#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:09:52 +0300 (Wed, 05 Apr 2017) $
#$Revision: 194939 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/97/7119738.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_7119738
loop_
_publ_author_name
'Li, Pei-Zhou'
'Su, Jie'
'Liang, Jie'
'Liu, Jia'
'Zhang, Yuanyuan'
'Chen, Hongzhong'
'Zhao, Yanli'
_publ_section_title
;
 A highly porous metal-organic framework for large organic molecule
 capture and chromatographic separation.
;
_journal_issue                   24
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3434
_journal_page_last               3437
_journal_paper_doi               10.1039/c7cc01063j
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C132 H72 N36 O27 Zn6'
_chemical_formula_weight         2986.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-01 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.72(6)
_cell_length_b                   37.891(16)
_cell_length_c                   37.65(3)
_cell_measurement_reflns_used    88
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.1435
_cell_measurement_theta_min      3.7728
_cell_volume                     42398(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.758
_diffrn_measured_fraction_theta_max 0.758
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7595
_diffrn_reflns_theta_full        39.96
_diffrn_reflns_theta_max         39.96
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    0.605
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6048
_platon_squeeze_details
;
;
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         7595
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0692
_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)+(0.1368P)²+57.1159P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2172
_reflns_number_gt                5669
_reflns_number_total             7595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc01063j2.cif
_cod_data_source_block           ZnL1
_cod_depositor_comments          'Adding full bibliography for 7119738.cif.'
_cod_original_cell_volume        42402(90)
_cod_database_code               7119738
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
Zn1 Zn 0.53681(6) 0.66911(5) 0.78633(4) 0.0946(6) Uani 1 1 d .
Zn2 Zn 0.60698(6) 0.61645(5) 0.84238(4) 0.0941(6) Uani 1 1 d .
Zn3 Zn 0.67757(8) 0.56404(5) 0.89820(5) 0.1269(8) Uani 1 1 d .
O1 O 0.5000 0.6976(3) 0.7500 0.093(4) Uani 1 2 d S
O2 O 0.6082(3) 0.6064(2) 0.7886(2) 0.121(3) Uani 1 1 d D
O3 O 0.5359(3) 0.6171(3) 0.8451(2) 0.113(3) Uani 1 1 d D
O4 O 0.6159(3) 0.67020(19) 0.8422(2) 0.107(3) Uani 1 1 d D
O5 O 0.6129(4) 0.6258(2) 0.8974(2) 0.149(4) Uani 1 1 d D
O6 O 0.6753(2) 0.6124(2) 0.8386(2) 0.104(3) Uani 1 1 d D
O7 O 0.5012(3) 0.6657(2) 0.82881(15) 0.100(3) Uani 1 1 d D
O8 O 0.6328(4) 0.5818(3) 0.9326(2) 0.149(4) Uani 1 1 d D
O9 O 0.6002(4) 0.5625(3) 0.8517(2) 0.139(4) Uani 1 1 d D
O10 O 0.6600(4) 0.5288(2) 0.8621(2) 0.135(4) Uani 1 1 d D
O11 O 0.7150(5) 0.5315(3) 0.9300(3) 0.221(6) Uani 1 1 d .
O12 O 0.5504(3) 0.6280(2) 0.75768(17) 0.081(3) Uani 1 1 d D
O13 O 0.5887(4) 0.6989(2) 0.7954(2) 0.140(4) Uani 1 1 d D
O14 O 0.7173(3) 0.6037(3) 0.8850(3) 0.137(4) Uani 1 1 d D
C1 C 0.5074(6) 0.6412(4) 0.8512(3) 0.119(2) Uani 1 1 d D
C2 C 0.4778(3) 0.6400(2) 0.88256(16) 0.119(2) Uani 1 1 d G
C3 C 0.4496(3) 0.6680(2) 0.89092(19) 0.119(2) Uani 1 1 d G
H3 H 0.4487 0.6878 0.8763 0.143 Uiso 1 1 calc R
C4 C 0.4228(3) 0.6666(2) 0.9211(2) 0.119(2) Uani 1 1 d G
H4 H 0.4040 0.6854 0.9267 0.143 Uiso 1 1 calc R
C5 C 0.4242(3) 0.6370(3) 0.94301(17) 0.119(2) Uani 1 1 d G
C6 C 0.4524(3) 0.6090(2) 0.9346(2) 0.119(2) Uani 1 1 d G
H6 H 0.4534 0.5892 0.9493 0.143 Uiso 1 1 calc R
C7 C 0.4792(3) 0.6104(2) 0.9044(2) 0.119(2) Uani 1 1 d G
H7 H 0.4981 0.5916 0.8988 0.143 Uiso 1 1 calc R
N8 N 0.3981(3) 0.6347(2) 0.97338(19) 0.160(3) Uani 1 1 d G
C9 C 0.4021(4) 0.6172(3) 1.0044(2) 0.160(3) Uani 1 1 d G
H9 H 0.4234 0.6000 1.0096 0.193 Uiso 1 1 calc R
C10 C 0.3698(4) 0.6290(3) 1.0265(2) 0.160(3) Uani 1 1 d G
N11 N 0.3459(3) 0.6539(3) 1.0092(2) 0.160(3) Uani 1 1 d G
N12 N 0.3633(3) 0.6573(3) 0.9764(2) 0.160(3) Uani 1 1 d G
C13 C 0.3558(3) 0.6177(2) 1.06061(17) 0.130(2) Uani 1 1 d G
C14 C 0.3718(3) 0.5864(2) 1.0752(2) 0.130(2) Uani 1 1 d G
H14 H 0.3914 0.5722 1.0623 0.156 Uiso 1 1 calc R
C15 C 0.3586(3) 0.5764(2) 1.1092(2) 0.130(2) Uani 1 1 d G
C16 C 0.3294(3) 0.5977(3) 1.12851(18) 0.130(2) Uani 1 1 d G
H16 H 0.3206 0.5910 1.1512 0.156 Uiso 1 1 calc R
C17 C 0.3133(3) 0.6289(2) 1.1139(2) 0.130(2) Uani 1 1 d G
C18 C 0.3265(3) 0.6389(2) 1.0799(2) 0.130(2) Uani 1 1 d G
H18 H 0.3158 0.6598 1.0701 0.156 Uiso 1 1 calc R
C19 C 0.3740(4) 0.5409(3) 1.1240(2) 0.174(3) Uani 1 1 d G
N20 N 0.4028(4) 0.5210(3) 1.1047(2) 0.174(3) Uani 1 1 d G
N21 N 0.4163(3) 0.4936(3) 1.1251(2) 0.174(3) Uani 1 1 d G
N22 N 0.3958(4) 0.4966(3) 1.1571(2) 0.174(3) Uani 1 1 d G
C23 C 0.3696(4) 0.5258(3) 1.1564(2) 0.174(3) Uani 1 1 d G
H23 H 0.3518 0.5340 1.1749 0.209 Uiso 1 1 calc R
C24 C 0.4000(3) 0.4712(2) 1.18214(19) 0.122(2) Uani 1 1 d G
C25 C 0.4376(3) 0.4493(2) 1.18188(19) 0.122(2) Uani 1 1 d G
H25 H 0.4594 0.4520 1.1644 0.147 Uiso 1 1 calc R
C26 C 0.4425(3) 0.4235(2) 1.2078(2) 0.122(2) Uani 1 1 d G
H26 H 0.4677 0.4089 1.2076 0.147 Uiso 1 1 calc R
C27 C 0.4100(3) 0.4195(2) 1.2340(2) 0.122(2) Uani 1 1 d G
C28 C 0.3724(3) 0.4414(3) 1.2342(2) 0.122(2) Uani 1 1 d G
H28 H 0.3506 0.4387 1.2518 0.147 Uiso 1 1 calc R
C29 C 0.3674(3) 0.4672(2) 1.2083(2) 0.122(2) Uani 1 1 d G
H29 H 0.3423 0.4818 1.2085 0.147 Uiso 1 1 calc R
C30 C 0.5828(5) 0.6057(4) 0.7629(3) 0.122(2) Uani 1 1 d D
C31 C 0.2826(4) 0.6510(3) 1.1350(3) 0.190(3) Uani 1 1 d G
C32 C 0.2604(4) 0.6822(3) 1.1281(3) 0.190(3) Uani 1 1 d G
H32 H 0.2631 0.6957 1.1076 0.228 Uiso 1 1 calc R
N33 N 0.2334(4) 0.6897(3) 1.1569(3) 0.190(3) Uani 1 1 d G
N34 N 0.2389(4) 0.6632(3) 1.1814(2) 0.190(3) Uani 1 1 d G
N35 N 0.2693(4) 0.6393(3) 1.1680(3) 0.190(3) Uani 1 1 d G
C36 C 0.2054(3) 0.7175(2) 1.1615(3) 0.146(3) Uani 1 1 d G
C37 C 0.1808(4) 0.7185(2) 1.1929(2) 0.146(3) Uani 1 1 d G
H37 H 0.1838 0.7005 1.2095 0.175 Uiso 1 1 calc R
C38 C 0.1517(4) 0.7465(3) 1.1995(2) 0.146(3) Uani 1 1 d G
H38 H 0.1353 0.7472 1.2205 0.175 Uiso 1 1 calc R
C39 C 0.1472(3) 0.7734(2) 1.1747(3) 0.146(3) Uani 1 1 d G
C40 C 0.1717(4) 0.7724(2) 1.1433(2) 0.146(3) Uani 1 1 d G
H40 H 0.1687 0.7904 1.1267 0.175 Uiso 1 1 calc R
C41 C 0.2008(3) 0.7444(3) 1.1367(2) 0.146(3) Uani 1 1 d G
H41 H 0.2173 0.7437 1.1157 0.175 Uiso 1 1 calc R
C42 C 0.6144(6) 0.6971(4) 0.8215(4) 0.146(3) Uani 1 1 d D
C51 C 0.6232(6) 0.5353(4) 0.8462(4) 0.166(3) Uani 1 1 d D
C52 C 0.6106(4) 0.5099(3) 0.8181(2) 0.166(3) Uani 1 1 d GD
C53 C 0.6415(3) 0.4848(3) 0.8068(3) 0.166(3) Uani 1 1 d GD
H53 H 0.6693 0.4829 0.8180 0.199 Uiso 1 1 calc R
C54 C 0.6309(4) 0.4625(3) 0.7786(3) 0.166(3) Uani 1 1 d G
H54 H 0.6516 0.4457 0.7711 0.199 Uiso 1 1 calc R
C55 C 0.5894(4) 0.4653(3) 0.7618(2) 0.166(3) Uani 1 1 d GD
C56 C 0.5585(3) 0.4905(3) 0.7732(3) 0.166(3) Uani 1 1 d G
H56 H 0.5308 0.4924 0.7619 0.199 Uiso 1 1 calc R
C57 C 0.5691(3) 0.5127(3) 0.8013(3) 0.166(3) Uani 1 1 d GD
H57 H 0.5484 0.5295 0.8089 0.199 Uiso 1 1 calc R
N58 N 0.5793(4) 0.4408(3) 0.7351(2) 0.164(3) Uani 1 1 d GD
C59 C 0.5956(4) 0.4106(3) 0.7240(3) 0.164(3) Uani 1 1 d G
H59 H 0.6192 0.3982 0.7342 0.197 Uiso 1 1 calc R
C60 C 0.5727(4) 0.4010(3) 0.6959(3) 0.164(3) Uani 1 1 d G
N61 N 0.5422(3) 0.4252(3) 0.6896(2) 0.164(3) Uani 1 1 d G
N62 N 0.5462(3) 0.4499(2) 0.7139(3) 0.164(3) Uani 1 1 d G
C63 C 0.5767(4) 0.3693(2) 0.6746(3) 0.158(3) Uani 1 1 d G
C64 C 0.6034(4) 0.3413(3) 0.6856(2) 0.158(3) Uani 1 1 d G
H64 H 0.6181 0.3423 0.7074 0.189 Uiso 1 1 calc R
C65 C 0.6083(4) 0.3117(2) 0.6642(3) 0.158(3) Uani 1 1 d G
C66 C 0.5863(4) 0.3101(2) 0.6316(3) 0.158(3) Uani 1 1 d G
H66 H 0.5896 0.2903 0.6172 0.189 Uiso 1 1 calc R
C67 C 0.5596(4) 0.3381(3) 0.6205(2) 0.158(3) Uani 1 1 d G
C68 C 0.5547(3) 0.3677(2) 0.6420(3) 0.158(3) Uani 1 1 d G
H68 H 0.5368 0.3864 0.6346 0.189 Uiso 1 1 calc R
N69 N 0.6581(4) 0.2802(3) 0.7065(3) 0.190(3) Uani 1 1 d G
N70 N 0.6856(4) 0.2514(3) 0.7072(3) 0.190(3) Uani 1 1 d G
N71 N 0.6845(4) 0.2361(3) 0.6745(3) 0.190(3) Uani 1 1 d GD
C72 C 0.6565(5) 0.2554(3) 0.6535(3) 0.190(3) Uani 1 1 d G
H72 H 0.6497 0.2508 0.6299 0.228 Uiso 1 1 calc R
C73 C 0.6402(4) 0.2827(3) 0.6733(3) 0.190(3) Uani 1 1 d G
C74 C 0.7047(2) 0.2035(2) 0.6680(2) 0.134(2) Uani 1 1 d GD
C75 C 0.7021(3) 0.1856(2) 0.6359(2) 0.134(2) Uani 1 1 d G
H75 H 0.6804 0.1920 0.6192 0.161 Uiso 1 1 calc R
C76 C 0.7317(3) 0.1582(3) 0.6286(2) 0.134(2) Uani 1 1 d G
H76 H 0.7300 0.1462 0.6071 0.161 Uiso 1 1 calc R
C77 C 0.7641(2) 0.1486(2) 0.6535(3) 0.134(2) Uani 1 1 d G
C78 C 0.7667(3) 0.1666(2) 0.6857(2) 0.134(2) Uani 1 1 d G
H78 H 0.7884 0.1602 0.7023 0.161 Uiso 1 1 calc R
C79 C 0.7371(3) 0.1940(2) 0.6929(2) 0.134(2) Uani 1 1 d G
H79 H 0.7388 0.2060 0.7144 0.161 Uiso 1 1 calc R
C80 C 0.7115(5) 0.6159(5) 0.8547(4) 0.134(2) Uani 1 1 d D
C81 C 0.5371(4) 0.3354(3) 0.5842(2) 0.179(3) Uani 1 1 d G
C82 C 0.5126(4) 0.3577(3) 0.5675(3) 0.179(3) Uani 1 1 d G
H82 H 0.5047 0.3801 0.5754 0.215 Uiso 1 1 calc R
N83 N 0.5008(4) 0.3436(3) 0.5380(3) 0.179(3) Uani 1 1 d G
N84 N 0.5179(4) 0.3126(3) 0.5365(3) 0.179(3) Uani 1 1 d G
N85 N 0.5405(4) 0.3076(3) 0.5651(3) 0.179(3) Uani 1 1 d G
C86 C 0.4731(3) 0.3548(3) 0.5094(2) 0.140(3) Uani 1 1 d G
C87 C 0.4669(3) 0.3337(2) 0.4796(3) 0.140(3) Uani 1 1 d G
H87 H 0.4812 0.3119 0.4781 0.168 Uiso 1 1 calc R
C88 C 0.4395(3) 0.3451(3) 0.4520(2) 0.140(3) Uani 1 1 d G
H88 H 0.4353 0.3310 0.4321 0.168 Uiso 1 1 calc R
C89 C 0.4182(3) 0.3777(3) 0.4542(2) 0.140(3) Uani 1 1 d G
C90 C 0.4244(3) 0.3989(2) 0.4840(3) 0.140(3) Uani 1 1 d G
H90 H 0.4102 0.4207 0.4855 0.168 Uiso 1 1 calc R
C91 C 0.4519(3) 0.3874(3) 0.5116(2) 0.140(3) Uani 1 1 d G
H91 H 0.4560 0.4015 0.5315 0.168 Uiso 1 1 calc R
C92 C 0.6083(6) 0.6088(5) 0.9249(4) 0.140(3) Uani 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
O7 Zn1 O12 121.6(4) . .
O7 Zn1 O13 109.3(4) . .
O12 Zn1 O13 113.6(4) . .
O7 Zn1 O1 107.2(3) . .
O12 Zn1 O1 99.4(3) . .
O13 Zn1 O1 103.5(4) . .
O6 Zn2 O4 86.9(4) . .
O6 Zn2 O2 84.3(4) . .
O4 Zn2 O2 100.2(3) . .
O6 Zn2 O9 91.9(4) . .
O4 Zn2 O9 170.4(3) . .
O2 Zn2 O9 89.2(3) . .
O6 Zn2 O5 89.9(4) . .
O4 Zn2 O5 80.0(3) . .
O2 Zn2 O5 174.2(4) . .
O9 Zn2 O5 90.4(3) . .
O6 Zn2 O3 176.1(4) . .
O4 Zn2 O3 96.8(4) . .
O2 Zn2 O3 93.9(4) . .
O9 Zn2 O3 84.7(4) . .
O5 Zn2 O3 91.9(4) . .
O10 Zn3 O14 119.9(4) . .
O10 Zn3 O8 120.3(4) . .
O14 Zn3 O8 107.9(5) . .
O10 Zn3 O11 98.0(5) . .
O14 Zn3 O11 106.3(6) . .
O8 Zn3 O11 100.9(5) . .
Zn1 O1 Zn1 116.7(6) 3_656 .
C30 O2 Zn2 140.2(10) . .
C1 O3 Zn2 133.2(11) . .
C42 O4 Zn2 141.7(10) . .
C92 O5 Zn2 137.1(11) . .
C80 O6 Zn2 145.1(10) . .
C1 O7 Zn1 121.6(9) . .
C92 O8 Zn3 120.4(10) . .
C51 O9 Zn2 136.5(13) . .
C51 O10 Zn3 114.8(8) . .
C30 O12 Zn1 126.5(8) . .
C42 O13 Zn1 126.2(11) . .
C80 O14 Zn3 115.6(10) . .
O3 C1 O7 120.3(12) . .
O3 C1 C2 121.3(11) . .
O7 C1 C2 118.1(11) . .
C3 C2 C7 120.0 . .
C3 C2 C1 121.1(8) . .
C7 C2 C1 118.9(8) . .
C2 C3 C4 120.0 . .
C5 C4 C3 120.0 . .
N8 C5 C6 118.4(7) . .
N8 C5 C4 121.6(7) . .
C6 C5 C4 120.0 . .
C5 C6 C7 120.0 . .
C6 C7 C2 120.0 . .
C9 N8 N12 107.9 . .
C9 N8 C5 134.2(7) . .
N12 N8 C5 117.3(7) . .
N8 C9 C10 108.0 . .
N11 C10 C9 108.0 . .
N11 C10 C13 119.7(7) . .
C9 C10 C13 131.9(7) . .
N12 N11 C10 108.0 . .
N11 N12 N8 108.1 . .
C14 C13 C18 120.0 . .
C14 C13 C10 121.2(7) . .
C18 C13 C10 118.8(7) . .
C13 C14 C15 120.0 . .
C16 C15 C14 120.0 . .
C16 C15 C19 120.4(7) . .
C14 C15 C19 119.4(7) . .
C17 C16 C15 120.0 . .
C18 C17 C16 120.0 . .
C18 C17 C31 121.1(7) . .
C16 C17 C31 118.9(7) . .
C17 C18 C13 120.0 . .
N20 C19 C23 107.9 . .
N20 C19 C15 119.0(7) . .
C23 C19 C15 132.3(7) . .
C19 N20 N21 108.1 . .
N20 N21 N22 107.9 . .
C23 N22 N21 108.0 . .
C23 N22 C24 130.5(7) . .
N21 N22 C24 121.2(7) . .
N22 C23 C19 108.0 . .
N22 C24 C25 119.6(7) . .
N22 C24 C29 120.4(7) . .
C25 C24 C29 120.0 . .
C26 C25 C24 120.0 . .
C27 C26 C25 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 C30 119.6(8) . 2_665
C28 C27 C30 120.2(8) . 2_665
C29 C28 C27 120.0 . .
C28 C29 C24 120.0 . .
O2 C30 O12 124.2(13) . .
O2 C30 C27 121(3) . 2_664
O12 C30 C27 115(3) . 2_664
N35 C31 C32 108.0 . .
N35 C31 C17 118.7(8) . .
C32 C31 C17 133.1(8) . .
N33 C32 C31 107.9 . .
C36 N33 N34 123.6(9) . .
C36 N33 C32 128.4(9) . .
N34 N33 C32 108.0 . .
N33 N34 N35 108.1 . .
N34 N35 C31 107.9 . .
N33 C36 C37 117.1(9) . .
N33 C36 C41 122.9(9) . .
C37 C36 C41 120.0 . .
C36 C37 C38 120.0 . .
C39 C38 C37 120.0 . .
C38 C39 C40 120.0 . .
C38 C39 C42 123.4(9) . 8_467
C40 C39 C42 116.4(9) . 8_467
C41 C40 C39 120.0 . .
C40 C41 C36 120.0 . .
O13 C42 O4 123.1(17) . .
O13 C42 C39 116(3) . 8_567
O4 C42 C39 121(3) . 8_567
O9 C51 O10 123.5(12) . .
O9 C51 C52 120.9(11) . .
O10 C51 C52 115.4(11) . .
C53 C52 C57 120.0 . .
C53 C52 C51 119.8(8) . .
C57 C52 C51 120.0(8) . .
C54 C53 C52 120.0 . .
C53 C54 C55 120.0 . .
C56 C55 C54 120.0 . .
C56 C55 N58 122.2(10) . .
C54 C55 N58 117.7(10) . .
C55 C56 C57 120.0 . .
C56 C57 C52 120.0 . .
C59 N58 N62 108.1 . .
C59 N58 C55 136.8(10) . .
N62 N58 C55 115.0(10) . .
N58 C59 C60 108.1 . .
C59 C60 N61 107.9 . .
C59 C60 C63 129.5(9) . .
N61 C60 C63 122.5(9) . .
N62 N61 C60 108.1 . .
N61 N62 N58 107.8 . .
C64 C63 C68 120.0 . .
C64 C63 C60 120.9(9) . .
C68 C63 C60 119.1(9) . .
C65 C64 C63 120.0 . .
C64 C65 C66 120.0 . .
C64 C65 C73 121.7(9) . .
C66 C65 C73 118.0(9) . .
C67 C66 C65 120.0 . .
C66 C67 C68 120.0 . .
C66 C67 C81 118.0(9) . .
C68 C67 C81 122.0(9) . .
C67 C68 C63 120.0 . .
N70 N69 C73 108.0 . .
N71 N70 N69 108.0 . .
C72 N71 N70 108.2 . .
C72 N71 C74 129.6(9) . .
N70 N71 C74 121.7(10) . .
N71 C72 C73 107.9 . .
C72 C73 N69 108.0 . .
C72 C73 C65 131.3(10) . .
N69 C73 C65 120.7(10) . .
C75 C74 C79 120.0 . .
C75 C74 N71 124.1(8) . .
C79 C74 N71 114.1(7) . .
C76 C75 C74 120.0 . .
C75 C76 C77 120.0 . .
C76 C77 C78 120.0 . .
C76 C77 C80 114.7(8) . 7_646
C78 C77 C80 124.6(8) . 7_646
C79 C78 C77 120.0 . .
C78 C79 C74 120.0 . .
O14 C80 O6 121.8(16) . .
O14 C80 C77 116(3) . 7_656
O6 C80 C77 115(3) . 7_656
C82 C81 N85 108.2 . .
C82 C81 C67 130.2(9) . .
N85 C81 C67 121.5(9) . .
C81 C82 N83 107.9 . .
C82 N83 N84 108.2 . .
C82 N83 C86 133.8(10) . .
N84 N83 C86 118.0(10) . .
N83 N84 N85 107.8 . .
C81 N85 N84 108.0 . .
C87 C86 C91 120.0 . .
C87 C86 N83 121.2(9) . .
C91 C86 N83 118.8(9) . .
C86 C87 C88 120.0 . .
C87 C88 C89 120.0 . .
C88 C89 C90 120.0 . .
C88 C89 C92 120.9(10) . 2_664
C90 C89 C92 119.0(10) . 2_664
C91 C90 C89 120.0 . .
C90 C91 C86 120.0 . .
O5 C92 O8 122.8(16) . .
O5 C92 C89 121(3) . 2_665
O8 C92 C89 115(3) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O7 1.922(7) .
Zn1 O12 1.937(7) .
Zn1 O13 1.943(10) .
Zn1 O1 2.058(7) .
Zn2 O6 2.040(9) .
Zn2 O4 2.054(8) .
Zn2 O2 2.060(10) .
Zn2 O9 2.084(10) .
Zn2 O5 2.109(9) .
Zn2 O3 2.116(9) .
Zn3 O10 1.977(9) .
Zn3 O14 1.973(9) .
Zn3 O8 1.974(9) .
Zn3 O11 2.046(11) .
O1 Zn1 2.058(7) 3_656
O2 C30 1.230(13) .
O3 C1 1.267(12) .
O4 C42 1.282(13) .
O5 C92 1.226(13) .
O6 C80 1.244(13) .
O7 C1 1.266(12) .
O8 C92 1.288(13) .
O9 C51 1.253(12) .
O10 C51 1.271(12) .
O12 C30 1.294(12) .
O13 C42 1.248(14) .
O14 C80 1.245(12) .
C1 C2 1.472(14) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 N8 1.385(8) .
C5 C6 1.3900 .
C6 C7 1.3900 .
N8 C9 1.347(5) .
N8 N12 1.348(5) .
C9 C10 1.349(5) .
C10 N11 1.347(5) .
C10 C13 1.417(9) .
N11 N12 1.346(5) .
C13 C14 1.3900 .
C13 C18 1.3900 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C15 C19 1.526(10) .
C16 C17 1.3900 .
C17 C18 1.3900 .
C17 C31 1.473(11) .
C19 N20 1.352(5) .
C19 C23 1.354(5) .
N20 N21 1.354(5) .
N21 N22 1.354(5) .
N22 C23 1.352(5) .
N22 C24 1.354(10) .
C24 C25 1.3900 .
C24 C29 1.3900 .
C25 C26 1.3900 .
C26 C27 1.3900 .
C27 C28 1.3900 .
C27 C30 1.465(15) 2_665
C28 C29 1.3900 .
C30 C27 1.46(5) 2_664
C31 N35 1.377(6) .
C31 C32 1.377(6) .
C32 N33 1.377(6) .
N33 C36 1.355(12) .
N33 N34 1.376(6) .
N34 N35 1.376(6) .
C36 C37 1.3900 .
C36 C41 1.3900 .
C37 C38 1.3900 .
C38 C39 1.3900 .
C39 C40 1.3900 .
C39 C42 1.490(19) 8_467
C40 C41 1.3900 .
C42 C39 1.49(9) 8_567
C51 C52 1.479(11) .
C52 C53 1.3900 .
C52 C57 1.3900 .
C53 C54 1.3900 .
C54 C55 1.3900 .
C55 C56 1.3900 .
C55 N58 1.404(10) .
C56 C57 1.3900 .
N58 C59 1.309(5) .
N58 N62 1.314(5) .
C59 C60 1.309(5) .
C60 N61 1.313(5) .
C60 C63 1.450(11) .
N61 N62 1.311(5) .
C63 C64 1.3900 .
C63 C68 1.3900 .
C64 C65 1.3900 .
C65 C66 1.3900 .
C65 C73 1.493(13) .
C66 C67 1.3900 .
C67 C68 1.3900 .
C67 C81 1.524(11) .
N69 N70 1.362(6) .
N69 C73 1.363(6) .
N70 N71 1.362(6) .
N71 C72 1.360(6) .
N71 C74 1.394(10) .
C72 C73 1.363(6) .
C74 C75 1.3900 .
C74 C79 1.3900 .
C75 C76 1.3900 .
C76 C77 1.3900 .
C77 C78 1.3900 .
C77 C80 1.471(17) 7_646
C78 C79 1.3900 .
C80 C77 1.471(19) 7_656
C81 C82 1.280(6) .
C81 N85 1.281(5) .
C82 N83 1.282(6) .
N83 N84 1.283(5) .
N83 C86 1.420(11) .
N84 N85 1.284(6) .
C86 C87 1.3900 .
C86 C91 1.3900 .
C87 C88 1.3900 .
C88 C89 1.3900 .
C89 C90 1.3900 .
C89 C92 1.449(17) 2_664
C90 C91 1.3900 .
C92 C89 1.45(10) 2_665
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 -0.020 -0.005 -0.007 32173 4525 ' '
