#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/55/4315549.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_4315549
loop_
_publ_author_name
'Kristina Gedrich'
'Irena Senkovska'
'Igor A. Baburin'
'Uwe Mueller'
'Oliver Trapp'
'Stefan Kaskel'
_publ_contact_author_address
;Department of Inorganic Chemistry
Dresden University of Technology 
Mommsenstr. 6
D-01069 Dresden 
Germany
;
_publ_contact_author_email       Stefan.Kaskel@chemie.tu-dresden.de
_publ_contact_author_fax         (+49)0351-46337287
_publ_contact_author_name        'Professor Stefan Kaskel   '
_publ_contact_author_phone       (+49)035146334885
_publ_section_title
;
 New Chiral and Flexible Metal-Organic Framework with a Bifunctional Spiro
 Linker and Zn4O-Nodes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4440
_journal_page_last               4446
_journal_paper_doi               10.1021/ic9022085
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C63 H56 N2 O15 Zn4'
_chemical_formula_sum            'C63 H56 N2 O15 Zn4'
_chemical_formula_weight         1342.58
_chemical_name_common            'Zn4O(spiro)-LT (DUT-7(LT))'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           179
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65 2 (0 0 1)'
_symmetry_space_group_name_H-M   'P 65 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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            12
_cell_length_a                   21.560(3)
_cell_length_b                   21.560(3)
_cell_length_c                   77.814(16)
_cell_measurement_reflns_used    3992
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.23
_cell_measurement_theta_min      1.36
_cell_volume                     31325(9)
_computing_cell_refinement       'XDS, V. DEC31, 2007'
_computing_data_collection       'marCCD 1994-2002'
_computing_data_reduction        'XDS, V. DEC31, 2007'
_computing_molecular_graphics    'Diamond 3.1'
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_source         'BESSY BL MX-14.2'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.88561
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_sigmaI/netI    0.0845
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       93
_diffrn_reflns_limit_l_min       -79
_diffrn_reflns_number            109171
_diffrn_reflns_theta_full        36.23
_diffrn_reflns_theta_max         36.23
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8256
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.080(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         23119
_refine_ls_number_restraints     496
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0551
_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)+(0.0805P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                13581
_reflns_number_total             23119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9022085_si_002.cif
_cod_data_source_block           kg486-d2-sq-end
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     'P 65 2 ( 0'
_cod_database_code               4315549
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
'y, x, -z+2/3'
'x-y, -y, -z'
'-x, -x+y, -z+1/3'
'-y, -x, -z+1/6'
'-x+y, y, -z+1/2'
'x, x-y, -z+5/6'
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 0.23016(2) 0.64154(2) 0.145530(5) 0.05635(12) Uani 1 1 d . . .
Zn2 Zn 0.32749(2) 0.65477(2) 0.114642(5) 0.05023(11) Uani 1 1 d . . .
Zn3 Zn 0.32795(3) 0.56960(3) 0.146892(6) 0.06510(14) Uani 1 1 d . . .
Zn4 Zn 0.40206(2) 0.74265(3) 0.148513(6) 0.06505(14) Uani 1 1 d D . .
O111 O 0.32169(13) 0.65075(13) 0.13924(4) 0.0643(7) Uiso 1 1 d . . .
O1 O 0.16678(13) 0.62292(14) 0.12517(3) 0.0587(6) Uani 1 1 d U . .
O2 O 0.25017(12) 0.66308(12) 0.10432(3) 0.0521(6) Uani 1 1 d U . .
O3 O 0.4073(2) 0.5896(2) 0.16157(4) 0.0996(10) Uani 1 1 d U . .
O4 O 0.47277(18) 0.7006(2) 0.15060(4) 0.0994(11) Uani 1 1 d U . .
O5 O 0.17585(15) 0.55553(18) 0.16022(3) 0.0801(9) Uani 1 1 d U . .
O6 O 0.2367(2) 0.49534(17) 0.15691(4) 0.1056(12) Uani 1 1 d U . .
O7 O 0.41473(14) 0.73026(15) 0.10470(3) 0.0648(7) Uani 1 1 d U . .
O8 O 0.44863(14) 0.80649(14) 0.12705(3) 0.0680(7) Uani 1 1 d U . .
O9 O 0.22338(18) 0.71538(19) 0.15863(4) 0.0891(10) Uani 1 1 d U . .
O10 O 0.3328(2) 0.78533(17) 0.15022(4) 0.0942(10) Uani 1 1 d U . .
O11 O 0.31823(14) 0.56578(15) 0.10575(3) 0.0627(7) Uani 1 1 d U . .
O12 O 0.34179(16) 0.51582(16) 0.12807(3) 0.0733(8) Uani 1 1 d U . .
C1 C 0.13703(18) 0.6415(2) 0.09718(4) 0.0515(9) Uani 1 1 d U . .
C2 C 0.15946(18) 0.66504(18) 0.08082(4) 0.0498(8) Uani 1 1 d U . .
H2 H 0.2062 0.6793 0.0776 0.060 Uiso 1 1 calc R . .
C3 C 0.1127(2) 0.6675(2) 0.06914(5) 0.0634(10) Uani 1 1 d U . .
C4 C 0.0413(2) 0.6430(3) 0.07321(5) 0.0772(13) Uani 1 1 d U . .
C5 C 0.0174(2) 0.6177(3) 0.08990(6) 0.0909(16) Uani 1 1 d U . .
H5 H -0.0302 0.6011 0.0928 0.109 Uiso 1 1 calc R . .
C6 C 0.0640(2) 0.6170(3) 0.10228(5) 0.0788(13) Uani 1 1 d U . .
H6 H 0.0485 0.6014 0.1134 0.095 Uiso 1 1 calc R . .
C7 C 0.6972(3) 0.5683(3) 0.21750(5) 0.0870(14) Uani 1 1 d U . .
H7A H 0.6832 0.5236 0.2116 0.104 Uiso 1 1 calc R . .
H7B H 0.7490 0.5975 0.2175 0.104 Uiso 1 1 calc R . .
C8 C 0.6616(3) 0.6092(3) 0.20908(6) 0.0855(14) Uani 1 1 d U . .
C9 C 0.6537(3) 0.6528(3) 0.22571(6) 0.1047(18) Uani 1 1 d U . .
H9A H 0.6968 0.6988 0.2274 0.126 Uiso 1 1 calc R . .
H9B H 0.6129 0.6598 0.2245 0.126 Uiso 1 1 calc R . .
C10 C 0.5913(2) 0.5643(2) 0.20131(6) 0.0783(12) Uani 1 1 d U . .
H10A H 0.5535 0.5480 0.2098 0.094 Uiso 1 1 calc R . .
H10B H 0.5888 0.5231 0.1956 0.094 Uiso 1 1 calc R . .
C11 C 0.5863(2) 0.6157(3) 0.18823(5) 0.0729(12) Uani 1 1 d U . .
C12 C 0.6503(3) 0.6698(3) 0.18481(6) 0.0978(17) Uani 1 1 d U . .
C13 C 0.7067(3) 0.6641(3) 0.19445(7) 0.1070(19) Uani 1 1 d U . .
H13A H 0.7419 0.7099 0.1992 0.128 Uiso 1 1 calc R . .
H13B H 0.7306 0.6457 0.1872 0.128 Uiso 1 1 calc R . .
C14 C 0.5230(3) 0.6054(3) 0.17999(5) 0.0840(14) Uani 1 1 d U . .
H14 H 0.4789 0.5651 0.1823 0.101 Uiso 1 1 calc R . .
C15 C 0.5285(2) 0.6558(3) 0.16878(5) 0.0881(15) Uani 1 1 d U . .
C16 C 0.5973(3) 0.7129(4) 0.16517(7) 0.117(2) Uani 1 1 d U . .
H16 H 0.6021 0.7465 0.1570 0.141 Uiso 1 1 calc R . .
C17 C 0.6592(3) 0.7217(3) 0.17339(6) 0.1013(18) Uani 1 1 d U . .
H17 H 0.7041 0.7610 0.1712 0.122 Uiso 1 1 calc R . .
C18 C 0.4648(3) 0.6475(3) 0.15949(6) 0.0836(14) Uani 1 1 d U . .
C19 C 0.18851(18) 0.64215(18) 0.11002(4) 0.0478(8) Uani 1 1 d U . .
C21 C 0.1336(3) 0.4437(2) 0.17343(5) 0.0801(14) Uani 1 1 d U . .
C22 C 0.0795(2) 0.4524(2) 0.18312(5) 0.0745(12) Uani 1 1 d U . .
H22 H 0.0785 0.4950 0.1828 0.089 Uiso 1 1 calc R . .
C23 C 0.0315(3) 0.3955(3) 0.19243(6) 0.0878(15) Uani 1 1 d U . .
C24 C 0.0276(3) 0.3297(3) 0.19153(8) 0.117(2) Uani 1 1 d U . .
C25 C 0.0769(4) 0.3198(3) 0.18263(9) 0.152(3) Uani 1 1 d U . .
H25 H 0.0761 0.2763 0.1828 0.182 Uiso 1 1 calc R . .
C26 C 0.1273(3) 0.3770(3) 0.17342(7) 0.120(2) Uani 1 1 d U . .
H26 H 0.1592 0.3703 0.1667 0.144 Uiso 1 1 calc R . .
C27 C -0.0289(3) 0.3906(2) 0.20419(6) 0.0816(13) Uani 1 1 d U . .
H27A H -0.0117 0.4324 0.2115 0.098 Uiso 1 1 calc R . .
H27B H -0.0694 0.3850 0.1975 0.098 Uiso 1 1 calc R . .
C28 C -0.0485(3) 0.3229(3) 0.21472(7) 0.0907(15) Uani 1 1 d U . .
C29 C -0.0416(3) 0.2726(3) 0.20192(8) 0.117(2) Uani 1 1 d U . .
H29A H -0.0833 0.2485 0.1946 0.140 Uiso 1 1 calc R . .
H29B H -0.0335 0.2374 0.2077 0.140 Uiso 1 1 calc R . .
C30 C -0.1272(3) 0.2895(3) 0.22104(6) 0.0847(14) Uani 1 1 d U . .
H30A H -0.1544 0.3040 0.2138 0.102 Uiso 1 1 calc R . .
H30B H -0.1509 0.2376 0.2213 0.102 Uiso 1 1 calc R . .
C31 C 0.5618(2) 0.8820(2) 0.07246(5) 0.0643(10) Uani 1 1 d U . .
C32 C 0.6024(2) 0.9513(3) 0.07797(6) 0.0821(14) Uani 1 1 d U . .
C33 C -0.0050(3) 0.3393(3) 0.23057(7) 0.1055(19) Uani 1 1 d U . .
H33A H 0.0408 0.3828 0.2291 0.127 Uiso 1 1 calc R . .
H33B H 0.0035 0.3004 0.2334 0.127 Uiso 1 1 calc R . .
C34 C 0.5115(2) 0.8308(2) 0.08354(5) 0.0595(9) Uani 1 1 d U . .
H34 H 0.4829 0.7839 0.0798 0.071 Uiso 1 1 calc R . .
C35 C 0.50377(18) 0.8495(2) 0.10029(4) 0.0523(9) Uani 1 1 d U . .
C36 C 0.5444(2) 0.9192(2) 0.10583(5) 0.0717(12) Uani 1 1 d U . .
H36 H 0.5382 0.9308 0.1170 0.086 Uiso 1 1 calc R . .
C37 C 0.5930(3) 0.9713(3) 0.09553(6) 0.0894(15) Uani 1 1 d U . .
H37 H 0.6198 1.0183 0.0994 0.107 Uiso 1 1 calc R . .
C38 C 0.45168(18) 0.7921(2) 0.11140(4) 0.0513(9) Uani 1 1 d U . .
C39 C 0.1837(3) 0.4991(3) 0.16304(6) 0.0859(15) Uani 1 1 d U . .
C41 C 0.2912(3) 0.8288(3) 0.17214(6) 0.0862(15) Uani 1 1 d U . .
C42 C 0.3577(3) 0.8818(2) 0.17619(6) 0.0858(14) Uani 1 1 d U . .
H42 H 0.3970 0.8844 0.1706 0.103 Uiso 1 1 calc R . .
C43 C 0.3685(2) 0.9319(3) 0.18839(6) 0.0900(16) Uani 1 1 d U . .
C44 C 0.3072(3) 0.9358(3) 0.19504(7) 0.114(2) Uani 1 1 d U . .
C45 C 0.2369(3) 0.8808(3) 0.19040(7) 0.115(2) Uani 1 1 d U . .
H45 H 0.1963 0.8804 0.1947 0.138 Uiso 1 1 calc R . .
C46 C 0.2315(3) 0.8289(3) 0.17944(7) 0.118(2) Uani 1 1 d U . .
H46 H 0.1860 0.7917 0.1766 0.142 Uiso 1 1 calc R . .
C47 C 0.4352(3) 0.9895(3) 0.19681(7) 0.1025(17) Uani 1 1 d U . .
H47A H 0.4671 0.9716 0.1997 0.123 Uiso 1 1 calc R . .
H47B H 0.4602 1.0302 0.1892 0.123 Uiso 1 1 calc R . .
C48 C 0.4117(3) 1.0105(3) 0.21242(7) 0.1017(18) Uani 1 1 d U . .
C49 C 0.3344(3) 0.9979(3) 0.20748(7) 0.1087(19) Uani 1 1 d U . .
H49A H 0.3037 0.9855 0.2175 0.130 Uiso 1 1 calc R . .
H49B H 0.3377 1.0399 0.2021 0.130 Uiso 1 1 calc R . .
C50 C 0.4599(3) 1.0868(2) 0.21861(6) 0.0921(16) Uani 1 1 d U . .
H50A H 0.5088 1.1044 0.2149 0.110 Uiso 1 1 calc R . .
H50B H 0.4436 1.1182 0.2141 0.110 Uiso 1 1 calc R . .
C51 C 0.3710(3) 0.4556(3) 0.07113(6) 0.0855(15) Uani 1 1 d U . .
C52 C 0.4031(4) 0.4199(3) 0.07576(7) 0.112(2) Uani 1 1 d U . .
C53 C 0.40350(18) 0.96717(16) 0.22800(4) 0.1087(19) Uani 1 1 d U . .
H53A H 0.3550 0.9271 0.2289 0.130 Uiso 1 1 calc R . .
H53B H 0.4365 0.9490 0.2277 0.130 Uiso 1 1 calc R . .
C54 C 0.34719(18) 0.48983(16) 0.08224(4) 0.0715(12) Uani 1 1 d RU . .
H54 H 0.3262 0.5156 0.0781 0.086 Uiso 1 1 calc R . .
C55 C 0.3562(2) 0.4839(2) 0.09995(5) 0.0701(11) Uani 1 1 d U . .
C56 C 0.3908(3) 0.4468(3) 0.10546(6) 0.0866(15) Uani 1 1 d U . .
H56 H 0.3980 0.4432 0.1171 0.104 Uiso 1 1 calc R . .
C57 C 0.4128(4) 0.4175(3) 0.09410(8) 0.127(2) Uani 1 1 d U . .
H57 H 0.4361 0.3937 0.0980 0.152 Uiso 1 1 calc R . .
C58 C 0.33609(19) 0.5240(2) 0.11223(5) 0.0576(9) Uani 1 1 d U . .
C59 C 0.2822(3) 0.7705(3) 0.15959(6) 0.0792(13) Uani 1 1 d U . .
O14 O 0.3565(2) 0.6965(2) 0.17411(5) 0.1164(13) Uani 1 1 d DU . .
L11 C 0.3886(6) 0.7379(6) 0.18597(11) 0.209(5) Uani 1 1 d DU . .
N1 N 0.3289(6) 0.7176(6) 0.19953(15) 0.335(5) Uani 1 1 d DU . .
L12 C 0.3383(7) 0.7663(7) 0.21541(16) 0.310(4) Uani 1 1 d DU . .
H12A H 0.2967 0.7428 0.2226 0.372 Uiso 1 1 calc R . .
H12B H 0.3442 0.8112 0.2115 0.372 Uiso 1 1 calc R . .
H12C H 0.3798 0.7747 0.2218 0.372 Uiso 1 1 calc R . .
L13 C 0.2538(6) 0.6516(7) 0.20010(16) 0.310(4) Uani 1 1 d DU . .
H131 H 0.2305 0.6518 0.2106 0.372 Uiso 1 1 calc R . .
H132 H 0.2575 0.6090 0.1996 0.372 Uiso 1 1 calc R . .
H133 H 0.2264 0.6525 0.1905 0.372 Uiso 1 1 calc R . .
O15 O 0.4818(2) 0.8345(3) 0.16224(5) 0.1368(17) Uani 1 1 d DU . .
L21 C 0.5434(6) 0.8530(8) 0.15526(18) 0.310(4) Uani 1 1 d DU . .
N2 N 0.5881(6) 0.9310(6) 0.15751(14) 0.335(5) Uani 1 1 d DU . .
L22 C 0.5701(7) 0.9826(8) 0.16661(14) 0.331(10) Uani 1 1 d DU . .
H22A H 0.6126 1.0287 0.1676 0.398 Uiso 1 1 calc R . .
H22B H 0.5516 0.9646 0.1779 0.398 Uiso 1 1 calc R . .
H22C H 0.5348 0.9872 0.1601 0.398 Uiso 1 1 calc R . .
L23 C 0.6666(6) 0.9717(8) 0.15054(16) 0.310(4) Uani 1 1 d DU . .
H23A H 0.6903 1.0203 0.1546 0.372 Uiso 1 1 calc R . .
H23B H 0.6659 0.9716 0.1382 0.372 Uiso 1 1 calc R . .
H23C H 0.6920 0.9484 0.1545 0.372 Uiso 1 1 calc R . .
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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
O111 Zn1 O9 122.21(13) . . ?
O111 Zn1 O5 109.55(13) . . ?
O9 Zn1 O5 102.16(14) . . ?
O111 Zn1 O1 112.23(11) . . ?
O9 Zn1 O1 104.77(12) . . ?
O5 Zn1 O1 104.13(11) . . ?
O111 Zn1 Zn2 36.10(8) . . ?
O9 Zn1 Zn2 130.54(11) . . ?
O5 Zn1 Zn2 125.91(10) . . ?
O1 Zn1 Zn2 76.57(7) . . ?
O111 Zn2 O7 116.91(11) . . ?
O111 Zn2 O2 112.23(10) . . ?
O7 Zn2 O2 106.05(11) . . ?
O111 Zn2 O11 109.68(11) . . ?
O7 Zn2 O11 105.32(11) . . ?
O2 Zn2 O11 105.88(10) . . ?
O111 Zn2 Zn1 36.70(7) . . ?
O7 Zn2 Zn1 135.72(8) . . ?
O2 Zn2 Zn1 75.91(7) . . ?
O11 Zn2 Zn1 116.80(8) . . ?
O111 Zn2 Zn3 35.69(7) . . ?
O7 Zn2 Zn3 122.12(8) . . ?
O2 Zn2 Zn3 130.20(7) . . ?
O11 Zn2 Zn3 74.64(8) . . ?
Zn1 Zn2 Zn3 61.550(18) . . ?
O111 Zn3 O3 116.20(14) . . ?
O111 Zn3 O6 111.54(14) . . ?
O3 Zn3 O6 111.25(16) . . ?
O111 Zn3 O12 113.88(12) . . ?
O3 Zn3 O12 101.18(14) . . ?
O6 Zn3 O12 101.42(13) . . ?
O111 Zn3 Zn2 35.72(8) . . ?
O3 Zn3 Zn2 127.80(11) . . ?
O6 Zn3 Zn2 120.10(13) . . ?
O12 Zn3 Zn2 78.18(8) . . ?
O111 Zn4 O8 104.98(11) . . ?
O111 Zn4 O10 90.19(11) . . ?
O8 Zn4 O10 88.55(13) . . ?
O111 Zn4 O4 93.20(13) . . ?
O8 Zn4 O4 97.54(12) . . ?
O10 Zn4 O4 172.02(14) . . ?
O111 Zn4 O15 171.27(14) . . ?
O8 Zn4 O15 83.68(14) . . ?
O10 Zn4 O15 88.91(17) . . ?
O4 Zn4 O15 86.65(18) . . ?
O111 Zn4 O14 84.82(14) . . ?
O8 Zn4 O14 167.50(14) . . ?
O10 Zn4 O14 83.59(15) . . ?
O4 Zn4 O14 89.51(14) . . ?
O15 Zn4 O14 86.46(16) . . ?
Zn3 O111 Zn2 108.59(13) . . ?
Zn3 O111 Zn1 111.09(13) . . ?
Zn2 O111 Zn1 107.21(12) . . ?
Zn3 O111 Zn4 111.73(13) . . ?
Zn2 O111 Zn4 108.07(12) . . ?
Zn1 O111 Zn4 109.99(12) . . ?
C19 O1 Zn1 124.9(2) . . ?
C19 O2 Zn2 128.8(2) . . ?
C18 O3 Zn3 118.3(3) . . ?
C18 O4 Zn4 128.3(3) . . ?
C39 O5 Zn1 131.7(3) . . ?
C39 O6 Zn3 131.1(4) . . ?
C38 O7 Zn2 123.7(2) . . ?
C38 O8 Zn4 132.7(3) . . ?
C59 O9 Zn1 110.9(3) . . ?
C59 O10 Zn4 131.3(3) . . ?
C58 O11 Zn2 130.4(2) . . ?
C58 O12 Zn3 126.0(2) . . ?
C2 C1 C6 120.7(3) . . ?
C2 C1 C19 119.9(3) . . ?
C6 C1 C19 119.4(3) . . ?
C1 C2 C3 119.9(3) . . ?
C2 C3 C4 121.8(4) . . ?
C2 C3 C7 127.8(4) . 6_554 ?
C4 C3 C7 110.4(4) . 6_554 ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C9 113.2(4) . 6_554 ?
C5 C4 C9 127.9(4) . 6_554 ?
C6 C5 C4 121.1(4) . . ?
C5 C6 C1 117.7(4) . . ?
C3 C7 C8 102.7(4) 5 . ?
C10 C8 C7 115.9(5) . . ?
C10 C8 C13 104.1(3) . . ?
C7 C8 C13 115.5(4) . . ?
C10 C8 C9 109.5(4) . . ?
C7 C8 C9 102.1(3) . . ?
C13 C8 C9 109.7(5) . . ?
C4 C9 C8 100.3(4) 5 . ?
C8 C10 C11 102.6(4) . . ?
C12 C11 C14 123.2(4) . . ?
C12 C11 C10 110.6(4) . . ?
C14 C11 C10 126.2(4) . . ?
C11 C12 C17 121.0(4) . . ?
C11 C12 C13 111.3(4) . . ?
C17 C12 C13 127.6(5) . . ?
C12 C13 C8 101.8(4) . . ?
C15 C14 C11 118.3(5) . . ?
C14 C15 C16 117.7(4) . . ?
C14 C15 C18 120.9(5) . . ?
C16 C15 C18 121.2(4) . . ?
C15 C16 C17 122.9(4) . . ?
C12 C17 C16 116.8(5) . . ?
O3 C18 O4 125.8(5) . . ?
O3 C18 C15 117.0(4) . . ?
O4 C18 C15 117.2(5) . . ?
O2 C19 O1 127.1(3) . . ?
O2 C19 C1 114.7(3) . . ?
O1 C19 C1 118.2(3) . . ?
C26 C21 C39 121.6(4) . . ?
C26 C21 C22 117.5(4) . . ?
C39 C21 C22 120.5(4) . . ?
C23 C22 C21 116.9(4) . . ?
C22 C23 C24 122.0(4) . . ?
C22 C23 C27 127.8(4) . . ?
C24 C23 C27 110.0(4) . . ?
C25 C24 C23 122.2(5) . . ?
C25 C24 C29 129.2(5) . . ?
C23 C24 C29 108.7(4) . . ?
C26 C25 C24 116.8(5) . . ?
C25 C26 C21 124.1(5) . . ?
C28 C27 C23 101.6(4) . . ?
C33 C28 C29 116.0(5) . . ?
C33 C28 C27 112.1(5) . . ?
C29 C28 C27 104.3(4) . . ?
C33 C28 C30 105.1(4) . . ?
C29 C28 C30 110.3(5) . . ?
C27 C28 C30 109.0(4) . . ?
C28 C29 C24 99.6(4) . . ?
C31 C30 C28 102.5(4) 5_455 . ?
C32 C31 C34 119.4(4) . . ?
C32 C31 C30 111.1(4) . 6_664 ?
C34 C31 C30 129.4(4) . 6_664 ?
C31 C32 C37 120.1(4) . . ?
C31 C32 C33 108.8(4) . 6_664 ?
C37 C32 C33 131.0(5) . 6_664 ?
C28 C33 C32 105.7(4) . 5_455 ?
C31 C34 C35 120.4(4) . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 C38 122.5(3) . . ?
C34 C35 C38 117.2(3) . . ?
C37 C36 C35 121.8(4) . . ?
C36 C37 C32 118.0(4) . . ?
O8 C38 O7 124.6(3) . . ?
O8 C38 C35 118.1(3) . . ?
O7 C38 C35 117.2(3) . . ?
O6 C39 O5 121.6(5) . . ?
O6 C39 C21 119.7(5) . . ?
O5 C39 C21 118.7(4) . . ?
C42 C41 C46 119.2(4) . . ?
C42 C41 C59 119.4(4) . . ?
C46 C41 C59 121.3(4) . . ?
C41 C42 C43 121.4(4) . . ?
C42 C43 C44 119.3(4) . . ?
C42 C43 C47 132.2(5) . . ?
C44 C43 C47 108.5(4) . . ?
C45 C44 C43 118.6(4) . . ?
C45 C44 C49 132.7(5) . . ?
C43 C44 C49 108.4(4) . . ?
C46 C45 C44 117.3(5) . . ?
C45 C46 C41 123.4(5) . . ?
C48 C47 C43 106.3(4) . . ?
C47 C48 C53 115.6(5) . . ?
C47 C48 C50 116.1(4) . . ?
C53 C48 C50 103.0(4) . . ?
C47 C48 C49 103.8(4) . . ?
C53 C48 C49 107.6(4) . . ?
C50 C48 C49 110.5(5) . . ?
C44 C49 C48 102.4(4) . . ?
C51 C50 C48 106.4(4) 5_565 . ?
C52 C51 C54 125.5(5) . . ?
C52 C51 C50 107.6(4) . 6_654 ?
C54 C51 C50 126.4(4) . 6_654 ?
C51 C52 C57 114.9(4) . . ?
C51 C52 C53 113.2(4) . 6_654 ?
C57 C52 C53 130.4(5) . 6_654 ?
C52 C53 C48 104.8(4) 5_565 . ?
C51 C54 C55 117.1(4) . . ?
C56 C55 C54 119.1(3) . . ?
C56 C55 C58 121.7(4) . . ?
C54 C55 C58 118.8(3) . . ?
C57 C56 C55 119.6(4) . . ?
C56 C57 C52 123.7(5) . . ?
O11 C58 O12 125.7(3) . . ?
O11 C58 C55 116.3(3) . . ?
O12 C58 C55 117.9(3) . . ?
O10 C59 O9 124.9(4) . . ?
O10 C59 C41 116.1(5) . . ?
O9 C59 C41 118.6(4) . . ?
L11 O14 Zn4 112.6(5) . . ?
O14 L11 N1 102.7(9) . . ?
L13 N1 L11 128.7(10) . . ?
L13 N1 L12 108.8(9) . . ?
L11 N1 L12 122.5(10) . . ?
L21 O15 Zn4 107.4(7) . . ?
O15 L21 N2 106.6(12) . . ?
L21 N2 L22 129.0(12) . . ?
L21 N2 L23 120.5(13) . . ?
L22 N2 L23 110.5(10) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 H6 121.2 . . ?
C1 C6 H6 121.2 . . ?
C3 C7 H7A 111.2 5 . ?
C8 C7 H7A 111.2 . . ?
C3 C7 H7B 111.2 5 . ?
C8 C7 H7B 111.2 . . ?
H7A C7 H7B 109.1 . . ?
C4 C9 H9A 111.7 5 . ?
C8 C9 H9A 111.7 . . ?
C4 C9 H9B 111.7 5 . ?
C8 C9 H9B 111.7 . . ?
H9A C9 H9B 109.5 . . ?
C8 C10 H10A 111.2 . . ?
C11 C10 H10A 111.2 . . ?
C8 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.2 . . ?
C12 C13 H13A 111.4 . . ?
C8 C13 H13A 111.4 . . ?
C12 C13 H13B 111.4 . . ?
C8 C13 H13B 111.4 . . ?
H13A C13 H13B 109.3 . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C12 C17 H17 121.6 . . ?
C16 C17 H17 121.6 . . ?
C23 C22 H22 121.5 . . ?
C21 C22 H22 121.5 . . ?
C26 C25 H25 121.6 . . ?
C24 C25 H25 121.6 . . ?
C25 C26 H26 117.9 . . ?
C21 C26 H26 117.9 . . ?
C28 C27 H27A 111.4 . . ?
C23 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C23 C27 H27B 111.4 . . ?
H27A C27 H27B 109.3 . . ?
C28 C29 H29A 111.9 . . ?
C24 C29 H29A 111.9 . . ?
C28 C29 H29B 111.9 . . ?
C24 C29 H29B 111.9 . . ?
H29A C29 H29B 109.6 . . ?
C31 C30 H30A 111.3 5_455 . ?
C28 C30 H30A 111.3 . . ?
C31 C30 H30B 111.3 5_455 . ?
C28 C30 H30B 111.3 . . ?
H30A C30 H30B 109.2 . . ?
C28 C33 H33A 110.6 . . ?
C32 C33 H33A 110.6 5_455 . ?
C28 C33 H33B 110.6 . . ?
C32 C33 H33B 110.6 5_455 . ?
H33A C33 H33B 108.7 . . ?
C31 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 H37 121.0 . . ?
C32 C37 H37 121.0 . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
C46 C45 H45 121.4 . . ?
C44 C45 H45 121.4 . . ?
C45 C46 H46 118.3 . . ?
C41 C46 H46 118.3 . . ?
C48 C47 H47A 110.5 . . ?
C43 C47 H47A 110.5 . . ?
C48 C47 H47B 110.5 . . ?
C43 C47 H47B 110.5 . . ?
H47A C47 H47B 108.7 . . ?
C44 C49 H49A 111.3 . . ?
C48 C49 H49A 111.3 . . ?
C44 C49 H49B 111.3 . . ?
C48 C49 H49B 111.3 . . ?
H49A C49 H49B 109.2 . . ?
C51 C50 H50A 110.4 5_565 . ?
C48 C50 H50A 110.4 . . ?
C51 C50 H50B 110.4 5_565 . ?
C48 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
C52 C53 H53A 110.8 5_565 . ?
C48 C53 H53A 110.8 . . ?
C52 C53 H53B 110.8 5_565 . ?
C48 C53 H53B 110.8 . . ?
H53A C53 H53B 108.9 . . ?
C51 C54 H54 121.4 . . ?
C55 C54 H54 121.4 . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 H57 118.2 . . ?
C52 C57 H57 118.2 . . ?
N1 L12 H12A 109.5 . . ?
N1 L12 H12B 109.5 . . ?
H12A L12 H12B 109.5 . . ?
N1 L12 H12C 109.5 . . ?
H12A L12 H12C 109.5 . . ?
H12B L12 H12C 109.5 . . ?
N1 L13 H13A 109.5 . . ?
N1 L13 H13B 109.5 . . ?
H13A L13 H13B 109.5 . . ?
N1 L13 H13C 109.5 . . ?
H13A L13 H13C 109.5 . . ?
H13B L13 H13C 109.5 . . ?
N2 L22 H22A 109.5 . . ?
N2 L22 H22B 109.5 . . ?
H22A L22 H22B 109.5 . . ?
N2 L22 H22C 109.5 . . ?
H22A L22 H22C 109.5 . . ?
H22B L22 H22C 109.5 . . ?
N2 L23 H23A 109.5 . . ?
N2 L23 H23B 109.5 . . ?
H23A L23 H23B 109.5 . . ?
N2 L23 H23C 109.5 . . ?
H23A L23 H23C 109.5 . . ?
H23B L23 H23C 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 O111 1.945(2) . ?
Zn1 O9 1.957(3) . ?
Zn1 O5 1.986(3) . ?
Zn1 O1 1.998(2) . ?
Zn1 Zn2 3.1086(7) . ?
Zn2 O111 1.917(3) . ?
Zn2 O7 1.930(3) . ?
Zn2 O2 1.938(2) . ?
Zn2 O11 1.954(3) . ?
Zn2 Zn3 3.1126(8) . ?
Zn3 O111 1.916(3) . ?
Zn3 O3 1.918(4) . ?
Zn3 O6 1.972(3) . ?
Zn3 O12 1.981(3) . ?
Zn4 O111 2.004(3) . ?
Zn4 O8 2.076(3) . ?
Zn4 O10 2.114(4) . ?
Zn4 O4 2.134(3) . ?
Zn4 O15 2.148(4) . ?
Zn4 O14 2.224(4) . ?
O1 C19 1.259(4) . ?
O2 C19 1.252(4) . ?
O3 C18 1.254(6) . ?
O4 C18 1.275(6) . ?
O5 C39 1.329(6) . ?
O6 C39 1.277(6) . ?
O7 C38 1.273(4) . ?
O8 C38 1.267(4) . ?
O9 C59 1.233(5) . ?
O10 C59 1.215(5) . ?
O11 C58 1.249(4) . ?
O12 C58 1.260(4) . ?
C1 C2 1.366(5) . ?
C1 C6 1.443(5) . ?
C1 C19 1.488(5) . ?
C2 C3 1.378(5) . ?
C3 C4 1.391(6) . ?
C3 C7 1.529(5) 6_554 ?
C4 C5 1.403(6) . ?
C4 C9 1.493(6) 6_554 ?
C5 C6 1.397(6) . ?
C7 C3 1.529(5) 5 ?
C7 C8 1.572(6) . ?
C8 C10 1.459(6) . ?
C8 C13 1.578(7) . ?
C8 C9 1.658(7) . ?
C9 C4 1.493(6) 5 ?
C10 C11 1.548(6) . ?
C11 C12 1.312(6) . ?
C11 C14 1.422(6) . ?
C12 C17 1.366(6) . ?
C12 C13 1.485(6) . ?
C14 C15 1.350(6) . ?
C15 C16 1.403(7) . ?
C15 C18 1.481(6) . ?
C16 C17 1.405(7) . ?
C21 C26 1.373(7) . ?
C21 C39 1.399(6) . ?
C21 C22 1.479(6) . ?
C22 C23 1.354(6) . ?
C23 C24 1.379(7) . ?
C23 C27 1.550(6) . ?
C24 C25 1.372(7) . ?
C24 C29 1.599(7) . ?
C25 C26 1.370(7) . ?
C27 C28 1.538(6) . ?
C28 C33 1.481(7) . ?
C28 C29 1.532(7) . ?
C28 C30 1.555(7) . ?
C30 C31 1.525(6) 5_455 ?
C31 C32 1.369(6) . ?
C31 C34 1.394(5) . ?
C31 C30 1.525(6) 6_664 ?
C32 C37 1.477(6) . ?
C32 C33 1.523(6) 6_664 ?
C33 C32 1.523(6) 5_455 ?
C34 C35 1.399(5) . ?
C35 C36 1.378(6) . ?
C35 C38 1.466(5) . ?
C36 C37 1.351(6) . ?
C41 C42 1.351(6) . ?
C41 C46 1.409(7) . ?
C41 C59 1.525(6) . ?
C42 C43 1.367(6) . ?
C43 C44 1.461(8) . ?
C43 C47 1.501(6) . ?
C44 C45 1.427(7) . ?
C44 C49 1.512(6) . ?
C45 C46 1.365(7) . ?
C47 C48 1.472(7) . ?
C48 C53 1.486(6) . ?
C48 C50 1.520(6) . ?
C48 C49 1.596(8) . ?
C50 C51 1.495(6) 5_565 ?
C51 C52 1.315(6) . ?
C51 C54 1.392(5) . ?
C51 C50 1.495(6) 6_654 ?
C52 C57 1.447(7) . ?
C52 C53 1.467(5) 6_654 ?
C53 C52 1.467(5) 5_565 ?
C54 C55 1.407(5) . ?
C55 C56 1.405(6) . ?
C55 C58 1.492(5) . ?
C56 C57 1.307(6) . ?
O14 L11 1.229(9) . ?
L11 N1 1.548(13) . ?
N1 L13 1.532(11) . ?
N1 L12 1.567(11) . ?
O15 L21 1.299(12) . ?
L21 N2 1.472(14) . ?
N2 L22 1.524(12) . ?
N2 L23 1.564(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C22 H22 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34 0.9300 . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C42 H42 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54 0.9300 . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
L12 H12A 0.9600 . ?
L12 H12B 0.9600 . ?
L12 H12C 0.9600 . ?
L13 H13A 0.9600 . ?
L13 H13B 0.9600 . ?
L13 H13C 0.9600 . ?
L22 H22A 0.9600 . ?
L22 H22B 0.9600 . ?
L22 H22C 0.9600 . ?
L23 H23A 0.9600 . ?
L23 H23B 0.9600 . ?
L23 H23C 0.9600 . ?
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 -0.005 -0.003 -0.001 16636.7 7614.5
