(3) . .
C14 C9 C1 119.7(3) . .
C11 C10 C9 121.5(3) . .
C11 C10 H10 119.2 . .
C9 C10 H10 119.2 . .
C10 C11 C12 122.2(3) . .
C10 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C13 C12 C11 117.1(2) . .
C13 C12 C15 122.3(3) . .
C11 C12 C15 120.5(2) . .
C12 C13 C14 122.9(3) . .
C12 C13 H13 118.5 . .
C14 C13 H13 118.5 . .
C13 C14 C9 118.4(3) . .
C13 C14 H14 120.8 . .
C9 C14 H14 120.8 . .
C16 C15 C20 116.2(2) . .
C16 C15 C12 121.9(2) . .
C20 C15 C12 121.9(2) . .
C17 C16 C15 122.4(3) . .
C17 C16 H16 118.8 . .
C15 C16 H16 118.8 . .
C16 C17 C18 121.5(2) . .
C16 C17 H17 119.3 . .
C18 C17 H17 119.3 . .
C19 C18 C17 116.5(2) . .
C19 C18 C21 123.9(2) . .
C17 C18 C21 119.5(2) . .
C18 C19 C20 121.9(3) . .
C18 C19 H19 119.1 . .
C20 C19 H19 119.1 . .
C19 C20 C15 121.3(2) . .
C19 C20 H20 119.3 . .
C15 C20 H20 119.3 . .
C45 C21 C22 119.0(2) . .
C45 C21 C18 121.45(19) . .
C22 C21 C18 119.5(2) . .
C23 C22 C21 118.62(19) . .
C23 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
C31 C23 C22 120.4(2) . .
C31 C23 C24 120.2(2) . .
C22 C23 C24 119.4(2) . .
C25 C24 C30 118.7(2) . .
C25 C24 C23 120.6(2) . .
C30 C24 C23 120.7(2) . .
C26 C25 C24 121.9(2) . .
C26 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C25 C26 C27 121.4(3) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C26 C27 C29 116.3(2) . .
C26 C27 C28 123.4(2) . .
C29 C27 C28 119.8(2) . .
C5 C28 C7 118.1(3) . .
C5 C28 C27 121.8(3) . .
C7 C28 C27 120.0(3) . .
C27 C29 C30 123.1(3) . .
C27 C29 H29 118.5 . .
C30 C29 H29 118.5 . .
C24 C30 C29 118.3(2) . .
C24 C30 H30 120.8 . .
C29 C30 H30 120.8 . .
C23 C31 C32 121.3(2) . .
C23 C31 H31 119.3 . .
C32 C31 H31 119.3 . .
C45 C32 C31 119.0(2) . .
C45 C32 C33 121.4(2) . .
C31 C32 C33 119.6(2) . .
C44 C33 C34 118.9(2) . .
C44 C33 C32 120.5(2) . .
C34 C33 C32 120.6(2) . .
C35 C34 C33 119.2(3) . .
C35 C34 H34 120.4 . .
C33 C34 H34 120.4 . .
C36 C35 C34 123.2(3) . .
C36 C35 H35 118.4 . .
C34 C35 H35 118.4 . .
C35 C36 C43 117.4(3) . .
C35 C36 C37 119.6(3) . .
C43 C36 C37 123.0(3) . .
C38 C37 C42 118.4(3) . .
C38 C37 C36 123.7(4) . .
C42 C37 C36 117.7(3) . .
C37 C38 C39 124.1(4) . .
C37 C38 H38 117.9 . .
C39 C38 H38 117.9 . .
C40 C39 C38 114.9(4) . .
C40 C39 H39 122.5 . .
C38 C39 H39 122.5 . .
C39 C40 C8 118.5(3) . .
C39 C40 C41 120.3(3) . .
C8 C40 C41 121.1(4) . .
C42 C41 C40 120.1(4) . .
C42 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C41 C42 C37 121.7(3) . .
C41 C42 H42 119.1 . .
C37 C42 H42 119.1 . .
C36 C43 C44 121.3(3) . .
C36 C43 H43 119.4 . .
C44 C43 H43 119.4 . .
C33 C44 C43 119.9(3) . .
C33 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C32 C45 C21 121.4(2) . .
C32 C45 H45 119.3 . .
C21 C45 H45 119.3 . .
O9 C46 O8 119.3(4) . .
O9 C46 C47 119.5(4) . .
O8 C46 C47 118.7(5) . .
C52 C47 C48 121.5(3) . .
C52 C47 C46 118.0(4) . .
C48 C47 C46 120.1(4) . .
C49 C48 C47 116.6(4) . .
C49 C48 H48 121.7 . .
C47 C48 H48 121.7 . .
C50 C49 C48 126.5(4) . .
C50 C49 H49 116.7 . .
C48 C49 H49 116.7 . .
C49 C50 C53 126.6(3) . .
C49 C50 C51 116.3(3) . .
C53 C50 C51 116.7(3) . .
C52 C51 C50 119.2(4) . .
C52 C51 H51 120.4 . .
C50 C51 H51 120.4 . .
C51 C52 C47 118.7(4) . .
C51 C52 H52 120.7 . .
C47 C52 H52 120.7 . .
C58 C53 C54 117.2(2) . .
C58 C53 C50 123.9(3) . .
C54 C53 C50 118.9(3) . .
C55 C54 C53 120.6(3) . .
C55 C54 H54 119.7 . .
C53 C54 H54 119.7 . .
C56 C55 C54 121.9(3) . .
C56 C55 H55 119.0 . .
C54 C55 H55 119.0 . .
C55 C56 C57 116.4(2) . .
C55 C56 C59 121.9(2) . .
C57 C56 C59 121.7(2) . .
C58 C57 C56 122.5(3) . .
C58 C57 H57 118.8 . .
C56 C57 H57 118.8 . .
C57 C58 C53 121.4(3) . .
C57 C58 H58 119.3 . .
C53 C58 H58 119.3 . .
C60 C59 C77 118.4(2) . .
C60 C59 C56 122.0(2) . .
C77 C59 C56 119.6(2) . .
C59 C60 C61 121.2(2) . .
C59 C60 H60 119.4 . .
C61 C60 H60 119.4 . .
C75 C61 C60 119.5(2) . .
C75 C61 C62 120.9(2) . .
C60 C61 C62 119.4(2) . .
C74 C62 C63 117.8(2) . .
C74 C62 C61 121.9(2) . .
C63 C62 C61 120.4(2) . .
C64 C63 C62 121.5(2) . .
C64 C63 H63 119.2 . .
C62 C63 H63 119.2 . .
C63 C64 C65 120.7(3) . .
C63 C64 H64 119.6 . .
C65 C64 H64 119.6 . .
C64 C65 C73 117.2(2) . .
C64 C65 C66 122.1(3) . .
C73 C65 C66 120.6(3) . .
C67 C66 C72 117.7(2) . .
C67 C66 C65 121.5(3) . .
C72 C66 C65 120.4(2) . .
C68 C67 C66 121.0(3) . .
C68 C67 H67 119.5 . .
C66 C67 H67 119.5 . .
C69 C68 C67 121.0(3) . .
C69 C68 H68 119.5 . .
C67 C68 H68 119.5 . .
C68 C69 C71 120.1(3) . .
C68 C69 C70 122.2(3) . 1_655
C71 C69 C70 117.7(3) . 1_655
O12 C70 O11 125.8(3) . .
O12 C70 C69 117.9(3) . 1_455
O11 C70 C69 116.3(3) . 1_455
C72 C71 C69 118.8(3) . .
C72 C71 H71 120.6 . .
C69 C71 H71 120.6 . .
C71 C72 C66 121.2(3) . .
C71 C72 H72 119.4 . .
C66 C72 H72 119.4 . .
C74 C73 C65 119.6(3) . .
C74 C73 H73 120.2 . .
C65 C73 H73 120.2 . .
C73 C74 C62 123.0(3) . .
C73 C74 H74 118.5 . .
C62 C74 H74 118.5 . .
C61 C75 C76 120.2(2) . .
C61 C75 H75 119.9 . .
C76 C75 H75 119.9 . .
C77 C76 C75 119.1(2) . .
C77 C76 C78 120.9(2) . .
C75 C76 C78 119.8(2) . .
C76 C77 C59 121.5(2) . .
C76 C77 H77 119.3 . .
C59 C77 H77 119.3 . .
C79 C78 C83 118.4(3) . .
C79 C78 C76 122.4(2) . .
C83 C78 C76 119.2(2) . .
C78 C79 C80 121.8(3) . .
C78 C79 H79 119.1 . .
C80 C79 H79 119.1 . .
C79 C80 C81 121.8(3) . .
C79 C80 H80 119.1 . .
C81 C80 H80 119.1 . .
C82 C81 C80 116.6(3) . .
C82 C81 C84 118.5(3) . .
C80 C81 C84 124.1(3) . .
C81 C82 C83 120.4(3) . .
C81 C82 H82 119.8 . .
C83 C82 H82 119.8 . .
C78 C83 C82 120.9(3) . .
C78 C83 H83 119.6 . .
C82 C83 H83 119.6 . .
C85 C84 C89 120.0 . .
C85 C84 C81 121.3(2) . .
C89 C84 C81 118.6(2) . .
C86 C85 C84 120.0 . .
C86 C85 H85 120.0 . .
C84 C85 H85 120.0 . .
C85 C86 C87 120.0 . .
C85 C86 H86 120.0 . .
C87 C86 H86 120.0 . .
C88 C87 C86 120.0 . .
C88 C87 C90 118.7(5) . .
C86 C87 C90 121.2(5) . .
C87 C88 C89 120.0 . .
C87 C88 H88 120.0 . .
C89 C88 H88 120.0 . .
C88 C89 C84 120.0 . .
C88 C89 H89A 120.0 . .
C84 C89 H89A 120.0 . .
O14 C90 O15 121.2(6) . .
O14 C90 C87 121.0(7) . .
O15 C90 C87 117.6(6) . .
O14 C90 Zn3 58.7(4) . 3_545
O15 C90 Zn3 63.4(4) . 3_545
C87 C90 Zn3 167.0(5) . 3_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O6 2.249(3) 3_455
Zn1 O13 2.284(4) .
Zn1 O4 2.321(3) 1_455
Zn1 O1 2.337(2) .
Zn1 O11 2.354(2) .
Zn1 O8 2.478(5) .
Zn2 O3 1.9286(19) 1_455
Zn2 O5 1.932(2) 3_455
Zn2 O2 1.9529(18) .
Zn2 O7 2.067(2) .
Zn3 O9 1.954(2) .
Zn3 O12 1.9581(18) .
Zn3 O10 2.081(5) .
Zn3 O14 2.192(7) 3_455
Zn3 O15 2.293(7) 3_455
Zn3 C90 2.562(5) 3_455
O1 C1 1.257(4) .
O2 C1 1.247(4) .
O3 C2 1.225(4) .
O3 Zn2 1.9287(19) 1_655
O4 C2 1.231(5) .
O4 Zn1 2.321(3) 1_655
O5 C8 1.314(5) .
O5 Zn2 1.932(2) 3_545
O6 C8 1.230(5) .
O6 Zn1 2.249(3) 3_545
O8 C46 1.204(7) .
O9 C46 1.189(6) .
O11 C70 1.274(4) .
O12 C70 1.251(4) .
O14 C90 1.246(5) .
O14 Zn3 2.192(7) 3_545
O15 C90 1.248(5) .
O15 Zn3 2.293(7) 3_545
C1 C9 1.502(3) .
C2 C3 1.496(3) .
C3 C4 1.381(5) .
C3 C6 1.449(5) .
C4 C5 1.413(4) .
C4 H4 0.9300 .
C5 C28 1.382(5) .
C5 H5 0.9300 .
C6 C7 1.359(4) .
C6 H6 0.9300 .
C7 C28 1.410(5) .
C7 H7 0.9300 .
C8 C40 1.443(5) .
C9 C10 1.366(4) .
C9 C14 1.436(5) .
C10 C11 1.365(4) .
C10 H10 0.9300 .
C11 C12 1.377(4) .
C11 H11 0.9300 .
C12 C13 1.366(4) .
C12 C15 1.478(3) .
C13 C14 1.385(4) .
C13 H13 0.9300 .
C14 H14 0.9300 .
C15 C16 1.394(4) .
C15 C20 1.410(4) .
C16 C17 1.358(4) .
C16 H16 0.9300 .
C17 C18 1.420(4) .
C17 H17 0.9300 .
C18 C19 1.377(4) .
C18 C21 1.478(3) .
C19 C20 1.382(4) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 C45 1.403(3) .
C21 C22 1.426(3) .
C22 C23 1.411(3) .
C22 H22 0.9300 .
C23 C31 1.354(4) .
C23 C24 1.506(3) .
C24 C25 1.384(4) .
C24 C30 1.393(4) .
C25 C26 1.371(4) .
C25 H25 0.9300 .
C26 C27 1.390(4) .
C26 H26 0.9300 .
C27 C29 1.393(4) .
C27 C28 1.467(4) .
C29 C30 1.407(3) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 C32 1.421(3) .
C31 H31 0.9300 .
C32 C45 1.361(3) .
C32 C33 1.492(3) .
C33 C44 1.379(4) .
C33 C34 1.392(4) .
C34 C35 1.383(5) .
C34 H34 0.9300 .
C35 C36 1.360(5) .
C35 H35 0.9300 .
C36 C43 1.377(5) .
C36 C37 1.474(4) .
C37 C38 1.345(6) .
C37 C42 1.424(6) .
C38 C39 1.476(5) .
C38 H38 0.9300 .
C39 C40 1.418(6) .
C39 H39 0.9300 .
C40 C41 1.459(6) .
C41 C42 1.356(5) .
C41 H41 0.9300 .
C42 H42 0.9300 .
C43 C44 1.406(4) .
C43 H43 0.9300 .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C47 1.514(5) .
C47 C52 1.389(7) .
C47 C48 1.421(7) .
C48 C49 1.342(6) .
C48 H48 0.9300 .
C49 C50 1.321(6) .
C49 H49 0.9300 .
C50 C53 1.475(4) .
C50 C51 1.494(6) .
C51 C52 1.379(6) .
C51 H51 0.9300 .
C52 H52 0.9300 .
C53 C58 1.389(4) .
C53 C54 1.399(5) .
C54 C55 1.397(4) .
C54 H54 0.9300 .
C55 C56 1.379(4) .
C55 H55 0.9300 .
C56 C57 1.398(4) .
C56 C59 1.466(3) .
C57 C58 1.363(4) .
C57 H57 0.9300 .
C58 H58 0.9300 .
C59 C60 1.371(3) .
C59 C77 1.429(3) .
C60 C61 1.409(3) .
C60 H60 0.9300 .
C61 C75 1.377(3) .
C61 C62 1.498(3) .
C62 C74 1.372(4) .
C62 C63 1.385(4) .
C63 C64 1.374(4) .
C63 H63 0.9300 .
C64 C65 1.393(4) .
C64 H64 0.9300 .
C65 C73 1.437(4) .
C65 C66 1.489(3) .
C66 C67 1.380(4) .
C66 C72 1.404(4) .
C67 C68 1.369(4) .
C67 H67 0.9300 .
C68 C69 1.336(5) .
C68 H68 0.9300 .
C69 C71 1.414(5) .
C69 C70 1.518(4) 1_655
C70 C69 1.518(4) 1_455
C71 C72 1.359(4) .
C71 H71 0.9300 .
C72 H72 0.9300 .
C73 C74 1.351(4) .
C73 H73 0.9300 .
C74 H74 0.9300 .
C75 C76 1.425(3) .
C75 H75 0.9300 .
C76 C77 1.359(3) .
C76 C78 1.502(3) .
C77 H77 0.9300 .
C78 C79 1.349(4) .
C78 C83 1.375(4) .
C79 C80 1.366(4) .
C79 H79 0.9300 .
C80 C81 1.393(5) .
C80 H80 0.9300 .
C81 C82 1.388(5) .
C81 C84 1.492(4) .
C82 C83 1.404(4) .
C82 H82 0.9300 .
C83 H83 0.9300 .
C84 C85 1.3900 .
C84 C89 1.3900 .
C85 C86 1.3900 .
C85 H85 0.9300 .
C86 C87 1.3900 .
C86 H86 0.9300 .
C87 C88 1.3900 .
C87 C90 1.531(4) .
C88 C89 1.3900 .
C88 H88 0.9300 .
C89 H89A 0.9300 .
C90 Zn3 2.563(5) 3_545
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 Zn1 O1 C1 -42.3(6) 3_455 .
O13 Zn1 O1 C1 127.0(6) . .
O4 Zn1 O1 C1 44.5(6) 1_455 .
O11 Zn1 O1 C1 -99.3(11) . .
O8 Zn1 O1 C1 -137.0(6) . .
O3 Zn2 O2 C1 -81.2(2) 1_455 .
O5 Zn2 O2 C1 77.4(2) 3_455 .
O7 Zn2 O2 C1 177.2(2) . .
O6 Zn1 O8 C46 -178.9(5) 3_455 .
O13 Zn1 O8 C46 5.2(5) . .
O4 Zn1 O8 C46 51(4) 1_455 .
O1 Zn1 O8 C46 -91.9(5) . .
O11 Zn1 O8 C46 91.4(5) . .
O12 Zn3 O9 C46 84.3(4) . .
O10 Zn3 O9 C46 -177.1(4) . .
O14 Zn3 O9 C46 -65.8(5) 3_455 .
O15 Zn3 O9 C46 -63.3(6) 3_455 .
C90 Zn3 O9 C46 -68.7(4) 3_455 .
O6 Zn1 O11 C70 -177.9(3) 3_455 .
O13 Zn1 O11 C70 13.0(4) . .
O4 Zn1 O11 C70 95.5(3) 1_455 .
O1 Zn1 O11 C70 -121.1(10) . .
O8 Zn1 O11 C70 -83.0(3) . .
O9 Zn3 O12 C70 -92.5(2) . .
O10 Zn3 O12 C70 170.8(2) . .
O14 Zn3 O12 C70 37.7(5) 3_455 .
O15 Zn3 O12 C70 74.6(2) 3_455 .
C90 Zn3 O12 C70 63.1(3) 3_455 .
Zn2 O2 C1 O1 2.5(4) . .
Zn2 O2 C1 C9 179.77(18) . .
Zn1 O1 C1 O2 -4.0(8) . .
Zn1 O1 C1 C9 178.8(4) . .
Zn2 O3 C2 O4 -6.5(5) 1_655 .
Zn2 O3 C2 C3 177.1(2) 1_655 .
Zn1 O4 C2 O3 -13.7(10) 1_655 .
Zn1 O4 C2 C3 162.7(6) 1_655 .
O3 C2 C3 C4 -1.3(5) . .
O4 C2 C3 C4 -178.0(4) . .
O3 C2 C3 C6 178.7(3) . .
O4 C2 C3 C6 1.9(5) . .
C6 C3 C4 C5 4.0(6) . .
C2 C3 C4 C5 -176.0(3) . .
C3 C4 C5 C28 -0.2(6) . .
C4 C3 C6 C7 -5.4(6) . .
C2 C3 C6 C7 174.6(4) . .
C3 C6 C7 C28 3.0(7) . .
Zn1 O6 C8 O5 4.8(11) 3_545 .
Zn1 O6 C8 C40 -176.1(7) 3_545 .
Zn2 O5 C8 O6 -0.7(5) 3_545 .
Zn2 O5 C8 C40 -179.8(3) 3_545 .
O2 C1 C9 C10 -2.5(4) . .
O1 C1 C9 C10 175.0(3) . .
O2 C1 C9 C14 178.7(3) . .
O1 C1 C9 C14 -3.8(5) . .
C14 C9 C10 C11 -2.8(6) . .
C1 C9 C10 C11 178.3(3) . .
C9 C10 C11 C12 4.0(6) . .
C10 C11 C12 C13 -4.9(6) . .
C10 C11 C12 C15 179.0(3) . .
C11 C12 C13 C14 4.9(6) . .
C15 C12 C13 C14 -179.1(4) . .
C12 C13 C14 C9 -3.9(7) . .
C10 C9 C14 C13 2.7(6) . .
C1 C9 C14 C13 -178.4(4) . .
C13 C12 C15 C16 143.5(4) . .
C11 C12 C15 C16 -40.7(5) . .
C13 C12 C15 C20 -35.7(5) . .
C11 C12 C15 C20 140.2(4) . .
C20 C15 C16 C17 0.1(5) . .
C12 C15 C16 C17 -179.2(3) . .
C15 C16 C17 C18 0.2(5) . .
C16 C17 C18 C19 -3.1(4) . .
C16 C17 C18 C21 180.0(3) . .
C17 C18 C19 C20 6.0(5) . .
C21 C18 C19 C20 -177.3(3) . .
C18 C19 C20 C15 -6.0(6) . .
C16 C15 C20 C19 2.8(5) . .
C12 C15 C20 C19 -178.0(3) . .
C19 C18 C21 C45 140.1(3) . .
C17 C18 C21 C45 -43.2(4) . .
C19 C18 C21 C22 -41.7(4) . .
C17 C18 C21 C22 135.0(3) . .
C45 C21 C22 C23 5.0(4) . .
C18 C21 C22 C23 -173.3(3) . .
C21 C22 C23 C31 -4.2(4) . .
C21 C22 C23 C24 175.5(3) . .
C31 C23 C24 C25 35.4(4) . .
C22 C23 C24 C25 -144.3(3) . .
C31 C23 C24 C30 -143.7(3) . .
C22 C23 C24 C30 36.6(4) . .
C30 C24 C25 C26 -2.6(5) . .
C23 C24 C25 C26 178.3(3) . .
C24 C25 C26 C27 4.3(6) . .
C25 C26 C27 C29 -5.2(6) . .
C25 C26 C27 C28 -177.3(4) . .
C4 C5 C28 C7 -2.4(6) . .
C4 C5 C28 C27 -178.5(4) . .
C6 C7 C28 C5 1.0(6) . .
C6 C7 C28 C27 177.1(4) . .
C26 C27 C28 C5 32.0(5) . .
C29 C27 C28 C5 -139.8(4) . .
C26 C27 C28 C7 -144.0(4) . .
C29 C27 C28 C7 44.2(5) . .
C26 C27 C29 C30 4.9(6) . .
C28 C27 C29 C30 177.3(3) . .
C25 C24 C30 C29 2.2(5) . .
C23 C24 C30 C29 -178.7(3) . .
C27 C29 C30 C24 -3.5(6) . .
C22 C23 C31 C32 1.1(5) . .
C24 C23 C31 C32 -178.6(3) . .
C23 C31 C32 C45 1.2(5) . .
C23 C31 C32 C33 -178.0(3) . .
C45 C32 C33 C44 137.5(3) . .
C31 C32 C33 C44 -43.2(5) . .
C45 C32 C33 C34 -42.5(5) . .
C31 C32 C33 C34 136.7(4) . .
C44 C33 C34 C35 -0.8(7) . .
C32 C33 C34 C35 179.3(4) . .
C33 C34 C35 C36 4.2(9) . .
C34 C35 C36 C43 -4.5(9) . .
C34 C35 C36 C37 174.3(5) . .
C35 C36 C37 C38 -42.2(7) . .
C43 C36 C37 C38 136.4(5) . .
C35 C36 C37 C42 143.1(5) . .
C43 C36 C37 C42 -38.2(7) . .
C42 C37 C38 C39 -7.9(7) . .
C36 C37 C38 C39 177.4(4) . .
C37 C38 C39 C40 7.0(7) . .
C38 C39 C40 C8 -178.3(4) . .
C38 C39 C40 C41 -2.2(6) . .
O6 C8 C40 C39 -7.4(6) . .
O5 C8 C40 C39 171.7(4) . .
O6 C8 C40 C41 176.6(4) . .
O5 C8 C40 C41 -4.3(6) . .
C39 C40 C41 C42 -1.0(7) . .
C8 C40 C41 C42 175.0(4) . .
C40 C41 C42 C37 0.2(7) . .
C38 C37 C42 C41 4.2(7) . .
C36 C37 C42 C41 179.2(4) . .
C35 C36 C43 C44 1.3(7) . .
C37 C36 C43 C44 -177.4(4) . .
C34 C33 C44 C43 -2.2(6) . .
C32 C33 C44 C43 177.8(4) . .
C36 C43 C44 C33 1.9(7) . .
C31 C32 C45 C21 -0.2(4) . .
C33 C32 C45 C21 179.0(3) . .
C22 C21 C45 C32 -2.9(4) . .
C18 C21 C45 C32 175.4(3) . .
Zn3 O9 C46 O8 6.1(7) . .
Zn3 O9 C46 C47 168.0(3) . .
Zn1 O8 C46 O9 -101.4(6) . .
Zn1 O8 C46 C47 96.6(5) . .
O9 C46 C47 C52 -148.9(5) . .
O8 C46 C47 C52 13.0(7) . .
O9 C46 C47 C48 23.8(7) . .
O8 C46 C47 C48 -174.3(5) . .
C52 C47 C48 C49 -11.9(7) . .
C46 C47 C48 C49 175.7(4) . .
C47 C48 C49 C50 5.4(8) . .
C48 C49 C50 C53 177.1(5) . .
C48 C49 C50 C51 4.2(7) . .
C49 C50 C51 C52 -8.2(7) . .
C53 C50 C51 C52 178.2(4) . .
C50 C51 C52 C47 2.1(7) . .
C48 C47 C52 C51 8.0(7) . .
C46 C47 C52 C51 -179.5(5) . .
C49 C50 C53 C58 -139.8(4) . .
C51 C50 C53 C58 33.0(5) . .
C49 C50 C53 C54 40.3(6) . .
C51 C50 C53 C54 -146.8(4) . .
C58 C53 C54 C55 -2.5(6) . .
C50 C53 C54 C55 177.4(3) . .
C53 C54 C55 C56 0.7(6) . .
C54 C55 C56 C57 1.2(5) . .
C54 C55 C56 C59 179.5(3) . .
C55 C56 C57 C58 -1.3(5) . .
C59 C56 C57 C58 -179.6(3) . .
C56 C57 C58 C53 -0.6(5) . .
C54 C53 C58 C57 2.4(5) . .
C50 C53 C58 C57 -177.4(3) . .
C55 C56 C59 C60 -147.5(3) . .
C57 C56 C59 C60 30.7(4) . .
C55 C56 C59 C77 34.1(4) . .
C57 C56 C59 C77 -147.7(3) . .
C77 C59 C60 C61 -3.8(4) . .
C56 C59 C60 C61 177.8(2) . .
C59 C60 C61 C75 2.6(4) . .
C59 C60 C61 C62 -174.3(2) . .
C75 C61 C62 C74 148.7(3) . .
C60 C61 C62 C74 -34.5(4) . .
C75 C61 C62 C63 -31.3(4) . .
C60 C61 C62 C63 145.6(3) . .
C74 C62 C63 C64 3.5(4) . .
C61 C62 C63 C64 -176.6(3) . .
C62 C63 C64 C65 -3.7(5) . .
C63 C64 C65 C73 3.2(4) . .
C63 C64 C65 C66 179.6(3) . .
C64 C65 C66 C67 142.5(3) . .
C73 C65 C66 C67 -41.3(4) . .
C64 C65 C66 C72 -30.7(4) . .
C73 C65 C66 C72 145.5(3) . .
C72 C66 C67 C68 -1.0(5) . .
C65 C66 C67 C68 -174.4(3) . .
C66 C67 C68 C69 -1.6(5) . .
C67 C68 C69 C71 0.8(5) . .
C67 C68 C69 C70 179.8(3) . 1_655
Zn3 O12 C70 O11 5.6(3) . .
Zn3 O12 C70 C69 -173.38(17) . 1_455
Zn1 O11 C70 O12 89.0(3) . .
Zn1 O11 C70 C69 -92.1(3) . 1_455
C68 C69 C71 C72 2.7(5) . .
C70 C69 C71 C72 -176.4(3) 1_655 .
C69 C71 C72 C66 -5.4(5) . .
C67 C66 C72 C71 4.6(5) . .
C65 C66 C72 C71 178.1(3) . .
C64 C65 C73 C74 -2.8(4) . .
C66 C65 C73 C74 -179.2(3) . .
C65 C73 C74 C62 2.8(5) . .
C63 C62 C74 C73 -3.1(4) . .
C61 C62 C74 C73 177.0(3) . .
C60 C61 C75 C76 -0.9(4) . .
C62 C61 C75 C76 176.0(2) . .
C61 C75 C76 C77 0.5(4) . .
C61 C75 C76 C78 -176.0(3) . .
C75 C76 C77 C59 -1.8(4) . .
C78 C76 C77 C59 174.7(3) . .
C60 C59 C77 C76 3.4(4) . .
C56 C59 C77 C76 -178.2(3) . .
C77 C76 C78 C79 142.9(3) . .
C75 C76 C78 C79 -40.6(4) . .
C77 C76 C78 C83 -35.9(4) . .
C75 C76 C78 C83 140.6(3) . .
C83 C78 C79 C80 -0.8(5) . .
C76 C78 C79 C80 -179.6(3) . .
C78 C79 C80 C81 2.3(6) . .
C79 C80 C81 C82 -3.4(6) . .
C79 C80 C81 C84 -173.4(4) . .
C80 C81 C82 C83 3.1(6) . .
C84 C81 C82 C83 173.7(4) . .
C79 C78 C83 C82 0.5(6) . .
C76 C78 C83 C82 179.4(3) . .
C81 C82 C83 C78 -1.8(6) . .
C82 C81 C84 C85 -143.1(4) . .
C80 C81 C84 C85 26.7(5) . .
C82 C81 C84 C89 40.5(5) . .
C80 C81 C84 C89 -149.7(4) . .
C89 C84 C85 C86 0.0 . .
C81 C84 C85 C86 -176.3(3) . .
C84 C85 C86 C87 0.0 . .
C85 C86 C87 C88 0.0 . .
C85 C86 C87 C90 -178.3(4) . .
C86 C87 C88 C89 0.0 . .
C90 C87 C88 C89 178.3(4) . .
C87 C88 C89 C84 0.0 . .
C85 C84 C89 C88 0.0 . .
C81 C84 C89 C88 176.4(3) . .
Zn3 O14 C90 O15 -11.1(9) 3_545 .
Zn3 O14 C90 C87 164.8(5) 3_545 .
Zn3 O15 C90 O14 10.6(9) 3_545 .
Zn3 O15 C90 C87 -165.5(5) 3_545 .
C88 C87 C90 O14 175.8(8) . .
C86 C87 C90 O14 -5.9(10) . .
C88 C87 C90 O15 -8.1(8) . .
C86 C87 C90 O15 170.2(5) . .
C88 C87 C90 Zn3 -99(3) . 3_545
C86 C87 C90 Zn3 79(3) . 3_545
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 0.089 0.000 0.038 6234 2124 ' '
2 0.589 0.500 -0.022 6234 2124 ' '
