#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:24:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210287.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_7210287
loop_
_publ_author_name
'Zhou, Lian'
'Xue, Yun-Shan'
'Zhang, Jun'
'Du, Hong-Bin'
'You, Xiao-Zeng'
_publ_section_title
;
 Construction of three-dimensional metal--organic frameworks in the
 presence of a tetrahedral ligand and a secondary bidentate linker
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              6199
_journal_paper_doi               10.1039/c3ce40621k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C45 H34 N2 O12 Zn2'
_chemical_formula_weight         925.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 97.687(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.763(3)
_cell_length_b                   21.535(2)
_cell_length_c                   26.471(3)
_cell_measurement_reflns_used    3347
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      2.43
_cell_volume                     13424(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32063
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.8759
_exptl_absorpt_correction_T_min  0.8635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         11614
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1332
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0982P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2146
_reflns_number_gt                5294
_reflns_number_total             11614
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40621k.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        13424(2)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7210287
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
C1 C 0.3727(3) 0.1769(3) 0.4225(3) 0.0655(18) Uani 1 1 d .
C2 C 0.3327(3) 0.1364(3) 0.3894(2) 0.0618(16) Uani 1 1 d .
C3 C 0.3476(3) 0.0758(3) 0.3802(3) 0.081(2) Uani 1 1 d .
H3 H 0.3832 0.0609 0.3938 0.097 Uiso 1 1 calc R
C4 C 0.3103(3) 0.0379(3) 0.3513(3) 0.090(2) Uani 1 1 d .
H4 H 0.3209 -0.0025 0.3445 0.108 Uiso 1 1 calc R
C5 C 0.2567(3) 0.0591(3) 0.3321(3) 0.0758(19) Uani 1 1 d .
C6 C 0.2419(3) 0.1176(3) 0.3428(3) 0.089(2) Uani 1 1 d .
H6 H 0.2059 0.1321 0.3302 0.107 Uiso 1 1 calc R
C7 C 0.2793(3) 0.1561(3) 0.3718(3) 0.081(2) Uani 1 1 d .
H7 H 0.2680 0.1959 0.3796 0.098 Uiso 1 1 calc R
C8 C 0.2346(3) -0.0248(3) 0.2765(3) 0.082 Uani 1 1 d .
H8A H 0.2425 -0.0600 0.2992 0.099 Uiso 1 1 calc R
H8B H 0.2692 -0.0139 0.2628 0.099 Uiso 1 1 calc R
C9 C 0.1872(3) -0.0413(3) 0.2328(3) 0.0697(18) Uani 1 1 d .
C10 C 0.2101(3) -0.0958(3) 0.2015(3) 0.080(2) Uani 1 1 d .
H10A H 0.2180 -0.1322 0.2227 0.096 Uiso 1 1 calc R
H10B H 0.1823 -0.1067 0.1725 0.096 Uiso 1 1 calc R
C11 C 0.2875(3) -0.1103(3) 0.1550(3) 0.076(2) Uani 1 1 d .
C12 C 0.3393(3) -0.0856(3) 0.1462(3) 0.090(2) Uani 1 1 d .
H12 H 0.3516 -0.0480 0.1611 0.108 Uiso 1 1 calc R
C13 C 0.3727(3) -0.1166(3) 0.1153(3) 0.079(2) Uani 1 1 d .
H13 H 0.4074 -0.0999 0.1098 0.095 Uiso 1 1 calc R
C14 C 0.3553(2) -0.1706(2) 0.0933(3) 0.0627(17) Uani 1 1 d .
C15 C 0.3055(3) -0.1965(3) 0.1046(3) 0.076(2) Uani 1 1 d .
H15 H 0.2945 -0.2352 0.0911 0.091 Uiso 1 1 calc R
C16 C 0.2711(3) -0.1666(3) 0.1355(3) 0.078(2) Uani 1 1 d .
H16 H 0.2376 -0.1849 0.1427 0.094 Uiso 1 1 calc R
C17 C 0.3902(2) -0.2010(3) 0.0562(2) 0.0561(15) Uani 1 1 d .
C18 C 0.1306(3) -0.0608(3) 0.2568(3) 0.085(2) Uani 1 1 d .
H18A H 0.1186 -0.0272 0.2773 0.102 Uiso 1 1 calc R
H18B H 0.1000 -0.0703 0.2299 0.102 Uiso 1 1 calc R
C19 C 0.1008(3) -0.1322(4) 0.3142(3) 0.082(2) Uani 1 1 d .
C20 C 0.1136(3) -0.1814(4) 0.3426(3) 0.105(3) Uani 1 1 d .
H20 H 0.1485 -0.2007 0.3420 0.126 Uiso 1 1 calc R
C21 C 0.0765(3) -0.2048(3) 0.3730(3) 0.091(2) Uani 1 1 d .
H21 H 0.0871 -0.2387 0.3939 0.109 Uiso 1 1 calc R
C22 C 0.0231(3) -0.1785(3) 0.3730(2) 0.0649(17) Uani 1 1 d .
C23 C 0.0102(3) -0.1284(3) 0.3440(2) 0.0730(19) Uani 1 1 d .
H23 H -0.0251 -0.1096 0.3440 0.088 Uiso 1 1 calc R
C24 C 0.0490(3) -0.1031(3) 0.3130(2) 0.080(2) Uani 1 1 d .
H24 H 0.0397 -0.0683 0.2927 0.097 Uiso 1 1 calc R
C25 C -0.0151(3) -0.2029(3) 0.4079(3) 0.0687(18) Uani 1 1 d .
C26 C 0.1722(3) 0.0151(3) 0.1974(3) 0.079 Uani 1 1 d .
H26A H 0.1594 0.0493 0.2169 0.095 Uiso 1 1 calc R
H26B H 0.2057 0.0286 0.1831 0.095 Uiso 1 1 calc R
C27 C 0.1038(3) 0.0464(3) 0.1306(3) 0.078(2) Uani 1 1 d .
C28 C 0.1230(3) 0.1055(3) 0.1313(3) 0.088(2) Uani 1 1 d .
H28 H 0.1570 0.1167 0.1508 0.105 Uiso 1 1 calc R
C29 C 0.0904(3) 0.1491(3) 0.1018(3) 0.090(2) Uani 1 1 d .
H29 H 0.1030 0.1900 0.1019 0.109 Uiso 1 1 calc R
C30 C 0.0403(3) 0.1339(3) 0.0725(2) 0.0666(17) Uani 1 1 d .
C31 C 0.0240(3) 0.0740(3) 0.0720(3) 0.085(2) Uani 1 1 d .
H31 H -0.0097 0.0627 0.0520 0.102 Uiso 1 1 calc R
C32 C 0.0553(3) 0.0288(3) 0.0999(3) 0.096(2) Uani 1 1 d .
H32 H 0.0438 -0.0125 0.0981 0.115 Uiso 1 1 calc R
C33 C 0.0040(3) 0.1808(3) 0.0425(3) 0.0646(17) Uani 1 1 d .
C34 C 0.2918(2) 0.3546(3) 0.4982(3) 0.086(2) Uani 1 1 d .
H34 H 0.2895 0.3178 0.5162 0.103 Uiso 1 1 calc R
C35 C 0.2501(3) 0.3977(3) 0.4992(3) 0.085(2) Uani 1 1 d .
H35 H 0.2203 0.3903 0.5179 0.103 Uiso 1 1 calc R
C36 C 0.2522(2) 0.4519(3) 0.4728(2) 0.0667(18) Uani 1 1 d .
C37 C 0.2979(3) 0.4603(3) 0.4451(3) 0.0730(19) Uani 1 1 d .
H37 H 0.3004 0.4962 0.4260 0.088 Uiso 1 1 calc R
C38 C 0.3396(3) 0.4147(3) 0.4464(2) 0.0694(19) Uani 1 1 d .
H38 H 0.3703 0.4209 0.4287 0.083 Uiso 1 1 calc R
C39 C 0.2102(3) 0.5002(3) 0.4731(3) 0.083(2) Uani 1 1 d .
H39 H 0.2157 0.5367 0.4557 0.099 Uiso 1 1 calc R
C40 C 0.1657(3) 0.4966(3) 0.4956(3) 0.087(2) Uani 1 1 d .
H40 H 0.1614 0.4604 0.5139 0.105 Uiso 1 1 calc R
C41 C 0.1204(4) 0.5438(4) 0.4954(4) 0.131(4) Uani 1 1 d .
C42 C 0.1314(4) 0.6034(4) 0.4791(4) 0.131(4) Uani 1 1 d .
H42 H 0.1659 0.6122 0.4677 0.158 Uiso 1 1 calc R
C43 C 0.0909(3) 0.6498(4) 0.4799(3) 0.121(3) Uani 1 1 d .
H43 H 0.0982 0.6897 0.4690 0.145 Uiso 1 1 calc R
C44 C 0.0283(3) 0.5771(4) 0.5132(3) 0.121(3) Uani 1 1 d .
H44 H -0.0062 0.5682 0.5246 0.145 Uiso 1 1 calc R
C45 C 0.06884(17) 0.5306(2) 0.51246(19) 0.121(3) Uani 1 1 d .
H45 H 0.0615 0.4908 0.5233 0.145 Uiso 1 1 calc R
N1 N 0.03932(17) 0.6366(2) 0.49691(19) 0.0786(17) Uani 1 1 d .
N2 N 0.33611(18) 0.36294(19) 0.47222(17) 0.0516(12) Uani 1 1 d .
O1 O 0.41876(18) 0.1554(2) 0.44312(18) 0.0825(14) Uani 1 1 d .
O2 O 0.35691(17) 0.2318(2) 0.42819(17) 0.0762(13) Uani 1 1 d .
O3 O 0.2158(2) 0.0252(2) 0.3028(2) 0.1014(16) Uani 1 1 d .
O4 O 0.2590(2) -0.0738(2) 0.1853(2) 0.1055(17) Uani 1 1 d .
O5 O 0.43562(16) -0.17552(19) 0.04981(17) 0.0772(13) Uani 1 1 d .
O6 O 0.37150(17) -0.24906(19) 0.03463(16) 0.0743(13) Uani 1 1 d .
O7 O 0.1441(2) -0.1114(2) 0.2860(2) 0.1002(16) Uani 1 1 d .
O8 O -0.06110(17) -0.1749(2) 0.41273(17) 0.0781(13) Uani 1 1 d .
O9 O 0.00021(18) -0.2516(2) 0.43197(18) 0.0857(14) Uani 1 1 d .
O10 O 0.1304(2) -0.0008(2) 0.15902(19) 0.0889(14) Uani 1 1 d .
O11 O 0.02256(18) 0.2348(2) 0.03913(17) 0.0820(13) Uani 1 1 d .
O12 O -0.04245(18) 0.16207(19) 0.01956(18) 0.0787(13) Uani 1 1 d .
Zn1 Zn 0.47908(2) 0.20098(3) 0.49331(3) 0.0573(2) Uani 1 1 d .
Zn2 Zn 0.39624(2) 0.29741(3) 0.47211(3) 0.0535(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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 O2 123.9(7) . .
O1 C1 C2 119.6(6) . .
O2 C1 C2 116.4(6) . .
C7 C2 C3 118.9(6) . .
C7 C2 C1 120.8(6) . .
C3 C2 C1 120.0(6) . .
C4 C3 C2 120.1(6) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 120.5(6) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 O3 115.6(7) . .
C6 C5 C4 118.9(7) . .
O3 C5 C4 125.4(6) . .
C5 C6 C7 121.0(7) . .
C5 C6 H6 119.5 . .
C7 C6 H6 119.5 . .
C2 C7 C6 120.5(6) . .
C2 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
O3 C8 C9 107.6(6) . .
O3 C8 H8A 110.2 . .
C9 C8 H8A 110.2 . .
O3 C8 H8B 110.2 . .
C9 C8 H8B 110.2 . .
H8A C8 H8B 108.5 . .
C8 C9 C26 111.0(5) . .
C8 C9 C10 107.4(5) . .
C26 C9 C10 109.5(5) . .
C8 C9 C18 109.1(6) . .
C26 C9 C18 107.8(5) . .
C10 C9 C18 112.1(5) . .
O4 C10 C9 105.9(5) . .
O4 C10 H10A 110.6 . .
C9 C10 H10A 110.6 . .
O4 C10 H10B 110.6 . .
C9 C10 H10B 110.6 . .
H10A C10 H10B 108.7 . .
C16 C11 O4 126.8(6) . .
C16 C11 C12 119.8(6) . .
O4 C11 C12 113.4(6) . .
C13 C12 C11 120.2(6) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C14 C13 C12 120.6(6) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C13 C14 C15 118.7(6) . .
C13 C14 C17 119.5(5) . .
C15 C14 C17 121.7(5) . .
C14 C15 C16 122.1(6) . .
C14 C15 H15 119.0 . .
C16 C15 H15 119.0 . .
C11 C16 C15 118.5(6) . .
C11 C16 H16 120.8 . .
C15 C16 H16 120.8 . .
O6 C17 O5 124.9(6) . .
O6 C17 C14 117.8(5) . .
O5 C17 C14 117.2(5) . .
O7 C18 C9 106.8(5) . .
O7 C18 H18A 110.4 . .
C9 C18 H18A 110.4 . .
O7 C18 H18B 110.4 . .
C9 C18 H18B 110.4 . .
H18A C18 H18B 108.6 . .
C20 C19 C24 121.2(7) . .
C20 C19 O7 115.3(7) . .
C24 C19 O7 123.5(8) . .
C19 C20 C21 121.1(7) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C20 C21 C22 120.7(7) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C23 C22 C21 118.0(6) . .
C23 C22 C25 122.3(6) . .
C21 C22 C25 119.5(6) . .
C22 C23 C24 121.6(6) . .
C22 C23 H23 119.2 . .
C24 C23 H23 119.2 . .
C19 C24 C23 117.4(6) . .
C19 C24 H24 121.3 . .
C23 C24 H24 121.3 . .
O9 C25 O8 122.8(6) . .
O9 C25 C22 117.0(5) . .
O8 C25 C22 120.2(6) . .
O10 C26 C9 109.8(6) . .
O10 C26 H26A 109.7 . .
C9 C26 H26A 109.7 . .
O10 C26 H26B 109.7 . .
C9 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C28 C27 O10 124.2(8) . .
C28 C27 C32 121.6(7) . .
O10 C27 C32 114.2(7) . .
C27 C28 C29 117.8(7) . .
C27 C28 H28 121.1 . .
C29 C28 H28 121.1 . .
C30 C29 C28 122.3(7) . .
C30 C29 H29 118.9 . .
C28 C29 H29 118.9 . .
C31 C30 C29 117.5(7) . .
C31 C30 C33 120.0(6) . .
C29 C30 C33 122.5(6) . .
C30 C31 C32 122.5(7) . .
C30 C31 H31 118.8 . .
C32 C31 H31 118.8 . .
C27 C32 C31 118.3(7) . .
C27 C32 H32 120.9 . .
C31 C32 H32 120.9 . .
O11 C33 O12 124.1(6) . .
O11 C33 C30 119.1(6) . .
O12 C33 C30 116.7(6) . .
N2 C34 C35 122.7(6) . .
N2 C34 H34 118.6 . .
C35 C34 H34 118.6 . .
C34 C35 C36 119.9(6) . .
C34 C35 H35 120.1 . .
C36 C35 H35 120.1 . .
C35 C36 C37 117.5(5) . .
C35 C36 C39 122.8(6) . .
C37 C36 C39 119.7(6) . .
C38 C37 C36 119.7(5) . .
C38 C37 H37 120.2 . .
C36 C37 H37 120.2 . .
N2 C38 C37 121.1(6) . .
N2 C38 H38 119.4 . .
C37 C38 H38 119.4 . .
C40 C39 C36 125.0(7) . .
C40 C39 H39 117.5 . .
C36 C39 H39 117.5 . .
C39 C40 C41 126.9(7) . .
C39 C40 H40 116.5 . .
C41 C40 H40 116.5 . .
C45 C41 C42 120.0(6) . .
C45 C41 C40 122.0(7) . .
C42 C41 C40 117.9(7) . .
C43 C42 C41 120.0(8) . .
C43 C42 H42 120.0 . .
C41 C42 H42 120.0 . .
N1 C43 C42 120.0(7) . .
N1 C43 H43 120.0 . .
C42 C43 H43 120.0 . .
C45 C44 N1 120.0(6) . .
C45 C44 H44 120.0 . .
N1 C44 H44 120.0 . .
C44 C45 C41 120.0(5) . .
C44 C45 H45 120.0 . .
C41 C45 H45 120.0 . .
C43 N1 C44 120.0(5) . .
C43 N1 Zn1 120.2(4) . 3_455
C44 N1 Zn1 119.7(4) . 3_455
C38 N2 C34 119.1(5) . .
C38 N2 Zn2 120.1(4) . .
C34 N2 Zn2 120.9(4) . .
C1 O1 Zn1 126.7(4) . .
C1 O2 Zn2 128.0(5) . .
C5 O3 C8 116.5(5) . .
C11 O4 C10 119.4(6) . .
C17 O5 Zn1 121.6(4) . 6
C17 O6 Zn2 131.0(4) . 6
C18 O7 C19 115.0(6) . .
C25 O8 Zn2 117.1(4) . 3_445
C25 O9 Zn1 137.5(4) . 3_445
C26 O10 C27 117.3(6) . .
C33 O11 Zn1 121.3(4) . 8_455
C33 O12 Zn2 133.4(4) . 8_455
N1 Zn1 O5 102.33(18) 3_545 6_556
N1 Zn1 O11 98.07(19) 3_545 8_556
O5 Zn1 O11 90.71(19) 6_556 8_556
N1 Zn1 O9 97.76(19) 3_545 3
O5 Zn1 O9 159.79(16) 6_556 3
O11 Zn1 O9 88.56(19) 8_556 3
N1 Zn1 O1 97.66(18) 3_545 .
O5 Zn1 O1 88.14(19) 6_556 .
O11 Zn1 O1 164.10(18) 8_556 .
O9 Zn1 O1 87.09(19) 3 .
N1 Zn1 Zn2 170.91(15) 3_545 .
O5 Zn1 Zn2 86.29(11) 6_556 .
O11 Zn1 Zn2 84.54(13) 8_556 .
O9 Zn1 Zn2 73.54(12) 3 .
O1 Zn1 Zn2 79.56(12) . .
O2 Zn2 O12 158.31(18) . 8_556
O2 Zn2 N2 102.81(18) . .
O12 Zn2 N2 98.73(18) 8_556 .
O2 Zn2 O8 90.01(18) . 3
O12 Zn2 O8 87.79(18) 8_556 3
N2 Zn2 O8 102.69(17) . 3
O2 Zn2 O6 87.10(18) . 6_556
O12 Zn2 O6 88.77(18) 8_556 6_556
N2 Zn2 O6 94.18(17) . 6_556
O8 Zn2 O6 163.11(16) 3 6_556
O2 Zn2 Zn1 81.73(12) . .
O12 Zn2 Zn1 76.63(12) 8_556 .
N2 Zn2 Zn1 168.34(14) . .
O8 Zn2 Zn1 87.93(11) 3 .
O6 Zn2 Zn1 75.18(11) 6_556 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.244(7) .
C1 O2 1.255(7) .
C1 C2 1.487(8) .
C2 C7 1.361(8) .
C2 C3 1.381(8) .
C3 C4 1.363(8) .
C3 H3 0.9300 .
C4 C5 1.384(8) .
C4 H4 0.9300 .
C5 C6 1.346(9) .
C5 O3 1.371(7) .
C6 C7 1.373(8) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.386(7) .
C8 C9 1.544(8) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C26 1.547(8) .
C9 C10 1.575(9) .
C9 C18 1.617(8) .
C10 O4 1.377(7) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C16 1.354(8) .
C11 O4 1.365(7) .
C11 C12 1.389(8) .
C12 C13 1.385(8) .
C12 H12 0.9300 .
C13 C14 1.340(7) .
C13 H13 0.9300 .
C14 C15 1.377(7) .
C14 C17 1.517(8) .
C15 C16 1.389(8) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 O6 1.236(6) .
C17 O5 1.242(6) .
C18 O7 1.348(7) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.311(9) .
C19 C24 1.379(9) .
C19 O7 1.421(7) .
C20 C21 1.369(9) .
C20 H20 0.9300 .
C21 C22 1.390(8) .
C21 H21 0.9300 .
C22 C23 1.337(8) .
C22 C25 1.477(8) .
C23 C24 1.421(8) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O9 1.255(7) .
C25 O8 1.269(6) .
C26 O10 1.367(7) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C28 1.353(9) .
C27 O10 1.369(7) .
C27 C32 1.371(9) .
C28 C29 1.388(9) .
C28 H28 0.9300 .
C29 C30 1.373(8) .
C29 H29 0.9300 .
C30 C31 1.345(8) .
C30 C33 1.486(8) .
C31 C32 1.379(9) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O11 1.252(7) .
C33 O12 1.254(7) .
C34 N2 1.345(7) .
C34 C35 1.359(7) .
C34 H34 0.9300 .
C35 C36 1.365(8) .
C35 H35 0.9300 .
C36 C37 1.401(8) .
C36 C39 1.442(7) .
C37 C38 1.391(7) .
C37 H37 0.9300 .
C38 N2 1.316(7) .
C38 H38 0.9300 .
C39 C40 1.283(9) .
C39 H39 0.9300 .
C40 C41 1.481(8) .
C40 H40 0.9300 .
C41 C45 1.390(9) .
C41 C42 1.390(10) .
C42 C43 1.390(9) .
C42 H42 0.9300 .
C43 N1 1.390(8) .
C43 H43 0.9300 .
C44 C45 1.390(7) .
C44 N1 1.390(8) .
C44 H44 0.9300 .
C45 H45 0.9300 .
N1 Zn1 1.985(4) 3_455
N2 Zn2 2.008(4) .
O1 Zn1 2.067(4) .
O2 Zn2 1.982(4) .
O5 Zn1 2.004(4) 6
O6 Zn2 2.104(4) 6
O8 Zn2 2.069(4) 3_445
O9 Zn1 2.037(5) 3_445
O11 Zn1 2.028(4) 8_455
O12 Zn2 1.993(4) 8_455
Zn1 N1 1.985(4) 3_545
Zn1 O5 2.004(4) 6_556
Zn1 O11 2.028(4) 8_556
Zn1 O9 2.037(5) 3
Zn1 Zn2 2.8648(8) .
Zn2 O12 1.993(4) 8_556
Zn2 O8 2.069(4) 3
Zn2 O6 2.104(4) 6_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_4
O1 C1 C2 C7 171.4(6) . .
O2 C1 C2 C7 -8.0(9) . .
O1 C1 C2 C3 -2.2(9) . .
O2 C1 C2 C3 178.4(6) . .
C7 C2 C3 C4 4.0(11) . .
C1 C2 C3 C4 177.7(6) . .
C2 C3 C4 C5 -1.7(12) . .
C3 C4 C5 C6 -0.6(12) . .
C3 C4 C5 O3 -179.9(7) . .
O3 C5 C6 C7 180.0(6) . .
C4 C5 C6 C7 0.5(12) . .
C3 C2 C7 C6 -4.0(11) . .
C1 C2 C7 C6 -177.7(6) . .
C5 C6 C7 C2 1.8(12) . .
O3 C8 C9 C26 57.5(7) . .
O3 C8 C9 C10 177.1(5) . .
O3 C8 C9 C18 -61.1(7) . .
C8 C9 C10 O4 -57.7(7) . .
C26 C9 C10 O4 62.9(7) . .
C18 C9 C10 O4 -177.5(5) . .
C16 C11 C12 C13 3.5(12) . .
O4 C11 C12 C13 -178.7(7) . .
C11 C12 C13 C14 0.5(12) . .
C12 C13 C14 C15 -4.2(11) . .
C12 C13 C14 C17 175.0(6) . .
C13 C14 C15 C16 4.0(11) . .
C17 C14 C15 C16 -175.1(6) . .
O4 C11 C16 C15 178.9(7) . .
C12 C11 C16 C15 -3.7(11) . .
C14 C15 C16 C11 -0.1(11) . .
C13 C14 C17 O6 -176.4(6) . .
C15 C14 C17 O6 2.7(9) . .
C13 C14 C17 O5 3.5(9) . .
C15 C14 C17 O5 -177.4(6) . .
C8 C9 C18 O7 -61.6(7) . .
C26 C9 C18 O7 177.8(5) . .
C10 C9 C18 O7 57.2(7) . .
C24 C19 C20 C21 -1.6(13) . .
O7 C19 C20 C21 177.6(7) . .
C19 C20 C21 C22 2.8(13) . .
C20 C21 C22 C23 -2.6(11) . .
C20 C21 C22 C25 -177.2(7) . .
C21 C22 C23 C24 1.4(10) . .
C25 C22 C23 C24 175.9(6) . .
C20 C19 C24 C23 0.4(11) . .
O7 C19 C24 C23 -178.8(6) . .
C22 C23 C24 C19 -0.3(10) . .
C23 C22 C25 O9 177.3(6) . .
C21 C22 C25 O9 -8.2(10) . .
C23 C22 C25 O8 -2.7(10) . .
C21 C22 C25 O8 171.7(7) . .
C8 C9 C26 O10 179.7(5) . .
C10 C9 C26 O10 61.4(7) . .
C18 C9 C26 O10 -60.8(7) . .
O10 C27 C28 C29 -177.7(6) . .
C32 C27 C28 C29 3.3(11) . .
C27 C28 C29 C30 -0.2(11) . .
C28 C29 C30 C31 -1.9(11) . .
C28 C29 C30 C33 177.5(6) . .
C29 C30 C31 C32 0.8(11) . .
C33 C30 C31 C32 -178.5(7) . .
C28 C27 C32 C31 -4.3(11) . .
O10 C27 C32 C31 176.6(6) . .
C30 C31 C32 C27 2.2(12) . .
C31 C30 C33 O11 -172.6(6) . .
C29 C30 C33 O11 8.1(10) . .
C31 C30 C33 O12 3.4(9) . .
C29 C30 C33 O12 -175.9(6) . .
N2 C34 C35 C36 0.5(12) . .
C34 C35 C36 C37 0.4(11) . .
C34 C35 C36 C39 -178.6(7) . .
C35 C36 C37 C38 -1.5(10) . .
C39 C36 C37 C38 177.6(6) . .
C36 C37 C38 N2 1.7(10) . .
C35 C36 C39 C40 -3.5(12) . .
C37 C36 C39 C40 177.4(7) . .
C36 C39 C40 C41 -177.6(8) . .
C39 C40 C41 C45 167.1(8) . .
C39 C40 C41 C42 -15.0(15) . .
C45 C41 C42 C43 0.0(16) . .
C40 C41 C42 C43 -177.9(9) . .
C41 C42 C43 N1 0.0(15) . .
N1 C44 C45 C41 0.0(13) . .
C42 C41 C45 C44 0.0(14) . .
C40 C41 C45 C44 177.8(8) . .
C42 C43 N1 C44 0.0(13) . .
C42 C43 N1 Zn1 -175.5(7) . 3_455
C45 C44 N1 C43 0.0(13) . .
C45 C44 N1 Zn1 175.5(5) . 3_455
C37 C38 N2 C34 -0.7(10) . .
C37 C38 N2 Zn2 178.8(5) . .
C35 C34 N2 C38 -0.4(11) . .
C35 C34 N2 Zn2 -179.9(6) . .
O2 C1 O1 Zn1 2.8(10) . .
C2 C1 O1 Zn1 -176.7(4) . .
O1 C1 O2 Zn2 -3.2(9) . .
C2 C1 O2 Zn2 176.2(4) . .
C6 C5 O3 C8 157.9(7) . .
C4 C5 O3 C8 -22.8(11) . .
C9 C8 O3 C5 -160.2(6) . .
C16 C11 O4 C10 4.4(11) . .
C12 C11 O4 C10 -173.2(6) . .
C9 C10 O4 C11 -177.4(6) . .
O6 C17 O5 Zn1 11.1(9) . 6
C14 C17 O5 Zn1 -168.7(4) . 6
O5 C17 O6 Zn2 -12.4(10) . 6
C14 C17 O6 Zn2 167.4(4) . 6
C9 C18 O7 C19 174.5(5) . .
C20 C19 O7 C18 179.9(7) . .
C24 C19 O7 C18 -0.9(10) . .
O9 C25 O8 Zn2 11.4(9) . 3_445
C22 C25 O8 Zn2 -168.6(5) . 3_445
O8 C25 O9 Zn1 -15.2(11) . 3_445
C22 C25 O9 Zn1 164.7(5) . 3_445
C9 C26 O10 C27 166.7(5) . .
C28 C27 O10 C26 13.4(10) . .
C32 C27 O10 C26 -167.5(6) . .
O12 C33 O11 Zn1 -1.8(9) . 8_455
C30 C33 O11 Zn1 173.9(4) . 8_455
O11 C33 O12 Zn2 -0.2(10) . 8_455
C30 C33 O12 Zn2 -176.0(4) . 8_455
C1 O1 Zn1 N1 -172.3(5) . 3_545
C1 O1 Zn1 O5 85.5(5) . 6_556
C1 O1 Zn1 O11 -0.6(11) . 8_556
C1 O1 Zn1 O9 -74.9(5) . 3
C1 O1 Zn1 Zn2 -1.1(5) . .
C1 O2 Zn2 O12 5.7(9) . 8_556
C1 O2 Zn2 N2 -167.3(5) . .
C1 O2 Zn2 O8 89.7(5) . 3
C1 O2 Zn2 O6 -73.7(5) . 6_556
C1 O2 Zn2 Zn1 1.8(5) . .
C38 N2 Zn2 O2 -106.9(5) . .
C34 N2 Zn2 O2 72.7(5) . .
C38 N2 Zn2 O12 75.8(5) . 8_556
C34 N2 Zn2 O12 -104.7(5) . 8_556
C38 N2 Zn2 O8 -13.9(5) . 3
C34 N2 Zn2 O8 165.6(5) . 3
C38 N2 Zn2 O6 165.2(5) . 6_556
C34 N2 Zn2 O6 -15.3(5) . 6_556
C38 N2 Zn2 Zn1 141.3(5) . .
C34 N2 Zn2 Zn1 -39.2(10) . .
N1 Zn1 Zn2 O2 72.7(9) 3_545 .
O5 Zn1 Zn2 O2 -89.07(19) 6_556 .
O11 Zn1 Zn2 O2 179.87(18) 8_556 .
O9 Zn1 Zn2 O2 89.76(19) 3 .
O1 Zn1 Zn2 O2 -0.27(19) . .
N1 Zn1 Zn2 O12 -105.9(9) 3_545 8_556
O5 Zn1 Zn2 O12 92.40(19) 6_556 8_556
O11 Zn1 Zn2 O12 1.34(19) 8_556 8_556
O9 Zn1 Zn2 O12 -88.8(2) 3 8_556
O1 Zn1 Zn2 O12 -178.80(19) . 8_556
N1 Zn1 Zn2 N2 -173.5(11) 3_545 .
O5 Zn1 Zn2 N2 24.8(7) 6_556 .
O11 Zn1 Zn2 N2 -66.3(7) 8_556 .
O9 Zn1 Zn2 N2 -156.4(7) 3 .
O1 Zn1 Zn2 N2 113.6(7) . .
N1 Zn1 Zn2 O8 -17.6(9) 3_545 3
O5 Zn1 Zn2 O8 -179.37(18) 6_556 3
O11 Zn1 Zn2 O8 89.56(18) 8_556 3
O9 Zn1 Zn2 O8 -0.55(18) 3 3
O1 Zn1 Zn2 O8 -90.58(19) . 3
N1 Zn1 Zn2 O6 161.8(9) 3_545 6_556
O5 Zn1 Zn2 O6 0.11(18) 6_556 6_556
O11 Zn1 Zn2 O6 -90.96(18) 8_556 6_556
O9 Zn1 Zn2 O6 178.94(18) 3 6_556
O1 Zn1 Zn2 O6 88.90(18) . 6_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 0.821 -0.098 0.039 6815 1810 ' '
