#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/67/7206756.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_7206756
loop_
_publ_author_name
'Constable, Edwin C.'
'Zhang, Guoqi'
'Housecroft, Catherine E.'
'Zampese, Jennifer A.'
_publ_section_title
;
 Zinc(ii) coordination polymers, metallohexacycles and
 metallocapsules---do we understand self-assembly in metallosupramolecular
 chemistry: algorithms or serendipity?
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              6864
_journal_paper_doi               10.1039/c1ce05884c
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C138 H90 Cl12 N18 Zn6'
_chemical_formula_sum            'C138 H90 Cl12 N18 Zn6'
_chemical_formula_weight         2818.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.897(19)
_cell_angle_beta                 87.31(2)
_cell_angle_gamma                80.27(2)
_cell_formula_units_Z            1
_cell_length_a                   8.793(2)
_cell_length_b                   23.662(6)
_cell_length_c                   24.672(6)
_cell_measurement_reflns_used    4401
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      36.66
_cell_measurement_theta_min      2.90
_cell_volume                     4720(2)
_computing_cell_refinement       'Stoe IPDS'
_computing_data_collection       'Stoe IPDS'
_computing_data_reduction        'Stoe IPDS'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'ω scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            16722
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  0.9101
_exptl_absorpt_correction_T_min  0.7300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing 1951)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1428
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         2.456
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     785
_refine_ls_number_reflns         16722
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0816
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1471P)²+4.8540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2271
_refine_ls_wR_factor_ref         0.2349
_reflns_number_gt                14711
_reflns_number_total             16722
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7206755
_cod_data_source_file            c1ce05884c.txt
_cod_data_source_block           squeeze
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4719(2)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.01360(7) 0.50307(3) 0.68114(2) 0.05455(18) Uani 1 1 d .
Cl1 Cl 0.02823(18) 0.40388(7) 0.69715(6) 0.0681(4) Uani 1 1 d .
Cl2 Cl -0.20947(16) 0.56465(8) 0.64934(6) 0.0712(4) Uani 1 1 d .
Zn2 Zn 0.32103(6) 0.62991(2) 0.15015(2) 0.04608(16) Uani 1 1 d .
Cl3 Cl 0.17733(16) 0.55675(6) 0.17149(5) 0.0571(3) Uani 1 1 d .
Cl4 Cl 0.48659(16) 0.64414(6) 0.07796(5) 0.0596(3) Uani 1 1 d .
Zn3 Zn 0.37368(6) 1.19749(2) -0.01431(3) 0.05230(17) Uani 1 1 d .
Cl5 Cl 0.40431(17) 1.20958(7) -0.10743(6) 0.0658(3) Uani 1 1 d .
N1 N 0.1785(5) 0.5320(2) 0.62029(17) 0.0564(10) Uani 1 1 d .
N2 N 0.4723(5) 0.5936(2) 0.43584(17) 0.0528(9) Uani 1 1 d .
N3 N 0.4213(5) 0.6190(2) 0.22727(17) 0.0527(9) Uani 1 1 d .
C1 C 0.2953(7) 0.5575(3) 0.6292(2) 0.0694(16) Uani 1 1 d .
H1A H 0.3012 0.5621 0.6658 0.083 Uiso 1 1 calc R
C2 C 0.4066(6) 0.5775(3) 0.5898(2) 0.0557(12) Uani 1 1 d .
H2A H 0.4857 0.5962 0.5980 0.067 Uiso 1 1 calc R
C3 C 0.3983(6) 0.5690(2) 0.5355(2) 0.0522(11) Uani 1 1 d .
C4 C 0.2791(6) 0.5429(2) 0.5264(2) 0.0562(12) Uani 1 1 d .
H4A H 0.2711 0.5371 0.4906 0.067 Uiso 1 1 calc R
C5 C 0.1715(6) 0.5252(3) 0.5681(2) 0.0581(12) Uani 1 1 d .
H5A H 0.0893 0.5076 0.5604 0.070 Uiso 1 1 calc R
Cl6 Cl 0.57778(16) 1.16788(7) 0.04456(7) 0.0695(4) Uani 1 1 d .
C6 C 0.5130(6) 0.5916(2) 0.4886(2) 0.0543(11) Uani 1 1 d .
C7 C 0.6457(6) 0.6106(3) 0.4983(2) 0.0580(12) Uani 1 1 d .
H7A H 0.6714 0.6069 0.5366 0.070 Uiso 1 1 calc R
C8 C 0.7420(6) 0.6352(3) 0.4525(2) 0.0554(11) Uani 1 1 d .
C9 C 0.6972(6) 0.6384(3) 0.3972(2) 0.0541(11) Uani 1 1 d .
H9A H 0.7569 0.6559 0.3641 0.065 Uiso 1 1 calc R
C10 C 0.5651(6) 0.6160(2) 0.3915(2) 0.0517(11) Uani 1 1 d .
C11 C 0.3740(6) 0.5805(3) 0.2776(2) 0.0571(12) Uani 1 1 d .
H11A H 0.3080 0.5531 0.2764 0.069 Uiso 1 1 calc R
C12 C 0.4179(6) 0.5795(3) 0.3310(2) 0.0571(12) Uani 1 1 d .
H12A H 0.3782 0.5532 0.3657 0.068 Uiso 1 1 calc R
C13 C 0.5189(6) 0.6166(2) 0.3340(2) 0.0533(11) Uani 1 1 d .
C14 C 0.5705(7) 0.6554(3) 0.2815(2) 0.0611(13) Uani 1 1 d .
H14A H 0.6411 0.6816 0.2817 0.073 Uiso 1 1 calc R
C15 C 0.5190(6) 0.6556(2) 0.2296(2) 0.0542(11) Uani 1 1 d .
H15A H 0.5540 0.6826 0.1943 0.065 Uiso 1 1 calc R
C16 C 0.8821(6) 0.6582(3) 0.4600(2) 0.0604(12) Uani 1 1 d .
C17 C 0.8937(8) 0.6799(3) 0.5051(3) 0.0757(16) Uani 1 1 d .
H17A H 0.8125 0.6780 0.5322 0.091 Uiso 1 1 calc R
C18 C 1.0237(9) 0.7042(4) 0.5109(3) 0.086(2) Uani 1 1 d .
H18A H 1.0294 0.7193 0.5415 0.103 Uiso 1 1 calc R
C19 C 1.1439(7) 0.7065(3) 0.4724(3) 0.0742(16) Uani 1 1 d .
C20 C 1.1327(7) 0.6844(3) 0.4282(3) 0.0667(14) Uani 1 1 d .
H20A H 1.2149 0.6857 0.4017 0.080 Uiso 1 1 calc R
C21 C 1.0043(6) 0.6606(3) 0.4219(2) 0.0602(12) Uani 1 1 d .
H21A H 0.9997 0.6457 0.3911 0.072 Uiso 1 1 calc R
C22 C 1.2766(9) 0.7314(3) 0.4795(4) 0.089(2) Uani 1 1 d .
C23 C 1.3866(10) 0.7503(5) 0.4847(4) 0.114(3) Uani 1 1 d .
H23 H 1.4766 0.7657 0.4890 0.137 Uiso 1 1 calc R
N4 N 0.1832(4) 0.71282(18) 0.13451(17) 0.0493(9) Uani 1 1 d .
N5 N 0.0131(5) 0.93701(18) 0.09018(19) 0.0526(9) Uani 1 1 d .
N6 N 0.2311(5) 1.13243(19) 0.0170(2) 0.0553(10) Uani 1 1 d .
C24 C 0.2216(6) 0.7645(2) 0.0947(2) 0.0552(12) Uani 1 1 d .
H24A H 0.3074 0.7609 0.0707 0.066 Uiso 1 1 calc R
C25 C 0.1441(6) 0.8215(2) 0.0873(2) 0.0568(12) Uani 1 1 d .
H25A H 0.1752 0.8566 0.0585 0.068 Uiso 1 1 calc R
C26 C 0.0180(5) 0.8280(2) 0.1225(2) 0.0498(10) Uani 1 1 d .
C27 C -0.0236(6) 0.7752(2) 0.1625(2) 0.0570(12) Uani 1 1 d .
H27A H -0.1105 0.7775 0.1864 0.068 Uiso 1 1 calc R
C28 C 0.0615(6) 0.7190(2) 0.1675(2) 0.0550(11) Uani 1 1 d .
H28A H 0.0324 0.6831 0.1958 0.066 Uiso 1 1 calc R
C29 C -0.0655(6) 0.8908(2) 0.1153(2) 0.0503(10) Uani 1 1 d .
C30 C -0.2145(5) 0.8993(2) 0.1347(2) 0.0530(11) Uani 1 1 d .
H30A H -0.2651 0.8651 0.1537 0.064 Uiso 1 1 calc R
C31 C -0.2897(6) 0.9586(2) 0.1261(2) 0.0538(11) Uani 1 1 d .
C32 C -0.2087(6) 1.0062(2) 0.0991(2) 0.0547(11) Uani 1 1 d .
H32A H -0.2576 1.0474 0.0910 0.066 Uiso 1 1 calc R
C33 C -0.0566(6) 0.9941(2) 0.0838(2) 0.0519(11) Uani 1 1 d .
C34 C 0.2773(6) 1.0751(2) 0.0180(2) 0.0563(12) Uani 1 1 d .
H34A H 0.3783 1.0647 0.0053 0.068 Uiso 1 1 calc R
C35 C 0.1839(6) 1.0306(2) 0.0368(2) 0.0523(11) Uani 1 1 d .
H35A H 0.2192 0.9912 0.0348 0.063 Uiso 1 1 calc R
C36 C 0.0407(6) 1.0426(2) 0.0585(2) 0.0524(11) Uani 1 1 d .
C37 C -0.0089(5) 1.1045(2) 0.0620(3) 0.0613(15) Uani 1 1 d .
H37A H -0.1018 1.1149 0.0800 0.074 Uiso 1 1 calc R
C38 C 0.0892(6) 1.1445(2) 0.0375(3) 0.0687(15) Uani 1 1 d .
H38A H 0.0543 1.1858 0.0343 0.082 Uiso 1 1 calc R
C39 C -0.4512(6) 0.9688(2) 0.1466(2) 0.0583(12) Uani 1 1 d .
C40 C -0.5480(6) 0.9267(2) 0.1530(2) 0.0558(12) Uani 1 1 d .
H40A H -0.5128 0.8916 0.1430 0.067 Uiso 1 1 calc R
C41 C -0.6965(6) 0.9351(3) 0.1740(3) 0.0639(13) Uani 1 1 d .
H41A H -0.7618 0.9057 0.1782 0.077 Uiso 1 1 calc R
C42 C -0.7493(6) 0.9861(3) 0.1886(2) 0.0637(13) Uani 1 1 d .
C43 C -0.6532(7) 1.0281(3) 0.1820(3) 0.0739(16) Uani 1 1 d .
H43A H -0.6890 1.0634 0.1917 0.089 Uiso 1 1 calc R
C44 C -0.5054(7) 1.0200(3) 0.1614(3) 0.0707(15) Uani 1 1 d .
H44A H -0.4405 1.0496 0.1573 0.085 Uiso 1 1 calc R
C45 C -0.9043(7) 0.9952(3) 0.2110(3) 0.0756(16) Uani 1 1 d .
N7 N 0.2393(4) 1.27160(18) -0.00478(17) 0.0488(9) Uani 1 1 d .
N8 N -0.0607(5) 1.42495(19) 0.07215(18) 0.0517(9) Uani 1 1 d .
N9 N -0.0847(5) 1.4821(2) 0.24841(17) 0.0536(9) Uani 1 1 d .
C46 C -1.0293(9) 1.0025(4) 0.2280(4) 0.104(3) Uani 1 1 d .
H46 H -1.1313 1.0084 0.2418 0.125 Uiso 1 1 calc R
C47 C 0.2461(8) 1.2859(3) 0.0428(3) 0.0724(17) Uani 1 1 d .
H47A H 0.3243 1.2630 0.0712 0.087 Uiso 1 1 calc R
C48 C 0.1448(7) 1.3321(3) 0.0523(3) 0.0725(16) Uani 1 1 d .
H48A H 0.1483 1.3385 0.0880 0.087 Uiso 1 1 calc R
C49 C 0.0382(6) 1.3692(2) 0.0101(2) 0.0517(11) Uani 1 1 d .
C50 C 0.0399(8) 1.3579(3) -0.0403(3) 0.0728(17) Uani 1 1 d .
H50A H -0.0277 1.3839 -0.0715 0.087 Uiso 1 1 calc R
C51 C 0.1395(7) 1.3089(3) -0.0461(2) 0.0655(14) Uani 1 1 d .
H51A H 0.1367 1.3014 -0.0814 0.079 Uiso 1 1 calc R
C52 C -0.0707(6) 1.4212(2) 0.0191(2) 0.0513(11) Uani 1 1 d .
C53 C -0.1729(6) 1.4611(2) -0.0233(2) 0.0525(11) Uani 1 1 d .
H53A H -0.1758 1.4563 -0.0599 0.063 Uiso 1 1 calc R
C54 C -0.2722(5) 1.5086(2) -0.0134(2) 0.0487(10) Uani 1 1 d .
C55 C -0.2618(6) 1.5120(2) 0.0421(2) 0.0522(11) Uani 1 1 d .
H55A H -0.3286 1.5429 0.0517 0.063 Uiso 1 1 calc R
C56 C -0.1552(5) 1.4708(2) 0.0827(2) 0.0496(10) Uani 1 1 d .
C57 C -0.0107(8) 1.4349(3) 0.2335(2) 0.0676(15) Uani 1 1 d .
H57A H 0.0574 1.4032 0.2611 0.081 Uiso 1 1 calc R
C58 C -0.0299(7) 1.4309(3) 0.1804(3) 0.0695(15) Uani 1 1 d .
H58A H 0.0309 1.3988 0.1706 0.083 Uiso 1 1 calc R
C59 C -0.1369(6) 1.4733(2) 0.1408(2) 0.0551(11) Uani 1 1 d .
C60 C -0.2191(6) 1.5199(3) 0.1579(2) 0.0644(14) Uani 1 1 d .
H60A H -0.2965 1.5496 0.1329 0.077 Uiso 1 1 calc R
C61 C -0.1875(6) 1.5228(3) 0.2110(2) 0.0618(13) Uani 1 1 d .
H61A H -0.2425 1.5557 0.2211 0.074 Uiso 1 1 calc R
C62 C -0.3830(6) 1.5527(2) -0.0584(2) 0.0522(11) Uani 1 1 d .
C63 C -0.3929(8) 1.5479(3) -0.1120(3) 0.0779(18) Uani 1 1 d .
H63A H -0.3265 1.5160 -0.1202 0.093 Uiso 1 1 calc R
C64 C -0.4969(10) 1.5882(3) -0.1541(3) 0.090(2) Uani 1 1 d .
H64A H -0.5011 1.5836 -0.1906 0.108 Uiso 1 1 calc R
C65 C -0.5936(7) 1.6346(3) -0.1438(3) 0.0754(17) Uani 1 1 d .
C67 C -0.4866(7) 1.5984(3) -0.0477(3) 0.0706(15) Uani 1 1 d .
H67A H -0.4870 1.6018 -0.0105 0.085 Uiso 1 1 calc R
C66 C -0.5893(8) 1.6390(3) -0.0901(3) 0.0762(17) Uani 1 1 d .
H66A H -0.6580 1.6704 -0.0819 0.091 Uiso 1 1 calc R
C68 C -0.7062(10) 1.6763(4) -0.1870(4) 0.101(3) Uani 1 1 d .
C69 C -0.7987(15) 1.7094(5) -0.2217(6) 0.155(5) Uani 1 1 d .
H69 H -0.8737 1.7362 -0.2497 0.186 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N9 Zn1 N1 103.70(17) 2_576 .
N9 Zn1 Cl1 112.03(13) 2_576 .
N1 Zn1 Cl1 105.16(14) . .
N9 Zn1 Cl2 108.15(13) 2_576 .
N1 Zn1 Cl2 108.31(13) . .
Cl1 Zn1 Cl2 118.39(7) . .
N4 Zn2 N3 99.78(16) . .
N4 Zn2 Cl3 109.79(12) . .
N3 Zn2 Cl3 105.27(13) . .
N4 Zn2 Cl4 105.84(12) . .
N3 Zn2 Cl4 112.78(13) . .
Cl3 Zn2 Cl4 121.30(5) . .
N7 Zn3 N6 101.06(16) . .
N7 Zn3 Cl6 110.07(12) . .
N6 Zn3 Cl6 107.70(13) . .
N7 Zn3 Cl5 111.27(12) . .
N6 Zn3 Cl5 105.03(13) . .
Cl6 Zn3 Cl5 119.82(7) . .
C1 N1 C5 117.3(5) . .
C1 N1 Zn1 123.3(3) . .
C5 N1 Zn1 119.5(4) . .
C10 N2 C6 117.5(4) . .
C15 N3 C11 118.2(4) . .
C15 N3 Zn2 120.8(3) . .
C11 N3 Zn2 120.4(4) . .
N1 C1 C2 124.9(5) . .
N1 C1 H1A 117.5 . .
C2 C1 H1A 117.5 . .
C1 C2 C3 116.8(5) . .
C1 C2 H2A 121.6 . .
C3 C2 H2A 121.6 . .
C4 C3 C2 118.2(5) . .
C4 C3 C6 121.3(4) . .
C2 C3 C6 120.5(5) . .
C5 C4 C3 121.0(5) . .
C5 C4 H4A 119.5 . .
C3 C4 H4A 119.5 . .
N1 C5 C4 121.8(5) . .
N1 C5 H5A 119.1 . .
C4 C5 H5A 119.1 . .
N2 C6 C7 122.8(5) . .
N2 C6 C3 114.2(4) . .
C7 C6 C3 122.9(4) . .
C6 C7 C8 120.5(5) . .
C6 C7 H7A 119.8 . .
C8 C7 H7A 119.8 . .
C7 C8 C9 116.5(5) . .
C7 C8 C16 122.9(5) . .
C9 C8 C16 120.7(5) . .
C10 C9 C8 119.4(5) . .
C10 C9 H9A 120.3 . .
C8 C9 H9A 120.3 . .
N2 C10 C9 123.2(4) . .
N2 C10 C13 116.3(4) . .
C9 C10 C13 120.5(4) . .
N3 C11 C12 122.4(5) . .
N3 C11 H11A 118.8 . .
C12 C11 H11A 118.8 . .
C13 C12 C11 119.9(5) . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 C13 C14 117.4(4) . .
C12 C13 C10 120.0(5) . .
C14 C13 C10 122.6(5) . .
C15 C14 C13 120.0(5) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
N3 C15 C14 122.0(5) . .
N3 C15 H15A 119.0 . .
C14 C15 H15A 119.0 . .
C21 C16 C17 118.1(5) . .
C21 C16 C8 121.5(5) . .
C17 C16 C8 120.4(5) . .
C16 C17 C18 120.7(6) . .
C16 C17 H17A 119.6 . .
C18 C17 H17A 119.6 . .
C19 C18 C17 120.3(6) . .
C19 C18 H18A 119.8 . .
C17 C18 H18A 119.8 . .
C20 C19 C18 118.7(6) . .
C20 C19 C22 122.0(7) . .
C18 C19 C22 119.3(7) . .
C19 C20 C21 121.4(6) . .
C19 C20 H20A 119.3 . .
C21 C20 H20A 119.3 . .
C20 C21 C16 120.7(5) . .
C20 C21 H21A 119.6 . .
C16 C21 H21A 119.6 . .
C23 C22 C19 177.9(10) . .
C22 C23 H23 180.0 . .
C28 N4 C24 117.3(4) . .
C28 N4 Zn2 121.3(3) . .
C24 N4 Zn2 121.1(3) . .
C29 N5 C33 118.1(4) . .
C34 N6 C38 116.7(5) . .
C34 N6 Zn3 120.5(4) . .
C38 N6 Zn3 122.8(3) . .
N4 C24 C25 123.4(5) . .
N4 C24 H24A 118.3 . .
C25 C24 H24A 118.3 . .
C24 C25 C26 119.2(5) . .
C24 C25 H25A 120.4 . .
C26 C25 H25A 120.4 . .
C27 C26 C25 117.6(4) . .
C27 C26 C29 123.1(4) . .
C25 C26 C29 119.4(4) . .
C28 C27 C26 119.6(5) . .
C28 C27 H27A 120.2 . .
C26 C27 H27A 120.2 . .
N4 C28 C27 122.8(5) . .
N4 C28 H28A 118.6 . .
C27 C28 H28A 118.6 . .
N5 C29 C30 122.9(4) . .
N5 C29 C26 116.2(4) . .
C30 C29 C26 120.9(4) . .
C29 C30 C31 119.2(5) . .
C29 C30 H30A 120.4 . .
C31 C30 H30A 120.4 . .
C32 C31 C30 117.5(5) . .
C32 C31 C39 122.5(4) . .
C30 C31 C39 120.0(5) . .
C31 C32 C33 120.3(4) . .
C31 C32 H32A 119.9 . .
C33 C32 H32A 119.9 . .
N5 C33 C32 121.8(4) . .
N5 C33 C36 115.1(4) . .
C32 C33 C36 123.2(4) . .
N6 C34 C35 122.5(5) . .
N6 C34 H34A 118.7 . .
C35 C34 H34A 118.7 . .
C36 C35 C34 120.7(5) . .
C36 C35 H35A 119.6 . .
C34 C35 H35A 119.6 . .
C35 C36 C33 121.8(4) . .
C35 C36 C37 117.9(5) . .
C33 C36 C37 120.0(4) . .
C38 C37 C36 114.4(5) . .
C38 C37 H37A 122.8 . .
C36 C37 H37A 122.8 . .
N6 C38 C37 127.3(5) . .
N6 C38 H38A 116.3 . .
C37 C38 H38A 116.3 . .
C40 C39 C44 118.6(5) . .
C40 C39 C31 120.7(5) . .
C44 C39 C31 120.7(5) . .
C39 C40 C41 120.8(5) . .
C39 C40 H40A 119.6 . .
C41 C40 H40A 119.6 . .
C42 C41 C40 120.2(5) . .
C42 C41 H41A 119.9 . .
C40 C41 H41A 119.9 . .
C43 C42 C41 118.9(5) . .
C43 C42 C45 120.3(6) . .
C41 C42 C45 120.8(6) . .
C42 C43 C44 121.3(5) . .
C42 C43 H43A 119.4 . .
C44 C43 H43A 119.4 . .
C43 C44 C39 120.2(6) . .
C43 C44 H44A 119.9 . .
C39 C44 H44A 119.9 . .
C46 C45 C42 178.7(8) . .
C51 N7 C47 116.6(4) . .
C51 N7 Zn3 121.0(3) . .
C47 N7 Zn3 122.4(3) . .
C56 N8 C52 117.4(4) . .
C61 N9 C57 117.2(4) . .
C61 N9 Zn1 121.4(4) . 2_576
C57 N9 Zn1 120.6(3) . 2_576
C45 C46 H46 180.0 . .
N7 C47 C48 122.7(5) . .
N7 C47 H47A 118.7 . .
C48 C47 H47A 118.7 . .
C47 C48 C49 120.2(5) . .
C47 C48 H48A 119.9 . .
C49 C48 H48A 119.9 . .
C50 C49 C48 117.0(5) . .
C50 C49 C52 122.2(5) . .
C48 C49 C52 120.7(5) . .
C49 C50 C51 120.1(5) . .
C49 C50 H50A 119.9 . .
C51 C50 H50A 119.9 . .
N7 C51 C50 123.0(5) . .
N7 C51 H51A 118.5 . .
C50 C51 H51A 118.5 . .
N8 C52 C53 123.1(4) . .
N8 C52 C49 114.8(4) . .
C53 C52 C49 122.2(4) . .
C52 C53 C54 120.6(5) . .
C52 C53 H53A 119.7 . .
C54 C53 H53A 119.7 . .
C53 C54 C55 116.0(4) . .
C53 C54 C62 121.9(4) . .
C55 C54 C62 122.1(4) . .
C56 C55 C54 120.5(4) . .
C56 C55 H55A 119.7 . .
C54 C55 H55A 119.7 . .
N8 C56 C55 122.4(4) . .
N8 C56 C59 114.9(4) . .
C55 C56 C59 122.7(4) . .
N9 C57 C58 122.7(5) . .
N9 C57 H57A 118.7 . .
C58 C57 H57A 118.7 . .
C57 C58 C59 120.4(5) . .
C57 C58 H58A 119.8 . .
C59 C58 H58A 119.8 . .
C58 C59 C60 116.3(5) . .
C58 C59 C56 121.0(5) . .
C60 C59 C56 122.6(4) . .
C61 C60 C59 119.9(5) . .
C61 C60 H60A 120.0 . .
C59 C60 H60A 120.0 . .
N9 C61 C60 123.2(5) . .
N9 C61 H61A 118.4 . .
C60 C61 H61A 118.4 . .
C63 C62 C67 116.9(5) . .
C63 C62 C54 121.1(5) . .
C67 C62 C54 121.9(5) . .
C62 C63 C64 121.7(6) . .
C62 C63 H63A 119.2 . .
C64 C63 H63A 119.2 . .
C65 C64 C63 120.8(6) . .
C65 C64 H64A 119.6 . .
C63 C64 H64A 119.6 . .
C64 C65 C66 118.5(5) . .
C64 C65 C68 121.4(7) . .
C66 C65 C68 119.9(7) . .
C66 C67 C62 121.2(6) . .
C66 C67 H67A 119.4 . .
C62 C67 H67A 119.4 . .
C65 C66 C67 120.9(6) . .
C65 C66 H66A 119.6 . .
C67 C66 H66A 119.6 . .
C69 C68 C65 179.0(12) . .
C68 C69 H69 180.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N9 2.038(4) 2_576
Zn1 N1 2.053(4) .
Zn1 Cl1 2.2172(17) .
Zn1 Cl2 2.2228(17) .
Zn2 N4 2.040(4) .
Zn2 N3 2.047(4) .
Zn2 Cl3 2.2114(15) .
Zn2 Cl4 2.2125(15) .
Zn3 N7 2.024(4) .
Zn3 N6 2.060(4) .
Zn3 Cl6 2.2156(16) .
Zn3 Cl5 2.2196(16) .
N1 C1 1.340(7) .
N1 C5 1.360(6) .
N2 C10 1.337(6) .
N2 C6 1.349(6) .
N3 C15 1.335(7) .
N3 C11 1.345(6) .
C1 C2 1.365(7) .
C1 H1A 0.9500 .
C2 C3 1.433(7) .
C2 H2A 0.9500 .
C3 C4 1.367(7) .
C3 C6 1.505(7) .
C4 C5 1.364(7) .
C4 H4A 0.9500 .
C5 H5A 0.9500 .
C6 C7 1.380(7) .
C7 C8 1.391(7) .
C7 H7A 0.9500 .
C8 C9 1.410(7) .
C8 C16 1.473(7) .
C9 C10 1.389(7) .
C9 H9A 0.9500 .
C10 C13 1.489(6) .
C11 C12 1.381(7) .
C11 H11A 0.9500 .
C12 C13 1.370(7) .
C12 H12A 0.9500 .
C13 C14 1.398(7) .
C14 C15 1.378(7) .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
C16 C21 1.388(8) .
C16 C17 1.398(8) .
C17 C18 1.399(9) .
C17 H17A 0.9500 .
C18 C19 1.383(10) .
C18 H18A 0.9500 .
C19 C20 1.381(9) .
C19 C22 1.437(9) .
C20 C21 1.383(8) .
C20 H20A 0.9500 .
C21 H21A 0.9500 .
C22 C23 1.162(10) .
C23 H23 0.9500 .
N4 C28 1.335(6) .
N4 C24 1.349(6) .
N5 C29 1.337(6) .
N5 C33 1.342(6) .
N6 C34 1.341(6) .
N6 C38 1.349(7) .
C24 C25 1.355(7) .
C24 H24A 0.9500 .
C25 C26 1.399(7) .
C25 H25A 0.9500 .
C26 C27 1.379(7) .
C26 C29 1.494(6) .
C27 C28 1.376(7) .
C27 H27A 0.9500 .
C28 H28A 0.9500 .
C29 C30 1.381(7) .
C30 C31 1.391(7) .
C30 H30A 0.9500 .
C31 C32 1.380(7) .
C31 C39 1.495(7) .
C32 C33 1.384(7) .
C32 H32A 0.9500 .
C33 C36 1.484(7) .
C34 C35 1.380(7) .
C34 H34A 0.9500 .
C35 C36 1.369(7) .
C35 H35A 0.9500 .
C36 C37 1.488(7) .
C37 C38 1.349(7) .
C37 H37A 0.9500 .
C38 H38A 0.9500 .
C39 C40 1.380(8) .
C39 C44 1.391(8) .
C40 C41 1.391(7) .
C40 H40A 0.9500 .
C41 C42 1.384(9) .
C41 H41A 0.9500 .
C42 C43 1.372(9) .
C42 C45 1.457(8) .
C43 C44 1.381(8) .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
C45 C46 1.165(10) .
N7 C51 1.328(7) .
N7 C47 1.341(7) .
N8 C56 1.346(6) .
N8 C52 1.351(6) .
N9 C61 1.320(7) .
N9 C57 1.354(7) .
N9 Zn1 2.038(4) 2_576
C46 H46 0.9500 .
C47 C48 1.370(8) .
C47 H47A 0.9500 .
C48 C49 1.374(7) .
C48 H48A 0.9500 .
C49 C50 1.362(7) .
C49 C52 1.502(7) .
C50 C51 1.378(7) .
C50 H50A 0.9500 .
C51 H51A 0.9500 .
C52 C53 1.374(7) .
C53 C54 1.389(7) .
C53 H53A 0.9500 .
C54 C55 1.408(7) .
C54 C62 1.482(7) .
C55 C56 1.381(7) .
C55 H55A 0.9500 .
C56 C59 1.473(7) .
C57 C58 1.368(8) .
C57 H57A 0.9500 .
C58 C59 1.381(7) .
C58 H58A 0.9500 .
C59 C60 1.398(7) .
C60 C61 1.379(7) .
C60 H60A 0.9500 .
C61 H61A 0.9500 .
C62 C63 1.374(8) .
C62 C67 1.385(8) .
C63 C64 1.382(9) .
C63 H63A 0.9500 .
C64 C65 1.362(10) .
C64 H64A 0.9500 .
C65 C66 1.369(9) .
C65 C68 1.450(9) .
C67 C66 1.380(8) .
C67 H67A 0.9500 .
C66 H66A 0.9500 .
C68 C69 1.172(11) .
C69 H69 0.9500 .
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 -0.047 0.000 0.500 1835 405 ' '
2 0.476 0.467 0.263 6 0 ' '
3 0.524 0.533 0.737 5 1 ' '
