#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:09:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179096 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305837.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_4305837
loop_
_publ_author_name
'Stephen R. Caskey'
'Antek G. Wong-Foy'
'Adam J. Matzger'
_publ_contact_author_address
;Department of Chemistry and the Macromolecular Science and Engineering Program
University of Michigan
930 North University Avenue
Ann Arbor, MI 48109-1055
;
_publ_contact_author_email       matzger@umich.edu
_publ_contact_author_fax         (734)615-8553
_publ_contact_author_name        'Adam J. Matzger'
_publ_contact_author_phone       (734)615-6627
_publ_section_title
;
Phase Selection and Discovery among Five Assembly Modes in a Coordination
Polymerization
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7751
_journal_page_last               7756
_journal_paper_doi               10.1021/ic800777r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C55.65 H33.3 O13.55 Zn4'
_chemical_formula_sum            'C55.65 H33.3 O13.55 Zn4'
_chemical_formula_weight         1179.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 113.567(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.3857(14)
_cell_length_b                   28.3859(14)
_cell_length_c                   31.6139(16)
_cell_measurement_reflns_used    23603
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.4
_cell_measurement_theta_min      6.5
_cell_volume                     21703.3(19)
_computing_cell_refinement       'CrystalClear 1.4'
_computing_data_collection       'CrystalClear 1.4'
_computing_data_reduction        'CrystalStructure 3.8.1'
_computing_molecular_graphics    'CrystalStructure 3.8.1'
_computing_publication_material  'CrystalStructure 3.8.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47250
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         6.53
_exptl_absorpt_coefficient_mu    1.264
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    0.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4760
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.000053(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1463P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2245
_refine_ls_wR_factor_ref         0.2431
_reflns_number_gt                7305
_reflns_number_total             11222
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800777r-file002_2.cif
_cod_data_source_block           Zn-ant
_cod_database_code               4305837
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'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.85684(4) 0.61180(3) 0.34980(3) 0.0789(4) Uani 1 1 d . . .
Zn2 Zn 0.97250(4) 0.58129(3) 0.42686(3) 0.0755(4) Uani 1 1 d . . .
Zn3 Zn 0.96835(4) 0.65222(3) 0.34785(3) 0.0821(4) Uani 1 1 d . . .
Zn4 Zn 0.92798(4) 0.68391(3) 0.42649(3) 0.0763(4) Uani 1 1 d . . .
O1 O 0.93196(16) 0.63209(12) 0.38770(13) 0.0757(12) Uani 1 1 d . . .
O2 O 0.8376(2) 0.55247(15) 0.36846(15) 0.0924(15) Uani 1 1 d . . .
O3 O 0.9230(2) 0.52783(15) 0.41606(14) 0.0827(14) Uani 1 1 d . . .
O4 O 1.03073(16) 0.55647(14) 0.40909(16) 0.0838(13) Uani 1 1 d . . .
O5 O 1.0184(2) 0.60235(17) 0.34759(16) 0.0955(16) Uani 1 1 d . . .
O6 O 0.9179(3) 0.65125(19) 0.28277(17) 0.1121(17) Uani 1 1 d . . .
O7 O 0.8449(2) 0.61077(17) 0.28472(17) 0.1019(18) Uani 1 1 d . . .
O8 O 1.01179(19) 0.70760(17) 0.36993(16) 0.1019(15) Uani 1 1 d . . .
O9 O 0.9759(2) 0.73399(15) 0.41918(17) 0.0939(15) Uani 1 1 d . . .
O10 O 0.8570(2) 0.71317(16) 0.40635(16) 0.0961(16) Uani 1 1 d . . .
O11 O 0.80606(17) 0.65940(16) 0.35208(14) 0.0891(14) Uani 1 1 d . . .
O12 O 0.99915(19) 0.59572(16) 0.49194(14) 0.0825(13) Uani 1 1 d . . .
O13 O 0.9645(2) 0.66845(17) 0.49123(14) 0.0984(15) Uani 1 1 d . . .
O14 O 0.8717(4) 0.6125(3) 0.4504(3) 0.107(3) Uiso 0.55 1 d P . .
C1 C 1.0332(3) 0.5647(3) 0.3694(3) 0.093(2) Uani 1 1 d . . .
C2 C 1.0542(3) 0.5248(2) 0.3503(2) 0.0723(18) Uani 1 1 d . . .
C3 C 1.0589(3) 0.5327(2) 0.3098(2) 0.082(2) Uani 1 1 d . . .
H3 H 1.0535 0.5633 0.2966 0.098 Uiso 1 1 calc R . .
C4 C 1.0721(3) 0.4947(3) 0.2881(2) 0.087(2) Uani 1 1 d . . .
H4 H 1.0755 0.4995 0.2596 0.105 Uiso 1 1 calc R . .
C5 C 1.0805(3) 0.4498(2) 0.3075(2) 0.0771(19) Uani 1 1 d . . .
C6 C 1.0779(3) 0.4432(2) 0.3499(2) 0.0793(19) Uani 1 1 d . . .
H6 H 1.0854 0.4131 0.3641 0.095 Uiso 1 1 calc R . .
C7 C 1.0645(3) 0.4804(3) 0.3713(2) 0.0786(19) Uani 1 1 d . . .
H7 H 1.0623 0.4759 0.4003 0.094 Uiso 1 1 calc R . .
C8 C 1.0943(3) 0.4097(2) 0.2826(3) 0.083(2) Uani 1 1 d . . .
C9 C 1.0689(3) 0.4085(3) 0.2337(2) 0.091(2) Uani 1 1 d . . .
H9 H 1.0440 0.4326 0.2169 0.109 Uiso 1 1 calc R . .
C10 C 1.0815(3) 0.3713(3) 0.2109(2) 0.081(2) Uani 1 1 d . . .
C11 C 1.1183(3) 0.3369(2) 0.2353(2) 0.083(2) Uani 1 1 d . . .
H11 H 1.1268 0.3119 0.2191 0.100 Uiso 1 1 calc R . .
C12 C 1.1435(3) 0.3379(3) 0.2835(3) 0.090(2) Uani 1 1 d . . .
C13 C 1.1320(3) 0.3743(2) 0.3075(2) 0.084(2) Uani 1 1 d . . .
H13 H 1.1492 0.3754 0.3403 0.100 Uiso 1 1 calc R . .
C14 C 1.0561(3) 0.3702(3) 0.1594(2) 0.082(2) Uani 1 1 d . . .
C15 C 1.0526(3) 0.4124(2) 0.1344(2) 0.082(2) Uani 1 1 d . . .
H15 H 1.0647 0.4415 0.1500 0.098 Uiso 1 1 calc R . .
C16 C 1.0314(3) 0.4104(2) 0.0869(2) 0.0774(19) Uani 1 1 d . . .
H16 H 1.0307 0.4384 0.0703 0.093 Uiso 1 1 calc R . .
C17 C 1.0114(3) 0.3698(2) 0.0627(2) 0.082(2) Uani 1 1 d . . .
C18 C 1.0160(3) 0.3276(3) 0.0882(2) 0.094(2) Uani 1 1 d . . .
H18 H 1.0039 0.2986 0.0725 0.112 Uiso 1 1 calc R . .
C19 C 1.0373(3) 0.3287(2) 0.1343(2) 0.087(2) Uani 1 1 d . . .
H19 H 1.0398 0.3001 0.1506 0.104 Uiso 1 1 calc R . .
C20 C 1.1847(3) 0.3010(3) 0.3083(2) 0.087(2) Uani 1 1 d . . .
C21 C 1.2332(3) 0.3120(2) 0.3482(2) 0.093(2) Uani 1 1 d . . .
H21 H 1.2379 0.3431 0.3603 0.112 Uiso 1 1 calc R . .
C22 C 1.2736(3) 0.2785(3) 0.3696(2) 0.099(2) Uani 1 1 d . . .
H22 H 1.3053 0.2863 0.3964 0.118 Uiso 1 1 calc R . .
C23 C 1.2672(3) 0.2346(2) 0.3519(3) 0.083(2) Uani 1 1 d . . .
C24 C 1.2175(3) 0.2223(3) 0.3126(2) 0.091(2) Uani 1 1 d . . .
H24 H 1.2122 0.1909 0.3013 0.109 Uiso 1 1 calc R . .
C25 C 1.1780(3) 0.2554(3) 0.2915(2) 0.088(2) Uani 1 1 d . . .
H25 H 1.1459 0.2471 0.2652 0.106 Uiso 1 1 calc R . .
C26 C 0.8700(4) 0.5269(3) 0.4000(3) 0.082(2) Uani 1 1 d . . .
C27 C 0.8456(4) 0.4927(2) 0.4226(3) 0.082(2) Uani 1 1 d . . .
C28 C 0.8796(3) 0.4682(2) 0.4627(2) 0.085(2) Uani 1 1 d . . .
H28 H 0.9186 0.4717 0.4742 0.102 Uiso 1 1 calc R . .
C29 C 0.8568(4) 0.4391(2) 0.4853(2) 0.094(2) Uani 1 1 d . . .
H29 H 0.8803 0.4224 0.5120 0.112 Uiso 1 1 calc R . .
C30 C 0.7989(4) 0.4339(3) 0.4695(3) 0.096(2) Uani 1 1 d . . .
C31 C 0.7655(3) 0.4601(3) 0.4283(3) 0.104(2) Uani 1 1 d . . .
H31 H 0.7263 0.4579 0.4167 0.124 Uiso 1 1 calc R . .
C32 C 0.7894(4) 0.4879(2) 0.4059(2) 0.096(2) Uani 1 1 d . . .
H32 H 0.7667 0.5039 0.3785 0.115 Uiso 1 1 calc R . .
C33 C 0.7735(4) 0.4042(3) 0.4934(3) 0.105(3) Uani 1 1 d . . .
C34 C 0.7969(3) 0.4011(3) 0.5407(3) 0.108(3) Uani 1 1 d . . .
H34 H 0.8306 0.4173 0.5572 0.130 Uiso 1 1 calc R . .
C35 C 0.7727(4) 0.3749(3) 0.5653(3) 0.110(3) Uani 1 1 d . . .
C36 C 0.7243(4) 0.3517(3) 0.5410(3) 0.126(3) Uani 1 1 d . . .
H36 H 0.7072 0.3338 0.5571 0.151 Uiso 1 1 calc R . .
C37 C 0.6993(4) 0.3541(3) 0.4920(3) 0.114(3) Uani 1 1 d . . .
C38 C 0.7252(4) 0.3803(3) 0.4701(3) 0.122(3) Uani 1 1 d . . .
H38 H 0.7090 0.3819 0.4373 0.146 Uiso 1 1 calc R . .
C39 C 0.6484(4) 0.3261(3) 0.4668(3) 0.125(3) Uani 1 1 d . . .
C40 C 0.6051(4) 0.3226(3) 0.4819(3) 0.111(3) Uani 1 1 d . . .
H40 H 0.6065 0.3409 0.5075 0.134 Uiso 1 1 calc R . .
C41 C 0.5615(3) 0.2937(3) 0.4606(3) 0.110(3) Uani 1 1 d . . .
H41 H 0.5332 0.2903 0.4717 0.132 Uiso 1 1 calc R . .
C42 C 0.5594(4) 0.2685(3) 0.4211(3) 0.117(3) Uani 1 1 d . . .
C43 C 0.6005(4) 0.2726(3) 0.4063(3) 0.135(4) Uani 1 1 d . . .
H43 H 0.5986 0.2548 0.3804 0.162 Uiso 1 1 calc R . .
C44 C 0.6432(4) 0.3007(4) 0.4268(3) 0.139(4) Uani 1 1 d . . .
H44 H 0.6706 0.3038 0.4146 0.167 Uiso 1 1 calc R . .
C45 C 0.7964(4) 0.3729(3) 0.6165(3) 0.107(3) Uani 1 1 d . . .
C46 C 0.8529(5) 0.3595(3) 0.6393(3) 0.107(3) Uani 1 1 d . . .
H46 H 0.8739 0.3518 0.6219 0.128 Uiso 1 1 calc R . .
C47 C 0.8770(3) 0.3579(2) 0.6873(3) 0.100(2) Uani 1 1 d . . .
H47 H 0.9146 0.3488 0.7024 0.120 Uiso 1 1 calc R . .
C48 C 0.8480(4) 0.3689(3) 0.7131(3) 0.092(2) Uani 1 1 d . . .
C49 C 0.7932(5) 0.3821(3) 0.6912(3) 0.111(3) Uani 1 1 d . . .
H49 H 0.7729 0.3905 0.7091 0.134 Uiso 1 1 calc R . .
C50 C 0.7666(4) 0.3833(3) 0.6416(3) 0.120(3) Uani 1 1 d . . .
H50 H 0.7286 0.3913 0.6267 0.144 Uiso 1 1 calc R . .
C51 C 0.8706(4) 0.6298(3) 0.2646(3) 0.096(3) Uani 1 1 d . . .
C52 C 1.0131(4) 0.7354(3) 0.4032(3) 0.103(3) Uani 1 1 d . . .
C53 C 0.8154(4) 0.7002(3) 0.3733(3) 0.091(2) Uani 1 1 d . . .
C54 C 0.9910(3) 0.6304(3) 0.5115(3) 0.081(2) Uani 1 1 d . . .
C55 C 0.8569(6) 0.5824(5) 0.5129(5) 0.127(5) Uiso 0.55 1 d P . .
H55A H 0.8551 0.5481 0.5090 0.153 Uiso 0.55 1 calc PR . .
H55B H 0.8331 0.5920 0.5285 0.153 Uiso 0.55 1 calc PR . .
H55C H 0.8951 0.5918 0.5315 0.153 Uiso 0.55 1 calc PR . .
C56 C 0.8395(6) 0.6033(5) 0.4712(5) 0.106(4) Uiso 0.55 1 d P . .
C57 C 0.7766(8) 0.6064(7) 0.4443(6) 0.187(8) Uiso 0.55 1 d P . .
H57B H 0.7638 0.6378 0.4482 0.225 Uiso 0.55 1 calc PR . .
H57C H 0.7585 0.5826 0.4560 0.225 Uiso 0.55 1 calc PR . .
H57A H 0.7674 0.6007 0.4115 0.225 Uiso 0.55 1 calc PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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
O2 Zn1 O11 109.4(2) . . ?
O2 Zn1 O1 113.52(18) . . ?
O11 Zn1 O1 108.77(17) . . ?
O2 Zn1 O7 111.1(2) . . ?
O11 Zn1 O7 103.2(2) . . ?
O1 Zn1 O7 110.4(2) . . ?
O2 Zn1 Zn4 118.84(13) . . ?
O11 Zn1 Zn4 74.03(14) . . ?
O1 Zn1 Zn4 35.83(11) . . ?
O7 Zn1 Zn4 127.96(17) . . ?
O1 Zn2 O12 113.48(17) . . ?
O1 Zn2 O3 108.11(18) . . ?
O12 Zn2 O3 106.59(18) . . ?
O1 Zn2 O4 112.45(17) . . ?
O12 Zn2 O4 112.75(19) . . ?
O3 Zn2 O4 102.56(19) . . ?
O1 Zn2 Zn4 35.98(11) . . ?
O12 Zn2 Zn4 77.52(14) . . ?
O3 Zn2 Zn4 120.01(15) . . ?
O4 Zn2 Zn4 131.74(13) . . ?
O8 Zn3 O5 107.1(2) . . ?
O8 Zn3 O1 112.61(19) . . ?
O5 Zn3 O1 107.50(18) . . ?
O8 Zn3 O6 117.0(2) . . ?
O5 Zn3 O6 99.4(2) . . ?
O1 Zn3 O6 111.8(2) . . ?
O10 Zn4 O13 117.3(2) . . ?
O10 Zn4 O1 114.31(18) . . ?
O13 Zn4 O1 111.49(18) . . ?
O10 Zn4 O9 103.6(2) . . ?
O13 Zn4 O9 102.5(2) . . ?
O1 Zn4 O9 105.79(19) . . ?
O10 Zn4 Zn2 136.08(15) . . ?
O13 Zn4 Zn2 75.98(14) . . ?
O1 Zn4 Zn2 35.51(11) . . ?
O9 Zn4 Zn2 114.33(15) . . ?
O10 Zn4 Zn1 79.81(15) . . ?
O13 Zn4 Zn1 123.93(14) . . ?
O1 Zn4 Zn1 35.92(12) . . ?
O9 Zn4 Zn1 126.06(15) . . ?
Zn2 Zn4 Zn1 60.50(3) . . ?
Zn2 O1 Zn4 108.51(18) . . ?
Zn2 O1 Zn1 109.98(17) . . ?
Zn4 O1 Zn1 108.25(19) . . ?
Zn2 O1 Zn3 110.18(19) . . ?
Zn4 O1 Zn3 110.50(17) . . ?
Zn1 O1 Zn3 109.39(18) . . ?
C26 O2 Zn1 125.0(5) . . ?
C26 O3 Zn2 129.5(5) . . ?
C1 O4 Zn2 123.8(5) . . ?
C1 O5 Zn3 133.5(5) . . ?
C51 O6 Zn3 127.0(5) . . ?
C51 O7 Zn1 130.6(6) . . ?
C52 O8 Zn3 127.7(6) . . ?
C52 O9 Zn4 134.4(5) . . ?
C53 O10 Zn4 125.2(5) . . ?
C53 O11 Zn1 130.4(5) . . ?
C54 O12 Zn2 130.1(5) . . ?
C54 O13 Zn4 130.5(4) . . ?
O5 C1 O4 124.0(8) . . ?
O5 C1 C2 120.9(7) . . ?
O4 C1 C2 115.0(8) . . ?
C3 C2 C7 121.4(6) . . ?
C3 C2 C1 116.6(7) . . ?
C7 C2 C1 121.8(7) . . ?
C2 C3 C4 118.3(6) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 119.3(6) . . ?
C6 C5 C8 121.2(6) . . ?
C4 C5 C8 119.4(7) . . ?
C7 C6 C5 119.8(6) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C2 119.9(6) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C13 C8 C9 120.8(6) . . ?
C13 C8 C5 120.7(6) . . ?
C9 C8 C5 118.5(6) . . ?
C10 C9 C8 118.4(6) . . ?
C10 C9 H9 120.8 . . ?
C8 C9 H9 120.8 . . ?
C11 C10 C9 120.7(6) . . ?
C11 C10 C14 120.3(6) . . ?
C9 C10 C14 119.0(7) . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 C20 120.8(7) . . ?
C11 C12 C20 119.1(7) . . ?
C12 C13 C8 119.0(6) . . ?
C12 C13 H13 120.5 . . ?
C8 C13 H13 120.5 . . ?
C19 C14 C15 117.8(6) . . ?
C19 C14 C10 122.8(6) . . ?
C15 C14 C10 119.4(6) . . ?
C16 C15 C14 118.7(6) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C17 C16 C15 123.0(6) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C18 117.7(6) . . ?
C16 C17 C54 120.3(6) . 6_565 ?
C18 C17 C54 121.7(6) . 6_565 ?
C19 C18 C17 120.3(6) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 122.5(6) . . ?
C18 C19 H19 118.7 . . ?
C14 C19 H19 118.7 . . ?
C25 C20 C21 118.5(7) . . ?
C25 C20 C12 120.3(7) . . ?
C21 C20 C12 121.2(7) . . ?
C22 C21 C20 121.5(6) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C23 C22 C21 119.2(7) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 120.0(7) . . ?
C22 C23 C53 117.5(7) . 3_545 ?
C24 C23 C53 122.4(7) . 3_545 ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C20 120.2(7) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
O2 C26 O3 126.2(7) . . ?
O2 C26 C27 118.1(8) . . ?
O3 C26 C27 115.7(8) . . ?
C32 C27 C28 120.0(7) . . ?
C32 C27 C26 119.3(8) . . ?
C28 C27 C26 120.6(8) . . ?
C29 C28 C27 120.6(7) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.9(7) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C31 116.6(7) . . ?
C29 C30 C33 122.2(8) . . ?
C31 C30 C33 121.2(8) . . ?
C32 C31 C30 121.1(7) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C27 C32 C31 120.7(7) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C38 C33 C34 118.1(7) . . ?
C38 C33 C30 121.9(7) . . ?
C34 C33 C30 120.0(8) . . ?
C33 C34 C35 122.1(7) . . ?
C33 C34 H34 118.9 . . ?
C35 C34 H34 118.9 . . ?
C36 C35 C34 118.3(7) . . ?
C36 C35 C45 119.0(8) . . ?
C34 C35 C45 122.6(8) . . ?
C35 C36 C37 120.6(7) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 118.0(8) . . ?
C38 C37 C39 123.0(8) . . ?
C36 C37 C39 118.9(8) . . ?
C37 C38 C33 122.8(8) . . ?
C37 C38 H38 118.6 . . ?
C33 C38 H38 118.6 . . ?
C40 C39 C44 117.8(8) . . ?
C40 C39 C37 122.5(9) . . ?
C44 C39 C37 119.7(9) . . ?
C41 C40 C39 121.1(8) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 C42 118.1(8) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
C43 C42 C41 120.5(7) . . ?
C43 C42 C52 125.7(9) . 3_445 ?
C41 C42 C52 113.5(9) . 3_445 ?
C44 C43 C42 122.0(8) . . ?
C44 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
C43 C44 C39 120.3(8) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
C50 C45 C46 119.8(9) . . ?
C50 C45 C35 122.7(10) . . ?
C46 C45 C35 117.5(9) . . ?
C47 C46 C45 119.4(8) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C48 C47 C46 121.7(8) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C49 119.2(8) . . ?
C47 C48 C51 125.7(10) . 6_566 ?
C49 C48 C51 115.0(9) . 6_566 ?
C48 C49 C50 120.7(8) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 119.2(9) . . ?
C45 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
O7 C51 O6 127.7(9) . . ?
O7 C51 C48 120.9(9) . 6_565 ?
O6 C51 C48 111.4(9) . 6_565 ?
O9 C52 O8 121.7(9) . . ?
O9 C52 C42 121.5(8) . 3 ?
O8 C52 C42 116.7(9) . 3 ?
O10 C53 O11 128.3(7) . . ?
O10 C53 C23 119.2(7) . 3_455 ?
O11 C53 C23 112.5(7) . 3_455 ?
O12 C54 O13 125.7(7) . . ?
O12 C54 C17 119.0(6) . 6_566 ?
O13 C54 C17 115.3(7) . 6_566 ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O14 C56 C55 123.5(14) . . ?
O14 C56 C57 119.4(14) . . ?
C55 C56 C57 115.9(15) . . ?
C56 C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 C57 H57A 109.5 . . ?
H57B C57 H57A 109.5 . . ?
H57C C57 H57A 109.5 . . ?
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 O2 1.918(4) . ?
Zn1 O11 1.924(5) . ?
Zn1 O1 1.949(4) . ?
Zn1 O7 1.953(5) . ?
Zn1 Zn4 3.1547(11) . ?
Zn2 O1 1.923(4) . ?
Zn2 O12 1.933(4) . ?
Zn2 O3 1.942(5) . ?
Zn2 O4 1.966(4) . ?
Zn2 Zn4 3.1389(11) . ?
Zn3 O8 1.906(5) . ?
Zn3 O5 1.938(5) . ?
Zn3 O1 1.950(4) . ?
Zn3 O6 1.953(5) . ?
Zn4 O10 1.910(5) . ?
Zn4 O13 1.932(4) . ?
Zn4 O1 1.945(4) . ?
Zn4 O9 1.976(5) . ?
O2 C26 1.253(8) . ?
O3 C26 1.283(8) . ?
O4 C1 1.304(7) . ?
O5 C1 1.247(8) . ?
O6 C51 1.298(9) . ?
O7 C51 1.225(10) . ?
O8 C52 1.305(8) . ?
O9 C52 1.271(9) . ?
O10 C53 1.230(8) . ?
O11 C53 1.313(7) . ?
O12 C54 1.227(7) . ?
O13 C54 1.306(7) . ?
O14 C56 1.291(14) . ?
C1 C2 1.488(9) . ?
C2 C3 1.353(7) . ?
C2 C7 1.401(8) . ?
C3 C4 1.396(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(8) . ?
C5 C8 1.508(8) . ?
C6 C7 1.374(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.412(8) . ?
C8 C9 1.421(8) . ?
C9 C10 1.390(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(8) . ?
C10 C14 1.491(8) . ?
C11 C12 1.399(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(8) . ?
C12 C20 1.486(8) . ?
C13 H13 0.9500 . ?
C14 C19 1.396(8) . ?
C14 C15 1.420(8) . ?
C15 C16 1.376(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.423(8) . ?
C17 C54 1.487(9) 6_565 ?
C18 C19 1.336(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.383(8) . ?
C20 C21 1.427(8) . ?
C21 C22 1.388(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.349(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.444(8) . ?
C23 C53 1.529(10) 3_545 ?
C24 C25 1.362(8) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.494(9) . ?
C27 C32 1.369(9) . ?
C27 C28 1.409(8) . ?
C28 C29 1.379(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.412(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.452(9) . ?
C30 C33 1.462(10) . ?
C31 C32 1.370(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.370(9) . ?
C33 C34 1.374(9) . ?
C34 C35 1.402(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.368(9) . ?
C35 C45 1.484(10) . ?
C36 C37 1.424(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(9) . ?
C37 C39 1.489(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.406(10) . ?
C39 C44 1.412(10) . ?
C40 C41 1.354(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.417(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.347(11) . ?
C42 C52 1.464(11) 3_445 ?
C43 C44 1.319(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.356(10) . ?
C45 C46 1.422(10) . ?
C46 C47 1.392(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.361(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.380(10) . ?
C48 C51 1.493(10) 6_566 ?
C49 C50 1.439(10) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C48 1.493(10) 6_565 ?
C52 C42 1.464(11) 3 ?
C53 C23 1.529(10) 3_455 ?
C54 C17 1.487(9) 6_566 ?
C55 C56 1.347(15) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.535(19) . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 H57A 0.9800 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn2 Zn4 O10 64.3(3) . . . . ?
O12 Zn2 Zn4 O10 -117.2(3) . . . . ?
O3 Zn2 Zn4 O10 -15.1(3) . . . . ?
O4 Zn2 Zn4 O10 133.4(3) . . . . ?
O1 Zn2 Zn4 O13 179.3(2) . . . . ?
O12 Zn2 Zn4 O13 -2.1(2) . . . . ?
O3 Zn2 Zn4 O13 100.0(2) . . . . ?
O4 Zn2 Zn4 O13 -111.6(2) . . . . ?
O12 Zn2 Zn4 O1 178.5(2) . . . . ?
O3 Zn2 Zn4 O1 -79.4(2) . . . . ?
O4 Zn2 Zn4 O1 69.0(3) . . . . ?
O1 Zn2 Zn4 O9 -83.1(2) . . . . ?
O12 Zn2 Zn4 O9 95.4(2) . . . . ?
O3 Zn2 Zn4 O9 -162.5(2) . . . . ?
O4 Zn2 Zn4 O9 -14.1(2) . . . . ?
O1 Zn2 Zn4 Zn1 36.0(2) . . . . ?
O12 Zn2 Zn4 Zn1 -145.49(14) . . . . ?
O3 Zn2 Zn4 Zn1 -43.38(14) . . . . ?
O4 Zn2 Zn4 Zn1 105.03(17) . . . . ?
O2 Zn1 Zn4 O10 -105.2(2) . . . . ?
O11 Zn1 Zn4 O10 -1.5(2) . . . . ?
O1 Zn1 Zn4 O10 164.0(2) . . . . ?
O7 Zn1 Zn4 O10 93.0(3) . . . . ?
O2 Zn1 Zn4 O13 11.0(3) . . . . ?
O11 Zn1 Zn4 O13 114.7(2) . . . . ?
O1 Zn1 Zn4 O13 -79.9(3) . . . . ?
O7 Zn1 Zn4 O13 -150.8(3) . . . . ?
O2 Zn1 Zn4 O1 90.9(3) . . . . ?
O11 Zn1 Zn4 O1 -165.5(2) . . . . ?
O7 Zn1 Zn4 O1 -71.0(3) . . . . ?
O2 Zn1 Zn4 O9 155.3(2) . . . . ?
O11 Zn1 Zn4 O9 -101.0(2) . . . . ?
O1 Zn1 Zn4 O9 64.4(3) . . . . ?
O7 Zn1 Zn4 O9 -6.5(3) . . . . ?
O2 Zn1 Zn4 Zn2 55.32(18) . . . . ?
O11 Zn1 Zn4 Zn2 158.96(14) . . . . ?
O1 Zn1 Zn4 Zn2 -35.58(18) . . . . ?
O7 Zn1 Zn4 Zn2 -106.5(2) . . . . ?
O12 Zn2 O1 Zn4 -1.6(3) . . . . ?
O3 Zn2 O1 Zn4 116.4(2) . . . . ?
O4 Zn2 O1 Zn4 -131.06(19) . . . . ?
O12 Zn2 O1 Zn1 -119.8(2) . . . . ?
O3 Zn2 O1 Zn1 -1.8(2) . . . . ?
O4 Zn2 O1 Zn1 110.7(2) . . . . ?
Zn4 Zn2 O1 Zn1 -118.2(3) . . . . ?
O12 Zn2 O1 Zn3 119.5(2) . . . . ?
O3 Zn2 O1 Zn3 -122.5(2) . . . . ?
O4 Zn2 O1 Zn3 -10.0(2) . . . . ?
Zn4 Zn2 O1 Zn3 121.1(3) . . . . ?
O10 Zn4 O1 Zn2 -136.7(2) . . . . ?
O13 Zn4 O1 Zn2 -0.7(3) . . . . ?
O9 Zn4 O1 Zn2 109.9(2) . . . . ?
Zn1 Zn4 O1 Zn2 -119.3(3) . . . . ?
O10 Zn4 O1 Zn1 -17.4(3) . . . . ?
O13 Zn4 O1 Zn1 118.6(2) . . . . ?
O9 Zn4 O1 Zn1 -130.7(2) . . . . ?
Zn2 Zn4 O1 Zn1 119.3(3) . . . . ?
O10 Zn4 O1 Zn3 102.4(2) . . . . ?
O13 Zn4 O1 Zn3 -121.6(2) . . . . ?
O9 Zn4 O1 Zn3 -11.0(2) . . . . ?
Zn2 Zn4 O1 Zn3 -120.9(3) . . . . ?
Zn1 Zn4 O1 Zn3 119.8(3) . . . . ?
O2 Zn1 O1 Zn2 11.2(3) . . . . ?
O11 Zn1 O1 Zn2 133.17(19) . . . . ?
O7 Zn1 O1 Zn2 -114.3(2) . . . . ?
Zn4 Zn1 O1 Zn2 118.4(3) . . . . ?
O2 Zn1 O1 Zn4 -107.2(2) . . . . ?
O11 Zn1 O1 Zn4 14.8(2) . . . . ?
O7 Zn1 O1 Zn4 127.3(2) . . . . ?
O2 Zn1 O1 Zn3 132.3(2) . . . . ?
O11 Zn1 O1 Zn3 -105.70(19) . . . . ?
O7 Zn1 O1 Zn3 6.9(2) . . . . ?
Zn4 Zn1 O1 Zn3 -120.5(3) . . . . ?
O8 Zn3 O1 Zn2 -100.1(2) . . . . ?
O5 Zn3 O1 Zn2 17.6(2) . . . . ?
O6 Zn3 O1 Zn2 125.7(2) . . . . ?
O8 Zn3 O1 Zn4 19.8(3) . . . . ?
O5 Zn3 O1 Zn4 137.5(2) . . . . ?
O6 Zn3 O1 Zn4 -114.4(2) . . . . ?
O8 Zn3 O1 Zn1 138.9(2) . . . . ?
O5 Zn3 O1 Zn1 -103.4(2) . . . . ?
O6 Zn3 O1 Zn1 4.7(2) . . . . ?
O11 Zn1 O2 C26 -125.5(5) . . . . ?
O1 Zn1 O2 C26 -3.9(6) . . . . ?
O7 Zn1 O2 C26 121.2(6) . . . . ?
Zn4 Zn1 O2 C26 -43.5(6) . . . . ?
O1 Zn2 O3 C26 -23.2(6) . . . . ?
O12 Zn2 O3 C26 99.2(6) . . . . ?
O4 Zn2 O3 C26 -142.1(5) . . . . ?
Zn4 Zn2 O3 C26 14.2(6) . . . . ?
O1 Zn2 O4 C1 -16.0(6) . . . . ?
O12 Zn2 O4 C1 -145.9(5) . . . . ?
O3 Zn2 O4 C1 99.9(5) . . . . ?
Zn4 Zn2 O4 C1 -52.4(6) . . . . ?
O8 Zn3 O5 C1 115.0(7) . . . . ?
O1 Zn3 O5 C1 -6.2(7) . . . . ?
O6 Zn3 O5 C1 -122.8(7) . . . . ?
O8 Zn3 O6 C51 -148.6(6) . . . . ?
O5 Zn3 O6 C51 96.7(6) . . . . ?
O1 Zn3 O6 C51 -16.6(6) . . . . ?
O2 Zn1 O7 C51 -145.1(7) . . . . ?
O11 Zn1 O7 C51 97.8(7) . . . . ?
O1 Zn1 O7 C51 -18.3(7) . . . . ?
Zn4 Zn1 O7 C51 17.9(8) . . . . ?
O5 Zn3 O8 C52 -128.1(6) . . . . ?
O1 Zn3 O8 C52 -10.2(7) . . . . ?
O6 Zn3 O8 C52 121.5(6) . . . . ?
O10 Zn4 O9 C52 -136.0(7) . . . . ?
O13 Zn4 O9 C52 101.4(7) . . . . ?
O1 Zn4 O9 C52 -15.5(8) . . . . ?
Zn2 Zn4 O9 C52 21.4(8) . . . . ?
Zn1 Zn4 O9 C52 -48.8(8) . . . . ?
O13 Zn4 O10 C53 -129.7(6) . . . . ?
O1 Zn4 O10 C53 3.6(7) . . . . ?
O9 Zn4 O10 C53 118.2(6) . . . . ?
Zn2 Zn4 O10 C53 -31.5(7) . . . . ?
Zn1 Zn4 O10 C53 -6.7(6) . . . . ?
O2 Zn1 O11 C53 125.9(6) . . . . ?
O1 Zn1 O11 C53 1.4(6) . . . . ?
O7 Zn1 O11 C53 -115.8(6) . . . . ?
Zn4 Zn1 O11 C53 10.4(5) . . . . ?
O1 Zn2 O12 C54 5.6(7) . . . . ?
O3 Zn2 O12 C54 -113.3(6) . . . . ?
O4 Zn2 O12 C54 134.9(6) . . . . ?
Zn4 Zn2 O12 C54 4.6(6) . . . . ?
O10 Zn4 O13 C54 135.9(6) . . . . ?
O1 Zn4 O13 C54 1.4(6) . . . . ?
O9 Zn4 O13 C54 -111.4(6) . . . . ?
Zn2 Zn4 O13 C54 1.0(6) . . . . ?
Zn1 Zn4 O13 C54 39.7(6) . . . . ?
Zn3 O5 C1 O4 -22.7(11) . . . . ?
Zn3 O5 C1 C2 155.7(5) . . . . ?
Zn2 O4 C1 O5 34.1(9) . . . . ?
Zn2 O4 C1 C2 -144.4(5) . . . . ?
O5 C1 C2 C3 3.5(10) . . . . ?
O4 C1 C2 C3 -178.0(6) . . . . ?
O5 C1 C2 C7 -171.9(7) . . . . ?
O4 C1 C2 C7 6.7(9) . . . . ?
C7 C2 C3 C4 2.8(10) . . . . ?
C1 C2 C3 C4 -172.5(6) . . . . ?
C2 C3 C4 C5 -0.3(10) . . . . ?
C3 C4 C5 C6 -2.7(10) . . . . ?
C3 C4 C5 C8 179.6(6) . . . . ?
C4 C5 C6 C7 3.2(10) . . . . ?
C8 C5 C6 C7 -179.2(6) . . . . ?
C5 C6 C7 C2 -0.7(10) . . . . ?
C3 C2 C7 C6 -2.4(10) . . . . ?
C1 C2 C7 C6 172.8(6) . . . . ?
C6 C5 C8 C13 -34.6(9) . . . . ?
C4 C5 C8 C13 143.0(7) . . . . ?
C6 C5 C8 C9 145.9(7) . . . . ?
C4 C5 C8 C9 -36.5(9) . . . . ?
C13 C8 C9 C10 0.9(10) . . . . ?
C5 C8 C9 C10 -179.6(6) . . . . ?
C8 C9 C10 C11 -0.9(11) . . . . ?
C8 C9 C10 C14 -178.8(6) . . . . ?
C9 C10 C11 C12 0.8(11) . . . . ?
C14 C10 C11 C12 178.6(6) . . . . ?
C10 C11 C12 C13 -0.6(11) . . . . ?
C10 C11 C12 C20 -177.5(7) . . . . ?
C11 C12 C13 C8 0.6(10) . . . . ?
C20 C12 C13 C8 177.4(6) . . . . ?
C9 C8 C13 C12 -0.7(10) . . . . ?
C5 C8 C13 C12 179.8(6) . . . . ?
C11 C10 C14 C19 41.5(10) . . . . ?
C9 C10 C14 C19 -140.6(7) . . . . ?
C11 C10 C14 C15 -135.8(7) . . . . ?
C9 C10 C14 C15 42.2(10) . . . . ?
C19 C14 C15 C16 -0.4(10) . . . . ?
C10 C14 C15 C16 177.0(6) . . . . ?
C14 C15 C16 C17 2.8(10) . . . . ?
C15 C16 C17 C18 -3.8(10) . . . . ?
C15 C16 C17 C54 -177.7(6) . . . 6_565 ?
C16 C17 C18 C19 2.6(11) . . . . ?
C54 C17 C18 C19 176.3(7) 6_565 . . . ?
C17 C18 C19 C14 -0.3(11) . . . . ?
C15 C14 C19 C18 -0.8(10) . . . . ?
C10 C14 C19 C18 -178.0(7) . . . . ?
C13 C12 C20 C25 147.8(7) . . . . ?
C11 C12 C20 C25 -35.4(10) . . . . ?
C13 C12 C20 C21 -35.5(10) . . . . ?
C11 C12 C20 C21 141.3(7) . . . . ?
C25 C20 C21 C22 1.2(11) . . . . ?
C12 C20 C21 C22 -175.6(7) . . . . ?
C20 C21 C22 C23 0.9(11) . . . . ?
C21 C22 C23 C24 -3.3(11) . . . . ?
C21 C22 C23 C53 173.6(6) . . . 3_545 ?
C22 C23 C24 C25 3.8(11) . . . . ?
C53 C23 C24 C25 -173.0(6) 3_545 . . . ?
C23 C24 C25 C20 -1.6(10) . . . . ?
C21 C20 C25 C24 -0.7(11) . . . . ?
C12 C20 C25 C24 176.0(6) . . . . ?
Zn1 O2 C26 O3 -21.5(10) . . . . ?
Zn1 O2 C26 C27 156.9(4) . . . . ?
Zn2 O3 C26 O2 37.9(10) . . . . ?
Zn2 O3 C26 C27 -140.5(5) . . . . ?
O2 C26 C27 C32 4.8(9) . . . . ?
O3 C26 C27 C32 -176.6(6) . . . . ?
O2 C26 C27 C28 -170.4(6) . . . . ?
O3 C26 C27 C28 8.2(9) . . . . ?
C32 C27 C28 C29 0.2(10) . . . . ?
C26 C27 C28 C29 175.4(6) . . . . ?
C27 C28 C29 C30 -1.2(11) . . . . ?
C28 C29 C30 C31 0.6(11) . . . . ?
C28 C29 C30 C33 -178.6(7) . . . . ?
C29 C30 C31 C32 0.9(11) . . . . ?
C33 C30 C31 C32 -180.0(7) . . . . ?
C28 C27 C32 C31 1.3(11) . . . . ?
C26 C27 C32 C31 -173.9(6) . . . . ?
C30 C31 C32 C27 -1.8(11) . . . . ?
C29 C30 C33 C38 -147.1(8) . . . . ?
C31 C30 C33 C38 33.8(12) . . . . ?
C29 C30 C33 C34 35.3(12) . . . . ?
C31 C30 C33 C34 -143.8(8) . . . . ?
C38 C33 C34 C35 -0.7(13) . . . . ?
C30 C33 C34 C35 177.0(8) . . . . ?
C33 C34 C35 C36 0.3(13) . . . . ?
C33 C34 C35 C45 -177.4(9) . . . . ?
C34 C35 C36 C37 0.1(13) . . . . ?
C45 C35 C36 C37 177.9(8) . . . . ?
C35 C36 C37 C38 -0.1(13) . . . . ?
C35 C36 C37 C39 176.5(8) . . . . ?
C36 C37 C38 C33 -0.4(13) . . . . ?
C39 C37 C38 C33 -176.8(9) . . . . ?
C34 C33 C38 C37 0.8(13) . . . . ?
C30 C33 C38 C37 -176.8(8) . . . . ?
C38 C37 C39 C40 -141.5(9) . . . . ?
C36 C37 C39 C40 42.1(13) . . . . ?
C38 C37 C39 C44 40.4(13) . . . . ?
C36 C37 C39 C44 -136.0(9) . . . . ?
C44 C39 C40 C41 3.9(13) . . . . ?
C37 C39 C40 C41 -174.2(8) . . . . ?
C39 C40 C41 C42 -2.9(12) . . . . ?
C40 C41 C42 C43 1.7(13) . . . . ?
C40 C41 C42 C52 175.1(7) . . . 3_445 ?
C41 C42 C43 C44 -1.7(15) . . . . ?
C52 C42 C43 C44 -174.2(9) 3_445 . . . ?
C42 C43 C44 C39 2.8(16) . . . . ?
C40 C39 C44 C43 -3.9(14) . . . . ?
C37 C39 C44 C43 174.4(9) . . . . ?
C36 C35 C45 C50 -51.5(12) . . . . ?
C34 C35 C45 C50 126.1(10) . . . . ?
C36 C35 C45 C46 128.8(9) . . . . ?
C34 C35 C45 C46 -53.6(11) . . . . ?
C50 C45 C46 C47 -0.8(12) . . . . ?
C35 C45 C46 C47 179.0(6) . . . . ?
C45 C46 C47 C48 -0.2(11) . . . . ?
C46 C47 C48 C49 0.0(12) . . . . ?
C46 C47 C48 C51 -177.2(6) . . . 6_566 ?
C47 C48 C49 C50 1.3(12) . . . . ?
C51 C48 C49 C50 178.7(6) 6_566 . . . ?
C46 C45 C50 C49 1.9(12) . . . . ?
C35 C45 C50 C49 -177.8(7) . . . . ?
C48 C49 C50 C45 -2.2(12) . . . . ?
Zn1 O7 C51 O6 9.8(12) . . . . ?
Zn1 O7 C51 C48 -168.9(5) . . . 6_565 ?
Zn3 O6 C51 O7 9.8(12) . . . . ?
Zn3 O6 C51 C48 -171.4(4) . . . 6_565 ?
Zn4 O9 C52 O8 31.1(12) . . . . ?
Zn4 O9 C52 C42 -149.5(6) . . . 3 ?
Zn3 O8 C52 O9 -15.4(11) . . . . ?
Zn3 O8 C52 C42 165.2(5) . . . 3 ?
Zn4 O10 C53 O11 17.6(11) . . . . ?
Zn4 O10 C53 C23 -161.0(4) . . . 3_455 ?
Zn1 O11 C53 O10 -21.0(11) . . . . ?
Zn1 O11 C53 C23 157.6(4) . . . 3_455 ?
Zn2 O12 C54 O13 -5.8(11) . . . . ?
Zn2 O12 C54 C17 173.0(4) . . . 6_566 ?
Zn4 O13 C54 O12 2.0(11) . . . . ?
Zn4 O13 C54 C17 -176.8(4) . . . 6_566 ?
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 -0.001 -0.006 -0.002 13521.1 363.5
