#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/11/4301147.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_4301147
loop_
_publ_author_name
'Zhenqiang Wang'
'Kristine K. Tanabe'
'Seth M. Cohen'
_publ_contact_author_email       scohen@ucsd.edu
_publ_contact_author_fax         '(858) 822-5598'
_publ_contact_author_name        'Seth M. Cohen'
_publ_contact_author_phone       '(858) 822-5596'
_publ_section_title
;
Accessing Postsynthetic Modification in a Series of Metal-Organic
Frameworks and the Influence of Framework Topology on Reactivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              296
_journal_page_last               306
_journal_paper_doi               10.1021/ic801837t
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C49.50 H34.30 N O13.90 Zn4'
_chemical_formula_sum            'C49.5 H34.3 N O13.9 Zn4'
_chemical_formula_weight         1126.96
_chemical_name_common            UMCM-3-AM5
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   none
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   41.2685(10)
_cell_length_b                   41.2685(10)
_cell_length_c                   17.5342(11)
_cell_measurement_reflns_used    64198
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      69.59
_cell_measurement_theta_min      2.47
_cell_volume                     25861.5(18)
_computing_cell_refinement       SAINT
_computing_data_collection       'Apex2 v.1.0-2.1 (Bruker, 2006)'
_computing_data_reduction        'sAINT v7.34A (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ωφ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2054
_diffrn_reflns_av_sigmaI/netI    0.1964
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            64158
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         69.80
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  0.8581
_exptl_absorpt_correction_T_min  0.6706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            beige
_exptl_crystal_density_diffrn    0.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3417
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.541
_refine_diff_density_min         -1.747
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.786
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         15699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0711
_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)+(0.0658P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                6752
_reflns_number_total             15699
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic801837t_si_001_1.cif
_cod_data_source_block           kkt21squeeze
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C49.50 H34.30 N O13.90 Zn4'
_cod_database_code               4301147
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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 0.400817(14) 0.029237(13) 0.33985(3) 0.04477(15) Uani 1 1 d . . .
Zn2 Zn 0.42521(2) 0.104862(19) 0.2500 0.0434(2) Uani 1 2 d S . .
Zn3 Zn 0.47758(2) 0.06960(2) 0.2500 0.0507(2) Uani 1 2 d S . .
O1 O 0.42652(9) 0.05858(9) 0.2500 0.0392(8) Uani 1 2 d S . .
O2 O 0.40369(9) 0.11001(8) 0.34304(17) 0.0650(9) Uani 1 1 d . . .
O3 O 0.38693(9) 0.05726(8) 0.40680(16) 0.0667(9) Uani 1 1 d . . .
O4 O 0.35671(8) -0.01639(8) 0.31311(17) 0.0722(10) Uani 1 1 d . . .
O5 O 0.43337(9) 0.01730(9) 0.39786(19) 0.0753(10) Uani 1 1 d . . .
O6 O 0.48812(9) 0.04798(9) 0.3374(2) 0.0764(10) Uani 1 1 d . . .
O7 O 0.51253(11) 0.12266(11) 0.2500 0.0828(15) Uani 1 2 d S . .
O8 O 0.47538(12) 0.14602(11) 0.2500 0.0947(18) Uani 1 2 d S . .
C1 C 0.34207(17) -0.03024(15) 0.2500 0.0589(18) Uani 1 2 d S . .
C2 C 0.3053(2) -0.06556(17) 0.2500 0.073(2) Uani 1 2 d S . .
C3 C 0.2898(3) -0.0834(3) 0.3157(6) 0.073(3) Uiso 0.50 1 d P . .
C4 C 0.2531(3) -0.1127(3) 0.3165(6) 0.076(3) Uiso 0.50 1 d P . .
C5 C 0.2375(2) -0.13272(18) 0.2500 0.092(3) Uani 1 2 d S . .
C6 C 0.2027(2) -0.1695(2) 0.2500 0.092(3) Uani 1 2 d S . .
C7 C 0.18564(15) -0.18603(13) 0.3208(3) 0.0883(18) Uani 1 1 d . . .
C8 C 0.39226(13) 0.09011(13) 0.4017(3) 0.0615(12) Uani 1 1 d . . .
C9 C 0.38553(16) 0.10557(15) 0.4732(3) 0.0744(16) Uani 1 1 d . . .
C10 C 0.39781(19) 0.14452(16) 0.4735(3) 0.100(2) Uani 1 1 d . . .
C11 C 0.3942(2) 0.15948(16) 0.5423(3) 0.106(2) Uani 1 1 d . . .
C12 C 0.37792(18) 0.13717(15) 0.6065(3) 0.0874(19) Uani 1 1 d . . .
C13 C 0.37463(18) 0.15320(15) 0.6802(3) 0.0879(19) Uani 1 1 d . . .
C14 C 0.3756(3) 0.1368(2) 0.7500 0.089(3) Uani 1 2 d S . .
C15 C 0.3652(2) 0.09846(16) 0.6032(3) 0.105(2) Uani 1 1 d . . .
C16 C 0.36865(19) 0.08269(15) 0.5361(3) 0.096(2) Uani 1 1 d . . .
C17 C 0.46674(16) 0.02717(13) 0.3897(3) 0.0652(14) Uani 1 1 d . . .
C18 C 0.48389(17) 0.01246(15) 0.4484(3) 0.0804(17) Uani 1 1 d . . .
C19 C 0.46057(19) -0.01077(18) 0.5072(3) 0.108(2) Uani 1 1 d . . .
C20 C 0.52158(18) 0.02320(17) 0.4382(4) 0.105(2) Uani 1 1 d . . .
C21 C 0.50594(18) 0.14883(16) 0.2500 0.0628(18) Uani 1 2 d S . .
C22 C 0.54047(17) 0.18734(18) 0.2500 0.081(2) Uani 1 2 d S . .
C23 C 0.5377(2) 0.2158(2) 0.2862(6) 0.087(5) Uani 0.50 1 d P . .
C24 C 0.5683(2) 0.2515(2) 0.2885(7) 0.101(5) Uani 0.50 1 d P . .
C25 C 0.60272(18) 0.25924(18) 0.2500 0.097(3) Uani 1 2 d S . .
C26 C 0.63651(19) 0.29823(18) 0.2500 0.098(3) Uani 1 2 d S . .
C27 C 0.6716(2) 0.3023(2) 0.2500 0.098(3) Uani 1 2 d S . .
C28 C 0.6053(2) 0.2296(2) 0.2215(7) 0.093(7) Uani 0.50 1 d P . .
C29 C 0.5738(2) 0.1930(2) 0.2189(6) 0.084(5) Uani 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
N N 0.0311 0.0180 '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
O4 Zn1 O3 108.57(14) . . ?
O4 Zn1 O5 108.58(14) . . ?
O3 Zn1 O5 106.59(14) . . ?
O4 Zn1 O1 111.64(12) . . ?
O3 Zn1 O1 110.67(13) . . ?
O5 Zn1 O1 110.62(14) . . ?
O4 Zn1 Zn1 75.80(9) . 10_556 ?
O3 Zn1 Zn1 127.57(9) . 10_556 ?
O5 Zn1 Zn1 121.72(10) . 10_556 ?
O1 Zn1 Zn1 35.97(8) . 10_556 ?
O8 Zn2 O2 104.90(12) . . ?
O8 Zn2 O2 104.90(12) . 10_556 ?
O2 Zn2 O2 116.41(19) . 10_556 ?
O8 Zn2 O1 108.92(16) . . ?
O2 Zn2 O1 110.59(10) . . ?
O2 Zn2 O1 110.59(10) 10_556 . ?
O8 Zn2 Zn3 73.88(13) . . ?
O2 Zn2 Zn3 120.88(9) . . ?
O2 Zn2 Zn3 120.88(9) 10_556 . ?
O1 Zn2 Zn3 35.05(10) . . ?
O1 Zn3 O7 112.21(16) . . ?
O1 Zn3 O6 111.39(11) . 10_556 ?
O7 Zn3 O6 108.15(12) . 10_556 ?
O1 Zn3 O6 111.39(11) . . ?
O7 Zn3 O6 108.15(12) . . ?
O6 Zn3 O6 105.2(2) 10_556 . ?
O1 Zn3 Zn2 35.40(9) . . ?
O7 Zn3 Zn2 76.81(13) . . ?
O6 Zn3 Zn2 125.34(10) 10_556 . ?
O6 Zn3 Zn2 125.35(10) . . ?
Zn3 O1 Zn2 109.55(16) . . ?
Zn3 O1 Zn1 109.83(11) . . ?
Zn2 O1 Zn1 109.77(11) . . ?
Zn3 O1 Zn1 109.83(11) . 10_556 ?
Zn2 O1 Zn1 109.77(11) . 10_556 ?
Zn1 O1 Zn1 108.07(16) . 10_556 ?
C8 O2 Zn2 132.0(3) . . ?
C8 O3 Zn1 131.1(3) . . ?
C1 O4 Zn1 132.1(3) . . ?
C17 O5 Zn1 131.1(3) . . ?
C17 O6 Zn3 130.4(3) . . ?
C21 O7 Zn3 128.7(4) . . ?
C21 O8 Zn2 134.5(4) . . ?
O4 C1 O4 124.0(5) 10_556 . ?
O4 C1 C2 118.0(3) 10_556 . ?
O4 C1 C2 118.0(3) . . ?
C3 C2 C3 117.9(10) . 10_556 ?
C3 C2 C1 120.6(5) . . ?
C3 C2 C1 120.6(5) 10_556 . ?
C2 C3 C4 120.0(9) . . ?
C3 C4 C5 119.2(9) . . ?
C4 C5 C4 114.4(9) 10_556 . ?
C4 C5 C6 122.3(5) 10_556 . ?
C4 C5 C6 122.3(5) . . ?
C7 C6 C7 121.7(6) . 10_556 ?
C7 C6 C5 119.1(3) . . ?
C7 C6 C5 119.1(3) 10_556 . ?
C13 C7 C6 118.2(4) 8_556 . ?
O2 C8 O3 124.7(4) . . ?
O2 C8 C9 119.9(4) . . ?
O3 C8 C9 115.4(4) . . ?
C16 C9 C10 122.6(4) . . ?
C16 C9 C8 120.8(5) . . ?
C10 C9 C8 116.6(5) . . ?
C11 C10 C9 116.5(5) . . ?
C12 C11 C10 121.8(5) . . ?
C11 C12 C15 119.8(4) . . ?
C11 C12 C13 121.9(5) . . ?
C15 C12 C13 118.3(5) . . ?
C7 C13 C14 120.4(4) 9_556 . ?
C7 C13 C12 118.9(4) 9_556 . ?
C14 C13 C12 120.7(4) . . ?
C13 C14 C13 120.7(6) 10_557 . ?
C16 C15 C12 120.0(5) . . ?
C15 C16 C9 119.2(5) . . ?
O5 C17 O6 126.4(4) . . ?
O5 C17 C18 116.8(5) . . ?
O6 C17 C18 116.8(5) . . ?
C20 C18 C19 125.6(5) . . ?
C20 C18 C17 116.7(6) . . ?
C19 C18 C17 117.8(5) . . ?
C18 C19 C20 115.4(6) . 7_656 ?
C18 C20 C19 119.0(6) . 7_656 ?
O8 C21 O7 126.2(6) . . ?
O8 C21 C22 119.4(6) . . ?
O7 C21 C22 114.4(6) . . ?
C29 C22 C29 46.4(9) . 10_556 ?
C29 C22 C23 99.8(6) . 10_556 ?
C29 C22 C23 122.1(7) 10_556 10_556 ?
C29 C22 C23 122.0(7) . . ?
C29 C22 C23 99.8(6) 10_556 . ?
C23 C22 C23 54.3(9) 10_556 . ?
C29 C22 C21 120.7(6) . . ?
C29 C22 C21 120.7(6) 10_556 . ?
C23 C22 C21 117.1(6) 10_556 . ?
C23 C22 C21 117.1(6) . . ?
C23 C23 C24 91.7(7) 10_556 . ?
C23 C23 C22 62.8(5) 10_556 . ?
C24 C23 C22 119.9(8) . . ?
C23 C23 C24 46.5(4) 10_556 10_556 ?
C24 C23 C24 45.2(9) . 10_556 ?
C22 C23 C24 92.1(6) . 10_556 ?
C24 C24 C23 88.3(7) 10_556 . ?
C24 C24 C25 62.4(5) 10_556 . ?
C23 C24 C25 119.4(8) . . ?
C24 C24 C23 46.5(4) 10_556 10_556 ?
C25 C24 C23 92.7(7) . 10_556 ?
C28 C25 C24 97.9(6) . 10_556 ?
C28 C25 C24 118.3(7) 10_556 10_556 ?
C28 C25 C24 118.3(7) . . ?
C28 C25 C24 97.9(6) 10_556 . ?
C24 C25 C24 55.2(10) 10_556 . ?
C28 C25 C26 120.4(6) . . ?
C28 C25 C26 120.4(6) 10_556 . ?
C24 C25 C26 120.8(6) 10_556 . ?
C24 C25 C26 120.8(6) . . ?
C27 C26 C27 122.5(8) . 3_665 ?
C27 C26 C25 119.1(6) . . ?
C27 C26 C25 118.4(7) 3_665 . ?
C26 C27 C26 117.5(8) . 2_655 ?
C28 C28 C25 68.7(5) 10_556 . ?
C28 C28 C29 91.9(7) 10_556 . ?
C25 C28 C29 121.5(8) . . ?
C28 C28 C29 53.6(5) 10_556 10_556 ?
C25 C28 C29 101.3(7) . 10_556 ?
C29 C29 C22 66.8(4) 10_556 . ?
C29 C29 C28 88.1(7) 10_556 . ?
C22 C29 C28 118.1(8) . . ?
C29 C29 C28 53.6(5) 10_556 10_556 ?
C22 C29 C28 99.0(7) . 10_556 ?
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 O4 1.911(3) . ?
Zn1 O3 1.925(3) . ?
Zn1 O5 1.935(3) . ?
Zn1 O1 1.947(2) . ?
Zn1 Zn1 3.1509(10) 10_556 ?
Zn2 O8 1.912(4) . ?
Zn2 O2 1.919(3) . ?
Zn2 O2 1.919(3) 10_556 ?
Zn2 O1 1.937(3) . ?
Zn2 Zn3 3.1517(10) . ?
Zn3 O1 1.921(3) . ?
Zn3 O7 1.928(4) . ?
Zn3 O6 1.930(3) 10_556 ?
Zn3 O6 1.930(3) . ?
O1 Zn1 1.947(2) 10_556 ?
O2 C8 1.252(5) . ?
O3 C8 1.263(5) . ?
O4 C1 1.253(4) . ?
O5 C17 1.234(6) . ?
O6 C17 1.264(6) . ?
O7 C21 1.239(7) . ?
O8 C21 1.207(7) . ?
C1 O4 1.253(4) 10_556 ?
C1 C2 1.489(8) . ?
C2 C3 1.344(10) . ?
C2 C3 1.344(10) 10_556 ?
C3 C4 1.387(12) . ?
C4 C5 1.387(10) . ?
C5 C4 1.387(10) 10_556 ?
C5 C6 1.480(8) . ?
C6 C7 1.421(5) . ?
C6 C7 1.421(5) 10_556 ?
C7 C13 1.404(6) 8_556 ?
C8 C9 1.495(6) . ?
C9 C16 1.391(7) . ?
C9 C10 1.423(6) . ?
C10 C11 1.398(6) . ?
C11 C12 1.395(7) . ?
C12 C15 1.412(7) . ?
C12 C13 1.489(6) . ?
C13 C7 1.404(6) 9_556 ?
C13 C14 1.407(5) . ?
C14 C13 1.407(5) 10_557 ?
C15 C16 1.386(6) . ?
C17 C18 1.535(6) . ?
C18 C20 1.399(7) . ?
C18 C19 1.409(8) . ?
C19 C20 1.449(7) 7_656 ?
C20 C19 1.449(7) 7_656 ?
C21 C22 1.514(8) . ?
C22 C29 1.385(10) . ?
C22 C29 1.385(10) 10_556 ?
C22 C23 1.390(9) 10_556 ?
C22 C23 1.390(9) . ?
C23 C23 1.27(2) 10_556 ?
C23 C24 1.379(10) . ?
C23 C24 1.901(13) 10_556 ?
C24 C24 1.35(2) 10_556 ?
C24 C25 1.458(11) . ?
C24 C23 1.901(13) 10_556 ?
C25 C28 1.374(10) . ?
C25 C28 1.374(10) 10_556 ?
C25 C24 1.457(11) 10_556 ?
C25 C26 1.513(8) . ?
C26 C27 1.372(8) . ?
C26 C27 1.379(8) 3_665 ?
C27 C26 1.379(8) 2_655 ?
C28 C28 1.00(3) 10_556 ?
C28 C29 1.417(11) . ?
C28 C29 1.760(13) 10_556 ?
C29 C29 1.09(2) 10_556 ?
C29 C28 1.760(13) 10_556 ?
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
O8 Zn2 Zn3 O1 180.0 . . . . ?
O2 Zn2 Zn3 O1 82.01(12) . . . . ?
O2 Zn2 Zn3 O1 -82.01(12) 10_556 . . . ?
O8 Zn2 Zn3 O7 0.0 . . . . ?
O2 Zn2 Zn3 O7 -97.99(12) . . . . ?
O2 Zn2 Zn3 O7 97.99(12) 10_556 . . . ?
O1 Zn2 Zn3 O7 180.0 . . . . ?
O8 Zn2 Zn3 O6 -103.07(13) . . . 10_556 ?
O2 Zn2 Zn3 O6 158.94(17) . . . 10_556 ?
O2 Zn2 Zn3 O6 -5.08(18) 10_556 . . 10_556 ?
O1 Zn2 Zn3 O6 76.93(13) . . . 10_556 ?
O8 Zn2 Zn3 O6 103.07(13) . . . . ?
O2 Zn2 Zn3 O6 5.08(18) . . . . ?
O2 Zn2 Zn3 O6 -158.94(17) 10_556 . . . ?
O1 Zn2 Zn3 O6 -76.93(13) . . . . ?
O7 Zn3 O1 Zn2 0.0 . . . . ?
O6 Zn3 O1 Zn2 -121.42(12) 10_556 . . . ?
O6 Zn3 O1 Zn2 121.43(12) . . . . ?
O7 Zn3 O1 Zn1 -120.64(11) . . . . ?
O6 Zn3 O1 Zn1 117.94(14) 10_556 . . . ?
O6 Zn3 O1 Zn1 0.79(19) . . . . ?
Zn2 Zn3 O1 Zn1 -120.64(11) . . . . ?
O7 Zn3 O1 Zn1 120.64(11) . . . 10_556 ?
O6 Zn3 O1 Zn1 -0.78(19) 10_556 . . 10_556 ?
O6 Zn3 O1 Zn1 -117.93(14) . . . 10_556 ?
Zn2 Zn3 O1 Zn1 120.64(11) . . . 10_556 ?
O8 Zn2 O1 Zn3 0.0 . . . . ?
O2 Zn2 O1 Zn3 -114.78(11) . . . . ?
O2 Zn2 O1 Zn3 114.78(11) 10_556 . . . ?
O8 Zn2 O1 Zn1 120.68(12) . . . . ?
O2 Zn2 O1 Zn1 5.90(19) . . . . ?
O2 Zn2 O1 Zn1 -124.54(13) 10_556 . . . ?
Zn3 Zn2 O1 Zn1 120.68(12) . . . . ?
O8 Zn2 O1 Zn1 -120.68(12) . . . 10_556 ?
O2 Zn2 O1 Zn1 124.54(13) . . . 10_556 ?
O2 Zn2 O1 Zn1 -5.90(19) 10_556 . . 10_556 ?
Zn3 Zn2 O1 Zn1 -120.68(12) . . . 10_556 ?
O4 Zn1 O1 Zn3 -124.88(15) . . . . ?
O3 Zn1 O1 Zn3 114.06(15) . . . . ?
O5 Zn1 O1 Zn3 -3.84(18) . . . . ?
Zn1 Zn1 O1 Zn3 -119.8(2) 10_556 . . . ?
O4 Zn1 O1 Zn2 114.61(15) . . . . ?
O3 Zn1 O1 Zn2 -6.44(18) . . . . ?
O5 Zn1 O1 Zn2 -124.35(15) . . . . ?
Zn1 Zn1 O1 Zn2 119.7(2) 10_556 . . . ?
O4 Zn1 O1 Zn1 -5.1(2) . . . 10_556 ?
O3 Zn1 O1 Zn1 -126.13(14) . . . 10_556 ?
O5 Zn1 O1 Zn1 115.96(15) . . . 10_556 ?
O8 Zn2 O2 C8 -114.4(4) . . . . ?
O2 Zn2 O2 C8 130.2(4) 10_556 . . . ?
O1 Zn2 O2 C8 2.9(5) . . . . ?
Zn3 Zn2 O2 C8 -34.5(5) . . . . ?
O4 Zn1 O3 C8 -124.0(4) . . . . ?
O5 Zn1 O3 C8 119.2(4) . . . . ?
O1 Zn1 O3 C8 -1.1(4) . . . . ?
Zn1 Zn1 O3 C8 -37.9(4) 10_556 . . . ?
O3 Zn1 O4 C1 122.6(5) . . . . ?
O5 Zn1 O4 C1 -121.9(5) . . . . ?
O1 Zn1 O4 C1 0.3(5) . . . . ?
Zn1 Zn1 O4 C1 -2.8(5) 10_556 . . . ?
O4 Zn1 O5 C17 128.4(4) . . . . ?
O3 Zn1 O5 C17 -114.8(4) . . . . ?
O1 Zn1 O5 C17 5.6(5) . . . . ?
Zn1 Zn1 O5 C17 43.9(5) 10_556 . . . ?
O1 Zn3 O6 C17 3.8(5) . . . . ?
O7 Zn3 O6 C17 127.6(4) . . . . ?
O6 Zn3 O6 C17 -117.0(4) 10_556 . . . ?
Zn2 Zn3 O6 C17 41.1(5) . . . . ?
O1 Zn3 O7 C21 0.0 . . . . ?
O6 Zn3 O7 C21 123.26(11) 10_556 . . . ?
O6 Zn3 O7 C21 -123.27(11) . . . . ?
Zn2 Zn3 O7 C21 0.0 . . . . ?
O2 Zn2 O8 C21 118.42(10) . . . . ?
O2 Zn2 O8 C21 -118.42(10) 10_556 . . . ?
O1 Zn2 O8 C21 0.0 . . . . ?
Zn3 Zn2 O8 C21 0.0 . . . . ?
Zn1 O4 C1 O4 5.8(10) . . . 10_556 ?
Zn1 O4 C1 C2 -175.0(4) . . . . ?
O4 C1 C2 C3 174.3(7) 10_556 . . . ?
O4 C1 C2 C3 -4.9(11) . . . . ?
O4 C1 C2 C3 4.9(11) 10_556 . . 10_556 ?
O4 C1 C2 C3 -174.3(7) . . . 10_556 ?
C3 C2 C3 C4 -20.8(17) 10_556 . . . ?
C1 C2 C3 C4 169.6(8) . . . . ?
C2 C3 C4 C5 24.8(14) . . . . ?
C3 C4 C5 C4 -27.0(16) . . . 10_556 ?
C3 C4 C5 C6 164.4(9) . . . . ?
C4 C5 C6 C7 -171.4(8) 10_556 . . . ?
C4 C5 C6 C7 -3.7(14) . . . . ?
C4 C5 C6 C7 3.7(14) 10_556 . . 10_556 ?
C4 C5 C6 C7 171.4(8) . . . 10_556 ?
C7 C6 C7 C13 6.8(13) 10_556 . . 8_556 ?
C5 C6 C7 C13 -178.2(7) . . . 8_556 ?
Zn2 O2 C8 O3 -12.5(7) . . . . ?
Zn2 O2 C8 C9 164.8(3) . . . . ?
Zn1 O3 C8 O2 11.4(7) . . . . ?
Zn1 O3 C8 C9 -166.0(3) . . . . ?
O2 C8 C9 C16 172.2(5) . . . . ?
O3 C8 C9 C16 -10.2(7) . . . . ?
O2 C8 C9 C10 -8.8(7) . . . . ?
O3 C8 C9 C10 168.7(5) . . . . ?
C16 C9 C10 C11 3.8(9) . . . . ?
C8 C9 C10 C11 -175.2(5) . . . . ?
C9 C10 C11 C12 -2.6(10) . . . . ?
C10 C11 C12 C15 1.0(10) . . . . ?
C10 C11 C12 C13 178.9(6) . . . . ?
C11 C12 C13 C7 28.7(9) . . . 9_556 ?
C15 C12 C13 C7 -153.4(6) . . . 9_556 ?
C11 C12 C13 C14 -149.5(7) . . . . ?
C15 C12 C13 C14 28.4(10) . . . . ?
C7 C13 C14 C13 -1.8(13) 9_556 . . 10_557 ?
C12 C13 C14 C13 176.3(5) . . . 10_557 ?
C11 C12 C15 C16 -0.4(10) . . . . ?
C13 C12 C15 C16 -178.4(6) . . . . ?
C12 C15 C16 C9 1.6(10) . . . . ?
C10 C9 C16 C15 -3.4(10) . . . . ?
C8 C9 C16 C15 175.5(5) . . . . ?
Zn1 O5 C17 O6 -1.6(8) . . . . ?
Zn1 O5 C17 C18 179.0(3) . . . . ?
Zn3 O6 C17 O5 -3.8(8) . . . . ?
Zn3 O6 C17 C18 175.7(3) . . . . ?
O5 C17 C18 C20 179.0(5) . . . . ?
O6 C17 C18 C20 -0.5(7) . . . . ?
O5 C17 C18 C19 -0.6(7) . . . . ?
O6 C17 C18 C19 179.9(5) . . . . ?
C20 C18 C19 C20 1.7(11) . . . 7_656 ?
C17 C18 C19 C20 -178.8(5) . . . 7_656 ?
C19 C18 C20 C19 -1.7(11) . . . 7_656 ?
C17 C18 C20 C19 178.7(5) . . . 7_656 ?
Zn2 O8 C21 O7 0.0 . . . . ?
Zn2 O8 C21 C22 180.0 . . . . ?
Zn3 O7 C21 O8 0.0 . . . . ?
Zn3 O7 C21 C22 180.0 . . . . ?
O8 C21 C22 C29 -152.7(6) . . . . ?
O7 C21 C22 C29 27.3(6) . . . . ?
O8 C21 C22 C29 152.7(6) . . . 10_556 ?
O7 C21 C22 C29 -27.3(6) . . . 10_556 ?
O8 C21 C22 C23 -30.9(6) . . . 10_556 ?
O7 C21 C22 C23 149.1(6) . . . 10_556 ?
O8 C21 C22 C23 30.9(6) . . . . ?
O7 C21 C22 C23 -149.1(6) . . . . ?
C29 C22 C23 C23 78.4(6) . . . 10_556 ?
C29 C22 C23 C23 122.6(6) 10_556 . . 10_556 ?
C21 C22 C23 C23 -105.2(5) . . . 10_556 ?
C29 C22 C23 C24 3.3(14) . . . . ?
C29 C22 C23 C24 47.5(11) 10_556 . . . ?
C23 C22 C23 C24 -75.1(10) 10_556 . . . ?
C21 C22 C23 C24 179.7(8) . . . . ?
C29 C22 C23 C24 41.0(8) . . . 10_556 ?
C29 C22 C23 C24 85.1(6) 10_556 . . 10_556 ?
C23 C22 C23 C24 -37.4(5) 10_556 . . 10_556 ?
C21 C22 C23 C24 -142.7(4) . . . 10_556 ?
C23 C23 C24 C24 -0.009(3) 10_556 . . 10_556 ?
C22 C23 C24 C24 59.3(8) . . . 10_556 ?
C23 C23 C24 C25 -56.7(9) 10_556 . . . ?
C22 C23 C24 C25 2.6(15) . . . . ?
C24 C23 C24 C25 -56.7(9) 10_556 . . . ?
C22 C23 C24 C23 59.3(8) . . . 10_556 ?
C24 C23 C24 C23 0.009(3) 10_556 . . 10_556 ?
C24 C24 C25 C28 -79.4(7) 10_556 . . . ?
C23 C24 C25 C28 -8.8(14) . . . . ?
C23 C24 C25 C28 -42.7(9) 10_556 . . . ?
C24 C24 C25 C28 -119.1(6) 10_556 . . 10_556 ?
C23 C24 C25 C28 -48.5(12) . . . 10_556 ?
C23 C24 C25 C28 -82.5(7) 10_556 . . 10_556 ?
C23 C24 C25 C24 70.6(11) . . . 10_556 ?
C23 C24 C25 C24 36.6(5) 10_556 . . 10_556 ?
C24 C24 C25 C26 108.2(5) 10_556 . . . ?
C23 C24 C25 C26 178.8(8) . . . . ?
C23 C24 C25 C26 144.8(4) 10_556 . . . ?
C28 C25 C26 C27 -24.9(6) . . . . ?
C28 C25 C26 C27 24.9(6) 10_556 . . . ?
C24 C25 C26 C27 -147.4(6) 10_556 . . . ?
C24 C25 C26 C27 147.4(6) . . . . ?
C28 C25 C26 C27 155.1(6) . . . 3_665 ?
C28 C25 C26 C27 -155.1(6) 10_556 . . 3_665 ?
C24 C25 C26 C27 32.6(6) 10_556 . . 3_665 ?
C24 C25 C26 C27 -32.6(6) . . . 3_665 ?
C27 C26 C27 C26 0.0 3_665 . . 2_655 ?
C25 C26 C27 C26 180.0 . . . 2_655 ?
C24 C25 C28 C28 -123.8(6) 10_556 . . 10_556 ?
C24 C25 C28 C28 -69.2(6) . . . 10_556 ?
C26 C25 C28 C28 103.2(5) . . . 10_556 ?
C28 C25 C28 C29 78.6(11) 10_556 . . . ?
C24 C25 C28 C29 -45.2(12) 10_556 . . . ?
C24 C25 C28 C29 9.3(14) . . . . ?
C26 C25 C28 C29 -178.2(8) . . . . ?
C28 C25 C28 C29 43.3(6) 10_556 . . 10_556 ?
C24 C25 C28 C29 -80.4(7) 10_556 . . 10_556 ?
C24 C25 C28 C29 -25.9(10) . . . 10_556 ?
C26 C25 C28 C29 146.6(4) . . . 10_556 ?
C23 C22 C29 C29 125.4(6) 10_556 . . 10_556 ?
C23 C22 C29 C29 71.5(6) . . . 10_556 ?
C21 C22 C29 C29 -104.8(5) . . . 10_556 ?
C29 C22 C29 C28 -74.4(9) 10_556 . . . ?
C23 C22 C29 C28 51.0(11) 10_556 . . . ?
C23 C22 C29 C28 -2.9(13) . . . . ?
C21 C22 C29 C28 -179.1(7) . . . . ?
C29 C22 C29 C28 -43.8(6) 10_556 . . 10_556 ?
C23 C22 C29 C28 81.5(7) 10_556 . . 10_556 ?
C23 C22 C29 C28 27.6(9) . . . 10_556 ?
C21 C22 C29 C28 -148.6(4) . . . 10_556 ?
C28 C28 C29 C29 0.007(3) 10_556 . . 10_556 ?
C25 C28 C29 C29 -66.0(9) . . . 10_556 ?
C28 C28 C29 C22 62.3(8) 10_556 . . . ?
C25 C28 C29 C22 -3.7(15) . . . . ?
C29 C28 C29 C22 62.3(8) 10_556 . . . ?
C25 C28 C29 C28 -66.0(9) . . . 10_556 ?
C29 C28 C29 C28 -0.007(5) 10_556 . . 10_556 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.005 -0.007 21447 4963 ' '
