#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:56:38 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/95/7239504.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_7239504
loop_
_publ_author_name
'Li, Yun-Wu'
'He, Kun-Huan'
'Bu, Xian-He'
_publ_section_title
;
 Bottom-up assembly of a porous MOF based on nanosized nonanuclear zinc
 precursors for highly selective gas adsorption
;
_journal_issue                   13
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              4186
_journal_paper_doi               10.1039/c3ta01322g
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C128 H114 Cl2 N42 O8 Zn9'
_chemical_formula_weight         3027.84
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 117.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   48.197(10)
_cell_length_b                   17.145(3)
_cell_length_c                   27.248(5)
_cell_measurement_temperature    298(2)
_cell_volume                     19996(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ω
_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  0.1249
_diffrn_reflns_av_sigmaI/netI    0.1038
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            83704
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  0.8049
_exptl_absorpt_correction_T_min  0.7418
_exptl_absorpt_correction_type   'multi-scan(SADABS; Sheldrick,1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6176
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         17591
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.1141
_refine_ls_R_factor_gt           0.0647
_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)+(0.0885P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1609
_refine_ls_wR_factor_ref         0.1834
_reflns_number_gt                10795
_reflns_number_total             17591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ta01322g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        19995(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7239504
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.22270(12) 0.3518(3) 0.4085(2) 0.0345(13) Uani 1 1 d . . .
C2 C 0.23247(13) 0.2747(3) 0.4243(2) 0.0424(14) Uani 1 1 d . . .
H2 H 0.2536 0.2619 0.4419 0.051 Uiso 1 1 calc R . .
C3 C 0.20971(14) 0.2180(3) 0.4129(2) 0.0455(15) Uani 1 1 d . . .
C4 C 0.17687(14) 0.2380(3) 0.3833(2) 0.0443(15) Uani 1 1 d . . .
C5 C 0.16755(13) 0.3135(3) 0.3697(2) 0.0432(14) Uani 1 1 d . . .
H5 H 0.1465 0.3270 0.3520 0.052 Uiso 1 1 calc R . .
C6 C 0.19118(12) 0.3705(3) 0.3835(2) 0.0364(13) Uani 1 1 d . . .
C7 C 0.21972(17) 0.1345(3) 0.4321(3) 0.072(2) Uani 1 1 d . . .
H7A H 0.2195 0.1046 0.4022 0.108 Uiso 1 1 calc R . .
H7B H 0.2055 0.1117 0.4437 0.108 Uiso 1 1 calc R . .
H7C H 0.2404 0.1346 0.4625 0.108 Uiso 1 1 calc R . .
C8 C 0.15271(15) 0.1752(4) 0.3684(3) 0.073(2) Uani 1 1 d . . .
H8A H 0.1323 0.1976 0.3482 0.110 Uiso 1 1 calc R . .
H8B H 0.1544 0.1512 0.4015 0.110 Uiso 1 1 calc R . .
H8C H 0.1559 0.1367 0.3460 0.110 Uiso 1 1 calc R . .
C9 C 0.14414(12) 0.5965(4) 0.2355(2) 0.0493(16) Uani 1 1 d . . .
C10 C 0.11309(18) 0.5781(5) 0.2005(3) 0.090(2) Uani 1 1 d U . .
H10 H 0.1004 0.5538 0.2133 0.108 Uiso 1 1 calc R . .
C11 C 0.1022(2) 0.5981(5) 0.1453(4) 0.101(3) Uani 1 1 d U . .
C12 C 0.12124(19) 0.6376(5) 0.1261(3) 0.085(2) Uani 1 1 d U . .
C13 C 0.15163(14) 0.6550(4) 0.1607(2) 0.0615(19) Uani 1 1 d . . .
H13 H 0.1644 0.6796 0.1482 0.074 Uiso 1 1 calc R . .
C14 C 0.16259(12) 0.6336(3) 0.2162(2) 0.0442(15) Uani 1 1 d . . .
C15 C 0.0678(3) 0.5748(7) 0.1040(5) 0.167(5) Uani 1 1 d U . .
H15A H 0.0680 0.5367 0.0784 0.251 Uiso 1 1 calc R . .
H15B H 0.0565 0.6201 0.0842 0.251 Uiso 1 1 calc R . .
H15C H 0.0577 0.5532 0.1243 0.251 Uiso 1 1 calc R . .
C16 C 0.1081(2) 0.6580(6) 0.0643(4) 0.132(4) Uani 1 1 d U . .
H16A H 0.1234 0.6874 0.0587 0.198 Uiso 1 1 calc R . .
H16B H 0.0895 0.6885 0.0528 0.198 Uiso 1 1 calc R . .
H16C H 0.1034 0.6108 0.0431 0.198 Uiso 1 1 calc R . .
C17 C 0.27951(13) 0.5449(3) 0.2917(2) 0.0450(15) Uani 1 1 d . . .
C18 C 0.28947(13) 0.4843(3) 0.3281(2) 0.0417(14) Uani 1 1 d . . .
C19 C 0.30797(15) 0.4233(4) 0.3230(3) 0.0611(18) Uani 1 1 d . . .
H19 H 0.3144 0.3817 0.3476 0.073 Uiso 1 1 calc R . .
C20 C 0.31604(15) 0.4271(4) 0.2816(3) 0.0592(18) Uani 1 1 d . . .
C21 C 0.30731(15) 0.4919(4) 0.2457(3) 0.0599(18) Uani 1 1 d . . .
C22 C 0.28883(14) 0.5498(4) 0.2501(2) 0.0529(17) Uani 1 1 d . . .
H22 H 0.2826 0.5918 0.2258 0.063 Uiso 1 1 calc R . .
C23 C 0.3355(2) 0.3616(5) 0.2750(4) 0.103(3) Uani 1 1 d . . .
H23A H 0.3537 0.3833 0.2744 0.155 Uiso 1 1 calc R . .
H23B H 0.3232 0.3344 0.2411 0.155 Uiso 1 1 calc R . .
H23C H 0.3418 0.3260 0.3055 0.155 Uiso 1 1 calc R . .
C24 C 0.3176(2) 0.4965(5) 0.2003(3) 0.097(3) Uani 1 1 d . . .
H24A H 0.3124 0.5469 0.1830 0.145 Uiso 1 1 calc R . .
H24B H 0.3071 0.4568 0.1732 0.145 Uiso 1 1 calc R . .
H24C H 0.3398 0.4887 0.2162 0.145 Uiso 1 1 calc R . .
C25 C 0.31496(12) 0.5571(3) 0.5357(2) 0.0387(14) Uani 1 1 d . . .
C26 C 0.34396(13) 0.5210(4) 0.5698(3) 0.0526(17) Uani 1 1 d . . .
H26 H 0.3500 0.4751 0.5592 0.063 Uiso 1 1 calc R . .
C27 C 0.36296(13) 0.5571(4) 0.6196(3) 0.0576(18) Uani 1 1 d . . .
C28 C 0.35404(14) 0.6293(4) 0.6347(2) 0.0543(17) Uani 1 1 d . . .
C29 C 0.32548(13) 0.6623(4) 0.6008(2) 0.0487(16) Uani 1 1 d . . .
H29 H 0.3192 0.7078 0.6114 0.058 Uiso 1 1 calc R . .
C30 C 0.30590(11) 0.6266(3) 0.5499(2) 0.0373(13) Uani 1 1 d . . .
C31 C 0.39408(15) 0.5184(5) 0.6573(3) 0.101(3) Uani 1 1 d . . .
H31A H 0.3952 0.5091 0.6929 0.151 Uiso 1 1 calc R . .
H31B H 0.4109 0.5520 0.6613 0.151 Uiso 1 1 calc R . .
H31C H 0.3957 0.4697 0.6414 0.151 Uiso 1 1 calc R . .
C32 C 0.37596(16) 0.6702(5) 0.6882(3) 0.085(2) Uani 1 1 d . . .
H32A H 0.3650 0.7116 0.6955 0.127 Uiso 1 1 calc R . .
H32B H 0.3934 0.6915 0.6847 0.127 Uiso 1 1 calc R . .
H32C H 0.3834 0.6335 0.7181 0.127 Uiso 1 1 calc R . .
C33 C 0.16307(11) 0.6251(3) 0.4515(2) 0.0353(13) Uani 1 1 d . . .
C34 C 0.13913(13) 0.6013(4) 0.4637(3) 0.0522(17) Uani 1 1 d . . .
H34 H 0.1253 0.5621 0.4432 0.063 Uiso 1 1 calc R . .
C35 C 0.13642(14) 0.6366(4) 0.5063(3) 0.0650(19) Uani 1 1 d . . .
C36 C 0.15769(15) 0.6991(4) 0.5375(3) 0.0603(18) Uani 1 1 d . . .
C37 C 0.18070(13) 0.7225(3) 0.5247(2) 0.0470(15) Uani 1 1 d . . .
H37 H 0.1936 0.7642 0.5431 0.056 Uiso 1 1 calc R . .
C38 C 0.18442(12) 0.6821(3) 0.4832(2) 0.0360(13) Uani 1 1 d . . .
C39 C 0.11181(18) 0.6077(5) 0.5234(4) 0.109(3) Uani 1 1 d . . .
H39A H 0.0968 0.6482 0.5169 0.163 Uiso 1 1 calc R . .
H39B H 0.1219 0.5943 0.5619 0.163 Uiso 1 1 calc R . .
H39C H 0.1014 0.5626 0.5019 0.163 Uiso 1 1 calc R . .
C40 C 0.15414(19) 0.7366(5) 0.5837(3) 0.098(3) Uani 1 1 d . . .
H40A H 0.1730 0.7641 0.6071 0.146 Uiso 1 1 calc R . .
H40B H 0.1502 0.6972 0.6048 0.146 Uiso 1 1 calc R . .
H40C H 0.1369 0.7725 0.5689 0.146 Uiso 1 1 calc R . .
C41 C 0.25390(12) 0.8273(3) 0.3509(2) 0.0379(14) Uani 1 1 d . . .
C42 C 0.26541(13) 0.8799(3) 0.3246(2) 0.0491(16) Uani 1 1 d . . .
H42 H 0.2647 0.8684 0.2906 0.059 Uiso 1 1 calc R . .
C43 C 0.27768(14) 0.9488(3) 0.3517(3) 0.0538(17) Uani 1 1 d . . .
C44 C 0.27707(14) 0.9681(3) 0.4028(3) 0.0537(17) Uani 1 1 d . . .
C45 C 0.26449(13) 0.9174(3) 0.4263(2) 0.0476(15) Uani 1 1 d . . .
H45 H 0.2631 0.9311 0.4581 0.057 Uiso 1 1 calc R . .
C46 C 0.25362(12) 0.8435(3) 0.4007(2) 0.0382(13) Uani 1 1 d . . .
C47 C 0.29277(17) 1.0040(4) 0.3277(3) 0.084(2) Uani 1 1 d . . .
H47A H 0.2908 0.9832 0.2936 0.126 Uiso 1 1 calc R . .
H47B H 0.3145 1.0100 0.3534 0.126 Uiso 1 1 calc R . .
H47C H 0.2826 1.0538 0.3211 0.126 Uiso 1 1 calc R . .
C48 C 0.29248(17) 1.0423(4) 0.4335(3) 0.078(2) Uani 1 1 d . . .
H48A H 0.2928 1.0423 0.4690 0.117 Uiso 1 1 calc R . .
H48B H 0.2809 1.0866 0.4126 0.117 Uiso 1 1 calc R . .
H48C H 0.3135 1.0448 0.4385 0.117 Uiso 1 1 calc R . .
C49 C 0.33174(17) 0.3537(4) 0.4755(3) 0.0609(19) Uani 1 1 d . . .
C50 C 0.35617(14) 0.2930(4) 0.5068(2) 0.0483(16) Uani 1 1 d . . .
C51 C 0.34749(14) 0.2182(4) 0.5139(3) 0.0562(17) Uani 1 1 d . . .
H51 H 0.3264 0.2058 0.4991 0.067 Uiso 1 1 calc R . .
C52 C 0.36972(13) 0.1615(4) 0.5427(3) 0.0566(18) Uani 1 1 d . . .
H52 H 0.3636 0.1112 0.5461 0.068 Uiso 1 1 calc R . .
C53 C 0.40149(12) 0.1815(3) 0.5665(2) 0.0433(15) Uani 1 1 d . . .
C54 C 0.41032(13) 0.2564(3) 0.5620(2) 0.0530(17) Uani 1 1 d . . .
H54 H 0.4313 0.2703 0.5792 0.064 Uiso 1 1 calc R . .
C55 C 0.38780(14) 0.3108(4) 0.5317(3) 0.0586(18) Uani 1 1 d . . .
H55 H 0.3940 0.3609 0.5279 0.070 Uiso 1 1 calc R . .
C56 C 0.42499(12) 0.1208(3) 0.5954(2) 0.0437(15) Uani 1 1 d . . .
C57 C 0.46815(13) 0.0656(3) 0.6452(2) 0.0477(16) Uani 1 1 d . . .
C58 C 0.50133(12) 0.0463(4) 0.6846(2) 0.0481(16) Uani 1 1 d . . .
C59 C 0.51074(14) -0.0300(4) 0.6970(3) 0.065(2) Uani 1 1 d . . .
H59 H 0.4968 -0.0705 0.6795 0.078 Uiso 1 1 calc R . .
C60 C 0.54114(14) -0.0458(4) 0.7359(3) 0.069(2) Uani 1 1 d . . .
H60 H 0.5472 -0.0974 0.7454 0.083 Uiso 1 1 calc R . .
C61 C 0.56264(13) 0.0126(4) 0.7610(3) 0.0510(16) Uani 1 1 d . . .
C62 C 0.55290(14) 0.0888(4) 0.7467(3) 0.068(2) Uani 1 1 d . . .
H62 H 0.5672 0.1290 0.7628 0.081 Uiso 1 1 calc R . .
C63 C 0.52272(13) 0.1066(4) 0.7094(3) 0.0611(19) Uani 1 1 d . . .
H63 H 0.5166 0.1583 0.7007 0.073 Uiso 1 1 calc R . .
C64 C 0.59566(15) -0.0065(5) 0.8003(3) 0.0622(19) Uani 1 1 d . . .
Cl1 Cl 0.2370(4) 0.7363(14) 0.1973(8) 0.099(5) Uani 0.50 1 d P A 1
Cl3 Cl 0.2695(3) 0.7530(8) 0.2323(6) 0.117(4) Uani 0.20 1 d P A 1
Cl2 Cl 0.2262(7) 0.728(2) 0.1963(10) 0.103(8) Uani 0.30 1 d P A 1
N1 N 0.23916(9) 0.4191(2) 0.41446(18) 0.0375(11) Uani 1 1 d . . .
N2 N 0.21833(9) 0.4766(2) 0.39303(18) 0.0375(11) Uani 1 1 d . . .
N3 N 0.18904(9) 0.4495(2) 0.37404(18) 0.0388(11) Uani 1 1 d . . .
N4 N 0.16167(10) 0.5829(3) 0.29073(18) 0.0422(12) Uani 1 1 d . . .
N5 N 0.19033(10) 0.6091(2) 0.30472(17) 0.0368(11) Uani 1 1 d . . .
N6 N 0.19181(10) 0.6401(2) 0.26062(18) 0.0380(11) Uani 1 1 d . A .
N7 N 0.26112(10) 0.5917(3) 0.30483(19) 0.0410(12) Uani 1 1 d . A .
N8 N 0.26009(10) 0.5606(3) 0.34913(19) 0.0405(11) Uani 1 1 d . . .
N9 N 0.27723(11) 0.4951(3) 0.36382(19) 0.0469(12) Uani 1 1 d . . .
N10 N 0.29187(10) 0.5363(2) 0.48448(18) 0.0376(11) Uani 1 1 d . . .
N11 N 0.26965(9) 0.5918(2) 0.46830(17) 0.0342(11) Uani 1 1 d . . .
N12 N 0.27746(9) 0.6474(2) 0.50750(18) 0.0367(11) Uani 1 1 d . . .
N13 N 0.17261(9) 0.5963(2) 0.41542(18) 0.0354(11) Uani 1 1 d . . .
N14 N 0.19920(9) 0.6340(2) 0.42554(18) 0.0347(11) Uani 1 1 d . . .
N15 N 0.20696(9) 0.6858(2) 0.46564(18) 0.0358(11) Uani 1 1 d . . .
N16 N 0.24423(10) 0.7506(2) 0.33785(18) 0.0394(11) Uani 1 1 d . A .
N17 N 0.23944(9) 0.7233(2) 0.37986(17) 0.0318(10) Uani 1 1 d . . .
N18 N 0.24446(9) 0.7771(2) 0.41744(17) 0.0348(11) Uani 1 1 d . . .
N19 N 0.41799(11) 0.0461(3) 0.5894(2) 0.0667(17) Uani 1 1 d . . .
N20 N 0.44631(11) 0.0106(3) 0.6222(2) 0.0659(16) Uani 1 1 d . . .
N21 N 0.45545(10) 0.1345(3) 0.6292(2) 0.0513(13) Uani 1 1 d . . .
H21 H 0.4646 0.1791 0.6384 0.062 Uiso 1 1 calc R . .
O1 O 0.30381(10) 0.3389(3) 0.46220(19) 0.0654(13) Uani 1 1 d . . .
O2 O 0.34000(11) 0.4173(3) 0.4663(2) 0.0851(17) Uani 1 1 d . . .
O3 O 0.61626(10) 0.0449(3) 0.81305(19) 0.0733(14) Uani 1 1 d . . .
O4 O 0.60297(9) -0.0747(3) 0.8179(2) 0.0740(14) Uani 1 1 d . . .
Zn1 Zn 0.284817(14) 0.44236(4) 0.43527(3) 0.03956(19) Uani 1 1 d . . .
Zn2 Zn 0.153055(13) 0.52754(4) 0.34825(3) 0.03692(19) Uani 1 1 d . . .
Zn3 Zn 0.233394(15) 0.68484(4) 0.27035(3) 0.04028(19) Uani 1 1 d . . .
Zn4 Zn 0.229540(13) 0.60082(3) 0.38809(2) 0.03288(17) Uani 1 1 d . . .
Zn5 Zn 0.2500 0.7500 0.5000 0.0345(2) Uani 1 2 d S . .
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'
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
N1 C1 C6 107.9(4) . .
N1 C1 C2 131.6(5) . .
C6 C1 C2 120.4(5) . .
C3 C2 C1 118.1(5) . .
C3 C2 H2 120.9 . .
C1 C2 H2 120.9 . .
C2 C3 C4 120.5(5) . .
C2 C3 C7 119.2(6) . .
C4 C3 C7 120.3(5) . .
C5 C4 C3 120.9(5) . .
C5 C4 C8 119.3(5) . .
C3 C4 C8 119.7(5) . .
C4 C5 C6 117.3(5) . .
C4 C5 H5 121.3 . .
C6 C5 H5 121.3 . .
N3 C6 C1 106.9(4) . .
N3 C6 C5 130.5(5) . .
C1 C6 C5 122.5(5) . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N4 C9 C14 108.6(5) . .
N4 C9 C10 129.9(6) . .
C14 C9 C10 121.4(6) . .
C11 C10 C9 115.9(7) . .
C11 C10 H10 122.0 . .
C9 C10 H10 122.0 . .
C10 C11 C12 122.1(7) . .
C10 C11 C15 117.4(8) . .
C12 C11 C15 120.5(8) . .
C13 C12 C11 121.4(7) . .
C13 C12 C16 118.5(7) . .
C11 C12 C16 120.0(7) . .
C12 C13 C14 116.2(6) . .
C12 C13 H13 121.9 . .
C14 C13 H13 121.9 . .
N6 C14 C9 106.2(5) . .
N6 C14 C13 130.9(6) . .
C9 C14 C13 122.9(5) . .
C11 C15 H15A 109.5 . .
C11 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C11 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N7 C17 C18 108.2(5) . .
N7 C17 C22 131.9(6) . .
C18 C17 C22 119.9(6) . .
C17 C18 N9 107.0(5) . .
C17 C18 C19 121.1(6) . .
N9 C18 C19 131.8(6) . .
C20 C19 C18 118.7(6) . .
C20 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
C19 C20 C21 120.6(6) . .
C19 C20 C23 119.4(6) . .
C21 C20 C23 120.0(6) . .
C22 C21 C20 120.4(6) . .
C22 C21 C24 119.8(6) . .
C20 C21 C24 119.8(6) . .
C21 C22 C17 119.2(6) . .
C21 C22 H22 120.4 . .
C17 C22 H22 120.4 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N10 C25 C30 107.2(4) . .
N10 C25 C26 130.4(5) . .
C30 C25 C26 122.4(5) . .
C27 C26 C25 117.1(6) . .
C27 C26 H26 121.5 . .
C25 C26 H26 121.5 . .
C26 C27 C28 121.2(5) . .
C26 C27 C31 117.8(6) . .
C28 C27 C31 121.0(6) . .
C29 C28 C27 120.1(6) . .
C29 C28 C32 119.5(6) . .
C27 C28 C32 120.4(6) . .
C28 C29 C30 119.5(6) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
N12 C30 C25 108.0(5) . .
N12 C30 C29 132.4(5) . .
C25 C30 C29 119.6(5) . .
C27 C31 H31A 109.5 . .
C27 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C27 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C28 C32 H32A 109.5 . .
C28 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C28 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N13 C33 C38 107.8(4) . .
N13 C33 C34 131.0(5) . .
C38 C33 C34 120.8(5) . .
C35 C34 C33 118.8(5) . .
C35 C34 H34 120.6 . .
C33 C34 H34 120.6 . .
C34 C35 C36 120.4(6) . .
C34 C35 C39 120.0(6) . .
C36 C35 C39 119.6(6) . .
C37 C36 C35 120.2(6) . .
C37 C36 C40 120.7(6) . .
C35 C36 C40 119.1(6) . .
C36 C37 C38 118.6(5) . .
C36 C37 H37 120.7 . .
C38 C37 H37 120.7 . .
N15 C38 C33 107.0(5) . .
N15 C38 C37 132.1(5) . .
C33 C38 C37 120.9(5) . .
C35 C39 H39A 109.5 . .
C35 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C35 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C36 C40 H40A 109.5 . .
C36 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C36 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N16 C41 C46 106.7(5) . .
N16 C41 C42 129.6(5) . .
C46 C41 C42 123.4(5) . .
C43 C42 C41 116.5(6) . .
C43 C42 H42 121.7 . .
C41 C42 H42 121.7 . .
C42 C43 C44 121.3(5) . .
C42 C43 C47 118.7(6) . .
C44 C43 C47 120.0(6) . .
C45 C44 C43 120.9(5) . .
C45 C44 C48 118.8(6) . .
C43 C44 C48 120.1(6) . .
C44 C45 C46 118.4(6) . .
C44 C45 H45 120.8 . .
C46 C45 H45 120.8 . .
N18 C46 C41 107.9(5) . .
N18 C46 C45 132.7(5) . .
C41 C46 C45 119.2(5) . .
C43 C47 H47A 109.5 . .
C43 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C43 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C44 C48 H48A 109.5 . .
C44 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C44 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
O2 C49 O1 122.0(6) . .
O2 C49 C50 119.2(7) . .
O1 C49 C50 118.7(7) . .
O2 C49 Zn1 71.7(4) . .
O1 C49 Zn1 50.5(3) . .
C50 C49 Zn1 166.8(6) . .
C55 C50 C51 118.0(5) . .
C55 C50 C49 121.4(6) . .
C51 C50 C49 120.6(6) . .
C50 C51 C52 121.3(6) . .
C50 C51 H51 119.3 . .
C52 C51 H51 119.3 . .
C51 C52 C53 119.0(6) . .
C51 C52 H52 120.5 . .
C53 C52 H52 120.5 . .
C54 C53 C52 120.2(5) . .
C54 C53 C56 120.9(5) . .
C52 C53 C56 118.9(5) . .
C53 C54 C55 119.6(6) . .
C53 C54 H54 120.2 . .
C55 C54 H54 120.2 . .
C54 C55 C50 121.9(6) . .
C54 C55 H55 119.1 . .
C50 C55 H55 119.1 . .
N19 C56 N21 113.0(5) . .
N19 C56 C53 122.1(5) . .
N21 C56 C53 124.9(5) . .
N21 C57 N20 109.5(5) . .
N21 C57 C58 128.2(6) . .
N20 C57 C58 122.2(5) . .
C59 C58 C63 119.9(5) . .
C59 C58 C57 120.6(5) . .
C63 C58 C57 119.5(5) . .
C58 C59 C60 119.2(6) . .
C58 C59 H59 120.4 . .
C60 C59 H59 120.4 . .
C61 C60 C59 121.9(6) . .
C61 C60 H60 119.1 . .
C59 C60 H60 119.1 . .
C60 C61 C62 117.8(5) . .
C60 C61 C64 120.6(6) . .
C62 C61 C64 121.5(6) . .
C63 C62 C61 121.8(6) . .
C63 C62 H62 119.1 . .
C61 C62 H62 119.1 . .
C62 C63 C58 119.3(6) . .
C62 C63 H63 120.4 . .
C58 C63 H63 120.4 . .
O3 C64 O4 120.2(6) . .
O3 C64 C61 119.6(7) . .
O4 C64 C61 120.0(7) . .
O3 C64 Zn2 53.6(3) . 8_556
O4 C64 Zn2 67.3(3) . 8_556
C61 C64 Zn2 166.9(5) . 8_556
Cl2 Cl1 Cl3 147(5) . .
Cl2 Cl1 Zn3 58(4) . .
Cl3 Cl1 Zn3 89.7(10) . .
Cl1 Cl3 Cl2 8.8(14) . .
Cl1 Cl3 Zn3 57.7(8) . .
Cl2 Cl3 Zn3 49.1(8) . .
Cl1 Cl2 Cl3 25(4) . .
Cl1 Cl2 Zn3 109(5) . .
Cl3 Cl2 Zn3 85.6(10) . .
N2 N1 C1 107.0(4) . .
N2 N1 Zn1 118.3(3) . .
C1 N1 Zn1 133.7(3) . .
N1 N2 N3 111.0(4) . .
N1 N2 Zn4 125.5(3) . .
N3 N2 Zn4 123.5(3) . .
N2 N3 C6 107.1(4) . .
N2 N3 Zn2 118.8(3) . .
C6 N3 Zn2 133.5(3) . .
N5 N4 C9 107.0(4) . .
N5 N4 Zn2 119.4(3) . .
C9 N4 Zn2 133.5(4) . .
N4 N5 N6 110.6(4) . .
N4 N5 Zn4 124.2(3) . .
N6 N5 Zn4 125.2(3) . .
N5 N6 C14 107.5(4) . .
N5 N6 Zn3 118.9(3) . .
C14 N6 Zn3 133.6(4) . .
N8 N7 C17 107.5(4) . .
N8 N7 Zn3 116.3(3) . .
C17 N7 Zn3 135.8(4) . .
N7 N8 N9 109.2(4) . .
N7 N8 Zn4 126.7(3) . .
N9 N8 Zn4 123.7(3) . .
N8 N9 C18 108.1(4) . .
N8 N9 Zn1 118.4(4) . .
C18 N9 Zn1 132.9(4) . .
N11 N10 C25 107.5(4) . .
N11 N10 Zn1 118.7(3) . .
C25 N10 Zn1 133.7(4) . .
N10 N11 N12 110.5(4) . .
N10 N11 Zn4 126.2(3) . .
N12 N11 Zn4 123.0(3) . .
N11 N12 C30 106.9(4) . .
N11 N12 Zn5 124.5(3) . .
C30 N12 Zn5 128.6(4) . .
N14 N13 C33 106.5(4) . .
N14 N13 Zn2 118.2(3) . .
C33 N13 Zn2 134.5(3) . .
N15 N14 N13 111.9(4) . .
N15 N14 Zn4 124.0(3) . .
N13 N14 Zn4 123.5(3) . .
N14 N15 C38 106.7(4) . .
N14 N15 Zn5 123.7(3) . .
C38 N15 Zn5 129.2(3) . .
N17 N16 C41 106.2(4) . .
N17 N16 Zn3 120.5(3) . .
C41 N16 Zn3 133.0(4) . .
N18 N17 N16 112.0(4) . .
N18 N17 Zn4 124.3(3) . .
N16 N17 Zn4 123.3(3) . .
N17 N18 C46 107.2(4) . .
N17 N18 Zn5 122.9(3) . .
C46 N18 Zn5 127.7(4) . .
C56 N19 N20 103.2(5) . .
C57 N20 N19 108.9(5) . .
C57 N21 C56 105.4(5) . .
C57 N21 H21 127.3 . .
C56 N21 H21 127.3 . .
C49 O1 Zn1 100.3(4) . .
C49 O2 Zn1 79.8(4) . .
C64 O3 Zn2 96.4(4) . 8_556
C64 O4 Zn2 82.8(4) . 8_556
O1 Zn1 N10 124.11(18) . .
O1 Zn1 N9 127.4(2) . .
N10 Zn1 N9 100.56(18) . .
O1 Zn1 N1 100.57(18) . .
N10 Zn1 N1 99.84(17) . .
N9 Zn1 N1 97.20(19) . .
O1 Zn1 O2 57.72(17) . .
N10 Zn1 O2 94.99(17) . .
N9 Zn1 O2 95.65(19) . .
N1 Zn1 O2 158.21(17) . .
O1 Zn1 C49 29.2(2) . .
N10 Zn1 C49 110.4(2) . .
N9 Zn1 C49 114.7(2) . .
N1 Zn1 C49 129.8(2) . .
O2 Zn1 C49 28.58(19) . .
N13 Zn2 O3 137.55(19) . 8_455
N13 Zn2 N4 104.60(18) . .
O3 Zn2 N4 111.63(19) 8_455 .
N13 Zn2 N3 95.87(17) . .
O3 Zn2 N3 100.53(19) 8_455 .
N4 Zn2 N3 97.41(18) . .
N13 Zn2 O4 95.53(17) . 8_455
O3 Zn2 O4 59.84(18) 8_455 8_455
N4 Zn2 O4 96.38(18) . 8_455
N3 Zn2 O4 159.28(17) . 8_455
N13 Zn2 C64 120.5(2) . 8_455
O3 Zn2 C64 30.1(2) 8_455 8_455
N4 Zn2 C64 103.6(2) . 8_455
N3 Zn2 C64 130.6(2) . 8_455
O4 Zn2 C64 30.0(2) 8_455 8_455
N16 Zn3 N7 100.37(18) . .
N16 Zn3 Cl2 124.2(11) . .
N7 Zn3 Cl2 121.8(10) . .
N16 Zn3 N6 98.95(18) . .
N7 Zn3 N6 99.40(18) . .
Cl2 Zn3 N6 107.4(9) . .
N16 Zn3 Cl1 119.7(6) . .
N7 Zn3 Cl1 114.7(5) . .
Cl2 Zn3 Cl1 12.8(13) . .
N6 Zn3 Cl1 120.0(5) . .
N16 Zn3 Cl3 99.7(3) . .
N7 Zn3 Cl3 96.7(3) . .
Cl2 Zn3 Cl3 45.3(9) . .
N6 Zn3 Cl3 152.6(3) . .
Cl1 Zn3 Cl3 32.6(6) . .
N11 Zn4 N17 92.11(15) . .
N11 Zn4 N5 177.16(16) . .
N17 Zn4 N5 87.49(15) . .
N11 Zn4 N14 91.47(16) . .
N17 Zn4 N14 91.27(16) . .
N5 Zn4 N14 91.35(16) . .
N11 Zn4 N2 89.95(15) . .
N17 Zn4 N2 177.84(16) . .
N5 Zn4 N2 90.42(16) . .
N14 Zn4 N2 89.30(16) . .
N11 Zn4 N8 88.87(16) . .
N17 Zn4 N8 91.41(16) . .
N5 Zn4 N8 88.33(16) . .
N14 Zn4 N8 177.29(16) . .
N2 Zn4 N8 88.01(16) . .
N15 Zn5 N15 180.00(16) . 7_566
N15 Zn5 N12 92.93(16) . .
N15 Zn5 N12 87.07(16) 7_566 .
N15 Zn5 N12 87.07(16) . 7_566
N15 Zn5 N12 92.93(16) 7_566 7_566
N12 Zn5 N12 180.0(3) . 7_566
N15 Zn5 N18 91.36(16) . .
N15 Zn5 N18 88.64(16) 7_566 .
N12 Zn5 N18 92.86(16) . .
N12 Zn5 N18 87.14(16) 7_566 .
N15 Zn5 N18 88.64(16) . 7_566
N15 Zn5 N18 91.36(16) 7_566 7_566
N12 Zn5 N18 87.14(16) . 7_566
N12 Zn5 N18 92.86(16) 7_566 7_566
N18 Zn5 N18 180.0(2) . 7_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.367(6) .
C1 C6 1.387(7) .
C1 C2 1.403(7) .
C2 C3 1.389(7) .
C2 H2 0.9300 .
C3 C4 1.449(8) .
C3 C7 1.525(8) .
C4 C5 1.365(7) .
C4 C8 1.498(7) .
C5 C6 1.414(7) .
C5 H5 0.9300 .
C6 N3 1.373(6) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 N4 1.364(7) .
C9 C14 1.381(8) .
C9 C10 1.392(9) .
C10 C11 1.390(10) .
C10 H10 0.9300 .
C11 C12 1.419(10) .
C11 C15 1.570(12) .
C12 C13 1.361(9) .
C12 C16 1.542(11) .
C13 C14 1.400(8) .
C13 H13 0.9300 .
C14 N6 1.376(6) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 N7 1.361(7) .
C17 C18 1.362(7) .
C17 C22 1.400(8) .
C18 N9 1.364(7) .
C18 C19 1.421(8) .
C19 C20 1.352(9) .
C19 H19 0.9300 .
C20 C21 1.411(9) .
C20 C23 1.526(9) .
C21 C22 1.377(8) .
C21 C24 1.532(9) .
C22 H22 0.9300 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 N10 1.373(6) .
C25 C30 1.385(7) .
C25 C26 1.416(7) .
C26 C27 1.387(8) .
C26 H26 0.9300 .
C27 C28 1.431(9) .
C27 C31 1.526(8) .
C28 C29 1.378(8) .
C28 C32 1.522(8) .
C29 C30 1.408(7) .
C29 H29 0.9300 .
C30 N12 1.373(6) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 N13 1.356(6) .
C33 C38 1.394(7) .
C33 C34 1.400(7) .
C34 C35 1.369(8) .
C34 H34 0.9300 .
C35 C36 1.456(9) .
C35 C39 1.541(9) .
C36 C37 1.367(8) .
C36 C40 1.491(9) .
C37 C38 1.407(7) .
C37 H37 0.9300 .
C38 N15 1.375(6) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 N16 1.387(6) .
C41 C46 1.391(8) .
C41 C42 1.416(7) .
C42 C43 1.375(8) .
C42 H42 0.9300 .
C43 C44 1.445(9) .
C43 C47 1.511(8) .
C44 C45 1.374(8) .
C44 C48 1.517(8) .
C45 C46 1.425(7) .
C45 H45 0.9300 .
C46 N18 1.373(6) .
C47 H47A 0.9600 .
C47 H47B 0.9600 .
C47 H47C 0.9600 .
C48 H48A 0.9600 .
C48 H48B 0.9600 .
C48 H48C 0.9600 .
C49 O2 1.225(8) .
C49 O1 1.249(8) .
C49 C50 1.508(8) .
C49 Zn1 2.519(6) .
C50 C55 1.388(8) .
C50 C51 1.390(8) .
C51 C52 1.391(7) .
C51 H51 0.9300 .
C52 C53 1.403(7) .
C52 H52 0.9300 .
C53 C54 1.376(8) .
C53 C56 1.471(7) .
C54 C55 1.381(7) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 N19 1.315(7) .
C56 N21 1.348(6) .
C57 N21 1.311(7) .
C57 N20 1.334(7) .
C57 C58 1.497(7) .
C58 C59 1.375(8) .
C58 C63 1.395(8) .
C59 C60 1.384(8) .
C59 H59 0.9300 .
C60 C61 1.375(8) .
C60 H60 0.9300 .
C61 C62 1.382(8) .
C61 C64 1.490(8) .
C62 C63 1.372(8) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 O3 1.251(8) .
C64 O4 1.251(8) .
C64 Zn2 2.483(6) 8_556
Cl1 Cl2 0.53(5) .
Cl1 Cl3 1.44(2) .
Cl1 Zn3 2.256(18) .
Cl3 Cl2 1.90(3) .
Cl3 Zn3 2.669(14) .
Cl2 Zn3 2.02(2) .
N1 N2 1.335(5) .
N1 Zn1 2.043(4) .
N2 N3 1.344(5) .
N2 Zn4 2.217(4) .
N3 Zn2 2.043(4) .
N4 N5 1.331(5) .
N4 Zn2 2.032(4) .
N5 N6 1.346(6) .
N5 Zn4 2.192(4) .
N6 Zn3 2.046(4) .
N7 N8 1.341(6) .
N7 Zn3 2.016(4) .
N8 N9 1.342(6) .
N8 Zn4 2.282(5) .
N9 Zn1 2.022(5) .
N10 N11 1.346(5) .
N10 Zn1 2.022(4) .
N11 N12 1.350(6) .
N11 Zn4 2.157(4) .
N12 Zn5 2.154(4) .
N13 N14 1.346(5) .
N13 Zn2 2.010(4) .
N14 N15 1.322(5) .
N14 Zn4 2.208(4) .
N15 Zn5 2.146(4) .
N16 N17 1.351(6) .
N16 Zn3 2.010(4) .
N17 N18 1.315(5) .
N17 Zn4 2.188(4) .
N18 Zn5 2.190(4) .
N19 N20 1.383(6) .
N21 H21 0.8600 .
O1 Zn1 1.976(4) .
O2 Zn1 2.430(5) .
O3 Zn2 2.011(4) 8_556
O4 Zn2 2.308(4) 8_556
Zn2 O3 2.011(4) 8_455
Zn2 O4 2.308(4) 8_455
Zn2 C64 2.483(6) 8_455
Zn5 N15 2.146(4) 7_566
Zn5 N12 2.154(4) 7_566
Zn5 N18 2.190(4) 7_566
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 0.000 -0.001 -0.007 4094 49 ' '
2 0.500 0.470 0.139 4094 49 ' '
