#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/68/1546840.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_1546840
loop_
_publ_author_name
'Han, Xiao'
'Cheng, Qing'
'Meng, Xiangru'
'Shao, Zhichao'
'Ma, Ke'
'Wei, Donghui'
'Ding, Jie'
'Hou, Hongwei'
_publ_section_title
;
 Unique structural micro-adjustments in a new benzothiadiazole-derived Zn(
 <scp>ii</scp> ) metal organic framework via simple photochemical
 decarboxylation
;
_journal_issue                   74
_journal_name_full               'Chemical Communications'
_journal_page_first              10314
_journal_page_last               10317
_journal_paper_doi               10.1039/C7CC06125K
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C20.5 H14 N5.5 O9.5 S2 Zn2'
_chemical_formula_weight         684.23
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-19 deposited with the CCDC.
2017-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.3938(1)
_cell_length_b                   19.3938(1)
_cell_length_c                   14.1496(1)
_cell_measurement_reflns_used    7092
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      72.8760
_cell_measurement_theta_min      3.8470
_cell_volume                     5321.94(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      119.99(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11489
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.196
_diffrn_reflns_theta_min         3.223
_exptl_absorpt_coefficient_mu    4.241
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2748
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.654
_exptl_transmission_factor_min   0.542
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0373P)²+2.2416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.752
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.983
_reflns_number_gt                4905
_reflns_number_total             5144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc06125k5.cif
_cod_data_source_block           1_SQ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        5321.94(7)
_cod_original_formula_sum        'C20.50 H14 N5.50 O9.50 S2 Zn2'
_cod_database_code               1546840
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.394
_shelx_estimated_absorpt_t_max   0.676
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 1.03626(2) 0.49317(2) 0.64236(3) 0.02178(12) Uani 1 1 d . . . . .
Zn2 Zn 0.46443(2) 0.53557(2) 0.2500 0.02328(15) Uani 1 2 d S T P . .
Zn3 Zn 0.49226(2) 0.49226(2) 0.5000 0.02312(15) Uani 1 2 d S T P A .
O1 O 0.93797(15) 0.4938(3) 0.6782(2) 0.0770(15) Uani 1 1 d . . . . .
O2 O 0.90326(15) 0.4694(2) 0.8209(2) 0.0608(11) Uani 1 1 d . . . . .
O4 O 0.56318(12) 0.47709(12) 0.60501(18) 0.0278(5) Uani 1 1 d . . . . .
O6 O 0.4871(2) 0.40356(13) 0.4295(2) 0.0464(8) Uani 1 1 d . . . . .
O7 O 0.4578(3) 0.11579(17) 0.0868(2) 0.0670(12) Uani 1 1 d . . . . .
O8 O 0.47211(12) 0.06289(12) 0.22108(16) 0.0248(5) Uani 1 1 d . . . . .
N1 N 0.7569(2) 0.4669(4) 0.8445(3) 0.0812(19) Uani 1 1 d . U . . .
N2 N 0.64292(17) 0.4649(3) 0.7692(2) 0.0636(14) Uani 1 1 d . . . . .
N3 N 0.5058(3) 0.25856(18) 0.4526(3) 0.0783(19) Uani 1 1 d . . . . .
N4 N 0.4989(2) 0.14398(17) 0.3785(3) 0.0492(10) Uani 1 1 d . . . . .
C1 C 0.89312(19) 0.4813(2) 0.7367(3) 0.0388(10) Uani 1 1 d . . . . .
C2 C 0.8211(2) 0.4800(3) 0.6977(3) 0.0545(14) Uani 1 1 d . . . . .
C3 C 0.8127(3) 0.4831(5) 0.6029(4) 0.089(2) Uani 1 1 d . U . . .
H3 H 0.8516 0.4865 0.5648 0.107 Uiso 1 1 calc R U . . .
C4 C 0.7459(3) 0.4815(5) 0.5588(4) 0.092(3) Uani 1 1 d . U . . .
H4 H 0.7436 0.4807 0.4931 0.110 Uiso 1 1 calc R U . . .
C5 C 0.6856(2) 0.4809(4) 0.6092(4) 0.0682(19) Uani 1 1 d . . . . .
C6 C 0.69352(19) 0.4735(2) 0.7077(3) 0.0358(9) Uani 1 1 d . . . . .
C7 C 0.76095(19) 0.4719(2) 0.7523(3) 0.0384(9) Uani 1 1 d . . . . .
C8 C 0.6183(2) 0.4850(3) 0.5587(3) 0.0534(14) Uani 1 1 d . . . . .
C9 C 0.4761(3) 0.3935(2) 0.3456(3) 0.0418(11) Uani 1 1 d . . . . .
C10 C 0.4731(3) 0.3210(2) 0.3084(3) 0.0487(12) Uani 1 1 d . . . . .
C11 C 0.4515(3) 0.3116(2) 0.2161(3) 0.0579(15) Uani 1 1 d . . . . .
H11 H 0.4398 0.3501 0.1803 0.069 Uiso 1 1 calc R U . . .
C12 C 0.4465(3) 0.2457(2) 0.1745(3) 0.0572(15) Uani 1 1 d . . . . .
H12 H 0.4297 0.2419 0.1132 0.069 Uiso 1 1 calc R U . . .
C13 C 0.4658(3) 0.1866(2) 0.2221(3) 0.0437(11) Uani 1 1 d . . . . .
C14 C 0.4840(2) 0.19435(19) 0.3183(3) 0.0352(9) Uani 1 1 d . . . . .
C15 C 0.4879(3) 0.2612(2) 0.3612(3) 0.0422(10) Uani 1 1 d . . . . .
C16 C 0.4648(3) 0.1190(2) 0.1724(3) 0.0400(10) Uani 1 1 d . . . . .
S1 S 0.6820(2) 0.4283(6) 0.8673(4) 0.077(2) Uani 0.419(10) 1 d . U P A 1
S2 S 0.5272(3) 0.1796(3) 0.4743(5) 0.0542(13) Uani 0.581(10) 1 d . . P A 1
O3 O 0.6161(5) 0.5130(7) 0.4814(8) 0.071(3) Uani 0.581(10) 1 d . U P A 1
O5 O 0.4879(5) 0.4392(3) 0.2783(4) 0.048(2) Uani 0.581(10) 1 d . . P A 1
S1' S 0.67505(11) 0.4761(4) 0.87244(19) 0.0561(14) Uani 0.581(10) 1 d . . P A 2
S2' S 0.4970(6) 0.1769(5) 0.4863(6) 0.068(3) Uani 0.419(10) 1 d . . P A 2
O3' O 0.6181(6) 0.4814(5) 0.4663(8) 0.031(2) Uani 0.419(10) 1 d . . P A 2
O5' O 0.4412(4) 0.4367(3) 0.2988(5) 0.0225(17) Uani 0.419(10) 1 d . . P 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 0.0181 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'
S S 0.3331 0.5567 '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
O1 Zn1 O2 94.7(2) . 3_644
O1 Zn1 O8 90.15(11) . 7_656
O2 Zn1 O8 108.37(11) 3_644 7_656
O1 Zn1 O8 96.73(13) . 5_655
O2 Zn1 O8 99.71(11) 3_644 5_655
O8 Zn1 O8 150.43(9) 7_656 5_655
O1 Zn1 N4 172.36(17) . 7_656
O2 Zn1 N4 91.68(19) 3_644 7_656
O8 Zn1 N4 83.84(12) 7_656 7_656
O8 Zn1 N4 86.32(12) 5_655 7_656
O1 Zn1 O7 90.51(19) . 5_655
O2 Zn1 O7 156.99(11) 3_644 5_655
O8 Zn1 O7 93.99(10) 7_656 5_655
O8 Zn1 O7 57.37(9) 5_655 5_655
N4 Zn1 O7 85.23(18) 7_656 5_655
O5 Zn2 O5 66.5(6) . 8_665
O5' Zn2 O5' 120.4(4) 8_665 .
O5 Zn2 N2 165.6(3) . 7_556
O5 Zn2 N2 101.5(3) 8_665 7_556
O5' Zn2 N2 74.9(3) 8_665 7_556
O5' Zn2 N2 162.7(3) . 7_556
O5 Zn2 N2 101.5(3) . 2_664
O5 Zn2 N2 165.6(3) 8_665 2_664
O5' Zn2 N2 162.7(3) 8_665 2_664
O5' Zn2 N2 74.9(3) . 2_664
N2 Zn2 N2 91.4(3) 7_556 2_664
O5 Zn2 O4 98.31(17) . 2_664
O5 Zn2 O4 90.93(16) 8_665 2_664
O5' Zn2 O4 86.41(18) 8_665 2_664
O5' Zn2 O4 99.10(18) . 2_664
N2 Zn2 O4 89.48(12) 7_556 2_664
N2 Zn2 O4 82.81(12) 2_664 2_664
O5 Zn2 O4 90.92(16) . 7_556
O5 Zn2 O4 98.31(17) 8_665 7_556
O5' Zn2 O4 99.10(18) 8_665 7_556
O5' Zn2 O4 86.41(18) . 7_556
N2 Zn2 O4 82.81(12) 7_556 7_556
N2 Zn2 O4 89.48(12) 2_664 7_556
O4 Zn2 O4 168.97(13) 2_664 7_556
O6 Zn3 O6 99.4(2) . 7_556
O6 Zn3 O4 102.09(11) . 7_556
O6 Zn3 O4 105.89(12) 7_556 7_556
O6 Zn3 O4 105.89(12) . .
O6 Zn3 O4 102.09(11) 7_556 .
O4 Zn3 O4 136.12(14) 7_556 .
O6 Zn3 O3 97.9(3) . .
O6 Zn3 O3 155.4(3) 7_556 .
O4 Zn3 O3 87.3(3) 7_556 .
O4 Zn3 O3 56.1(3) . .
O6 Zn3 O3 155.4(3) . 7_556
O6 Zn3 O3 97.9(3) 7_556 7_556
O4 Zn3 O3 56.1(3) 7_556 7_556
O4 Zn3 O3 87.3(3) . 7_556
O3 Zn3 O3 71.9(6) . 7_556
O6 Zn3 C8 130.77(13) . 7_556
O6 Zn3 C8 99.30(19) 7_556 7_556
O4 Zn3 C8 28.76(12) 7_556 7_556
O4 Zn3 C8 113.95(13) . 7_556
O3 Zn3 C8 82.2(3) . 7_556
O3 Zn3 C8 27.9(3) 7_556 7_556
O6 Zn3 C8 99.30(19) . .
O6 Zn3 C8 130.77(13) 7_556 .
O4 Zn3 C8 113.95(13) 7_556 .
O4 Zn3 C8 28.76(12) . .
O3 Zn3 C8 27.9(3) . .
O3 Zn3 C8 82.2(3) 7_556 .
C8 Zn3 C8 101.9(3) 7_556 .
C1 O1 Zn1 149.2(3) . .
C1 O2 Zn1 129.3(3) . 4_565
C8 O4 Zn3 100.1(2) . .
C8 O4 Zn2 136.4(3) . 2_665
Zn3 O4 Zn2 123.08(11) . 2_665
C9 O6 Zn3 129.3(3) . .
C16 O7 Zn1 85.6(3) . 5_645
C16 O8 Zn1 137.5(2) . 7_546
C16 O8 Zn1 97.2(2) . 5_645
Zn1 O8 Zn1 125.08(11) 7_546 5_645
C7 N1 S1' 106.8(3) . .
C7 N1 S1 106.1(4) . .
C6 N2 S1' 107.1(3) . .
C6 N2 S1 104.7(3) . .
C6 N2 Zn2 130.7(3) . 2_665
S1' N2 Zn2 120.2(2) . 2_665
S1 N2 Zn2 122.4(2) . 2_665
C15 N3 S2 106.6(4) . .
C15 N3 S2' 106.6(4) . .
C14 N4 S2 107.3(4) . .
C14 N4 S2' 107.6(4) . .
C14 N4 Zn1 128.8(3) . 7_546
S2 N4 Zn1 123.8(3) . 7_546
S2' N4 Zn1 120.6(4) . 7_546
O1 C1 O2 125.3(4) . .
O1 C1 C2 114.6(4) . .
O2 C1 C2 120.1(4) . .
C3 C2 C7 116.8(4) . .
C3 C2 C1 118.4(4) . .
C7 C2 C1 124.8(4) . .
C2 C3 C4 122.6(5) . .
C2 C3 H3 118.7 . .
C4 C3 H3 118.7 . .
C5 C4 C3 122.9(5) . .
C5 C4 H4 118.6 . .
C3 C4 H4 118.6 . .
C4 C5 C6 115.0(4) . .
C4 C5 C8 119.9(5) . .
C6 C5 C8 125.1(4) . .
N2 C6 C5 125.7(4) . .
N2 C6 C7 112.3(3) . .
C5 C6 C7 122.0(4) . .
N1 C7 C2 127.2(4) . .
N1 C7 C6 112.4(4) . .
C2 C7 C6 120.3(4) . .
O3 C8 O4 119.2(6) . .
O4 C8 O3' 120.6(7) . .
O3 C8 C5 119.0(6) . .
O4 C8 C5 119.1(4) . .
O3' C8 C5 118.6(7) . .
O3 C8 Zn3 69.8(5) . .
O4 C8 Zn3 51.16(19) . .
O3' C8 Zn3 71.3(6) . .
C5 C8 Zn3 170.1(4) . .
O6 C9 O5' 119.7(5) . .
O6 C9 O5 124.3(4) . .
O6 C9 C10 119.8(4) . .
O5' C9 C10 114.5(5) . .
O5 C9 C10 112.5(4) . .
C11 C10 C15 117.0(4) . .
C11 C10 C9 117.8(4) . .
C15 C10 C9 125.2(4) . .
C10 C11 C12 122.2(4) . .
C10 C11 H11 118.9 . .
C12 C11 H11 118.9 . .
C13 C12 C11 122.0(4) . .
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
C12 C13 C14 116.7(4) . .
C12 C13 C16 119.8(4) . .
C14 C13 C16 123.5(4) . .
N4 C14 C13 126.4(4) . .
N4 C14 C15 112.5(3) . .
C13 C14 C15 121.1(4) . .
N3 C15 C10 126.6(4) . .
N3 C15 C14 112.8(3) . .
C10 C15 C14 120.6(4) . .
O7 C16 O8 119.8(4) . .
O7 C16 C13 121.1(4) . .
O8 C16 C13 119.2(3) . .
N1 S1 N2 92.4(3) . .
N3 S2 N4 99.1(4) . .
C8 O3 Zn3 82.3(5) . .
C9 O5 Zn2 138.2(5) . .
N2 S1' N1 98.1(2) . .
N4 S2' N3 95.8(5) . .
C9 O5' Zn2 131.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.972(3) .
Zn1 O2 2.019(3) 3_644
Zn1 O8 2.041(2) 7_656
Zn1 O8 2.105(2) 5_655
Zn1 N4 2.113(3) 7_656
Zn1 O7 2.399(3) 5_655
Zn2 O5 1.964(5) .
Zn2 O5 1.964(5) 8_665
Zn2 O5' 2.087(6) 8_665
Zn2 O5' 2.087(6) .
Zn2 N2 2.100(3) 7_556
Zn2 N2 2.100(3) 2_664
Zn2 O4 2.134(3) 2_664
Zn2 O4 2.134(3) 7_556
Zn3 O6 1.991(3) .
Zn3 O6 1.991(3) 7_556
Zn3 O4 2.046(2) 7_556
Zn3 O4 2.046(2) .
Zn3 O3 2.449(10) .
Zn3 O3 2.449(10) 7_556
Zn3 C8 2.586(4) 7_556
Zn3 C8 2.586(4) .
O1 C1 1.225(5) .
O2 C1 1.230(5) .
O2 Zn1 2.019(3) 4_565
O4 C8 1.264(5) .
O4 Zn2 2.134(3) 2_665
O6 C9 1.221(5) .
O7 C16 1.221(5) .
O7 Zn1 2.399(3) 5_645
O8 C16 1.296(5) .
O8 Zn1 2.041(2) 7_546
O8 Zn1 2.105(2) 5_645
N1 C7 1.310(6) .
N1 S1' 1.646(5) .
N1 S1 1.667(6) .
N2 C6 1.322(5) .
N2 S1' 1.603(4) .
N2 S1 1.734(7) .
N2 Zn2 2.100(3) 2_665
N3 C15 1.341(5) .
N3 S2 1.616(8) .
N3 S2' 1.663(10) .
N4 C14 1.328(5) .
N4 S2 1.617(8) .
N4 S2' 1.654(10) .
N4 Zn1 2.113(3) 7_546
C1 C2 1.503(5) .
C2 C3 1.352(7) .
C2 C7 1.408(6) .
C3 C4 1.438(7) .
C3 H3 0.9300 .
C4 C5 1.369(7) .
C4 H4 0.9300 .
C5 C6 1.410(6) .
C5 C8 1.490(6) .
C6 C7 1.453(5) .
C8 O3 1.221(11) .
C8 O3' 1.309(13) .
C9 O5' 1.265(8) .
C9 O5 1.321(7) .
C9 C10 1.502(5) .
C10 C11 1.383(6) .
C10 C15 1.410(6) .
C11 C12 1.412(6) .
C11 H11 0.9300 .
C12 C13 1.380(6) .
C12 H12 0.9300 .
C13 C14 1.414(6) .
C13 C16 1.487(5) .
C14 C15 1.433(5) .
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
Zn1 O1 C1 O2 15.2(13) .
Zn1 O1 C1 C2 -163.6(7) .
Zn1 O2 C1 O1 -1.4(9) 4_565
Zn1 O2 C1 C2 177.3(4) 4_565
O1 C1 C2 C3 8.6(9) .
O2 C1 C2 C3 -170.3(7) .
O1 C1 C2 C7 -175.0(6) .
O2 C1 C2 C7 6.1(9) .
C7 C2 C3 C4 2.7(13) .
C1 C2 C3 C4 179.4(7) .
C2 C3 C4 C5 4.2(15) .
C3 C4 C5 C6 -7.5(12) .
C3 C4 C5 C8 175.0(8) .
S1' N2 C6 C5 -167.5(6) .
S1 N2 C6 C5 158.8(7) .
Zn2 N2 C6 C5 -3.9(9) 2_665
S1' N2 C6 C7 14.8(6) .
S1 N2 C6 C7 -18.8(7) .
Zn2 N2 C6 C7 178.4(4) 2_665
C4 C5 C6 N2 -173.0(7) .
C8 C5 C6 N2 4.3(10) .
C4 C5 C6 C7 4.5(10) .
C8 C5 C6 C7 -178.2(6) .
S1' N1 C7 C2 167.4(6) .
S1 N1 C7 C2 -158.2(7) .
S1' N1 C7 C6 -8.1(7) .
S1 N1 C7 C6 26.3(8) .
C3 C2 C7 N1 179.3(7) .
C1 C2 C7 N1 2.8(10) .
C3 C2 C7 C6 -5.5(9) .
C1 C2 C7 C6 178.0(5) .
N2 C6 C7 N1 -4.3(7) .
C5 C6 C7 N1 177.9(6) .
N2 C6 C7 C2 179.8(5) .
C5 C6 C7 C2 2.0(8) .
Zn3 O4 C8 O3 16.7(10) .
Zn2 O4 C8 O3 -155.9(8) 2_665
Zn3 O4 C8 O3' -17.4(8) .
Zn2 O4 C8 O3' 170.0(5) 2_665
Zn3 O4 C8 C5 177.7(5) .
Zn2 O4 C8 C5 5.1(9) 2_665
Zn2 O4 C8 Zn3 -172.6(5) 2_665
C4 C5 C8 O3 -26.4(13) .
C6 C5 C8 O3 156.4(9) .
C4 C5 C8 O4 172.6(7) .
C6 C5 C8 O4 -4.6(10) .
C4 C5 C8 O3' 7.4(11) .
C6 C5 C8 O3' -169.8(7) .
Zn3 O6 C9 O5' -27.3(8) .
Zn3 O6 C9 O5 23.9(9) .
Zn3 O6 C9 C10 -178.6(4) .
O6 C9 C10 C11 171.4(6) .
O5' C9 C10 C11 18.7(8) .
O5 C9 C10 C11 -28.6(8) .
O6 C9 C10 C15 -5.9(9) .
O5' C9 C10 C15 -158.7(6) .
O5 C9 C10 C15 154.1(7) .
C15 C10 C11 C12 -2.2(10) .
C9 C10 C11 C12 -179.8(6) .
C10 C11 C12 C13 -2.9(10) .
C11 C12 C13 C14 6.4(9) .
C11 C12 C13 C16 -175.1(5) .
S2 N4 C14 C13 171.7(5) .
S2' N4 C14 C13 -165.7(6) .
Zn1 N4 C14 C13 -5.6(8) 7_546
S2 N4 C14 C15 -8.4(6) .
S2' N4 C14 C15 14.2(7) .
Zn1 N4 C14 C15 174.3(4) 7_546
C12 C13 C14 N4 174.6(5) .
C16 C13 C14 N4 -3.8(8) .
C12 C13 C14 C15 -5.3(8) .
C16 C13 C14 C15 176.4(5) .
S2 N3 C15 C10 -172.3(5) .
S2' N3 C15 C10 165.3(7) .
S2 N3 C15 C14 8.2(7) .
S2' N3 C15 C14 -14.1(8) .
C11 C10 C15 N3 -176.2(6) .
C9 C10 C15 N3 1.2(10) .
C11 C10 C15 C14 3.2(8) .
C9 C10 C15 C14 -179.4(5) .
N4 C14 C15 N3 0.1(7) .
C13 C14 C15 N3 180.0(5) .
N4 C14 C15 C10 -179.4(5) .
C13 C14 C15 C10 0.5(8) .
Zn1 O7 C16 O8 1.3(5) 5_645
Zn1 O7 C16 C13 -179.3(5) 5_645
Zn1 O8 C16 O7 173.6(4) 7_546
Zn1 O8 C16 O7 -1.5(6) 5_645
Zn1 O8 C16 C13 -5.9(7) 7_546
Zn1 O8 C16 C13 179.1(4) 5_645
C12 C13 C16 O7 11.6(9) .
C14 C13 C16 O7 -170.1(6) .
C12 C13 C16 O8 -169.0(5) .
C14 C13 C16 O8 9.4(8) .
C7 N1 S1 N2 -32.2(8) .
C6 N2 S1 N1 29.4(7) .
Zn2 N2 S1 N1 -166.0(4) 2_665
C15 N3 S2 N4 -11.8(6) .
C14 N4 S2 N3 12.0(6) .
Zn1 N4 S2 N3 -170.5(4) 7_546
O4 C8 O3 Zn3 -13.8(8) .
C5 C8 O3 Zn3 -174.8(6) .
O6 C9 O5 Zn2 -52.7(12) .
C10 C9 O5 Zn2 148.4(7) .
C6 N2 S1' N1 -17.5(6) .
Zn2 N2 S1' N1 176.9(4) 2_665
C7 N1 S1' N2 15.1(7) .
C14 N4 S2' N3 -19.7(7) .
Zn1 N4 S2' N3 178.2(4) 7_546
C15 N3 S2' N4 19.6(8) .
O6 C9 O5' Zn2 72.7(9) .
C10 C9 O5' Zn2 -134.5(5) .
