#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/33/7103335.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_7103335
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 K0.5 O20.5 Zn4.75'
_chemical_formula_weight         1680.26
_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                   32.441(2)
_cell_length_b                   32.441(2)
_cell_length_c                   47.814(3)
_cell_measurement_reflns_used    5059
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.53
_cell_measurement_theta_min      2.16
_cell_volume                     50320(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1177
_diffrn_reflns_av_sigmaI/netI    0.1386
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_number            79454
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  0.8471
_exptl_absorpt_correction_T_min  0.7565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.887
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13600
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         22182
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0594
_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)+(0.0617P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1429
_reflns_number_gt                11153
_reflns_number_total             22182
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809069f.txt
_cod_data_source_block           complex_2
_cod_original_sg_symbol_H-M      I4(1)22
_cod_original_formula_sum        'C81 H49 K0.50 O20.50 Zn4.75'
_cod_database_code               7103335
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y+1/2, -z+1/4'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y, -z+3/4'
'y+1/2, x+1/2, -z+1/2'
'y+1/2, -x, z+3/4'
'-y, x+1/2, z+1/4'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1, -y+1, z+1'
'-x+1, y+1/2, -z+5/4'
'y+1, x+1, -z+1'
'y+1, -x+1/2, z+5/4'
'-y+1/2, x+1, z+3/4'
'-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 0.51558(3) 0.11723(3) 0.147540(17) 0.0797(3) Uani 1 1 d . . .
Zn2 Zn 0.43349(3) 0.14925(3) 0.18485(2) 0.0938(3) Uani 1 1 d . . .
Zn3 Zn 0.52905(2) 0.17001(3) 0.20557(2) 0.0809(3) Uani 1 1 d . . .
Zn4 Zn 0.5000 0.0000 -0.184543(19) 0.0443(2) Uani 1 2 d S . .
Zn5 Zn 0.58942(2) 0.01709(2) -0.205071(16) 0.0546(2) Uani 1 1 d . . .
Zn6 Zn 0.5000 0.0000 -0.2500 0.0482(3) Uani 1 4 d S . .
K1 K 0.49138(7) 0.2500 0.1250 0.0684(6) Uani 1 2 d S . .
O1 O 0.49242(17) 0.16883(16) 0.11267(10) 0.0810(15) Uani 1 1 d . . .
O2 O 0.52973(16) 0.11349(17) 0.10713(11) 0.0922(16) Uani 1 1 d . . .
O3 O 0.53685(15) 0.02669(14) -0.15407(9) 0.0704(13) Uani 1 1 d . . .
O4 O 0.59172(15) 0.05690(14) -0.17272(10) 0.0746(14) Uani 1 1 d . . .
O6 O 0.60550(18) 0.42891(15) -0.08893(11) 0.0974(18) Uani 1 1 d . . .
O5 O 0.62251(17) 0.43452(16) -0.04389(12) 0.0934(16) Uani 1 1 d . . .
O7 O 0.43772(17) 0.22562(14) 0.16612(10) 0.0778(14) Uani 1 1 d . . .
O8 O 0.38681(15) 0.18628(15) 0.17922(11) 0.0830(15) Uani 1 1 d . . .
O9 O 0.03880(14) 0.39832(14) 0.19141(10) 0.0698(13) Uani 1 1 d . . .
O10 O 0.05352(12) 0.46376(15) 0.18231(10) 0.0710(13) Uani 1 1 d . . .
O11 O 0.31587(18) 0.49618(18) -0.01274(11) 0.110(2) Uani 1 1 d . . .
O12 O 0.34453(18) 0.43618(17) -0.02432(12) 0.1001(17) Uani 1 1 d . . .
O13 O 0.45222(15) -0.27773(14) 0.08777(12) 0.0852(15) Uani 1 1 d . . .
O14 O 0.43030(13) -0.28507(15) 0.04443(12) 0.0811(14) Uani 1 1 d . . .
O15 O 0.13697(13) -0.03423(16) -0.02296(12) 0.0832(15) Uani 1 1 d . . .
O16 O 0.11016(17) -0.0051(2) 0.01451(12) 0.117(2) Uani 1 1 d . . .
H16A H 0.0910 0.0001 0.0029 0.175 Uiso 1 1 d R . .
O17 O 0.41667(16) 0.10622(19) 0.15965(16) 0.134(3) Uani 1 1 d . . .
O18 O 0.47452(17) 0.07255(16) 0.14857(12) 0.0957(17) Uani 1 1 d . . .
O19 O 0.49232(13) 0.15695(12) 0.17440(8) 0.0685(12) Uani 1 1 d . . .
H19A H 0.4919 0.1793 0.1651 0.082 Uiso 1 1 calc R . .
O20 O 0.53303(10) 0.02708(10) -0.21769(7) 0.0422(9) Uani 1 1 d . . .
H20A H 0.5285 0.0529 -0.2177 0.051 Uiso 1 1 calc R . .
O1W O 0.45284(11) 0.04716(11) -0.2500 0.0601(16) Uani 1 2 d S . .
C1 C 0.5118(3) 0.1454(3) 0.09809(16) 0.076(2) Uani 1 1 d . . .
C2 C 0.5164(2) 0.1551(2) 0.06801(15) 0.0671(18) Uani 1 1 d . . .
C3 C 0.5411(3) 0.1289(2) 0.05123(16) 0.086(2) Uani 1 1 d . . .
H3 H 0.5517 0.1045 0.0585 0.103 Uiso 1 1 calc R . .
C4 C 0.5492(3) 0.1405(2) 0.02348(16) 0.086(2) Uani 1 1 d . . .
H4 H 0.5665 0.1239 0.0128 0.103 Uiso 1 1 calc R . .
C5 C 0.5327(2) 0.1753(2) 0.01145(14) 0.0654(19) Uani 1 1 d . . .
C6 C 0.5077(2) 0.19970(19) 0.02897(14) 0.0652(18) Uani 1 1 d . . .
H6 H 0.4959 0.2236 0.0218 0.078 Uiso 1 1 calc R . .
C7 C 0.5003(2) 0.1892(2) 0.05580(13) 0.0620(17) Uani 1 1 d . . .
H7 H 0.4835 0.2063 0.0665 0.074 Uiso 1 1 calc R . .
C8 C 0.5448(2) 0.1899(2) -0.01707(14) 0.0680(19) Uani 1 1 d . . .
C9 C 0.5440(2) 0.1621(2) -0.03954(16) 0.074(2) Uani 1 1 d . . .
H9 H 0.5356 0.1350 -0.0368 0.089 Uiso 1 1 calc R . .
C10 C 0.5559(2) 0.1758(3) -0.06625(15) 0.080(2) Uani 1 1 d . . .
C11 C 0.5675(2) 0.2165(2) -0.07034(15) 0.074(2) Uani 1 1 d . . .
H11 H 0.5758 0.2256 -0.0879 0.089 Uiso 1 1 calc R . .
C12 C 0.5664(2) 0.2432(2) -0.04824(15) 0.0657(18) Uani 1 1 d . . .
C13 C 0.5548(2) 0.22989(19) -0.02228(14) 0.067(2) Uani 1 1 d . . .
H13 H 0.5537 0.2488 -0.0077 0.081 Uiso 1 1 calc R . .
C14 C 0.5595(3) 0.1439(2) -0.08963(15) 0.078(2) Uani 1 1 d . . .
C15 C 0.5286(3) 0.1130(3) -0.09224(16) 0.092(2) Uani 1 1 d . . .
H15 H 0.5072 0.1122 -0.0793 0.110 Uiso 1 1 calc R . .
C16 C 0.5294(3) 0.0848(2) -0.11281(17) 0.089(2) Uani 1 1 d . . .
H16 H 0.5090 0.0647 -0.1139 0.107 Uiso 1 1 calc R . .
C17 C 0.5610(2) 0.0860(2) -0.13238(15) 0.0667(19) Uani 1 1 d . . .
C18 C 0.5907(3) 0.1171(3) -0.12978(18) 0.113(3) Uani 1 1 d . . .
H18 H 0.6112 0.1188 -0.1433 0.136 Uiso 1 1 calc R . .
C19 C 0.5912(3) 0.1443(2) -0.10900(17) 0.100(3) Uani 1 1 d . . .
H19 H 0.6126 0.1633 -0.1075 0.120 Uiso 1 1 calc R . .
C20 C 0.5633(2) 0.0536(2) -0.15485(13) 0.0611(18) Uani 1 1 d . . .
C21 C 0.5775(2) 0.2870(2) -0.05278(15) 0.0749(18) Uani 1 1 d U . .
C22 C 0.5697(3) 0.3062(2) -0.07771(16) 0.089(2) Uani 1 1 d U . .
H22 H 0.5574 0.2915 -0.0922 0.107 Uiso 1 1 calc R . .
C23 C 0.5804(3) 0.3486(2) -0.08163(16) 0.091(2) Uani 1 1 d U . .
H23 H 0.5754 0.3613 -0.0987 0.109 Uiso 1 1 calc R . .
C24 C 0.5982(2) 0.3705(2) -0.06009(15) 0.0718(18) Uani 1 1 d U . .
C25 C 0.6060(3) 0.3507(2) -0.03545(16) 0.096(2) Uani 1 1 d U . .
H25 H 0.6186 0.3648 -0.0208 0.116 Uiso 1 1 calc R . .
C26 C 0.5954(3) 0.3097(2) -0.03210(16) 0.093(2) Uani 1 1 d U . .
H26 H 0.6006 0.2971 -0.0150 0.112 Uiso 1 1 calc R . .
C27 C 0.6095(2) 0.4146(3) -0.0648(2) 0.081(2) Uani 1 1 d . . .
C28 C 0.4000(2) 0.2192(2) 0.16974(15) 0.064(2) Uani 1 1 d . . .
C29 C 0.3705(2) 0.2542(2) 0.16369(13) 0.0616(18) Uani 1 1 d . . .
C30 C 0.3293(2) 0.2476(2) 0.16680(15) 0.075(2) Uani 1 1 d . . .
H30 H 0.3195 0.2227 0.1738 0.091 Uiso 1 1 calc R . .
C31 C 0.3030(2) 0.2781(3) 0.15952(17) 0.085(2) Uani 1 1 d . . .
H31 H 0.2749 0.2738 0.1622 0.102 Uiso 1 1 calc R . .
C32 C 0.3156(2) 0.3151(2) 0.14844(14) 0.0666(18) Uani 1 1 d D . .
C33 C 0.3570(2) 0.3205(2) 0.14551(15) 0.072(2) Uani 1 1 d . . .
H33 H 0.3666 0.3448 0.1375 0.086 Uiso 1 1 calc R . .
C34 C 0.3847(2) 0.2918(2) 0.15374(14) 0.070(2) Uani 1 1 d . . .
H34 H 0.4128 0.2972 0.1527 0.083 Uiso 1 1 calc R . .
C35 C 0.28528(19) 0.3461(2) 0.13616(15) 0.0665(19) Uani 1 1 d D . .
C36 C 0.2488(2) 0.3556(2) 0.14771(15) 0.072(2) Uani 1 1 d . . .
H36 H 0.2415 0.3433 0.1645 0.087 Uiso 1 1 calc R . .
C37 C 0.2217(2) 0.3832(2) 0.13553(15) 0.0665(19) Uani 1 1 d . . .
C38 C 0.2334(2) 0.4016(2) 0.11017(17) 0.074(2) Uani 1 1 d . . .
H38 H 0.2162 0.4210 0.1018 0.088 Uiso 1 1 calc R . .
C39 C 0.27113(19) 0.39085(19) 0.09729(16) 0.0621(19) Uani 1 1 d . . .
C40 C 0.2959(2) 0.3637(2) 0.11109(16) 0.067(2) Uani 1 1 d . . .
H40 H 0.3212 0.3569 0.1032 0.081 Uiso 1 1 calc R . .
C41 C 0.1807(2) 0.3939(2) 0.14842(16) 0.075(2) Uani 1 1 d . . .
C42 C 0.1559(3) 0.3657(2) 0.16026(18) 0.101(3) Uani 1 1 d . . .
H42 H 0.1642 0.3383 0.1607 0.121 Uiso 1 1 calc R . .
C43 C 0.1185(2) 0.3766(2) 0.17177(16) 0.086(2) Uani 1 1 d . . .
H43 H 0.1030 0.3564 0.1807 0.104 Uiso 1 1 calc R . .
C44 C 0.10357(19) 0.4152(2) 0.17070(14) 0.0595(18) Uani 1 1 d . . .
C45 C 0.1273(2) 0.4449(2) 0.15781(15) 0.068(2) Uani 1 1 d . . .
H45 H 0.1174 0.4718 0.1568 0.081 Uiso 1 1 calc R . .
C46 C 0.1644(2) 0.4361(2) 0.14661(17) 0.083(2) Uani 1 1 d . . .
H46 H 0.1796 0.4566 0.1378 0.099 Uiso 1 1 calc R . .
C47 C 0.0619(2) 0.4265(2) 0.18275(14) 0.0569(18) Uani 1 1 d . . .
C48 C 0.28273(19) 0.4092(2) 0.07008(14) 0.0612(18) Uani 1 1 d . . .
C49 C 0.2732(2) 0.4486(2) 0.06170(17) 0.079(2) Uani 1 1 d . . .
H49 H 0.2566 0.4646 0.0732 0.095 Uiso 1 1 calc R . .
C50 C 0.2871(2) 0.4650(2) 0.03757(17) 0.082(2) Uani 1 1 d . . .
H50 H 0.2811 0.4923 0.0332 0.099 Uiso 1 1 calc R . .
C51 C 0.3098(2) 0.4420(2) 0.01959(15) 0.0636(18) Uani 1 1 d . . .
C52 C 0.3209(2) 0.4023(2) 0.02627(17) 0.086(2) Uani 1 1 d . . .
H52 H 0.3374 0.3867 0.0144 0.103 Uiso 1 1 calc R . .
C53 C 0.3062(2) 0.3859(2) 0.05196(17) 0.087(2) Uani 1 1 d . . .
H53 H 0.3125 0.3588 0.0567 0.105 Uiso 1 1 calc R . .
C54 C 0.3241(2) 0.4600(3) -0.00819(16) 0.075(2) Uani 1 1 d . . .
C55 C 0.4302(2) -0.2670(2) 0.06743(18) 0.0647(19) Uani 1 1 d . . .
C56 C 0.40187(18) -0.23146(19) 0.07116(16) 0.0593(18) Uani 1 1 d . . .
C57 C 0.3782(2) -0.2181(2) 0.04837(16) 0.075(2) Uani 1 1 d . . .
H57 H 0.3783 -0.2328 0.0317 0.090 Uiso 1 1 calc R . .
C58 C 0.3547(2) -0.1829(2) 0.05106(17) 0.083(2) Uani 1 1 d . . .
H58 H 0.3383 -0.1745 0.0362 0.099 Uiso 1 1 calc R . .
C59 C 0.3551(2) -0.1591(2) 0.07586(16) 0.069(2) Uani 1 1 d . . .
C60 C 0.37754(19) -0.1746(2) 0.09799(14) 0.0637(19) Uani 1 1 d . . .
H60 H 0.3773 -0.1604 0.1149 0.076 Uiso 1 1 calc R . .
C61 C 0.40077(19) -0.2113(2) 0.09603(15) 0.0627(18) Uani 1 1 d . . .
H61 H 0.4150 -0.2214 0.1115 0.075 Uiso 1 1 calc R . .
C62 C 0.3357(2) -0.1175(2) 0.07762(14) 0.0659(19) Uani 1 1 d . . .
C63 C 0.2989(2) -0.1091(2) 0.06474(16) 0.079(2) Uani 1 1 d . . .
H63 H 0.2849 -0.1299 0.0552 0.095 Uiso 1 1 calc R . .
C64 C 0.2826(2) -0.0697(2) 0.06590(17) 0.081(2) Uani 1 1 d . . .
C65 C 0.3020(2) -0.0395(2) 0.08037(16) 0.087(3) Uani 1 1 d . . .
H65 H 0.2904 -0.0134 0.0818 0.104 Uiso 1 1 calc R . .
C66 C 0.3399(2) -0.0485(2) 0.09317(14) 0.071(2) Uani 1 1 d . . .
C67 C 0.3551(2) -0.0873(2) 0.09164(14) 0.0657(19) Uani 1 1 d . . .
H67 H 0.3798 -0.0932 0.1006 0.079 Uiso 1 1 calc R . .
C68 C 0.24394(14) -0.05918(18) 0.04935(11) 0.094(2) Uani 1 1 d GU . .
C69 C 0.24089(13) -0.06947(18) 0.02120(11) 0.110(2) Uani 1 1 d GU . .
H69 H 0.2623 -0.0834 0.0124 0.132 Uiso 1 1 calc R . .
C70 C 0.20576(16) -0.05894(17) 0.00617(8) 0.101(2) Uani 1 1 d GU . .
H70 H 0.2037 -0.0658 -0.0127 0.121 Uiso 1 1 calc R . .
C71 C 0.17368(13) -0.03812(17) 0.01929(10) 0.083(2) Uani 1 1 d GU . .
C72 C 0.17674(14) -0.02783(18) 0.04743(11) 0.117(2) Uani 1 1 d GU . .
H72 H 0.1553 -0.0139 0.0562 0.141 Uiso 1 1 calc R . .
C73 C 0.21187(17) -0.03836(19) 0.06246(9) 0.114(2) Uani 1 1 d GU . .
H73 H 0.2139 -0.0315 0.0813 0.137 Uiso 1 1 calc R . .
C74 C 0.1368(2) -0.0251(2) 0.0030(2) 0.083(2) Uani 1 1 d . . .
C75 C 0.3645(2) -0.0152(2) 0.10786(15) 0.0655(19) Uani 1 1 d . . .
C76 C 0.3445(2) 0.0172(2) 0.12179(17) 0.089(2) Uani 1 1 d . . .
H76 H 0.3159 0.0186 0.1223 0.107 Uiso 1 1 calc R . .
C77 C 0.3693(2) 0.0481(2) 0.13521(17) 0.083(2) Uani 1 1 d . . .
H77 H 0.3565 0.0703 0.1440 0.100 Uiso 1 1 calc R . .
C78 C 0.4111(2) 0.0455(2) 0.13521(17) 0.073(2) Uani 1 1 d . . .
C79 C 0.4309(2) 0.0142(3) 0.12232(17) 0.087(2) Uani 1 1 d . . .
H79 H 0.4595 0.0132 0.1221 0.105 Uiso 1 1 calc R . .
C80 C 0.4073(2) -0.0171(2) 0.10913(15) 0.082(2) Uani 1 1 d . . .
H80 H 0.4207 -0.0395 0.1011 0.098 Uiso 1 1 calc R . .
C81 C 0.4367(3) 0.0775(2) 0.14824(18) 0.082(2) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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 O18 118.2(2) 7_645 . ?
O6 Zn1 O19 105.4(2) 7_645 . ?
O18 Zn1 O19 101.9(2) . . ?
O6 Zn1 O2 95.6(2) 7_645 . ?
O18 Zn1 O2 97.8(2) . . ?
O19 Zn1 O2 139.6(2) . . ?
O6 Zn1 O1 129.4(2) 7_645 . ?
O18 Zn1 O1 108.0(2) . . ?
O19 Zn1 O1 83.15(17) . . ?
O2 Zn1 O1 57.18(19) . . ?
O6 Zn1 C1 115.0(3) 7_645 . ?
O18 Zn1 C1 104.8(2) . . ?
O19 Zn1 C1 110.7(3) . . ?
O2 Zn1 C1 29.3(2) . . ?
O1 Zn1 C1 27.9(2) . . ?
O17 Zn2 O8 98.1(2) . . ?
O17 Zn2 O12 135.2(3) . 14_454 ?
O8 Zn2 O12 96.2(2) . 14_454 ?
O17 Zn2 O19 101.9(2) . . ?
O8 Zn2 O19 129.3(2) . . ?
O12 Zn2 O19 101.2(2) 14_454 . ?
O11 Zn3 O5 121.3(3) 14_454 7_645 ?
O11 Zn3 O19 108.5(2) 14_454 . ?
O5 Zn3 O19 102.1(2) 7_645 . ?
O11 Zn3 O14 101.4(2) 14_454 12_554 ?
O5 Zn3 O14 100.4(2) 7_645 12_554 ?
O19 Zn3 O14 124.7(2) . 12_554 ?
O3 Zn4 O3 90.7(3) . 11_544 ?
O3 Zn4 O10 89.24(17) . 8_655 ?
O3 Zn4 O10 86.66(18) 11_544 8_655 ?
O3 Zn4 O10 86.66(18) . 13_444 ?
O3 Zn4 O10 89.24(17) 11_544 13_444 ?
O10 Zn4 O10 174.2(3) 8_655 13_444 ?
O3 Zn4 O20 175.18(16) . 11_544 ?
O3 Zn4 O20 93.51(16) 11_544 11_544 ?
O10 Zn4 O20 88.75(15) 8_655 11_544 ?
O10 Zn4 O20 95.65(16) 13_444 11_544 ?
O3 Zn4 O20 93.51(16) . . ?
O3 Zn4 O20 175.18(16) 11_544 . ?
O10 Zn4 O20 95.65(16) 8_655 . ?
O10 Zn4 O20 88.75(15) 13_444 . ?
O20 Zn4 O20 82.33(18) 11_544 . ?
O3 Zn4 Zn5 146.43(13) . 11_544 ?
O3 Zn4 Zn5 67.04(13) 11_544 11_544 ?
O10 Zn4 Zn5 112.99(12) 8_655 11_544 ?
O10 Zn4 Zn5 68.99(13) 13_444 11_544 ?
O20 Zn4 Zn5 38.17(9) 11_544 11_544 ?
O20 Zn4 Zn5 108.14(9) . 11_544 ?
O3 Zn4 Zn5 67.04(13) . . ?
O3 Zn4 Zn5 146.43(13) 11_544 . ?
O10 Zn4 Zn5 68.99(13) 8_655 . ?
O10 Zn4 Zn5 112.99(12) 13_444 . ?
O20 Zn4 Zn5 108.14(9) 11_544 . ?
O20 Zn4 Zn5 38.17(9) . . ?
Zn5 Zn4 Zn5 143.23(4) 11_544 . ?
O3 Zn4 Zn6 134.63(13) . . ?
O3 Zn4 Zn6 134.63(13) 11_544 . ?
O10 Zn4 Zn6 92.92(13) 8_655 . ?
O10 Zn4 Zn6 92.92(13) 13_444 . ?
O20 Zn4 Zn6 41.17(9) 11_544 . ?
O20 Zn4 Zn6 41.17(9) . . ?
Zn5 Zn4 Zn6 71.62(2) 11_544 . ?
Zn5 Zn4 Zn6 71.62(2) . . ?
O15 Zn5 O20 121.86(19) 10_544 . ?
O15 Zn5 O9 106.4(2) 10_544 8_655 ?
O20 Zn5 O9 116.40(17) . 8_655 ?
O15 Zn5 O4 101.6(2) 10_544 . ?
O20 Zn5 O4 99.51(17) . . ?
O9 Zn5 O4 109.2(2) 8_655 . ?
O15 Zn5 Zn4 163.60(16) 10_544 . ?
O20 Zn5 Zn4 41.76(10) . . ?
O9 Zn5 Zn4 85.38(14) 8_655 . ?
O4 Zn5 Zn4 84.64(14) . . ?
O20 Zn6 O20 172.46(18) 16_554 . ?
O20 Zn6 O20 96.72(18) 16_554 11_544 ?
O20 Zn6 O20 83.78(18) . 11_544 ?
O20 Zn6 O20 83.78(18) 16_554 5_544 ?
O20 Zn6 O20 96.72(18) . 5_544 ?
O20 Zn6 O20 172.46(18) 11_544 5_544 ?
O20 Zn6 O1W 86.23(9) 16_554 11_544 ?
O20 Zn6 O1W 86.23(9) . 11_544 ?
O20 Zn6 O1W 93.77(9) 11_544 11_544 ?
O20 Zn6 O1W 93.77(9) 5_544 11_544 ?
O20 Zn6 O1W 93.77(9) 16_554 . ?
O20 Zn6 O1W 93.77(9) . . ?
O20 Zn6 O1W 86.23(9) 11_544 . ?
O20 Zn6 O1W 86.23(9) 5_544 . ?
O1W Zn6 O1W 180.00(14) 11_544 . ?
O20 Zn6 Zn4 41.89(9) 16_554 5_544 ?
O20 Zn6 Zn4 138.11(9) . 5_544 ?
O20 Zn6 Zn4 138.11(9) 11_544 5_544 ?
O20 Zn6 Zn4 41.89(9) 5_544 5_544 ?
O1W Zn6 Zn4 90.0 11_544 5_544 ?
O1W Zn6 Zn4 90.0 . 5_544 ?
O20 Zn6 Zn4 138.11(9) 16_554 . ?
O20 Zn6 Zn4 41.89(9) . . ?
O20 Zn6 Zn4 41.89(9) 11_544 . ?
O20 Zn6 Zn4 138.11(9) 5_544 . ?
O1W Zn6 Zn4 90.0 11_544 . ?
O1W Zn6 Zn4 90.0 . . ?
Zn4 Zn6 Zn4 180.0 5_544 . ?
O1 K1 O1 178.6(3) . 2 ?
O1 K1 O13 79.10(15) . 12_554 ?
O1 K1 O13 99.91(16) 2 12_554 ?
O1 K1 O13 99.91(16) . 11_544 ?
O1 K1 O13 79.10(15) 2 11_544 ?
O13 K1 O13 94.9(2) 12_554 11_544 ?
O1 K1 O7 97.63(14) . 2 ?
O1 K1 O7 83.29(14) 2 2 ?
O13 K1 O7 175.16(17) 12_554 2 ?
O13 K1 O7 82.05(14) 11_544 2 ?
O1 K1 O7 83.29(14) . . ?
O1 K1 O7 97.63(14) 2 . ?
O13 K1 O7 82.05(14) 12_554 . ?
O13 K1 O7 175.16(17) 11_544 . ?
O7 K1 O7 101.2(2) 2 . ?
C1 O1 Zn1 78.8(5) . . ?
C1 O1 K1 138.3(5) . . ?
Zn1 O1 K1 121.05(19) . . ?
C1 O2 Zn1 100.2(5) . . ?
C20 O3 Zn4 132.8(4) . . ?
C20 O4 Zn5 116.0(4) . . ?
C27 O6 Zn1 129.0(5) . 6_564 ?
C27 O5 Zn3 124.5(5) . 6_564 ?
C28 O7 K1 140.1(5) . . ?
C28 O8 Zn2 108.2(5) . . ?
C47 O9 Zn5 121.0(4) . 8_565 ?
C47 O10 Zn4 136.6(4) . 13_444 ?
C54 O11 Zn3 128.7(5) . 15_544 ?
C54 O12 Zn2 132.9(5) . 15_544 ?
C55 O13 K1 143.4(5) . 11_544 ?
C55 O14 Zn3 110.5(5) . 12_544 ?
C74 O15 Zn5 117.1(5) . 10_444 ?
C74 O16 H16A 109.4 . . ?
C81 O17 Zn2 131.4(5) . . ?
C81 O18 Zn1 125.1(5) . . ?
Zn3 O19 Zn1 113.9(2) . . ?
Zn3 O19 Zn2 114.9(2) . . ?
Zn1 O19 Zn2 116.7(2) . . ?
Zn3 O19 H19A 102.9 . . ?
Zn1 O19 H19A 102.9 . . ?
Zn2 O19 H19A 102.9 . . ?
Zn5 O20 Zn6 130.03(17) . . ?
Zn5 O20 Zn4 100.08(15) . . ?
Zn6 O20 Zn4 96.94(13) . . ?
Zn5 O20 H20A 109.0 . . ?
Zn6 O20 H20A 109.0 . . ?
Zn4 O20 H20A 109.0 . . ?
O1 C1 O2 123.9(7) . . ?
O1 C1 C2 118.6(8) . . ?
O2 C1 C2 117.4(9) . . ?
O1 C1 Zn1 73.4(4) . . ?
O2 C1 Zn1 50.5(4) . . ?
C2 C1 Zn1 167.8(7) . . ?
C7 C2 C3 117.6(6) . . ?
C7 C2 C1 123.6(7) . . ?
C3 C2 C1 118.7(7) . . ?
C4 C3 C2 118.8(7) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 122.8(7) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C4 C5 C6 115.9(6) . . ?
C4 C5 C8 122.6(7) . . ?
C6 C5 C8 121.0(6) . . ?
C7 C6 C5 121.7(6) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C2 123.2(6) . . ?
C6 C7 H7 118.4 . . ?
C2 C7 H7 118.4 . . ?
C13 C8 C9 118.5(7) . . ?
C13 C8 C5 122.0(6) . . ?
C9 C8 C5 119.4(6) . . ?
C8 C9 C10 119.2(7) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
C11 C10 C9 120.2(7) . . ?
C11 C10 C14 121.4(7) . . ?
C9 C10 C14 118.2(7) . . ?
C12 C11 C10 119.1(7) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 120.7(6) . . ?
C11 C12 C21 119.1(6) . . ?
C13 C12 C21 120.1(6) . . ?
C8 C13 C12 122.2(6) . . ?
C8 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C19 C14 C15 118.1(7) . . ?
C19 C14 C10 122.7(7) . . ?
C15 C14 C10 119.2(7) . . ?
C16 C15 C14 122.0(8) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 119.4(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 117.9(7) . . ?
C16 C17 C20 120.0(7) . . ?
C18 C17 C20 122.1(7) . . ?
C19 C18 C17 123.7(7) . . ?
C19 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
C18 C19 C14 118.9(7) . . ?
C18 C19 H19 120.5 . . ?
C14 C19 H19 120.5 . . ?
O3 C20 O4 126.4(7) . . ?
O3 C20 C17 116.2(7) . . ?
O4 C20 C17 117.5(7) . . ?
C26 C21 C22 117.8(7) . . ?
C26 C21 C12 121.0(7) . . ?
C22 C21 C12 121.2(7) . . ?
C21 C22 C23 120.4(7) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.0(7) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 118.6(7) . . ?
C25 C24 C27 122.4(7) . . ?
C23 C24 C27 118.9(7) . . ?
C24 C25 C26 120.4(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 122.8(7) . . ?
C21 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
O6 C27 O5 125.1(8) . . ?
O6 C27 C24 118.1(8) . . ?
O5 C27 C24 116.9(8) . . ?
O8 C28 O7 122.2(6) . . ?
O8 C28 C29 119.9(7) . . ?
O7 C28 C29 117.8(7) . . ?
C30 C29 C34 120.1(6) . . ?
C30 C29 C28 118.8(7) . . ?
C34 C29 C28 121.0(7) . . ?
C31 C30 C29 118.5(7) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 123.4(7) . . ?
C30 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
C33 C32 C31 116.4(6) . . ?
C33 C32 C35 120.8(6) . . ?
C31 C32 C35 122.3(6) . . ?
C34 C33 C32 122.5(7) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C29 118.9(7) . . ?
C33 C34 H34 120.5 . . ?
C29 C34 H34 120.5 . . ?
C36 C35 C40 118.9(6) . . ?
C36 C35 C32 124.3(6) . . ?
C40 C35 C32 116.7(6) . . ?
C35 C36 C37 122.5(6) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C38 117.8(6) . . ?
C36 C37 C41 122.6(6) . . ?
C38 C37 C41 119.7(6) . . ?
C37 C38 C39 120.4(7) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 117.3(7) . . ?
C40 C39 C48 122.4(6) . . ?
C38 C39 C48 120.2(6) . . ?
C39 C40 C35 123.0(6) . . ?
C39 C40 H40 118.5 . . ?
C35 C40 H40 118.5 . . ?
C42 C41 C46 116.3(7) . . ?
C42 C41 C37 123.0(7) . . ?
C46 C41 C37 120.5(7) . . ?
C41 C42 C43 121.4(7) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C44 C43 C42 122.8(7) . . ?
C44 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
C43 C44 C45 117.8(6) . . ?
C43 C44 C47 122.2(7) . . ?
C45 C44 C47 119.9(6) . . ?
C46 C45 C44 121.8(7) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C41 119.7(7) . . ?
C45 C46 H46 120.1 . . ?
C41 C46 H46 120.1 . . ?
O10 C47 O9 125.8(6) . . ?
O10 C47 C44 115.2(7) . . ?
O9 C47 C44 119.0(6) . . ?
C49 C48 C53 116.7(7) . . ?
C49 C48 C39 125.0(7) . . ?
C53 C48 C39 118.3(6) . . ?
C50 C49 C48 122.8(7) . . ?
C50 C49 H49 118.6 . . ?
C48 C49 H49 118.6 . . ?
C49 C50 C51 120.4(7) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C52 120.8(7) . . ?
C50 C51 C54 120.4(7) . . ?
C52 C51 C54 118.8(7) . . ?
C51 C52 C53 117.5(7) . . ?
C51 C52 H52 121.2 . . ?
C53 C52 H52 121.2 . . ?
C48 C53 C52 121.7(7) . . ?
C48 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
O11 C54 O12 125.8(8) . . ?
O11 C54 C51 117.2(7) . . ?
O12 C54 C51 116.9(7) . . ?
O14 C55 O13 123.5(7) . . ?
O14 C55 C56 118.3(7) . . ?
O13 C55 C56 118.3(7) . . ?
C61 C56 C57 121.2(6) . . ?
C61 C56 C55 119.7(6) . . ?
C57 C56 C55 119.0(7) . . ?
C58 C57 C56 119.0(7) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C57 C58 C59 121.7(7) . . ?
C57 C58 H58 119.2 . . ?
C59 C58 H58 119.2 . . ?
C60 C59 C58 116.7(6) . . ?
C60 C59 C62 120.6(6) . . ?
C58 C59 C62 122.5(6) . . ?
C59 C60 C61 122.6(6) . . ?
C59 C60 H60 118.7 . . ?
C61 C60 H60 118.7 . . ?
C56 C61 C60 118.6(6) . . ?
C56 C61 H61 120.7 . . ?
C60 C61 H61 120.7 . . ?
C67 C62 C63 119.1(6) . . ?
C67 C62 C59 119.5(6) . . ?
C63 C62 C59 121.5(6) . . ?
C62 C63 C64 119.9(7) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.6(6) . . ?
C65 C64 C68 119.3(6) . . ?
C63 C64 C68 120.1(6) . . ?
C64 C65 C66 118.8(6) . . ?
C64 C65 H65 120.6 . . ?
C66 C65 H65 120.6 . . ?
C67 C66 C65 119.3(6) . . ?
C67 C66 C75 119.7(6) . . ?
C65 C66 C75 121.0(7) . . ?
C62 C67 C66 122.3(6) . . ?
C62 C67 H67 118.8 . . ?
C66 C67 H67 118.8 . . ?
C69 C68 C73 120.0 . . ?
C69 C68 C64 120.6(5) . . ?
C73 C68 C64 119.4(4) . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 H69 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 C74 120.3(5) . . ?
C72 C71 C74 119.7(5) . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H73 120.0 . . ?
C68 C73 H73 120.0 . . ?
O16 C74 O15 124.6(7) . . ?
O16 C74 C71 119.3(8) . . ?
O15 C74 C71 116.0(7) . . ?
C80 C75 C76 118.3(7) . . ?
C80 C75 C66 120.9(7) . . ?
C76 C75 C66 120.7(6) . . ?
C75 C76 C77 118.5(7) . . ?
C75 C76 H76 120.8 . . ?
C77 C76 H76 120.8 . . ?
C78 C77 C76 120.9(7) . . ?
C78 C77 H77 119.5 . . ?
C76 C77 H77 119.5 . . ?
C79 C78 C77 121.5(7) . . ?
C79 C78 C81 117.1(7) . . ?
C77 C78 C81 121.4(7) . . ?
C78 C79 C80 118.9(7) . . ?
C78 C79 H79 120.6 . . ?
C80 C79 H79 120.6 . . ?
C75 C80 C79 121.8(7) . . ?
C75 C80 H80 119.1 . . ?
C79 C80 H80 119.1 . . ?
O18 C81 O17 127.0(7) . . ?
O18 C81 C78 118.4(7) . . ?
O17 C81 C78 114.4(8) . . ?
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 1.951(5) 7_645 ?
Zn1 O18 1.969(5) . ?
Zn1 O19 1.970(4) . ?
Zn1 O2 1.990(5) . ?
Zn1 O1 2.479(5) . ?
Zn1 C1 2.537(7) . ?
Zn2 O17 1.923(6) . ?
Zn2 O8 1.952(5) . ?
Zn2 O12 1.965(6) 14_454 ?
Zn2 O19 1.988(4) . ?
Zn3 O11 1.909(5) 14_454 ?
Zn3 O5 1.942(5) 7_645 ?
Zn3 O19 1.954(4) . ?
Zn3 O14 1.965(4) 12_554 ?
Zn4 O3 2.074(4) . ?
Zn4 O3 2.074(4) 11_544 ?
Zn4 O10 2.100(4) 8_655 ?
Zn4 O10 2.100(4) 13_444 ?
Zn4 O20 2.105(3) 11_544 ?
Zn4 O20 2.105(3) . ?
Zn4 Zn5 3.1123(7) 11_544 ?
Zn4 Zn5 3.1123(7) . ?
Zn4 Zn6 3.1298(9) . ?
Zn5 O15 1.947(4) 10_544 ?
Zn5 O20 1.953(3) . ?
Zn5 O9 1.968(5) 8_655 ?
Zn5 O4 2.017(4) . ?
Zn6 O20 2.075(3) 16_554 ?
Zn6 O20 2.075(3) . ?
Zn6 O20 2.075(3) 11_544 ?
Zn6 O20 2.075(3) 5_544 ?
Zn6 O1W 2.164(5) 11_544 ?
Zn6 O1W 2.164(5) . ?
Zn6 Zn4 3.1298(9) 5_544 ?
K1 O1 2.699(5) . ?
K1 O1 2.699(5) 2 ?
K1 O13 2.707(5) 12_554 ?
K1 O13 2.707(5) 11_544 ?
K1 O7 2.742(5) 2 ?
K1 O7 2.742(5) . ?
O1 C1 1.209(9) . ?
O2 C1 1.263(9) . ?
O3 C20 1.225(7) . ?
O4 C20 1.261(7) . ?
O6 C27 1.250(9) . ?
O6 Zn1 1.951(5) 6_564 ?
O5 C27 1.264(9) . ?
O5 Zn3 1.942(5) 6_564 ?
O7 C28 1.252(8) . ?
O8 C28 1.237(8) . ?
O9 C47 1.252(7) . ?
O9 Zn5 1.968(5) 8_565 ?
O10 C47 1.241(7) . ?
O10 Zn4 2.100(4) 13_444 ?
O11 C54 1.224(8) . ?
O11 Zn3 1.909(5) 15_544 ?
O12 C54 1.277(8) . ?
O12 Zn2 1.965(6) 15_544 ?
O13 C55 1.256(8) . ?
O13 K1 2.707(5) 11_544 ?
O14 C55 1.246(8) . ?
O14 Zn3 1.965(4) 12_544 ?
O15 C74 1.278(9) . ?
O15 Zn5 1.947(4) 10_444 ?
O16 C74 1.213(8) . ?
O16 H16A 0.8498 . ?
O17 C81 1.260(8) . ?
O18 C81 1.237(8) . ?
O19 H19A 0.8500 . ?
O20 H20A 0.8500 . ?
C1 C2 1.479(9) . ?
C2 C7 1.357(9) . ?
C2 C3 1.416(9) . ?
C3 C4 1.404(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(8) . ?
C5 C8 1.495(9) . ?
C6 C7 1.348(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.361(8) . ?
C8 C9 1.402(9) . ?
C9 C10 1.407(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(9) . ?
C10 C14 1.527(9) . ?
C11 C12 1.365(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(9) . ?
C12 C21 1.483(9) . ?
C13 H13 0.9300 . ?
C14 C19 1.384(10) . ?
C14 C15 1.425(10) . ?
C15 C16 1.342(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.388(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(9) . ?
C17 C20 1.504(9) . ?
C18 C19 1.330(9) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C26 1.361(9) . ?
C21 C22 1.368(9) . ?
C22 C23 1.432(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.367(9) . ?
C24 C27 1.493(10) . ?
C25 C26 1.384(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C28 C29 1.513(9) . ?
C29 C30 1.361(8) . ?
C29 C34 1.389(8) . ?
C30 C31 1.353(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.374(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.363(8) . ?
C32 C35 1.524(7) . ?
C33 C34 1.352(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.342(8) . ?
C35 C40 1.373(9) . ?
C36 C37 1.385(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.403(9) . ?
C37 C41 1.504(9) . ?
C38 C39 1.415(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.362(8) . ?
C39 C48 1.479(9) . ?
C40 H40 0.9300 . ?
C41 C42 1.343(9) . ?
C41 C46 1.470(9) . ?
C42 C43 1.379(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.342(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(9) . ?
C44 C47 1.514(8) . ?
C45 C46 1.348(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C48 C49 1.376(9) . ?
C48 C53 1.377(9) . ?
C49 C50 1.348(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.356(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.375(9) . ?
C51 C54 1.523(10) . ?
C52 C53 1.421(9) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C55 C56 1.485(9) . ?
C56 C61 1.358(9) . ?
C56 C57 1.401(9) . ?
C57 C58 1.380(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.414(9) . ?
C58 H58 0.9300 . ?
C59 C60 1.379(8) . ?
C59 C62 1.491(9) . ?
C60 C61 1.412(8) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C67 1.344(8) . ?
C62 C63 1.371(8) . ?
C63 C64 1.387(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.353(9) . ?
C64 C68 1.520(7) . ?
C65 C66 1.404(8) . ?
C65 H65 0.9300 . ?
C66 C67 1.353(8) . ?
C66 C75 1.516(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C69 H69 0.9300 . ?
C70 C71 1.3900 . ?
C70 H70 0.9300 . ?
C71 C72 1.3900 . ?
C71 C74 1.488(8) . ?
C72 C73 1.3900 . ?
C72 H72 0.9300 . ?
C73 H73 0.9300 . ?
C75 C80 1.390(9) . ?
C75 C76 1.402(9) . ?
C76 C77 1.436(9) . ?
C76 H76 0.9300 . ?
C77 C78 1.357(9) . ?
C77 H77 0.9300 . ?
C78 C79 1.350(9) . ?
C78 C81 1.471(10) . ?
C79 C80 1.419(9) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
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 0.104 -0.007 -0.006 45883.0 2015.3
