#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:37:17 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230208 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/78/7057825.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_7057825
loop_
_publ_author_name
'Zhang, Tiexin'
'Shi, Yusheng'
'Zhang, Sen'
'Jia, Chen'
'He, Cheng'
'Duan, Chunying'
_publ_section_title
;
 Thiophene insertion for continuous modulation of the photoelectronic
 properties of triphenylamine-based metal--organic frameworks for
 photocatalytic sulfonylation--cyclisation of activated alkenes
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18448
_journal_paper_doi               10.1039/C8NJ04151B
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C64 H46 N4 O15 S4 Zn4'
_chemical_formula_sum            'C64 H46 N4 O15 S4 Zn4'
_chemical_formula_weight         1500.77
_chemical_name_systematic        Zn-BCTA
_chemical_properties_physical    Photo-sensitive
_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_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
_audit_update_record
;
2018-08-10 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 132.2510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.7017(17)
_cell_length_b                   54.218(3)
_cell_length_c                   23.843(2)
_cell_measurement_reflns_used    9309
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      23.8455
_cell_measurement_theta_min      2.2485
_cell_volume                     31292(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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      220(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0717
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            431251
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         431251
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6096
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Solvothermal method'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         27556
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0843P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                18664
_reflns_number_total             27556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj04151b2.cif
_cod_data_source_block           p
_cod_depositor_comments          'Adding full bibliography for 7057825.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7057825
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
Zn1 Zn 0.243691(12) 0.108318(6) 1.193022(17) 0.04245(10) Uani 1 1 d . . .
N1 N -0.21230(9) 0.20117(4) 0.69608(13) 0.0632(8) Uani 1 1 d . . .
S1 S 0.04692(3) 0.156353(15) 0.95688(4) 0.0554(2) Uani 1 1 d . . .
O1 O 0.28851(6) 0.12926(3) 1.18804(8) 0.0387(4) Uani 1 1 d . . .
C1 C 0.14148(11) 0.13087(6) 1.07147(16) 0.0464(7) Uani 1 1 d . . .
Zn2 Zn 0.336111(12) 0.148797(6) 1.278301(16) 0.04045(9) Uani 1 1 d . . .
S2 S 0.52913(3) 0.156501(14) 1.42653(4) 0.0536(2) Uani 1 1 d . . .
N2 N 0.27936(14) 0.04196(5) 0.67964(17) 0.0939(12) Uani 1 1 d . . .
O2 O 0.16444(7) 0.11393(4) 1.12062(12) 0.0654(6) Uani 1 1 d . . .
C2 C 0.08213(11) 0.13340(6) 1.02347(16) 0.0547(8) Uani 1 1 d U . .
Zn3 Zn 0.332432(12) 0.108595(6) 1.180283(17) 0.04189(10) Uani 1 1 d . . .
N3 N 0.37336(11) 0.19175(5) 1.13961(14) 0.0665(7) Uani 1 1 d . . .
S3 S 0.28224(3) 0.088602(15) 0.94362(4) 0.0592(2) Uani 1 1 d . . .
O3 O 0.16511(7) 0.14569(4) 1.06186(10) 0.0532(5) Uani 1 1 d . . .
C3 C 0.04658(14) 0.11961(8) 1.0203(2) 0.1026(15) Uani 1 1 d U . .
H3A H 0.0577 0.1060 1.0522 0.123 Uiso 1 1 calc R . .
Zn4 Zn 0.242319(12) 0.152042(6) 1.097042(17) 0.04139(10) Uani 1 1 d . A .
S4 S 0.28135(4) 0.093555(17) 1.42340(5) 0.0741(3) Uani 1 1 d . . .
N4 N 0.12928(12) 0.19443(8) 0.89944(16) 0.0996(12) Uani 1 1 d . . .
O4 O 0.33309(8) 0.18436(3) 1.27781(11) 0.0541(5) Uani 1 1 d . . .
C4 C -0.00955(13) 0.12734(8) 0.9645(2) 0.1118(17) Uani 1 1 d U . .
H4A H -0.0389 0.1194 0.9558 0.134 Uiso 1 1 calc R . .
O5 O 0.25168(8) 0.18270(4) 1.15889(11) 0.0594(5) Uani 1 1 d . . .
C5 C -0.01595(11) 0.14727(6) 0.92556(19) 0.0639(9) Uani 1 1 d U . .
O6 O 0.41348(7) 0.14365(4) 1.32720(10) 0.0561(5) Uani 1 1 d . . .
C6 C -0.06671(11) 0.16088(6) 0.86396(17) 0.0580(8) Uani 1 1 d . . .
O7 O 0.41159(7) 0.11607(4) 1.25492(11) 0.0529(5) Uani 1 1 d . . .
C7 C -0.11786(12) 0.15206(6) 0.83383(18) 0.0677(10) Uani 1 1 d . . .
H7A H -0.1201 0.1371 0.8517 0.081 Uiso 1 1 calc R . .
O8 O 0.30784(8) 0.10660(4) 1.07963(11) 0.0528(5) Uani 1 1 d . . .
C8 C -0.06507(12) 0.18282(6) 0.83652(18) 0.0663(9) Uani 1 1 d . . .
H8A H -0.0308 0.1891 0.8561 0.080 Uiso 1 1 calc R . .
O9 O 0.22691(8) 0.12474(4) 1.02213(10) 0.0586(5) Uani 1 1 d . . .
C9 C -0.16507(11) 0.16490(6) 0.77843(18) 0.0691(10) Uani 1 1 d . . .
H9A H -0.1994 0.1585 0.7581 0.083 Uiso 1 1 calc R . .
O10 O 0.26627(9) 0.10933(4) 1.29231(11) 0.0648(6) Uani 1 1 d . . .
C10 C -0.11220(12) 0.19566(6) 0.78145(18) 0.0653(9) Uani 1 1 d . . .
H10A H -0.1101 0.2105 0.7633 0.078 Uiso 1 1 calc R . .
O11 O 0.33147(9) 0.13895(4) 1.35324(11) 0.0652(6) Uani 1 1 d . . .
C11 C -0.16300(11) 0.18696(5) 0.75208(16) 0.0553(8) Uani 1 1 d . . .
O12 O 0.25045(8) 0.07365(4) 1.17951(12) 0.0624(6) Uani 1 1 d . . .
C12 C 0.29166(12) 0.19436(5) 1.21618(18) 0.0489(7) Uani 1 1 d . . .
O13 O 0.32490(9) 0.07342(4) 1.19273(13) 0.0656(6) Uani 1 1 d . . .
C13 C 0.29040(11) 0.22180(5) 1.21146(16) 0.0472(7) Uani 1 1 d . . .
O14 O 0.32063(7) 0.16294(4) 1.13227(11) 0.0570(5) Uani 1 1 d . . .
C14 C 0.25638(12) 0.23368(6) 1.14170(16) 0.0558(8) Uani 1 1 d . . .
H14A H 0.2336 0.2242 1.0971 0.067 Uiso 1 1 calc R . .
O15 O 0.20414(8) 0.17715(4) 1.00724(11) 0.0628(6) Uani 1 1 d . . .
C15 C 0.32358(12) 0.23619(6) 1.27598(17) 0.0594(8) Uani 1 1 d . . .
H15A H 0.3476 0.2287 1.3239 0.071 Uiso 1 1 calc R . .
C16 C 0.25535(11) 0.25874(6) 1.13674(16) 0.0563(8) Uani 1 1 d . . .
H16A H 0.2320 0.2663 1.0888 0.068 Uiso 1 1 calc R . .
C17 C 0.32168(12) 0.26157(6) 1.27044(17) 0.0632(9) Uani 1 1 d . . .
H17A H 0.3438 0.2712 1.3148 0.076 Uiso 1 1 calc R . .
C18 C 0.28769(10) 0.27313(5) 1.20042(16) 0.0540(8) Uani 1 1 d . . .
C19 C 0.43551(11) 0.13113(6) 1.30924(15) 0.0478(7) Uani 1 1 d . . .
C20 C 0.49553(11) 0.13480(5) 1.35586(15) 0.0491(7) Uani 1 1 d . . .
C21 C 0.53087(11) 0.12326(6) 1.35334(17) 0.0617(9) Uani 1 1 d . . .
H21A H 0.5204 0.1106 1.3189 0.074 Uiso 1 1 calc R . .
C22 C 0.58462(11) 0.13219(6) 1.40744(17) 0.0631(9) Uani 1 1 d . . .
H22A H 0.6139 0.1262 1.4124 0.076 Uiso 1 1 calc R . .
C23 C 0.59108(11) 0.15015(5) 1.45220(16) 0.0489(7) Uani 1 1 d . . .
C24 C 0.64158(10) 0.16361(5) 1.51451(15) 0.0492(7) Uani 1 1 d . . .
C25 C 0.69193(11) 0.15795(5) 1.53690(17) 0.0546(8) Uani 1 1 d . . .
H25A H 0.6937 0.1455 1.5112 0.065 Uiso 1 1 calc R . .
C26 C 0.64055(11) 0.18233(6) 1.55352(17) 0.0618(9) Uani 1 1 d . . .
H26A H 0.6069 0.1869 1.5393 0.074 Uiso 1 1 calc R . .
C27 C 0.73971(11) 0.17014(5) 1.59587(17) 0.0587(9) Uani 1 1 d . . .
H27A H 0.7733 0.1659 1.6097 0.070 Uiso 1 1 calc R . .
C28 C 0.68922(12) 0.19442(6) 1.61365(17) 0.0653(9) Uani 1 1 d . . .
H28A H 0.6881 0.2068 1.6401 0.078 Uiso 1 1 calc R . .
C29 C 0.73843(10) 0.18840(5) 1.63452(16) 0.0523(8) Uani 1 1 d . . .
C30 C 0.25885(12) 0.11293(5) 1.02137(16) 0.0447(7) Uani 1 1 d . . .
C31 C 0.24075(12) 0.10578(5) 0.94837(17) 0.0510(7) Uani 1 1 d . . .
C32 C 0.19277(13) 0.11200(6) 0.87770(17) 0.0615(9) Uani 1 1 d . . .
H32A H 0.1647 0.1215 0.8685 0.074 Uiso 1 1 calc R . .
C33 C 0.18994(15) 0.10281(7) 0.82066(19) 0.0750(10) Uani 1 1 d . . .
H33A H 0.1597 0.1056 0.7689 0.090 Uiso 1 1 calc R . .
C34 C 0.23530(15) 0.08942(6) 0.84705(18) 0.0609(8) Uani 1 1 d . . .
C35 C 0.24593(15) 0.07723(6) 0.80234(18) 0.0638(9) Uani 1 1 d U . .
C36 C 0.22055(17) 0.08480(6) 0.7310(2) 0.0854(12) Uani 1 1 d U . .
H36A H 0.1955 0.0980 0.7093 0.102 Uiso 1 1 calc R . .
C37 C 0.28206(18) 0.05795(7) 0.8327(2) 0.0848(12) Uani 1 1 d U . .
H37A H 0.2993 0.0524 0.8816 0.102 Uiso 1 1 calc R . .
C38 C 0.23097(18) 0.07331(7) 0.6899(2) 0.0914(13) Uani 1 1 d U . .
H38A H 0.2131 0.0789 0.6407 0.110 Uiso 1 1 calc R . .
C39 C 0.29413(19) 0.04620(7) 0.7932(2) 0.0934(13) Uani 1 1 d U . .
H39A H 0.3201 0.0333 0.8158 0.112 Uiso 1 1 calc R . .
C40 C 0.26722(18) 0.05382(6) 0.7202(2) 0.0778(11) Uani 1 1 d U . .
C41 C 0.30341(14) 0.12217(6) 1.34953(18) 0.0590(8) Uani 1 1 d . . .
C42 C 0.31446(14) 0.11742(6) 1.42033(19) 0.0668(9) Uani 1 1 d U . .
C43 C 0.3477(2) 0.12927(8) 1.4853(2) 0.1212(18) Uani 1 1 d U . .
H43A H 0.3689 0.1430 1.4942 0.145 Uiso 1 1 calc R . .
C44 C 0.3480(2) 0.11914(9) 1.5398(2) 0.136(2) Uani 1 1 d U . .
H44A H 0.3696 0.1256 1.5890 0.163 Uiso 1 1 calc R . .
C45 C 0.31507(18) 0.09951(7) 1.5159(2) 0.0866(12) Uani 1 1 d U . .
C46 C 0.30556(18) 0.08443(7) 1.5575(2) 0.0857(12) Uani 1 1 d U . .
C47 C 0.27791(19) 0.06198(7) 1.5300(2) 0.0994(14) Uani 1 1 d U . .
H47A H 0.2653 0.0559 1.4837 0.119 Uiso 1 1 calc R . .
C48 C 0.3232(2) 0.09229(7) 1.6259(2) 0.1064(15) Uani 1 1 d U . .
H48A H 0.3412 0.1076 1.6455 0.128 Uiso 1 1 calc R . .
C49 C 0.2687(2) 0.04846(7) 1.5696(2) 0.1017(14) Uani 1 1 d U . .
H49A H 0.2489 0.0336 1.5491 0.122 Uiso 1 1 calc R . .
C50 C 0.3155(2) 0.07853(7) 1.6658(2) 0.1032(15) Uani 1 1 d U . .
H50A H 0.3292 0.0842 1.7129 0.124 Uiso 1 1 calc R . .
C51 C 0.28772(19) 0.05634(6) 1.6379(2) 0.0862(12) Uani 1 1 d U . .
C52 C 0.28721(13) 0.06272(6) 1.18501(15) 0.0533(8) Uani 1 1 d . . .
C53 C 0.28530(13) 0.03540(6) 1.18285(16) 0.0566(8) Uani 1 1 d . . .
C54 C 0.32264(16) 0.02155(6) 1.1878(2) 0.0792(11) Uani 1 1 d . . .
H54A H 0.3504 0.0296 1.1928 0.095 Uiso 1 1 calc R . .
C55 C 0.24637(16) 0.02273(6) 1.1771(2) 0.0779(10) Uani 1 1 d . . .
H55A H 0.2199 0.0316 1.1733 0.093 Uiso 1 1 calc R . .
C56 C 0.32052(18) -0.00374(7) 1.1857(2) 0.0855(12) Uani 1 1 d . . .
H56A H 0.3462 -0.0128 1.1881 0.103 Uiso 1 1 calc R . .
C57 C 0.24484(18) -0.00243(6) 1.1767(2) 0.0851(12) Uani 1 1 d . . .
H57A H 0.2182 -0.0106 1.1739 0.102 Uiso 1 1 calc R . .
C58 C 0.28168(17) -0.01579(6) 1.18019(19) 0.0748(11) Uani 1 1 d . . .
C59 C 0.32662(13) 0.18168(7) 1.10917(17) 0.0636(9) Uani 1 1 d . . .
H59A H 0.2945 0.1893 1.0658 0.076 Uiso 1 1 calc R . .
C60 C 0.42454(15) 0.18153(8) 1.2061(2) 0.1036(14) Uani 1 1 d . . .
H60A H 0.4550 0.1915 1.2205 0.155 Uiso 1 1 calc R . .
H60B H 0.4284 0.1648 1.1956 0.155 Uiso 1 1 calc R . .
H60C H 0.4249 0.1813 1.2471 0.155 Uiso 1 1 calc R . .
C61 C 0.37748(17) 0.21311(8) 1.1066(2) 0.1094(15) Uani 1 1 d . . .
H61A H 0.4160 0.2178 1.1380 0.164 Uiso 1 1 calc R . .
H61B H 0.3569 0.2267 1.1037 0.164 Uiso 1 1 calc R . .
H61C H 0.3623 0.2090 1.0561 0.164 Uiso 1 1 calc R . .
C62 C 0.15505(14) 0.17623(7) 0.94995(19) 0.0771(11) Uani 1 1 d . A .
H62A H 0.1348 0.1621 0.9413 0.093 Uiso 1 1 calc R . .
C63 C 0.1591(2) 0.21647(9) 0.9105(2) 0.1290(18) Uani 1 1 d . A .
H63A H 0.1382 0.2309 0.9022 0.193 Uiso 1 1 calc R . .
H63B H 0.1643 0.2165 0.8749 0.193 Uiso 1 1 calc R . .
H63C H 0.1949 0.2167 0.9619 0.193 Uiso 1 1 calc R . .
C64A C 0.0711(3) 0.1983(2) 0.8407(4) 0.088(3) Uiso 0.619(19) 1 d P A 1
H64A H 0.0516 0.1847 0.8404 0.132 Uiso 0.619(19) 1 calc PR A 1
H64B H 0.0612 0.1990 0.7922 0.132 Uiso 0.619(19) 1 calc PR A 1
H64C H 0.0611 0.2136 0.8496 0.132 Uiso 0.619(19) 1 calc PR A 1
C64B C 0.0690(4) 0.1836(4) 0.8242(7) 0.089(5) Uiso 0.381(19) 1 d P A 2
H64D H 0.0724 0.1662 0.8186 0.133 Uiso 0.381(19) 1 calc PR A 2
H64E H 0.0565 0.1925 0.7796 0.133 Uiso 0.381(19) 1 calc PR A 2
H64F H 0.0425 0.1858 0.8298 0.133 Uiso 0.381(19) 1 calc PR A 2
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'
S S 0.1246 0.1234 '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 Zn1 O2 118.05(8) . .
O1 Zn1 O12 112.64(8) . .
O2 Zn1 O12 103.69(9) . .
O1 Zn1 O10 112.14(8) . .
O2 Zn1 O10 105.33(9) . .
O12 Zn1 O10 103.64(9) . .
O1 Zn1 Zn3 36.00(5) . .
O2 Zn1 Zn3 133.35(7) . .
O12 Zn1 Zn3 76.78(6) . .
O10 Zn1 Zn3 120.08(6) . .
O1 Zn1 Zn2 35.18(5) . .
O2 Zn1 Zn2 126.53(7) . .
O12 Zn1 Zn2 128.09(6) . .
O10 Zn1 Zn2 77.28(6) . .
Zn3 Zn1 Zn2 60.300(10) . .
C18 N1 C29 120.1(2) 8_455 1_454
C18 N1 C11 121.3(2) 8_455 .
C29 N1 C11 118.5(2) 1_454 .
C2 S1 C5 93.25(15) . .
Zn2 O1 Zn1 109.57(7) . .
Zn2 O1 Zn3 109.53(7) . .
Zn1 O1 Zn3 108.15(8) . .
Zn2 O1 Zn4 108.87(8) . .
Zn1 O1 Zn4 112.10(7) . .
Zn3 O1 Zn4 108.59(7) . .
O3 C1 O2 126.0(3) . .
O3 C1 C2 117.6(3) . .
O2 C1 C2 116.4(3) . .
O1 Zn2 O4 123.07(8) . .
O1 Zn2 O11 111.70(8) . .
O4 Zn2 O11 104.00(9) . .
O1 Zn2 O6 109.71(7) . .
O4 Zn2 O6 100.68(8) . .
O11 Zn2 O6 106.10(9) . .
O1 Zn2 Zn1 35.25(5) . .
O4 Zn2 Zn1 132.26(6) . .
O11 Zn2 Zn1 76.67(6) . .
O6 Zn2 Zn1 125.46(6) . .
O1 Zn2 Zn3 35.34(5) . .
O4 Zn2 Zn3 135.48(6) . .
O11 Zn2 Zn3 120.03(7) . .
O6 Zn2 Zn3 74.52(6) . .
Zn1 Zn2 Zn3 59.542(10) . .
C23 S2 C20 92.04(14) . .
C58 N2 C40 118.9(3) 6 .
C58 N2 C51 121.2(3) 6 1_554
C40 N2 C51 119.9(3) . 1_554
C1 O2 Zn1 122.95(18) . .
C3 C2 C1 129.8(3) . .
C3 C2 S1 109.6(2) . .
C1 C2 S1 120.5(2) . .
O1 Zn3 O8 115.61(7) . .
O1 Zn3 O7 114.05(8) . .
O8 Zn3 O7 109.17(8) . .
O1 Zn3 O13 111.82(8) . .
O8 Zn3 O13 98.13(9) . .
O7 Zn3 O13 106.62(9) . .
O1 Zn3 Zn1 35.86(5) . .
O8 Zn3 Zn1 118.57(6) . .
O7 Zn3 Zn1 131.39(6) . .
O13 Zn3 Zn1 76.21(6) . .
O1 Zn3 Zn2 35.13(5) . .
O8 Zn3 Zn2 136.94(6) . .
O7 Zn3 Zn2 79.28(6) . .
O13 Zn3 Zn2 120.40(7) . .
Zn1 Zn3 Zn2 60.158(10) . .
C59 N3 C60 121.2(3) . .
C59 N3 C61 122.5(3) . .
C60 N3 C61 116.2(3) . .
C34 S3 C31 92.37(16) . .
C1 O3 Zn4 140.37(18) . .
C2 C3 C4 114.3(3) . .
O1 Zn4 O3 99.16(7) . .
O1 Zn4 O15 172.63(7) . .
O3 Zn4 O15 88.17(8) . .
O1 Zn4 O5 94.51(7) . .
O3 Zn4 O5 88.78(8) . .
O15 Zn4 O5 84.79(8) . .
O1 Zn4 O9 93.49(8) . .
O3 Zn4 O9 90.47(8) . .
O15 Zn4 O9 87.22(8) . .
O5 Zn4 O9 171.99(8) . .
O1 Zn4 O14 85.16(7) . .
O3 Zn4 O14 173.73(8) . .
O15 Zn4 O14 87.48(8) . .
O5 Zn4 O14 86.34(8) . .
O9 Zn4 O14 93.82(8) . .
C45 S4 C42 91.98(17) . .
C62 N4 C64A 127.6(5) . .
C62 N4 C63 120.5(3) . .
C64A N4 C63 110.4(5) . .
C62 N4 C64B 106.8(7) . .
C64A N4 C64B 31.9(4) . .
C63 N4 C64B 131.3(6) . .
C12 O4 Zn2 116.38(18) . .
C5 C4 C3 112.7(3) . .
C12 O5 Zn4 135.70(18) . .
C4 C5 C6 129.6(3) . .
C4 C5 S1 110.1(2) . .
C6 C5 S1 120.3(2) . .
C19 O6 Zn2 132.70(18) . .
C8 C6 C7 118.0(3) . .
C8 C6 C5 121.9(3) . .
C7 C6 C5 120.1(3) . .
C19 O7 Zn3 126.50(19) . .
C9 C7 C6 120.7(3) . .
C30 O8 Zn3 120.10(18) . .
C10 C8 C6 121.2(3) . .
C30 O9 Zn4 130.91(18) . .
C7 C9 C11 120.9(3) . .
C41 O10 Zn1 129.2(2) . .
C8 C10 C11 120.6(3) . .
C41 O11 Zn2 129.3(2) . .
C9 C11 C10 118.5(3) . .
C9 C11 N1 121.4(3) . .
C10 C11 N1 120.1(3) . .
C52 O12 Zn1 129.9(2) . .
O5 C12 O4 124.4(3) . .
O5 C12 C13 117.7(3) . .
O4 C12 C13 117.9(3) . .
C52 O13 Zn3 129.3(2) . .
C15 C13 C14 117.9(3) . .
C15 C13 C12 121.2(3) . .
C14 C13 C12 120.8(3) . .
C59 O14 Zn4 123.5(2) . .
C16 C14 C13 121.3(3) . .
C62 O15 Zn4 123.1(2) . .
C17 C15 C13 120.4(3) . .
C14 C16 C18 121.1(3) . .
C15 C17 C18 121.0(3) . .
C16 C18 C17 118.3(3) . .
C16 C18 N1 121.6(3) . 8_556
C17 C18 N1 120.0(3) . 8_556
O6 C19 O7 126.7(3) . .
O6 C19 C20 116.5(3) . .
O7 C19 C20 116.8(3) . .
C21 C20 C19 130.3(3) . .
C21 C20 S2 111.1(2) . .
C19 C20 S2 118.7(2) . .
C20 C21 C22 112.5(3) . .
C23 C22 C21 114.3(3) . .
C22 C23 C24 128.9(3) . .
C22 C23 S2 110.1(2) . .
C24 C23 S2 121.0(2) . .
C25 C24 C26 117.5(2) . .
C25 C24 C23 121.1(3) . .
C26 C24 C23 121.4(2) . .
C27 C25 C24 121.8(3) . .
C24 C26 C28 120.3(3) . .
C29 C27 C25 120.4(3) . .
C29 C28 C26 120.8(3) . .
C28 C29 C27 119.2(3) . .
C28 C29 N1 119.7(3) . 1_656
C27 C29 N1 121.1(2) . 1_656
O9 C30 O8 125.4(3) . .
O9 C30 C31 119.0(3) . .
O8 C30 C31 115.6(3) . .
C32 C31 C30 127.8(3) . .
C32 C31 S3 111.0(2) . .
C30 C31 S3 121.2(2) . .
C31 C32 C33 112.6(3) . .
C34 C33 C32 113.7(3) . .
C33 C34 C35 127.8(3) . .
C33 C34 S3 110.4(2) . .
C35 C34 S3 121.8(3) . .
C36 C35 C37 118.4(3) . .
C36 C35 C34 121.6(3) . .
C37 C35 C34 119.9(3) . .
C35 C36 C38 121.1(4) . .
C35 C37 C39 121.9(3) . .
C40 C38 C36 120.6(3) . .
C40 C39 C37 118.9(4) . .
C38 C40 C39 119.0(3) . .
C38 C40 N2 121.8(3) . .
C39 C40 N2 119.2(4) . .
O11 C41 O10 127.2(3) . .
O11 C41 C42 115.9(3) . .
O10 C41 C42 116.9(3) . .
C43 C42 C41 128.9(3) . .
C43 C42 S4 111.3(3) . .
C41 C42 S4 119.8(3) . .
C42 C43 C44 112.6(4) . .
C45 C44 C43 114.5(4) . .
C44 C45 C46 129.1(3) . .
C44 C45 S4 109.6(3) . .
C46 C45 S4 121.4(3) . .
C48 C46 C47 116.8(3) . .
C48 C46 C45 120.9(3) . .
C47 C46 C45 122.3(3) . .
C49 C47 C46 121.0(3) . .
C50 C48 C46 122.0(4) . .
C51 C49 C47 121.1(4) . .
C48 C50 C51 121.0(3) . .
C49 C51 C50 118.2(3) . .
C49 C51 N2 120.9(3) . 1_556
C50 C51 N2 120.9(3) . 1_556
O13 C52 O12 124.6(3) . .
O13 C52 C53 118.7(3) . .
O12 C52 C53 116.7(3) . .
C54 C53 C55 116.6(3) . .
C54 C53 C52 122.1(3) . .
C55 C53 C52 121.3(3) . .
C53 C54 C56 121.7(3) . .
C57 C55 C53 122.0(3) . .
C58 C56 C54 120.4(3) . .
C58 C57 C55 120.4(4) . .
C56 C58 C57 118.9(3) . .
C56 C58 N2 121.6(3) . 6_556
C57 C58 N2 119.5(3) . 6_556
O14 C59 N3 125.5(3) . .
O15 C62 N4 122.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.9197(16) .
Zn1 O2 1.9423(18) .
Zn1 O12 1.945(2) .
Zn1 O10 1.950(2) .
Zn1 Zn3 3.1144(5) .
Zn1 Zn2 3.1339(4) .
N1 C18 1.398(4) 8_455
N1 C29 1.431(3) 1_454
N1 C11 1.442(3) .
S1 C2 1.714(3) .
S1 C5 1.721(3) .
O1 Zn2 1.9161(16) .
O1 Zn3 1.9262(16) .
O1 Zn4 2.0267(16) .
C1 O3 1.238(3) .
C1 O2 1.264(3) .
C1 C2 1.452(4) .
Zn2 O4 1.9301(18) .
Zn2 O11 1.966(2) .
Zn2 O6 1.9675(19) .
Zn2 Zn3 3.1383(5) .
S2 C23 1.712(3) .
S2 C20 1.715(3) .
N2 C58 1.420(4) 6
N2 C40 1.421(4) .
N2 C51 1.427(4) 1_554
C2 C3 1.341(4) .
Zn3 O8 1.9551(19) .
Zn3 O7 1.9588(18) .
Zn3 O13 1.971(2) .
N3 C59 1.292(4) .
N3 C60 1.433(4) .
N3 C61 1.457(4) .
S3 C34 1.705(3) .
S3 C31 1.711(3) .
O3 Zn4 2.0854(19) .
C3 C4 1.425(4) .
Zn4 O15 2.0980(19) .
Zn4 O5 2.103(2) .
Zn4 O9 2.1034(19) .
Zn4 O14 2.1725(19) .
S4 C45 1.707(3) .
S4 C42 1.720(3) .
N4 C62 1.331(4) .
N4 C64A 1.428(6) .
N4 C63 1.450(5) .
N4 C64B 1.640(14) .
O4 C12 1.270(3) .
C4 C5 1.346(4) .
O5 C12 1.254(3) .
C5 C6 1.476(4) .
O6 C19 1.256(3) .
C6 C8 1.376(4) .
C6 C7 1.388(4) .
O7 C19 1.262(3) .
C7 C9 1.367(4) .
O8 C30 1.273(3) .
C8 C10 1.365(4) .
O9 C30 1.236(3) .
C9 C11 1.374(4) .
O10 C41 1.262(4) .
C10 C11 1.381(4) .
O11 C41 1.252(4) .
O12 C52 1.265(3) .
C12 C13 1.490(4) .
O13 C52 1.259(3) .
C13 C15 1.381(4) .
C13 C14 1.390(4) .
O14 C59 1.232(4) .
C14 C16 1.362(4) .
O15 C62 1.223(3) .
C15 C17 1.380(4) .
C16 C18 1.369(4) .
C17 C18 1.386(4) .
C18 N1 1.398(4) 8_556
C19 C20 1.481(4) .
C20 C21 1.351(4) .
C21 C22 1.393(4) .
C22 C23 1.352(4) .
C23 C24 1.472(4) .
C24 C25 1.381(4) .
C24 C26 1.392(4) .
C25 C27 1.379(4) .
C26 C28 1.396(4) .
C27 C29 1.372(4) .
C28 C29 1.367(4) .
C29 N1 1.431(3) 1_656
C30 C31 1.465(4) .
C31 C32 1.364(4) .
C32 C33 1.392(4) .
C33 C34 1.367(4) .
C34 C35 1.480(4) .
C35 C36 1.361(4) .
C35 C37 1.365(5) .
C36 C38 1.384(5) .
C37 C39 1.397(4) .
C38 C40 1.376(5) .
C39 C40 1.384(5) .
C41 C42 1.492(4) .
C42 C43 1.314(5) .
C43 C44 1.404(5) .
C44 C45 1.340(5) .
C45 C46 1.471(5) .
C46 C48 1.381(4) .
C46 C47 1.390(5) .
C47 C49 1.380(5) .
C48 C50 1.360(5) .
C49 C51 1.364(5) .
C50 C51 1.379(5) .
C51 N2 1.427(4) 1_556
C52 C53 1.482(4) .
C53 C54 1.369(4) .
C53 C55 1.370(4) .
C54 C56 1.372(4) .
C55 C57 1.365(4) .
C56 C58 1.353(5) .
C57 C58 1.359(5) .
C58 N2 1.420(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
O2 Zn1 O1 Zn2 114.51(10) . .
O12 Zn1 O1 Zn2 -124.65(9) . .
O10 Zn1 O1 Zn2 -8.19(11) . .
Zn3 Zn1 O1 Zn2 -119.33(11) . .
O2 Zn1 O1 Zn3 -126.16(10) . .
O12 Zn1 O1 Zn3 -5.32(10) . .
O10 Zn1 O1 Zn3 111.14(9) . .
Zn2 Zn1 O1 Zn3 119.33(11) . .
O2 Zn1 O1 Zn4 -6.48(12) . .
O12 Zn1 O1 Zn4 114.36(9) . .
O10 Zn1 O1 Zn4 -129.18(9) . .
Zn3 Zn1 O1 Zn4 119.68(11) . .
Zn2 Zn1 O1 Zn4 -120.99(12) . .
Zn1 O1 Zn2 O4 -117.97(9) . .
Zn3 O1 Zn2 O4 123.55(9) . .
Zn4 O1 Zn2 O4 4.96(11) . .
Zn1 O1 Zn2 O11 6.76(11) . .
Zn3 O1 Zn2 O11 -111.72(10) . .
Zn4 O1 Zn2 O11 129.69(9) . .
Zn1 O1 Zn2 O6 124.12(9) . .
Zn3 O1 Zn2 O6 5.64(11) . .
Zn4 O1 Zn2 O6 -112.96(9) . .
Zn3 O1 Zn2 Zn1 -118.48(12) . .
Zn4 O1 Zn2 Zn1 122.93(11) . .
Zn1 O1 Zn2 Zn3 118.48(12) . .
Zn4 O1 Zn2 Zn3 -118.60(11) . .
O2 Zn1 Zn2 O1 -87.97(12) . .
O12 Zn1 Zn2 O1 74.74(12) . .
O10 Zn1 Zn2 O1 172.23(11) . .
Zn3 Zn1 Zn2 O1 36.15(8) . .
O1 Zn1 Zn2 O4 89.54(11) . .
O2 Zn1 Zn2 O4 1.56(11) . .
O12 Zn1 Zn2 O4 164.28(11) . .
O10 Zn1 Zn2 O4 -98.23(10) . .
Zn3 Zn1 Zn2 O4 125.69(8) . .
O1 Zn1 Zn2 O11 -173.54(11) . .
O2 Zn1 Zn2 O11 98.48(11) . .
O12 Zn1 Zn2 O11 -98.80(11) . .
O10 Zn1 Zn2 O11 -1.32(10) . .
Zn3 Zn1 Zn2 O11 -137.39(7) . .
O1 Zn1 Zn2 O6 -73.12(11) . .
O2 Zn1 Zn2 O6 -161.09(11) . .
O12 Zn1 Zn2 O6 1.63(11) . .
O10 Zn1 Zn2 O6 99.11(10) . .
Zn3 Zn1 Zn2 O6 -36.97(7) . .
O1 Zn1 Zn2 Zn3 -36.15(8) . .
O2 Zn1 Zn2 Zn3 -124.12(8) . .
O12 Zn1 Zn2 Zn3 38.59(8) . .
O10 Zn1 Zn2 Zn3 136.08(7) . .
O3 C1 O2 Zn1 0.9(4) . .
C2 C1 O2 Zn1 -177.4(2) . .
O1 Zn1 O2 C1 -1.0(3) . .
O12 Zn1 O2 C1 -126.3(2) . .
O10 Zn1 O2 C1 125.1(2) . .
Zn3 Zn1 O2 C1 -41.7(3) . .
Zn2 Zn1 O2 C1 39.8(3) . .
O3 C1 C2 C3 177.7(4) . .
O2 C1 C2 C3 -3.8(5) . .
O3 C1 C2 S1 -0.6(4) . .
O2 C1 C2 S1 177.9(2) . .
C5 S1 C2 C3 0.5(3) . .
C5 S1 C2 C1 179.2(3) . .
Zn2 O1 Zn3 O8 -136.63(8) . .
Zn1 O1 Zn3 O8 104.02(9) . .
Zn4 O1 Zn3 O8 -17.86(11) . .
Zn2 O1 Zn3 O7 -8.85(11) . .
Zn1 O1 Zn3 O7 -128.21(8) . .
Zn4 O1 Zn3 O7 109.92(9) . .
Zn2 O1 Zn3 O13 112.23(10) . .
Zn1 O1 Zn3 O13 -7.13(11) . .
Zn4 O1 Zn3 O13 -129.01(9) . .
Zn2 O1 Zn3 Zn1 119.36(11) . .
Zn4 O1 Zn3 Zn1 -121.87(11) . .
Zn1 O1 Zn3 Zn2 -119.36(11) . .
Zn4 O1 Zn3 Zn2 118.77(12) . .
O2 Zn1 Zn3 O1 78.50(12) . .
O12 Zn1 Zn3 O1 174.96(10) . .
O10 Zn1 Zn3 O1 -86.77(11) . .
Zn2 Zn1 Zn3 O1 -35.32(8) . .
O1 Zn1 Zn3 O8 -94.97(10) . .
O2 Zn1 Zn3 O8 -16.47(11) . .
O12 Zn1 Zn3 O8 79.99(9) . .
O10 Zn1 Zn3 O8 178.26(10) . .
Zn2 Zn1 Zn3 O8 -130.30(7) . .
O1 Zn1 Zn3 O7 73.02(11) . .
O2 Zn1 Zn3 O7 151.52(13) . .
O12 Zn1 Zn3 O7 -112.02(10) . .
O10 Zn1 Zn3 O7 -13.74(11) . .
Zn2 Zn1 Zn3 O7 37.70(8) . .
O1 Zn1 Zn3 O13 173.18(10) . .
O2 Zn1 Zn3 O13 -108.32(11) . .
O12 Zn1 Zn3 O13 -11.86(10) . .
O10 Zn1 Zn3 O13 86.41(10) . .
Zn2 Zn1 Zn3 O13 137.86(7) . .
O1 Zn1 Zn3 Zn2 35.32(7) . .
O2 Zn1 Zn3 Zn2 113.82(9) . .
O12 Zn1 Zn3 Zn2 -149.72(6) . .
O10 Zn1 Zn3 Zn2 -51.44(8) . .
O4 Zn2 Zn3 O1 -84.92(12) . .
O11 Zn2 Zn3 O1 85.59(11) . .
O6 Zn2 Zn3 O1 -174.49(11) . .
Zn1 Zn2 Zn3 O1 36.05(8) . .
O1 Zn2 Zn3 O8 65.11(12) . .
O4 Zn2 Zn3 O8 -19.81(12) . .
O11 Zn2 Zn3 O8 150.70(11) . .
O6 Zn2 Zn3 O8 -109.39(10) . .
Zn1 Zn2 Zn3 O8 101.16(8) . .
O1 Zn2 Zn3 O7 171.78(10) . .
O4 Zn2 Zn3 O7 86.86(10) . .
O11 Zn2 Zn3 O7 -102.63(10) . .
O6 Zn2 Zn3 O7 -2.71(9) . .
Zn1 Zn2 Zn3 O7 -152.16(6) . .
O1 Zn2 Zn3 O13 -85.12(11) . .
O4 Zn2 Zn3 O13 -170.04(11) . .
O11 Zn2 Zn3 O13 0.47(11) . .
O6 Zn2 Zn3 O13 100.38(10) . .
Zn1 Zn2 Zn3 O13 -49.07(7) . .
O1 Zn2 Zn3 Zn1 -36.05(8) . .
O4 Zn2 Zn3 Zn1 -120.97(8) . .
O11 Zn2 Zn3 Zn1 49.54(7) . .
O6 Zn2 Zn3 Zn1 149.45(6) . .
O2 C1 O3 Zn4 9.4(5) . .
C2 C1 O3 Zn4 -172.2(2) . .
C1 C2 C3 C4 -178.7(4) . .
S1 C2 C3 C4 -0.2(5) . .
Zn2 O1 Zn4 O3 -111.43(8) . .
Zn1 O1 Zn4 O3 9.97(10) . .
Zn3 O1 Zn4 O3 129.39(8) . .
Zn2 O1 Zn4 O15 62.3(6) . .
Zn1 O1 Zn4 O15 -176(8) . .
Zn3 O1 Zn4 O15 -56.9(6) . .
Zn2 O1 Zn4 O5 -21.94(9) . .
Zn1 O1 Zn4 O5 99.45(9) . .
Zn3 O1 Zn4 O5 -141.12(9) . .
Zn2 O1 Zn4 O9 157.54(8) . .
Zn1 O1 Zn4 O9 -81.07(9) . .
Zn3 O1 Zn4 O9 38.35(9) . .
Zn2 O1 Zn4 O14 63.99(8) . .
Zn1 O1 Zn4 O14 -174.62(9) . .
Zn3 O1 Zn4 O14 -55.19(9) . .
C1 O3 Zn4 O1 -15.2(3) . .
C1 O3 Zn4 O15 165.6(3) . .
C1 O3 Zn4 O5 -109.6(3) . .
C1 O3 Zn4 O9 78.4(3) . .
C1 O3 Zn4 O14 -148.4(6) . .
O1 Zn2 O4 C12 11.7(2) . .
O11 Zn2 O4 C12 -116.4(2) . .
O6 Zn2 O4 C12 133.9(2) . .
Zn1 Zn2 O4 C12 -31.8(2) . .
Zn3 Zn2 O4 C12 55.2(2) . .
C2 C3 C4 C5 -0.2(6) . .
O1 Zn4 O5 C12 55.4(3) . .
O3 Zn4 O5 C12 154.5(3) . .
O15 Zn4 O5 C12 -117.3(3) . .
O9 Zn4 O5 C12 -120.9(5) . .
O14 Zn4 O5 C12 -29.5(3) . .
C3 C4 C5 C6 -179.8(4) . .
C3 C4 C5 S1 0.6(5) . .
C2 S1 C5 C4 -0.6(3) . .
C2 S1 C5 C6 179.7(3) . .
O1 Zn2 O6 C19 2.5(3) . .
O4 Zn2 O6 C19 -128.6(3) . .
O11 Zn2 O6 C19 123.3(3) . .
Zn1 Zn2 O6 C19 38.4(3) . .
Zn3 Zn2 O6 C19 5.9(2) . .
C4 C5 C6 C8 171.8(4) . .
S1 C5 C6 C8 -8.7(5) . .
C4 C5 C6 C7 -5.9(6) . .
S1 C5 C6 C7 173.6(3) . .
O1 Zn3 O7 C19 6.4(3) . .
O8 Zn3 O7 C19 137.5(2) . .
O13 Zn3 O7 C19 -117.5(2) . .
Zn1 Zn3 O7 C19 -31.4(3) . .
Zn2 Zn3 O7 C19 1.3(2) . .
C8 C6 C7 C9 0.1(5) . .
C5 C6 C7 C9 177.9(3) . .
O1 Zn3 O8 C30 -18.2(2) . .
O7 Zn3 O8 C30 -148.3(2) . .
O13 Zn3 O8 C30 100.8(2) . .
Zn1 Zn3 O8 C30 22.2(2) . .
Zn2 Zn3 O8 C30 -53.5(2) . .
C7 C6 C8 C10 0.2(5) . .
C5 C6 C8 C10 -177.6(3) . .
O1 Zn4 O9 C30 -60.7(3) . .
O3 Zn4 O9 C30 -159.9(3) . .
O15 Zn4 O9 C30 111.9(3) . .
O5 Zn4 O9 C30 115.5(6) . .
O14 Zn4 O9 C30 24.7(3) . .
C6 C7 C9 C11 -1.0(6) . .
O1 Zn1 O10 C41 3.0(3) . .
O2 Zn1 O10 C41 -126.7(3) . .
O12 Zn1 O10 C41 124.7(3) . .
Zn3 Zn1 O10 C41 42.3(3) . .
Zn2 Zn1 O10 C41 -1.8(3) . .
C6 C8 C10 C11 0.5(5) . .
O1 Zn2 O11 C41 1.2(3) . .
O4 Zn2 O11 C41 136.0(3) . .
O6 Zn2 O11 C41 -118.3(3) . .
Zn1 Zn2 O11 C41 5.2(3) . .
Zn3 Zn2 O11 C41 -37.2(3) . .
C7 C9 C11 C10 1.6(5) . .
C7 C9 C11 N1 -177.2(3) . .
C8 C10 C11 C9 -1.3(5) . .
C8 C10 C11 N1 177.5(3) . .
C18 N1 C11 C9 140.3(3) 8_455 .
C29 N1 C11 C9 -40.8(4) 1_454 .
C18 N1 C11 C10 -38.5(4) 8_455 .
C29 N1 C11 C10 140.4(3) 1_454 .
O1 Zn1 O12 C52 17.6(3) . .
O2 Zn1 O12 C52 146.3(2) . .
O10 Zn1 O12 C52 -103.8(3) . .
Zn3 Zn1 O12 C52 14.4(2) . .
Zn2 Zn1 O12 C52 -19.4(3) . .
Zn4 O5 C12 O4 -47.2(4) . .
Zn4 O5 C12 C13 132.7(2) . .
Zn2 O4 C12 O5 5.3(4) . .
Zn2 O4 C12 C13 -174.65(19) . .
O1 Zn3 O13 C52 20.4(3) . .
O8 Zn3 O13 C52 -101.4(3) . .
O7 Zn3 O13 C52 145.7(3) . .
Zn1 Zn3 O13 C52 16.1(2) . .
Zn2 Zn3 O13 C52 58.6(3) . .
O5 C12 C13 C15 161.9(3) . .
O4 C12 C13 C15 -18.2(4) . .
O5 C12 C13 C14 -19.3(4) . .
O4 C12 C13 C14 160.7(3) . .
O1 Zn4 O14 C59 -164.1(3) . .
O3 Zn4 O14 C59 -30.3(8) . .
O15 Zn4 O14 C59 15.7(3) . .
O5 Zn4 O14 C59 -69.3(2) . .
O9 Zn4 O14 C59 102.7(3) . .
C15 C13 C14 C16 -0.4(5) . .
C12 C13 C14 C16 -179.3(3) . .
O1 Zn4 O15 C62 162.0(5) . .
O3 Zn4 O15 C62 -24.2(3) . .
O5 Zn4 O15 C62 -113.1(3) . .
O9 Zn4 O15 C62 66.4(3) . .
O14 Zn4 O15 C62 160.3(3) . .
C14 C13 C15 C17 1.4(5) . .
C12 C13 C15 C17 -179.8(3) . .
C13 C14 C16 C18 -0.2(5) . .
C13 C15 C17 C18 -1.7(5) . .
C14 C16 C18 C17 0.0(5) . .
C14 C16 C18 N1 178.9(3) . 8_556
C15 C17 C18 C16 1.0(5) . .
C15 C17 C18 N1 -178.0(3) . 8_556
Zn2 O6 C19 O7 -7.4(5) . .
Zn2 O6 C19 C20 171.43(18) . .
Zn3 O7 C19 O6 2.3(4) . .
Zn3 O7 C19 C20 -176.54(18) . .
O6 C19 C20 C21 175.9(3) . .
O7 C19 C20 C21 -5.1(5) . .
O6 C19 C20 S2 -3.1(4) . .
O7 C19 C20 S2 175.9(2) . .
C23 S2 C20 C21 0.5(3) . .
C23 S2 C20 C19 179.7(2) . .
C19 C20 C21 C22 180.0(3) . .
S2 C20 C21 C22 -1.0(4) . .
C20 C21 C22 C23 1.1(4) . .
C21 C22 C23 C24 180.0(3) . .
C21 C22 C23 S2 -0.6(4) . .
C20 S2 C23 C22 0.0(3) . .
C20 S2 C23 C24 179.5(3) . .
C22 C23 C24 C25 -2.8(5) . .
S2 C23 C24 C25 177.9(2) . .
C22 C23 C24 C26 177.8(3) . .
S2 C23 C24 C26 -1.5(4) . .
C26 C24 C25 C27 0.4(5) . .
C23 C24 C25 C27 -179.0(3) . .
C25 C24 C26 C28 -1.0(5) . .
C23 C24 C26 C28 178.4(3) . .
C24 C25 C27 C29 0.2(5) . .
C24 C26 C28 C29 1.0(5) . .
C26 C28 C29 C27 -0.4(5) . .
C26 C28 C29 N1 179.6(3) . 1_656
C25 C27 C29 C28 -0.3(5) . .
C25 C27 C29 N1 179.7(3) . 1_656
Zn4 O9 C30 O8 31.7(4) . .
Zn4 O9 C30 C31 -146.7(2) . .
Zn3 O8 C30 O9 14.3(4) . .
Zn3 O8 C30 C31 -167.21(18) . .
O9 C30 C31 C32 4.9(5) . .
O8 C30 C31 C32 -173.7(3) . .
O9 C30 C31 S3 -178.0(2) . .
O8 C30 C31 S3 3.4(4) . .
C34 S3 C31 C32 -0.5(2) . .
C34 S3 C31 C30 -178.1(2) . .
C30 C31 C32 C33 177.5(3) . .
S3 C31 C32 C33 0.2(4) . .
C31 C32 C33 C34 0.4(4) . .
C32 C33 C34 C35 -179.7(3) . .
C32 C33 C34 S3 -0.8(4) . .
C31 S3 C34 C33 0.8(3) . .
C31 S3 C34 C35 179.7(3) . .
C33 C34 C35 C36 23.3(6) . .
S3 C34 C35 C36 -155.4(3) . .
C33 C34 C35 C37 -156.9(4) . .
S3 C34 C35 C37 24.4(5) . .
C37 C35 C36 C38 0.0(6) . .
C34 C35 C36 C38 179.8(4) . .
C36 C35 C37 C39 1.0(6) . .
C34 C35 C37 C39 -178.8(4) . .
C35 C36 C38 C40 0.2(6) . .
C35 C37 C39 C40 -2.2(6) . .
C36 C38 C40 C39 -1.4(6) . .
C36 C38 C40 N2 -178.9(4) . .
C37 C39 C40 C38 2.4(6) . .
C37 C39 C40 N2 179.9(4) . .
C58 N2 C40 C38 -136.5(4) 6 .
C51 N2 C40 C38 42.1(6) 1_554 .
C58 N2 C40 C39 46.0(5) 6 .
C51 N2 C40 C39 -135.4(4) 1_554 .
Zn2 O11 C41 O10 -8.9(5) . .
Zn2 O11 C41 C42 172.7(2) . .
Zn1 O10 C41 O11 6.6(5) . .
Zn1 O10 C41 C42 -175.1(2) . .
O11 C41 C42 C43 3.9(6) . .
O10 C41 C42 C43 -174.7(4) . .
O11 C41 C42 S4 -176.0(2) . .
O10 C41 C42 S4 5.4(4) . .
C45 S4 C42 C43 -1.5(4) . .
C45 S4 C42 C41 178.4(3) . .
C41 C42 C43 C44 -178.9(4) . .
S4 C42 C43 C44 1.0(6) . .
C42 C43 C44 C45 0.2(8) . .
C43 C44 C45 C46 179.7(5) . .
C43 C44 C45 S4 -1.3(6) . .
C42 S4 C45 C44 1.6(4) . .
C42 S4 C45 C46 -179.4(4) . .
C44 C45 C46 C48 13.0(8) . .
S4 C45 C46 C48 -165.9(4) . .
C44 C45 C46 C47 -168.0(5) . .
S4 C45 C46 C47 13.1(6) . .
C48 C46 C47 C49 0.3(7) . .
C45 C46 C47 C49 -178.7(4) . .
C47 C46 C48 C50 1.7(7) . .
C45 C46 C48 C50 -179.2(5) . .
C46 C47 C49 C51 -1.9(7) . .
C46 C48 C50 C51 -2.2(8) . .
C47 C49 C51 C50 1.5(7) . .
C47 C49 C51 N2 -178.3(4) . 1_556
C48 C50 C51 C49 0.5(7) . .
C48 C50 C51 N2 -179.7(4) . 1_556
Zn3 O13 C52 O12 -12.5(4) . .
Zn3 O13 C52 C53 168.19(19) . .
Zn1 O12 C52 O13 -8.5(4) . .
Zn1 O12 C52 C53 170.90(19) . .
O13 C52 C53 C54 -1.0(5) . .
O12 C52 C53 C54 179.6(3) . .
O13 C52 C53 C55 177.8(3) . .
O12 C52 C53 C55 -1.6(4) . .
C55 C53 C54 C56 1.2(5) . .
C52 C53 C54 C56 -179.9(3) . .
C54 C53 C55 C57 0.3(5) . .
C52 C53 C55 C57 -178.6(3) . .
C53 C54 C56 C58 -1.4(6) . .
C53 C55 C57 C58 -1.6(6) . .
C54 C56 C58 C57 0.1(6) . .
C54 C56 C58 N2 -178.5(3) . 6_556
C55 C57 C58 C56 1.4(6) . .
C55 C57 C58 N2 -180.0(3) . 6_556
Zn4 O14 C59 N3 164.2(3) . .
C60 N3 C59 O14 -0.2(6) . .
C61 N3 C59 O14 176.3(3) . .
Zn4 O15 C62 N4 168.3(3) . .
C64A N4 C62 O15 -164.5(7) . .
C63 N4 C62 O15 0.3(6) . .
C64B N4 C62 O15 168.0(7) . .
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 -0.017 -0.001 -0.016 21279 3746 ' '
