#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/33/7103334.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_7103334
loop_
_publ_author_name
'Hou, Lei'
'Zhang, Jie-Peng'
'Chen, Xiao-Ming'
'Ng, Seik Weng'
_publ_section_title
;
 Two highly-connected, chiral, porous coordination polymers featuring
 novel heptanuclear metal carboxylate clusters.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4019
_journal_page_last               4021
_journal_paper_doi               10.1039/b809069f
_journal_year                    2008
_chemical_formula_sum            'C81 H49 Na0.5 O20.5 Zn4.75'
_chemical_formula_weight         1672.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           98
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_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            16
_cell_length_a                   32.4729(7)
_cell_length_b                   32.4729(7)
_cell_length_c                   47.6641(18)
_cell_measurement_reflns_used    4971
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.23
_cell_measurement_theta_min      2.28
_cell_volume                     50261(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.1136
_diffrn_reflns_av_sigmaI/netI    0.1558
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            80929
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.89
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_correction_T_min  0.7788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13536
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         24575
_refine_ls_number_restraints     199
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0592
_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)+(0.0271P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                11342
_reflns_number_total             24575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809069f.txt
_cod_data_source_block           complex_1
_cod_original_sg_symbol_H-M      I4(1)22
_cod_original_formula_sum        'C81 H49 Na0.50 O20.50 Zn4.75'
_cod_database_code               7103334
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x+1/2, z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x, z+3/4'
'x, -y+1/2, -z+1/4'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y, -z+3/4'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'-x+1, -y+1, z+1'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1, -z+3/4'
'y+1, x+1, -z+1'
'-x+1, y+1/2, -z+5/4'
'-y+1/2, -x+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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.98526(2) 1.11631(3) 0.102357(15) 0.0748(2) Uani 1 1 d . . .
Zn2 Zn 2.06697(2) 1.14893(3) 0.065382(17) 0.0798(3) Uani 1 1 d . . .
Zn3 Zn 1.82949(2) 1.47204(2) 0.295347(16) 0.0739(2) Uani 1 1 d . . .
Zn4 Zn 2.0000 1.0000 0.434679(17) 0.0427(2) Uani 1 2 d S . .
Zn5 Zn 1.910343(19) 1.01707(2) 0.455127(14) 0.05154(18) Uani 1 1 d . . .
Zn6 Zn 2.0000 1.0000 0.5000 0.0490(3) Uani 1 4 d S . .
Na1 Na 2.00944(9) 1.2500 0.1250 0.0629(9) Uani 1 2 d S . .
O1 O 1.97381(16) 1.11804(14) 0.14222(9) 0.0944(15) Uani 1 1 d . . .
O2 O 2.00804(14) 1.17703(14) 0.13734(8) 0.0717(13) Uani 1 1 d . . .
O3 O 1.96391(13) 1.02703(12) 0.40448(8) 0.0678(12) Uani 1 1 d . . .
O4 O 1.90765(13) 1.05610(12) 0.42288(8) 0.0653(12) Uani 1 1 d . . .
O5 O 1.87728(15) 1.43500(14) 0.29352(9) 0.0917(15) Uani 1 1 d . . .
O6 O 1.89542(18) 1.43042(14) 0.33909(11) 0.1044(18) Uani 1 1 d . . .
O7 O 2.11009(14) 1.18843(14) 0.07286(10) 0.0901(15) Uani 1 1 d . . .
O8 O 2.05935(14) 1.22739(13) 0.08814(9) 0.0761(13) Uani 1 1 d . . .
O11 O 2.46096(13) 1.39730(13) 0.05883(9) 0.0720(13) Uani 1 1 d . . .
O12 O 2.44679(11) 1.46342(14) 0.06699(9) 0.0724(12) Uani 1 1 d . . .
O13 O 2.06742(13) 0.71555(13) 0.20271(11) 0.0824(13) Uani 1 1 d . . .
O14 O 2.04198(13) 0.72563(12) 0.15954(10) 0.0735(13) Uani 1 1 d . . .
O15 O 2.36265(12) 0.96663(14) 0.27336(10) 0.0823(14) Uani 1 1 d . . .
O16 O 2.39081(15) 0.99114(18) 0.23428(10) 0.1159(19) Uani 1 1 d . . .
H16A H 2.4102 0.9971 0.2456 0.174 Uiso 1 1 d R . .
O17 O 2.08510(16) 1.10501(17) 0.08969(14) 0.141(2) Uani 1 1 d U . .
O18 O 2.02695(16) 1.07307(15) 0.10128(12) 0.1117(16) Uani 1 1 d U . .
O19 O 2.00935(11) 1.15703(10) 0.07632(7) 0.0613(11) Uani 1 1 d . . .
H19A H 2.0100 1.1791 0.0859 0.074 Uiso 1 1 calc R . .
O20 O 2.03255(9) 0.97334(9) 0.46768(6) 0.0415(8) Uani 1 1 d . . .
H20A H 2.0279 0.9476 0.4677 0.050 Uiso 1 1 calc R . .
O1W O 1.95257(10) 0.95257(10) 0.5000 0.0553(14) Uani 1 2 d S . .
C1 C 1.9921(2) 1.1518(3) 0.15159(12) 0.0704(19) Uani 1 1 d D . .
C2 C 1.98607(18) 1.15987(19) 0.18287(11) 0.0582(16) Uani 1 1 d D . .
C3 C 2.0018(2) 1.19373(19) 0.19501(12) 0.0637(17) Uani 1 1 d . . .
H3 H 2.0179 1.2116 0.1844 0.076 Uiso 1 1 calc R . .
C4 C 1.9946(2) 1.20217(19) 0.22207(12) 0.0677(18) Uani 1 1 d . . .
H4 H 2.0077 1.2248 0.2301 0.081 Uiso 1 1 calc R . .
C5 C 1.9686(2) 1.17853(19) 0.23874(13) 0.0660(18) Uani 1 1 d . . .
C6 C 1.9523(2) 1.1420(2) 0.22585(14) 0.085(2) Uani 1 1 d . . .
H6 H 1.9360 1.1240 0.2361 0.101 Uiso 1 1 calc R . .
C7 C 1.9609(2) 1.1343(2) 0.19892(14) 0.091(2) Uani 1 1 d D . .
H7 H 1.9496 1.1110 0.1906 0.110 Uiso 1 1 calc R . .
C8 C 1.95508(19) 1.1909(2) 0.26767(12) 0.0621(17) Uani 1 1 d . . .
C9 C 1.9442(2) 1.2319(2) 0.27152(13) 0.074(2) Uani 1 1 d . . .
H9 H 1.9440 1.2501 0.2564 0.089 Uiso 1 1 calc R . .
C10 C 1.9338(2) 1.24533(19) 0.29812(14) 0.0680(18) Uani 1 1 d . . .
C11 C 1.9329(2) 1.2160(2) 0.32033(13) 0.080(2) Uani 1 1 d . . .
H11 H 1.9241 1.2247 0.3379 0.096 Uiso 1 1 d R . .
C12 C 1.9443(2) 1.1753(2) 0.31685(13) 0.0699(19) Uani 1 1 d . . .
C13 C 1.9561(2) 1.16352(19) 0.28972(13) 0.0743(19) Uani 1 1 d . . .
H13 H 1.9639 1.1364 0.2864 0.089 Uiso 1 1 d R . .
C14 C 1.9415(2) 1.14520(19) 0.34066(13) 0.0750(19) Uani 1 1 d DU . .
C15 C 1.9088(3) 1.1445(2) 0.35838(15) 0.102(3) Uani 1 1 d U . .
H15 H 1.8868 1.1625 0.3562 0.122 Uiso 1 1 d R . .
C16 C 1.9075(2) 1.1156(2) 0.37899(14) 0.101(2) Uani 1 1 d U . .
H16 H 1.8855 1.1160 0.3914 0.122 Uiso 1 1 d R . .
C17 C 1.9395(2) 1.0863(2) 0.38270(13) 0.0653(18) Uani 1 1 d U . .
C18 C 1.9720(2) 1.0894(2) 0.36532(14) 0.080(2) Uani 1 1 d U . .
H18 H 1.9929 1.0700 0.3669 0.096 Uiso 1 1 d R . .
C19 C 1.9751(2) 1.1189(2) 0.34519(14) 0.089(2) Uani 1 1 d DU . .
H19 H 1.9989 1.1215 0.3345 0.107 Uiso 1 1 d R . .
C20 C 1.9366(2) 1.0540(2) 0.40516(13) 0.0557(16) Uani 1 1 d . . .
C21 C 1.9234(2) 1.2874(2) 0.30306(12) 0.076(2) Uani 1 1 d DU . .
C22 C 1.9046(3) 1.3108(2) 0.28256(14) 0.112(3) Uani 1 1 d DU . .
H22 H 1.8987 1.2979 0.2656 0.134 Uiso 1 1 d R . .
C23 C 1.8950(3) 1.3525(2) 0.28557(15) 0.111(3) Uani 1 1 d DU . .
H23 H 1.8819 1.3663 0.2711 0.133 Uiso 1 1 d R . .
C24 C 1.9021(2) 1.3737(2) 0.31037(13) 0.078(2) Uani 1 1 d DU . .
C25 C 1.9208(2) 1.3499(2) 0.33120(14) 0.104(2) Uani 1 1 d DU . .
H25 H 1.9252 1.3627 0.3484 0.125 Uiso 1 1 d R . .
C26 C 1.9322(2) 1.3089(2) 0.32748(14) 0.098(2) Uani 1 1 d DU . .
H26 H 1.9458 1.2951 0.3419 0.118 Uiso 1 1 d R . .
C27 C 1.8914(2) 1.4162(2) 0.31476(19) 0.078(2) Uani 1 1 d . . .
C28 C 2.0966(2) 1.2216(2) 0.08243(14) 0.0653(18) Uani 1 1 d D . .
C29 C 2.12725(12) 1.25537(12) 0.08713(9) 0.0676(18) Uani 1 1 d GD . .
C30 C 2.16917(14) 1.24792(10) 0.08411(9) 0.076(2) Uani 1 1 d G . .
H30 H 2.1783 1.2226 0.0775 0.091 Uiso 1 1 calc R . .
C31 C 2.19751(10) 1.27836(14) 0.09102(10) 0.086(2) Uani 1 1 d G . .
H31 H 2.2256 1.2734 0.0890 0.103 Uiso 1 1 calc R . .
C32 C 2.18393(12) 1.31625(12) 0.10094(9) 0.0696(18) Uani 1 1 d GD . .
C33 C 2.14201(13) 1.32370(10) 0.10396(8) 0.0694(18) Uani 1 1 d G . .
H33 H 2.1329 1.3491 0.1106 0.083 Uiso 1 1 calc R . .
C34 C 2.11367(10) 1.29326(13) 0.09705(9) 0.0717(19) Uani 1 1 d G . .
H34 H 2.0856 1.2982 0.0991 0.086 Uiso 1 1 calc R . .
C35 C 2.21401(17) 1.34693(19) 0.11344(13) 0.0634(17) Uani 1 1 d D . .
C36 C 2.2506(2) 1.35582(19) 0.10138(13) 0.0714(19) Uani 1 1 d . . .
H36 H 2.2572 1.3441 0.0841 0.086 Uiso 1 1 d R . .
C37 C 2.2784(2) 1.3832(2) 0.11422(14) 0.0707(19) Uani 1 1 d . . .
C38 C 2.2662(2) 1.3994(2) 0.14007(16) 0.082(2) Uani 1 1 d . . .
H38 H 2.2842 1.4176 0.1488 0.099 Uiso 1 1 d R . .
C39 C 2.2296(2) 1.39098(19) 0.15321(14) 0.0662(18) Uani 1 1 d . . .
C40 C 2.2043(2) 1.36469(19) 0.13929(14) 0.0729(19) Uani 1 1 d . . .
H40 H 2.1784 1.3592 0.1468 0.087 Uiso 1 1 d R . .
C41 C 2.21759(18) 1.4092(2) 0.17914(13) 0.0591(16) Uani 1 1 d . . .
C42 C 2.2261(2) 1.4477(2) 0.18724(14) 0.092(2) Uani 1 1 d . . .
H42 H 2.2424 1.4639 0.1756 0.110 Uiso 1 1 d R . .
C43 C 2.2127(2) 1.4643(2) 0.21186(16) 0.099(2) Uani 1 1 d U . .
H43 H 2.2184 1.4918 0.2157 0.118 Uiso 1 1 d R . .
C44 C 2.1904(2) 1.4411(2) 0.23141(15) 0.082(2) Uani 1 1 d U . .
C45 C 2.1811(2) 1.4008(2) 0.22394(17) 0.105(3) Uani 1 1 d . . .
H45 H 2.1662 1.3840 0.2360 0.126 Uiso 1 1 d R . .
C46 C 2.1940(3) 1.3853(2) 0.19732(16) 0.103(3) Uani 1 1 d . . .
H46 H 2.1878 1.3582 0.1924 0.123 Uiso 1 1 d R . .
C48 C 2.3191(2) 1.3939(2) 0.10157(15) 0.0786(19) Uani 1 1 d U . .
C49 C 2.3444(2) 1.3650(2) 0.09088(15) 0.091(2) Uani 1 1 d U . .
H49 H 2.3372 1.3373 0.0920 0.109 Uiso 1 1 d R . .
C50 C 2.3828(2) 1.3759(2) 0.07966(14) 0.084(2) Uani 1 1 d U . .
H50 H 2.3994 1.3554 0.0722 0.101 Uiso 1 1 d R . .
C51 C 2.39662(18) 1.41457(19) 0.07842(12) 0.0572(16) Uani 1 1 d U . .
C52 C 2.37017(19) 1.44402(19) 0.08924(14) 0.0711(18) Uani 1 1 d U . .
H52 H 2.3785 1.4714 0.0879 0.085 Uiso 1 1 d R . .
C53 C 2.3334(2) 1.4350(2) 0.10102(15) 0.084(2) Uani 1 1 d U . .
H53 H 2.3178 1.4562 0.1087 0.100 Uiso 1 1 d R . .
C54 C 2.4376(2) 1.4245(2) 0.06671(12) 0.0542(16) Uani 1 1 d . . .
C55 C 2.0667(2) 0.73293(19) 0.17949(18) 0.0699(19) Uani 1 1 d D . .
C56 C 2.09523(19) 0.76992(18) 0.17637(16) 0.0690(18) Uani 1 1 d D . .
C57 C 2.09591(19) 0.79072(19) 0.15170(14) 0.0699(19) Uani 1 1 d . . .
H57 H 2.0808 0.7817 0.1363 0.084 Uiso 1 1 d R . .
C58 C 2.12102(19) 0.8255(2) 0.15073(14) 0.077(2) Uani 1 1 d . . .
H58 H 2.1223 0.8398 0.1338 0.092 Uiso 1 1 d R . .
C59 C 2.14415(17) 0.8407(2) 0.17346(14) 0.0626(18) Uani 1 1 d . . .
C60 C 2.1435(2) 0.8176(2) 0.19693(15) 0.080(2) Uani 1 1 d . . .
H60 H 2.1609 0.8246 0.2117 0.096 Uiso 1 1 d R . .
C61 C 2.1201(2) 0.7832(2) 0.19946(15) 0.084(2) Uani 1 1 d . . .
H61 H 2.1195 0.7689 0.2163 0.101 Uiso 1 1 d R . .
C62 C 2.1636(2) 0.8818(2) 0.17101(13) 0.0713(19) Uani 1 1 d . . .
C63 C 2.1446(2) 0.9139(2) 0.15730(13) 0.073(2) Uani 1 1 d . . .
H63 H 2.1202 0.9086 0.1476 0.088 Uiso 1 1 d R . .
C64 C 2.1606(2) 0.9522(2) 0.15697(14) 0.076(2) Uani 1 1 d . . .
C65 C 2.1983(2) 0.9613(2) 0.16923(13) 0.083(2) Uani 1 1 d . . .
H65 H 2.2101 0.9873 0.1675 0.100 Uiso 1 1 d R . .
C66 C 2.2178(2) 0.9302(2) 0.18345(15) 0.088(2) Uani 1 1 d D . .
C67 C 2.20101(19) 0.8898(2) 0.18350(14) 0.081(2) Uani 1 1 d . . .
H67 H 2.2154 0.8684 0.1920 0.097 Uiso 1 1 d R . .
C68 C 2.25814(19) 0.9381(2) 0.19911(13) 0.101(2) Uani 1 1 d DU . .
C69 C 2.29337(19) 0.9500(3) 0.18502(15) 0.119(2) Uani 1 1 d DU . .
H69 H 2.2943 0.9533 0.1657 0.142 Uiso 1 1 d R . .
C70 C 2.3260(2) 0.9616(3) 0.20222(13) 0.113(2) Uani 1 1 d DU . .
H70 H 2.3502 0.9690 0.1931 0.135 Uiso 1 1 d R . .
C71 C 2.32889(19) 0.9594(2) 0.23100(12) 0.0831(19) Uani 1 1 d DU . .
C72 C 2.29365(18) 0.9443(2) 0.24334(14) 0.103(2) Uani 1 1 d DU . .
H72 H 2.2937 0.9407 0.2627 0.124 Uiso 1 1 d R . .
C73 C 2.2578(2) 0.9354(3) 0.22817(13) 0.113(2) Uani 1 1 d DU . .
H73 H 2.2342 0.9268 0.2376 0.136 Uiso 1 1 d R . .
C74 C 2.3644(2) 0.9721(2) 0.24666(18) 0.077(2) Uani 1 1 d . . .
C75 C 2.1357(2) 0.9847(2) 0.14305(15) 0.0669(19) Uani 1 1 d . . .
C76 C 2.0940(3) 0.9833(2) 0.14211(14) 0.100(2) Uani 1 1 d . . .
H76 H 2.0808 0.9613 0.1508 0.120 Uiso 1 1 d R . .
C77 C 2.0698(2) 1.0148(3) 0.12885(17) 0.107(3) Uani 1 1 d . . .
H77 H 2.0412 1.0133 0.1294 0.128 Uiso 1 1 d R . .
C78 C 2.0900(3) 1.0466(2) 0.11502(19) 0.099(2) Uani 1 1 d U . .
C79 C 2.1314(2) 1.0482(2) 0.11311(18) 0.106(3) Uani 1 1 d . . .
H79 H 2.1450 1.0695 0.1039 0.127 Uiso 1 1 d R . .
C80 C 2.1548(2) 1.0160(3) 0.12765(17) 0.104(3) Uani 1 1 d . . .
H80 H 2.1833 1.0162 0.1262 0.125 Uiso 1 1 d R . .
C81 C 2.0651(3) 1.0782(3) 0.1030(2) 0.114(2) Uani 1 1 d U . .
O9 O 2.18296(16) 1.49486(16) 0.26219(9) 0.0999(16) Uani 1 1 d . . .
O10 O 2.15632(17) 1.43467(15) 0.27450(10) 0.1015(16) Uani 1 1 d . . .
C47 C 2.1762(2) 1.4585(3) 0.25804(15) 0.0732(19) Uani 1 1 d U . .
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'
Na Na 0.0362 0.0249 '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
_geom_angle_publ_flag
O6 Zn1 O1 98.7(2) 4_584 . ?
O6 Zn1 O18 119.3(2) 4_584 . ?
O1 Zn1 O18 100.4(2) . . ?
O6 Zn1 O19 106.98(19) 4_584 . ?
O1 Zn1 O19 132.30(18) . . ?
O18 Zn1 O19 100.97(19) . . ?
O17 Zn2 O7 99.1(2) . . ?
O17 Zn2 O19 103.3(2) . . ?
O7 Zn2 O19 123.62(19) . . ?
O17 Zn2 O10 134.0(3) . 10_834 ?
O7 Zn2 O10 97.0(2) . 10_834 ?
O19 Zn2 O10 102.81(18) . 10_834 ?
O13 Zn3 O9 104.2(2) 16_785 11_874 ?
O13 Zn3 O19 122.61(18) 16_785 2_845 ?
O9 Zn3 O19 108.39(18) 11_874 2_845 ?
O13 Zn3 O5 101.1(2) 16_785 . ?
O9 Zn3 O5 117.7(2) 11_874 . ?
O19 Zn3 O5 103.62(17) 2_845 . ?
O3 Zn4 O3 91.0(2) . 11_864 ?
O3 Zn4 O20 93.56(13) . 11_864 ?
O3 Zn4 O20 175.19(14) 11_864 11_864 ?
O3 Zn4 O20 175.19(14) . . ?
O3 Zn4 O20 93.56(13) 11_864 . ?
O20 Zn4 O20 81.97(16) 11_864 . ?
O3 Zn4 O12 90.13(15) . 6_535 ?
O3 Zn4 O12 86.82(16) 11_864 6_535 ?
O20 Zn4 O12 94.80(15) 11_864 6_535 ?
O20 Zn4 O12 88.49(13) . 6_535 ?
O3 Zn4 O12 86.82(16) . 16_885 ?
O3 Zn4 O12 90.13(15) 11_864 16_885 ?
O20 Zn4 O12 88.49(13) 11_864 16_885 ?
O20 Zn4 O12 94.80(14) . 16_885 ?
O12 Zn4 O12 175.7(2) 6_535 16_885 ?
O3 Zn4 Zn6 134.52(11) . . ?
O3 Zn4 Zn6 134.52(11) 11_864 . ?
O20 Zn4 Zn6 40.98(8) 11_864 . ?
O20 Zn4 Zn6 40.98(8) . . ?
O12 Zn4 Zn6 92.17(11) 6_535 . ?
O12 Zn4 Zn6 92.17(11) 16_885 . ?
O3 Zn4 Zn5 145.85(12) . 11_864 ?
O3 Zn4 Zn5 67.08(11) 11_864 11_864 ?
O20 Zn4 Zn5 108.15(9) 11_864 11_864 ?
O20 Zn4 Zn5 38.45(8) . 11_864 ?
O12 Zn4 Zn5 113.19(11) 6_535 11_864 ?
O12 Zn4 Zn5 68.28(12) 16_885 11_864 ?
Zn6 Zn4 Zn5 71.796(18) . 11_864 ?
O3 Zn4 Zn5 67.08(11) . . ?
O3 Zn4 Zn5 145.85(12) 11_864 . ?
O20 Zn4 Zn5 38.45(8) 11_864 . ?
O20 Zn4 Zn5 108.15(9) . . ?
O12 Zn4 Zn5 68.28(12) 6_535 . ?
O12 Zn4 Zn5 113.19(11) 16_885 . ?
Zn6 Zn4 Zn5 71.796(18) . . ?
Zn5 Zn4 Zn5 143.59(4) 11_864 . ?
O15 Zn5 O20 123.33(17) 13_465 11_864 ?
O15 Zn5 O11 104.97(19) 13_465 6_535 ?
O20 Zn5 O11 116.55(15) 11_864 6_535 ?
O15 Zn5 O4 101.52(19) 13_465 . ?
O20 Zn5 O4 100.05(15) 11_864 . ?
O11 Zn5 O4 108.41(17) 6_535 . ?
O15 Zn5 Zn4 164.34(15) 13_465 . ?
O20 Zn5 Zn4 41.04(9) 11_864 . ?
O11 Zn5 Zn4 86.07(12) 6_535 . ?
O4 Zn5 Zn4 85.01(12) . . ?
O20 Zn6 O20 83.14(16) 8_886 14_535 ?
O20 Zn6 O20 97.36(16) 8_886 . ?
O20 Zn6 O20 172.47(17) 14_535 . ?
O20 Zn6 O20 172.47(16) 8_886 11_864 ?
O20 Zn6 O20 97.36(16) 14_535 11_864 ?
O20 Zn6 O20 83.14(16) . 11_864 ?
O20 Zn6 O1W 86.24(8) 8_886 . ?
O20 Zn6 O1W 93.76(8) 14_535 . ?
O20 Zn6 O1W 93.76(8) . . ?
O20 Zn6 O1W 86.24(8) 11_864 . ?
O20 Zn6 O1W 93.76(8) 8_886 11_864 ?
O20 Zn6 O1W 86.24(8) 14_535 11_864 ?
O20 Zn6 O1W 86.24(8) . 11_864 ?
O20 Zn6 O1W 93.76(8) 11_864 11_864 ?
O1W Zn6 O1W 180.000(1) . 11_864 ?
O20 Zn6 Zn4 41.57(8) 8_886 14_535 ?
O20 Zn6 Zn4 41.57(8) 14_535 14_535 ?
O20 Zn6 Zn4 138.43(8) . 14_535 ?
O20 Zn6 Zn4 138.43(8) 11_864 14_535 ?
O1W Zn6 Zn4 90.0 . 14_535 ?
O1W Zn6 Zn4 90.0 11_864 14_535 ?
O20 Zn6 Zn4 138.43(8) 8_886 . ?
O20 Zn6 Zn4 138.43(8) 14_535 . ?
O20 Zn6 Zn4 41.57(8) . . ?
O20 Zn6 Zn4 41.57(8) 11_864 . ?
O1W Zn6 Zn4 90.0 . . ?
O1W Zn6 Zn4 90.0 11_864 . ?
Zn4 Zn6 Zn4 180.0 14_535 . ?
O2 Na1 O2 177.9(3) . 5_575 ?
O2 Na1 O14 80.64(14) . 15_854 ?
O2 Na1 O14 97.90(15) 5_575 15_854 ?
O2 Na1 O14 97.90(15) . 11_864 ?
O2 Na1 O14 80.64(14) 5_575 11_864 ?
O14 Na1 O14 95.1(2) 15_854 11_864 ?
O2 Na1 O8 97.35(14) . 5_575 ?
O2 Na1 O8 84.05(14) 5_575 5_575 ?
O14 Na1 O8 176.98(16) 15_854 5_575 ?
O14 Na1 O8 82.88(13) 11_864 5_575 ?
O2 Na1 O8 84.05(14) . . ?
O2 Na1 O8 97.35(14) 5_575 . ?
O14 Na1 O8 82.88(13) 15_854 . ?
O14 Na1 O8 176.98(16) 11_864 . ?
O8 Na1 O8 99.2(2) 5_575 . ?
C1 O1 Zn1 105.6(4) . . ?
C1 O2 Na1 144.9(5) . . ?
C20 O3 Zn4 133.5(4) . . ?
C20 O4 Zn5 116.6(4) . . ?
C27 O5 Zn3 123.0(4) . . ?
C27 O6 Zn1 128.5(5) . 2_845 ?
C28 O7 Zn2 112.7(4) . . ?
C28 O8 Na1 145.2(4) . . ?
C54 O11 Zn5 121.2(4) . 6_645 ?
C54 O12 Zn4 137.7(4) . 6_645 ?
C55 O13 Zn3 111.8(4) . 16_875 ?
C55 O14 Na1 150.1(4) . 11_864 ?
C74 O15 Zn5 116.9(4) . 13_565 ?
C74 O16 H16A 109.3 . . ?
C81 O17 Zn2 131.0(6) . . ?
C81 O18 Zn1 126.0(5) . . ?
Zn3 O19 Zn2 114.82(17) 4_584 . ?
Zn3 O19 Zn1 112.22(17) 4_584 . ?
Zn2 O19 Zn1 117.10(17) . . ?
Zn3 O19 H19A 103.5 4_584 . ?
Zn2 O19 H19A 103.5 . . ?
Zn1 O19 H19A 103.5 . . ?
Zn5 O20 Zn6 130.00(15) 11_864 . ?
Zn5 O20 Zn4 100.51(13) 11_864 . ?
Zn6 O20 Zn4 97.45(12) . . ?
Zn5 O20 H20A 108.8 11_864 . ?
Zn6 O20 H20A 108.8 . . ?
Zn4 O20 H20A 108.8 . . ?
O2 C1 O1 125.1(5) . . ?
O2 C1 C2 119.9(7) . . ?
O1 C1 C2 114.4(6) . . ?
C3 C2 C7 118.3(5) . . ?
C3 C2 C1 120.8(6) . . ?
C7 C2 C1 120.6(6) . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 122.9(6) . . ?
C3 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C6 115.7(6) . . ?
C4 C5 C8 123.7(6) . . ?
C6 C5 C8 120.4(6) . . ?
C7 C6 C5 119.3(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C2 122.5(6) . . ?
C6 C7 H7 118.8 . . ?
C2 C7 H7 118.8 . . ?
C13 C8 C9 121.6(6) . . ?
C13 C8 C5 121.4(6) . . ?
C9 C8 C5 116.8(6) . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 118.4(6) . . ?
C9 C10 C21 120.7(6) . . ?
C11 C10 C21 120.9(6) . . ?
C12 C11 C10 123.0(6) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.0 . . ?
C11 C12 C13 116.5(6) . . ?
C11 C12 C14 121.1(6) . . ?
C13 C12 C14 122.4(6) . . ?
C8 C13 C12 121.4(6) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C15 C14 C19 120.1(6) . . ?
C15 C14 C12 122.0(6) . . ?
C19 C14 C12 117.8(6) . . ?
C14 C15 C16 119.2(6) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C17 121.9(6) . . ?
C15 C16 H16 118.4 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 116.6(6) . . ?
C18 C17 C20 122.7(6) . . ?
C16 C17 C20 120.7(6) . . ?
C17 C18 C19 123.0(6) . . ?
C17 C18 H18 118.3 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C14 118.8(6) . . ?
C18 C19 H19 120.7 . . ?
C14 C19 H19 120.5 . . ?
O3 C20 O4 125.7(6) . . ?
O3 C20 C17 115.3(6) . . ?
O4 C20 C17 119.0(6) . . ?
C22 C21 C26 114.1(6) . . ?
C22 C21 C10 121.0(6) . . ?
C26 C21 C10 124.8(6) . . ?
C21 C22 C23 124.0(7) . . ?
C21 C22 H22 117.5 . . ?
C23 C22 H22 118.6 . . ?
C24 C23 C22 122.3(7) . . ?
C24 C23 H23 117.9 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 113.7(6) . . ?
C23 C24 C27 124.2(7) . . ?
C25 C24 C27 122.2(6) . . ?
C26 C25 C24 123.6(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 116.5 . . ?
C21 C26 C25 122.2(6) . . ?
C21 C26 H26 118.4 . . ?
C25 C26 H26 119.4 . . ?
O6 C27 O5 126.8(7) . . ?
O6 C27 C24 117.5(7) . . ?
O5 C27 C24 115.6(7) . . ?
O7 C28 O8 123.1(5) . . ?
O7 C28 C29 116.8(6) . . ?
O8 C28 C29 120.0(6) . . ?
C30 C29 C34 120.0 . . ?
C30 C29 C28 120.6(4) . . ?
C34 C29 C28 119.2(4) . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 C35 120.7(4) . . ?
C33 C32 C35 118.4(4) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C36 C35 C40 119.1(5) . . ?
C36 C35 C32 122.6(5) . . ?
C40 C35 C32 118.1(5) . . ?
C35 C36 C37 120.9(6) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 116.2(6) . . ?
C38 C37 C48 121.3(6) . . ?
C36 C37 C48 122.5(6) . . ?
C39 C38 C37 124.9(6) . . ?
C39 C38 H38 117.9 . . ?
C37 C38 H38 117.2 . . ?
C40 C39 C38 115.3(6) . . ?
C40 C39 C41 121.3(6) . . ?
C38 C39 C41 123.3(6) . . ?
C39 C40 C35 123.6(6) . . ?
C39 C40 H40 118.6 . . ?
C35 C40 H40 117.7 . . ?
C42 C41 C46 117.0(6) . . ?
C42 C41 C39 125.6(7) . . ?
C46 C41 C39 117.3(6) . . ?
C41 C42 C43 123.6(7) . . ?
C41 C42 H42 118.1 . . ?
C43 C42 H42 118.3 . . ?
C42 C43 C44 121.6(7) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.2 . . ?
C45 C44 C43 116.7(7) . . ?
C45 C44 C47 121.1(8) . . ?
C43 C44 C47 122.1(7) . . ?
C44 C45 C46 119.8(7) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 119.7 . . ?
C41 C46 C45 121.1(7) . . ?
C41 C46 H46 119.2 . . ?
C45 C46 H46 119.6 . . ?
C49 C48 C53 116.8(6) . . ?
C49 C48 C37 122.1(6) . . ?
C53 C48 C37 121.1(6) . . ?
C48 C49 C50 120.7(6) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.4 . . ?
C51 C50 C49 123.7(6) . . ?
C51 C50 H50 117.5 . . ?
C49 C50 H50 118.8 . . ?
C50 C51 C52 115.1(6) . . ?
C50 C51 C54 121.7(6) . . ?
C52 C51 C54 123.3(6) . . ?
C53 C52 C51 123.6(6) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 117.0 . . ?
C52 C53 C48 120.1(6) . . ?
C52 C53 H53 119.1 . . ?
C48 C53 H53 120.8 . . ?
O11 C54 O12 124.2(6) . . ?
O11 C54 C51 121.2(6) . . ?
O12 C54 C51 114.5(6) . . ?
O13 C55 O14 126.6(6) . . ?
O13 C55 C56 115.6(7) . . ?
O14 C55 C56 117.3(7) . . ?
C57 C56 C61 120.5(6) . . ?
C57 C56 C55 119.1(6) . . ?
C61 C56 C55 120.4(7) . . ?
C56 C57 C58 116.2(6) . . ?
C56 C57 H57 121.1 . . ?
C58 C57 H57 122.6 . . ?
C57 C58 C59 124.8(6) . . ?
C57 C58 H58 117.3 . . ?
C59 C58 H58 117.9 . . ?
C60 C59 C58 115.8(6) . . ?
C60 C59 C62 125.0(6) . . ?
C58 C59 C62 118.8(6) . . ?
C59 C60 C61 122.8(6) . . ?
C59 C60 H60 118.8 . . ?
C61 C60 H60 118.4 . . ?
C60 C61 C56 119.7(6) . . ?
C60 C61 H61 120.1 . . ?
C56 C61 H61 120.2 . . ?
C63 C62 C67 117.4(6) . . ?
C63 C62 C59 121.8(6) . . ?
C67 C62 C59 120.7(7) . . ?
C64 C63 C62 122.0(6) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 118.6 . . ?
C63 C64 C65 122.1(7) . . ?
C63 C64 C75 116.8(6) . . ?
C65 C64 C75 121.1(6) . . ?
C66 C65 C64 117.3(6) . . ?
C66 C65 H65 121.4 . . ?
C64 C65 H65 121.3 . . ?
C65 C66 C67 120.2(6) . . ?
C65 C66 C68 120.9(7) . . ?
C67 C66 C68 118.9(7) . . ?
C62 C67 C66 120.8(6) . . ?
C62 C67 H67 119.5 . . ?
C66 C67 H67 119.7 . . ?
C69 C68 C73 120.6(6) . . ?
C69 C68 C66 121.2(5) . . ?
C73 C68 C66 118.0(6) . . ?
C68 C69 C70 114.9(6) . . ?
C68 C69 H69 122.7 . . ?
C70 C69 H69 122.0 . . ?
C71 C70 C69 128.6(6) . . ?
C71 C70 H70 115.0 . . ?
C69 C70 H70 116.0 . . ?
C70 C71 C72 112.8(6) . . ?
C70 C71 C74 123.9(6) . . ?
C72 C71 C74 123.3(6) . . ?
C71 C72 C73 123.0(6) . . ?
C71 C72 H72 117.9 . . ?
C73 C72 H72 119.1 . . ?
C68 C73 C72 119.7(6) . . ?
C68 C73 H73 120.6 . . ?
C72 C73 H73 119.8 . . ?
O16 C74 O15 125.7(6) . . ?
O16 C74 C71 117.6(7) . . ?
O15 C74 C71 116.1(7) . . ?
C76 C75 C80 116.7(7) . . ?
C76 C75 C64 122.3(7) . . ?
C80 C75 C64 120.6(6) . . ?
C75 C76 C77 122.6(7) . . ?
C75 C76 H76 118.1 . . ?
C77 C76 H76 119.3 . . ?
C78 C77 C76 118.6(7) . . ?
C78 C77 H77 121.5 . . ?
C76 C77 H77 119.9 . . ?
C79 C78 C77 122.0(7) . . ?
C79 C78 C81 120.7(8) . . ?
C77 C78 C81 117.2(8) . . ?
C78 C79 C80 117.2(7) . . ?
C78 C79 H79 122.3 . . ?
C80 C79 H79 120.4 . . ?
C75 C80 C79 122.5(6) . . ?
C75 C80 H80 118.9 . . ?
C79 C80 H80 118.6 . . ?
O18 C81 O17 124.9(9) . . ?
O18 C81 C78 119.4(8) . . ?
O17 C81 C78 114.0(8) . . ?
C47 O9 Zn3 128.9(5) . 11_874 ?
C47 O10 Zn2 133.4(5) . 12_584 ?
O9 C47 O10 125.4(7) . . ?
O9 C47 C44 117.3(7) . . ?
O10 C47 C44 117.3(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O6 1.928(5) 4_584 ?
Zn1 O1 1.937(4) . ?
Zn1 O18 1.951(5) . ?
Zn1 O19 1.975(3) . ?
Zn2 O17 1.930(5) . ?
Zn2 O7 1.932(4) . ?
Zn2 O19 1.960(4) . ?
Zn2 O10 1.964(5) 10_834 ?
Zn3 O13 1.947(4) 16_785 ?
Zn3 O9 1.953(4) 11_874 ?
Zn3 O19 1.959(3) 2_845 ?
Zn3 O5 1.965(4) . ?
Zn4 O3 2.053(4) . ?
Zn4 O3 2.053(4) 11_864 ?
Zn4 O20 2.083(3) 11_864 ?
Zn4 O20 2.083(3) . ?
Zn4 O12 2.098(4) 6_535 ?
Zn4 O12 2.098(4) 16_885 ?
Zn4 Zn6 3.1135(8) . ?
Zn4 Zn5 3.1199(7) 11_864 ?
Zn4 Zn5 3.1199(7) . ?
Zn5 O15 1.931(4) 13_465 ?
Zn5 O20 1.973(3) 11_864 ?
Zn5 O11 1.985(4) 6_535 ?
Zn5 O4 1.994(4) . ?
Zn6 O20 2.059(3) 8_886 ?
Zn6 O20 2.059(3) 14_535 ?
Zn6 O20 2.059(3) . ?
Zn6 O20 2.059(3) 11_864 ?
Zn6 O1W 2.178(5) . ?
Zn6 O1W 2.178(5) 11_864 ?
Zn6 Zn4 3.1135(8) 14_535 ?
Na1 O2 2.442(5) . ?
Na1 O2 2.442(5) 5_575 ?
Na1 O14 2.475(5) 15_854 ?
Na1 O14 2.475(5) 11_864 ?
Na1 O8 2.500(5) 5_575 ?
Na1 O8 2.500(5) . ?
O1 C1 1.325(7) . ?
O2 C1 1.183(7) . ?
O3 C20 1.248(6) . ?
O4 C20 1.265(6) . ?
O5 C27 1.268(7) . ?
O6 C27 1.254(8) . ?
O6 Zn1 1.928(5) 2_845 ?
O7 C28 1.250(7) . ?
O8 C28 1.253(7) . ?
O11 C54 1.223(7) . ?
O11 Zn5 1.985(4) 6_645 ?
O12 C54 1.300(6) . ?
O12 Zn4 2.098(4) 6_645 ?
O13 C55 1.242(7) . ?
O13 Zn3 1.947(4) 16_875 ?
O14 C55 1.266(7) . ?
O14 Na1 2.475(5) 11_864 ?
O15 C74 1.287(8) . ?
O15 Zn5 1.931(4) 13_565 ?
O16 C74 1.211(7) . ?
O16 H16A 0.8506 . ?
O17 C81 1.257(9) . ?
O18 C81 1.252(8) . ?
O19 Zn3 1.959(3) 4_584 ?
O19 H19A 0.8500 . ?
O20 Zn5 1.973(3) 11_864 ?
O20 H20A 0.8500 . ?
C1 C2 1.527(6) . ?
C2 C3 1.343(7) . ?
C2 C7 1.394(4) . ?
C3 C4 1.339(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.392(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.435(8) . ?
C5 C8 1.502(8) . ?
C6 C7 1.337(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.377(7) . ?
C8 C9 1.391(8) . ?
C9 C10 1.382(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.425(8) . ?
C10 C21 1.426(8) . ?
C11 C12 1.380(8) . ?
C11 H11 0.9298 . ?
C12 C13 1.402(8) . ?
C12 C14 1.501(8) . ?
C13 H13 0.9304 . ?
C14 C15 1.357(8) . ?
C14 C19 1.402(4) . ?
C15 C16 1.358(8) . ?
C15 H15 0.9295 . ?
C16 C17 1.420(8) . ?
C16 H16 0.9299 . ?
C17 C18 1.346(8) . ?
C17 C20 1.500(8) . ?
C18 C19 1.360(8) . ?
C18 H18 0.9296 . ?
C19 H19 0.9297 . ?
C21 C22 1.380(4) . ?
C21 C26 1.388(4) . ?
C22 C23 1.396(5) . ?
C22 H22 0.9304 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9287 . ?
C24 C25 1.398(4) . ?
C24 C27 1.438(8) . ?
C25 C26 1.394(5) . ?
C25 H25 0.9305 . ?
C26 H26 0.9295 . ?
C28 C29 1.498(6) . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 C32 1.3900 . ?
C31 H31 0.9300 . ?
C32 C33 1.3900 . ?
C32 C35 1.517(5) . ?
C33 C34 1.3900 . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.351(7) . ?
C35 C40 1.396(8) . ?
C36 C37 1.407(8) . ?
C36 H36 0.9296 . ?
C37 C38 1.396(8) . ?
C37 C48 1.494(8) . ?
C38 C39 1.373(8) . ?
C38 H38 0.9298 . ?
C39 C40 1.358(8) . ?
C39 C41 1.424(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.339(8) . ?
C41 C46 1.393(8) . ?
C42 C43 1.362(8) . ?
C42 H42 0.9299 . ?
C43 C44 1.400(9) . ?
C43 H43 0.9302 . ?
C44 C45 1.388(9) . ?
C44 C47 1.464(9) . ?
C45 C46 1.429(8) . ?
C45 H45 0.9295 . ?
C46 H46 0.9305 . ?
C48 C49 1.348(8) . ?
C48 C53 1.415(8) . ?
C49 C50 1.401(8) . ?
C49 H49 0.9302 . ?
C50 C51 1.334(8) . ?
C50 H50 0.9303 . ?
C51 C52 1.385(8) . ?
C51 C54 1.478(8) . ?
C52 C53 1.351(8) . ?
C52 H52 0.9303 . ?
C53 H53 0.9295 . ?
C55 C56 1.525(7) . ?
C56 C57 1.356(8) . ?
C56 C61 1.432(8) . ?
C57 C58 1.395(8) . ?
C57 H57 0.9302 . ?
C58 C59 1.408(8) . ?
C58 H58 0.9297 . ?
C59 C60 1.348(8) . ?
C59 C62 1.482(8) . ?
C60 C61 1.356(8) . ?
C60 H60 0.9304 . ?
C61 H61 0.9298 . ?
C62 C63 1.375(8) . ?
C62 C67 1.377(8) . ?
C63 C64 1.351(8) . ?
C63 H63 0.9308 . ?
C64 C65 1.388(8) . ?
C64 C75 1.485(8) . ?
C65 C66 1.373(8) . ?
C65 H65 0.9303 . ?
C66 C67 1.421(8) . ?
C66 C68 1.528(7) . ?
C67 H67 0.9300 . ?
C68 C69 1.382(5) . ?
C68 C73 1.388(5) . ?
C69 C70 1.393(4) . ?
C69 H69 0.9298 . ?
C70 C71 1.377(4) . ?
C70 H70 0.9300 . ?
C71 C72 1.377(4) . ?
C71 C74 1.434(8) . ?
C72 C73 1.401(4) . ?
C72 H72 0.9292 . ?
C73 H73 0.9304 . ?
C75 C76 1.355(9) . ?
C75 C80 1.399(9) . ?
C76 C77 1.435(9) . ?
C76 H76 0.9298 . ?
C77 C78 1.391(10) . ?
C77 H77 0.9310 . ?
C78 C79 1.348(9) . ?
C78 C81 1.428(10) . ?
C79 C80 1.465(9) . ?
C79 H79 0.9300 . ?
C80 H80 0.9302 . ?
O9 C47 1.218(7) . ?
O9 Zn3 1.953(4) 11_874 ?
O10 C47 1.277(7) . ?
O10 Zn2 1.964(5) 12_584 ?
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 0.089 -0.005 -0.003 45180.0 1634.2
