#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:12:59 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265969 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/22/7242296.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_7242296
loop_
_publ_author_name
'Li, Le-Qian'
'Yao, Shu-Li'
'Tian, Xue-Mei'
'Zheng, Teng-Fei'
'Li, Jin-Yan'
'Liu, Sui-Jun'
'Chen, Jing-Lin'
'Yu, Mei-Hui'
'Wen, He-Rui'
_publ_section_title
;
 A fluorescence red-shift and turn-on sensor for acetylacetone derived
 from ZnII-based metal--organic framework with new topology
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              2532
_journal_page_last               2537
_journal_paper_doi               10.1039/D1CE00127B
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C27 H14 N6 O11 S Zn3'
_chemical_formula_weight         826.61
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-02-18 deposited with the CCDC.	2021-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   22.2701(6)
_cell_length_b                   22.2701(6)
_cell_length_c                   13.1106(4)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      3.11
_cell_volume                     5631.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            69797
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         3.108
_exptl_absorpt_coefficient_mu    2.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6132
_refine_diff_density_max         2.598
_refine_diff_density_min         -2.250
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         6626
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      3.943
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0766
_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)+(0.1422P)²+43.4157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2091
_refine_ls_wR_factor_ref         0.2146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6247
_reflns_number_total             6626
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00127b2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7242296.cif.'
_cod_database_code               7242296
_shelx_shelxl_version_number     2017/1
_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   0.666
_shelx_estimated_absorpt_t_max   0.839
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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_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 0.38408(5) 1.20630(5) 0.11066(7) 0.0228(3) Uani 1 1 d . . . . .
O1 O 0.2458(4) 0.9118(4) 0.5416(5) 0.0381(17) Uani 1 1 d . . . . .
N6 N 0.3895(6) 0.8873(5) 0.1919(7) 0.045(2) Uani 1 1 d . . . . .
C27 C 0.6441(5) 1.3813(5) 0.0825(8) 0.029(2) Uani 1 1 d . . . . .
H27 H 0.629183 1.413517 0.084483 0.035 Uiso 1 1 calc R U . . .
Zn2 Zn 0.22005(5) 0.84078(5) 0.64761(8) 0.0231(3) Uani 1 1 d . . . . .
C26 C 0.2275(5) 0.8957(5) 0.1798(7) 0.031(2) Uani 1 1 d . . . . .
N4 N 0.4101(4) 0.9773(4) -0.0954(6) 0.0294(17) Uani 1 1 d . . . . .
Zn3 Zn 0.36296(5) 0.91494(5) 0.78420(8) 0.0253(3) Uani 1 1 d . . . . .
S1 S 0.3704(2) 0.83663(14) 0.2873(2) 0.0556(9) Uani 1 1 d . . . . .
O7 O 0.2625(3) 0.8890(3) 0.7785(5) 0.0235(12) Uani 1 1 d D . . . .
H7A H 0.269359 0.928746 0.776295 0.028 Uiso 1 1 calc DR U . . .
O6 O 0.3299(4) 1.1102(3) 0.1589(5) 0.0342(16) Uani 1 1 d . . . . .
O9 O 0.3655(4) 0.8423(3) 0.6969(6) 0.0370(16) Uani 1 1 d . . . . .
O4 O 0.2214(4) 0.8832(4) 0.0010(5) 0.0377(16) Uani 1 1 d . . . . .
O5 O 0.3317(4) 1.1199(3) 0.3267(5) 0.0399(18) Uani 1 1 d . . . . .
O8 O 0.2550(4) 0.7752(4) 0.6495(7) 0.0463(19) Uani 1 1 d . . . . .
O10 O 0.4795(3) 1.2228(3) 0.1068(6) 0.0336(15) Uani 1 1 d . . . . .
C21 C 0.3142(5) 0.7855(5) 0.6659(7) 0.0257(19) Uani 1 1 d . . . . .
N3 N 0.4313(4) 1.0143(4) 0.0630(6) 0.0275(17) Uani 1 1 d . . . . .
O2 O 0.1971(5) 0.8097(4) 0.4710(6) 0.051(2) Uani 1 1 d . . . . .
O11 O 0.5012(4) 1.3303(4) 0.0937(6) 0.0414(18) Uani 1 1 d . . . . .
N2 N 0.4186(5) 1.0157(4) 0.4992(7) 0.0341(18) Uani 1 1 d . . . . .
N1 N 0.3994(5) 0.9844(4) 0.6613(6) 0.0341(18) Uani 1 1 d . . . . .
N5 N 0.3870(6) 0.8905(5) 0.3822(7) 0.044(2) Uani 1 1 d . . . . .
C13 C 0.2235(5) 0.8731(5) 0.4620(8) 0.032(2) Uani 1 1 d . . . . .
C12 C 0.4061(5) 0.9598(5) 0.0024(7) 0.0277(19) Uani 1 1 d . . . . .
H12 H 0.387622 0.914460 0.025364 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4284(5) 1.0160(5) 0.3922(7) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.4573(5) 1.0748(5) 0.2284(7) 0.032(2) Uani 1 1 d . . . . .
H6A H 0.476278 1.116697 0.193506 0.039 Uiso 1 1 calc R U . . .
C23 C 0.3898(4) 0.7326(4) 0.6554(7) 0.0244(18) Uani 1 1 d . . . . .
H23 H 0.428140 0.777152 0.655622 0.029 Uiso 1 1 calc R U . . .
C5 C 0.4540(5) 1.0748(5) 0.3371(7) 0.030(2) Uani 1 1 d . . . . .
H5A H 0.470022 1.116754 0.371056 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2346(5) 0.9055(5) 0.3632(7) 0.0273(19) Uani 1 1 d . . . . .
C15 C 0.2668(5) 0.9786(5) 0.3519(7) 0.0279(19) Uani 1 1 d . . . . .
H15 H 0.279753 1.006382 0.409775 0.033 Uiso 1 1 calc R U . . .
C1 C 0.4116(5) 0.9693(5) 0.5705(8) 0.034(2) Uani 1 1 d . . . . .
H1 H 0.415077 0.930257 0.556327 0.041 Uiso 1 1 calc R U . . .
C7 C 0.4330(5) 1.0143(5) 0.1743(7) 0.0236(18) Uani 1 1 d . . . . .
C20 C 0.2077(7) 0.8509(6) 0.0843(8) 0.046(3) Uani 1 1 d . . . . .
C19 C 0.2174(6) 0.8665(5) 0.2759(8) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.198161 0.818747 0.281460 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3164(5) 1.0862(5) 0.2458(7) 0.030(2) Uani 1 1 d . . . . .
C24 C 0.5216(5) 1.2881(5) 0.0943(7) 0.030(2) Uani 1 1 d . . . . .
C9 C 0.4094(5) 0.9522(5) 0.3412(8) 0.0287(19) Uani 1 1 d . . . . .
O3 O 0.1785(7) 0.7874(5) 0.0936(8) 0.073(3) Uani 1 1 d . U . . .
C8 C 0.4127(5) 0.9536(5) 0.2311(8) 0.032(2) Uani 1 1 d . . . . .
C25 C 0.5959(4) 1.3111(5) 0.0810(7) 0.0253(18) Uani 1 1 d . . . . .
C16 C 0.2790(5) 1.0086(5) 0.2584(7) 0.0265(19) Uani 1 1 d . . . . .
C22 C 0.3245(5) 0.7233(4) 0.6552(7) 0.0239(18) Uani 1 1 d . . . . .
C11 C 0.4420(6) 1.0507(5) -0.0949(8) 0.041(3) Uani 1 1 d . . . . .
H11 H 0.452217 1.079080 -0.151880 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2597(5) 0.9666(5) 0.1701(7) 0.032(2) Uani 1 1 d . . . . .
H18 H 0.268859 0.986854 0.105717 0.038 Uiso 1 1 calc R U . . .
C3 C 0.4081(7) 1.0644(6) 0.5493(9) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.409373 1.103222 0.520622 0.058 Uiso 1 1 calc R U . . .
C10 C 0.4552(7) 1.0724(6) 0.0056(9) 0.045(3) Uani 1 1 d . . . . .
H10 H 0.476274 1.117835 0.029086 0.054 Uiso 1 1 calc R U . . .
C2 C 0.3958(7) 1.0445(6) 0.6473(9) 0.049(3) Uani 1 1 d . . . . .
H2 H 0.386331 1.067564 0.698457 0.059 Uiso 1 1 calc R U . . .
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
_geom_angle_publ_flag
O4 Zn1 O6 110.4(3) 6_665 . ?
O4 Zn1 O10 124.8(3) 6_665 . ?
O6 Zn1 O10 103.2(3) . . ?
O4 Zn1 O7 101.9(3) 6_665 6_666 ?
O6 Zn1 O7 104.3(3) . 6_666 ?
O10 Zn1 O7 110.8(3) . 6_666 ?
C13 O1 Zn2 100.0(6) . . ?
C8 N6 S1 106.7(7) . . ?
C25 C27 C25 120.5(9) . 3_575 ?
C25 C27 H27 119.8 . . ?
C25 C27 H27 119.8 3_575 . ?
O5 Zn2 O1 112.9(3) 5_456 . ?
O5 Zn2 O8 107.9(4) 5_456 . ?
O1 Zn2 O8 122.8(4) . . ?
O5 Zn2 O7 105.4(3) 5_456 . ?
O1 Zn2 O7 107.8(3) . . ?
O8 Zn2 O7 97.6(3) . . ?
O5 Zn2 O2 88.8(3) 5_456 . ?
O1 Zn2 O2 58.9(3) . . ?
O8 Zn2 O2 84.5(3) . . ?
O7 Zn2 O2 164.1(3) . . ?
O5 Zn2 C13 101.5(3) 5_456 . ?
O1 Zn2 C13 30.0(3) . . ?
O8 Zn2 C13 104.9(4) . . ?
O7 Zn2 C13 137.4(3) . . ?
O2 Zn2 C13 28.9(3) . . ?
C18 C26 C19 119.5(9) . . ?
C18 C26 C20 119.4(8) . . ?
C19 C26 C20 121.0(9) . . ?
C12 N4 C11 104.7(8) . . ?
C12 N4 Zn3 128.1(7) . 1_554 ?
C11 N4 Zn3 125.8(7) . 1_554 ?
O9 Zn3 O7 102.9(3) . . ?
O9 Zn3 N4 142.0(3) . 1_556 ?
O7 Zn3 N4 110.4(3) . 1_556 ?
O9 Zn3 N1 90.0(3) . . ?
O7 Zn3 N1 98.5(3) . . ?
N4 Zn3 N1 102.6(3) 1_556 . ?
O9 Zn3 O11 81.5(3) . 5_456 ?
O7 Zn3 O11 86.8(3) . 5_456 ?
N4 Zn3 O11 82.4(3) 1_556 5_456 ?
N1 Zn3 O11 170.9(3) . 5_456 ?
N6 S1 N5 101.3(5) . . ?
Zn2 O7 Zn1 105.8(3) . 5_456 ?
Zn2 O7 Zn3 110.3(3) . . ?
Zn1 O7 Zn3 112.2(3) 5_456 . ?
Zn2 O7 H7A 109.5 . . ?
Zn1 O7 H7A 122.4 5_456 . ?
Zn3 O7 H7A 96.4 . . ?
C17 O6 Zn1 131.0(6) . . ?
C21 O9 Zn3 127.6(6) . . ?
C20 O4 Zn1 110.6(7) . 5_455 ?
C17 O5 Zn2 131.4(6) . 6_666 ?
C21 O8 Zn2 130.1(7) . . ?
C24 O10 Zn1 108.8(6) . . ?
O8 C21 O9 125.5(8) . . ?
O8 C21 C22 116.6(8) . . ?
O9 C21 C22 117.7(8) . . ?
C12 N3 C10 109.1(9) . . ?
C12 N3 C7 127.0(8) . . ?
C10 N3 C7 123.9(8) . . ?
C13 O2 Zn2 81.4(6) . . ?
C24 O11 Zn3 132.6(7) . 6_666 ?
C1 N2 C3 105.8(9) . . ?
C1 N2 C4 130.6(9) . . ?
C3 N2 C4 123.4(9) . . ?
C1 N1 C2 104.3(9) . . ?
C1 N1 Zn3 124.5(7) . . ?
C2 N1 Zn3 128.6(7) . . ?
C9 N5 S1 106.4(7) . . ?
O2 C13 O1 119.6(9) . . ?
O2 C13 C14 121.4(9) . . ?
O1 C13 C14 118.8(8) . . ?
O2 C13 Zn2 69.7(6) . . ?
O1 C13 Zn2 49.9(5) . . ?
C14 C13 Zn2 168.5(7) . . ?
N3 C12 N4 112.1(9) . . ?
N3 C12 H12 124.0 . . ?
N4 C12 H12 124.0 . . ?
C5 C4 N2 121.6(9) . . ?
C5 C4 C9 119.1(9) . . ?
N2 C4 C9 119.2(9) . . ?
C7 C6 C5 121.4(9) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C22 C23 C22 119.6(8) . 3_565 ?
C22 C23 H23 120.2 . . ?
C22 C23 H23 120.2 3_565 . ?
C4 C5 C6 122.2(9) . . ?
C4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
C19 C14 C15 117.4(9) . . ?
C19 C14 C13 120.6(9) . . ?
C15 C14 C13 121.9(9) . . ?
C16 C15 C14 121.4(8) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
N1 C1 N2 113.4(9) . . ?
N1 C1 H1 123.3 . . ?
N2 C1 H1 123.3 . . ?
C6 C7 C8 116.8(8) . . ?
C6 C7 N3 121.0(8) . . ?
C8 C7 N3 122.2(8) . . ?
O3 C20 O4 125.5(10) . . ?
O3 C20 C26 119.0(10) . . ?
O4 C20 C26 115.5(9) . . ?
C14 C19 C26 122.3(9) . . ?
C14 C19 H19 118.8 . . ?
C26 C19 H19 118.8 . . ?
O6 C17 O5 126.4(8) . . ?
O6 C17 C16 118.4(8) . . ?
O5 C17 C16 115.2(8) . . ?
O11 C24 O10 121.7(9) . . ?
O11 C24 C25 120.7(9) . . ?
O10 C24 C25 117.6(8) . . ?
N5 C9 C4 127.9(9) . . ?
N5 C9 C8 114.8(9) . . ?
C4 C9 C8 117.3(9) . . ?
N6 C8 C7 126.4(9) . . ?
N6 C8 C9 110.8(9) . . ?
C7 C8 C9 122.6(9) . . ?
C27 C25 C27 119.5(9) . 2_775 ?
C27 C25 C24 119.5(8) . . ?
C27 C25 C24 120.4(8) 2_775 . ?
C15 C16 C18 119.5(8) . . ?
C15 C16 C17 121.7(8) . . ?
C18 C16 C17 118.7(8) . . ?
C23 C22 C23 120.4(8) . 2_665 ?
C23 C22 C21 119.8(8) . . ?
C23 C22 C21 119.5(8) 2_665 . ?
C10 C11 N4 107.6(9) . . ?
C10 C11 H11 126.2 . . ?
N4 C11 H11 126.2 . . ?
C26 C18 C16 119.7(8) . . ?
C26 C18 H18 120.1 . . ?
C16 C18 H18 120.1 . . ?
C2 C3 N2 106.4(10) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
N3 C10 C11 106.4(9) . . ?
N3 C10 H10 126.8 . . ?
C11 C10 H10 126.8 . . ?
C3 C2 N1 110.0(10) . . ?
C3 C2 H2 125.0 . . ?
N1 C2 H2 125.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.909(7) 6_665 ?
Zn1 O6 1.964(6) . ?
Zn1 O10 1.967(7) . ?
Zn1 O7 2.008(6) 6_666 ?
O1 C13 1.285(13) . ?
O1 Zn2 1.964(7) . ?
N6 C8 1.396(13) . ?
N6 S1 1.594(10) . ?
C27 C25 1.385(13) . ?
C27 C25 1.400(13) 3_575 ?
C27 H27 0.9300 . ?
Zn2 O5 1.961(7) 5_456 ?
Zn2 O8 1.968(7) . ?
Zn2 O7 1.994(6) . ?
Zn2 O2 2.398(8) . ?
Zn2 C13 2.527(10) . ?
C26 C18 1.376(14) . ?
C26 C19 1.384(14) . ?
C26 C20 1.523(13) . ?
N4 C12 1.331(12) . ?
N4 C11 1.419(13) . ?
N4 Zn3 2.016(9) 1_554 ?
Zn3 O9 2.006(7) . ?
Zn3 O7 2.012(6) . ?
Zn3 N1 2.096(8) . ?
Zn3 O11 2.315(8) 5_456 ?
S1 N5 1.636(9) . ?
O7 H7A 0.8200 . ?
O6 C17 1.229(12) . ?
O9 C21 1.274(12) . ?
O4 C20 1.258(13) . ?
O5 C17 1.246(12) . ?
O8 C21 1.240(12) . ?
O10 C24 1.287(12) . ?
C21 C22 1.520(11) . ?
N3 C12 1.318(13) . ?
N3 C10 1.355(13) . ?
N3 C7 1.460(11) . ?
O2 C13 1.234(13) . ?
O11 C24 1.230(12) . ?
N2 C1 1.342(14) . ?
N2 C3 1.384(14) . ?
N2 C4 1.420(13) . ?
N1 C1 1.302(14) . ?
N1 C2 1.393(14) . ?
N5 C9 1.319(13) . ?
C13 C14 1.444(13) . ?
C12 H12 0.9300 . ?
C4 C5 1.346(14) . ?
C4 C9 1.431(13) . ?
C6 C7 1.371(13) . ?
C6 C5 1.427(13) . ?
C6 H6A 0.9300 . ?
C23 C22 1.362(13) . ?
C23 C22 1.384(12) 3_565 ?
C23 H23 0.9300 . ?
C5 H5A 0.9300 . ?
C14 C19 1.370(14) . ?
C14 C15 1.420(13) . ?
C15 C16 1.357(13) . ?
C15 H15 0.9300 . ?
C1 H1 0.9300 . ?
C7 C8 1.404(13) . ?
C20 O3 1.232(14) . ?
C19 H19 0.9300 . ?
C17 C16 1.505(12) . ?
C24 C25 1.478(13) . ?
C9 C8 1.445(13) . ?
C16 C18 1.414(13) . ?
C11 C10 1.384(16) . ?
C11 H11 0.9300 . ?
C18 H18 0.9300 . ?
C3 C2 1.343(17) . ?
C3 H3 0.9300 . ?
C10 H10 0.9300 . ?
C2 H2 0.9300 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N6 S1 N5 1.1(9) . . . . ?
Zn2 O8 C21 O9 8.3(16) . . . . ?
Zn2 O8 C21 C22 -176.4(7) . . . . ?
Zn3 O9 C21 O8 29.1(14) . . . . ?
Zn3 O9 C21 C22 -146.1(7) . . . . ?
N6 S1 N5 C9 -0.5(9) . . . . ?
Zn2 O2 C13 O1 1.7(10) . . . . ?
Zn2 O2 C13 C14 177.1(10) . . . . ?
Zn2 O1 C13 O2 -2.0(12) . . . . ?
Zn2 O1 C13 C14 -177.6(8) . . . . ?
C10 N3 C12 N4 -1.2(12) . . . . ?
C7 N3 C12 N4 177.6(9) . . . . ?
C11 N4 C12 N3 0.7(11) . . . . ?
Zn3 N4 C12 N3 -166.7(7) 1_554 . . . ?
C1 N2 C4 C5 -160.5(11) . . . . ?
C3 N2 C4 C5 25.5(16) . . . . ?
C1 N2 C4 C9 20.8(16) . . . . ?
C3 N2 C4 C9 -153.1(11) . . . . ?
N2 C4 C5 C6 -173.2(10) . . . . ?
C9 C4 C5 C6 5.5(15) . . . . ?
C7 C6 C5 C4 1.4(17) . . . . ?
O2 C13 C14 C19 -1.4(16) . . . . ?
O1 C13 C14 C19 174.0(10) . . . . ?
Zn2 C13 C14 C19 165(3) . . . . ?
O2 C13 C14 C15 -178.1(10) . . . . ?
O1 C13 C14 C15 -2.7(15) . . . . ?
Zn2 C13 C14 C15 -12(4) . . . . ?
C19 C14 C15 C16 1.1(15) . . . . ?
C13 C14 C15 C16 177.9(9) . . . . ?
C2 N1 C1 N2 2.1(13) . . . . ?
Zn3 N1 C1 N2 165.1(7) . . . . ?
C3 N2 C1 N1 -1.6(13) . . . . ?
C4 N2 C1 N1 -176.3(10) . . . . ?
C5 C6 C7 C8 -7.5(15) . . . . ?
C5 C6 C7 N3 174.9(9) . . . . ?
C12 N3 C7 C6 -176.2(10) . . . . ?
C10 N3 C7 C6 2.5(16) . . . . ?
C12 N3 C7 C8 6.4(15) . . . . ?
C10 N3 C7 C8 -175.0(10) . . . . ?
Zn1 O4 C20 O3 -10.7(19) 5_455 . . . ?
Zn1 O4 C20 C26 171.7(8) 5_455 . . . ?
C18 C26 C20 O3 -179.6(13) . . . . ?
C19 C26 C20 O3 4(2) . . . . ?
C18 C26 C20 O4 -1.7(17) . . . . ?
C19 C26 C20 O4 -177.7(11) . . . . ?
C15 C14 C19 C26 -2.9(15) . . . . ?
C13 C14 C19 C26 -179.7(10) . . . . ?
C18 C26 C19 C14 4.0(17) . . . . ?
C20 C26 C19 C14 180.0(11) . . . . ?
Zn1 O6 C17 O5 4.6(17) . . . . ?
Zn1 O6 C17 C16 -174.0(6) . . . . ?
Zn2 O5 C17 O6 1.7(17) 6_666 . . . ?
Zn2 O5 C17 C16 -179.7(7) 6_666 . . . ?
Zn3 O11 C24 O10 62.8(13) 6_666 . . . ?
Zn3 O11 C24 C25 -117.0(9) 6_666 . . . ?
Zn1 O10 C24 O11 5.0(12) . . . . ?
Zn1 O10 C24 C25 -175.2(7) . . . . ?
S1 N5 C9 C4 177.7(9) . . . . ?
S1 N5 C9 C8 -0.3(12) . . . . ?
C5 C4 C9 N5 176.3(11) . . . . ?
N2 C4 C9 N5 -5.0(16) . . . . ?
C5 C4 C9 C8 -5.8(14) . . . . ?
N2 C4 C9 C8 172.9(9) . . . . ?
S1 N6 C8 C7 -177.9(9) . . . . ?
S1 N6 C8 C9 -1.3(12) . . . . ?
C6 C7 C8 N6 -176.9(11) . . . . ?
N3 C7 C8 N6 0.7(16) . . . . ?
C6 C7 C8 C9 7.0(15) . . . . ?
N3 C7 C8 C9 -175.5(9) . . . . ?
N5 C9 C8 N6 1.1(14) . . . . ?
C4 C9 C8 N6 -177.1(9) . . . . ?
N5 C9 C8 C7 177.8(10) . . . . ?
C4 C9 C8 C7 -0.4(15) . . . . ?
C25 C27 C25 C27 3(2) 3_575 . . 2_775 ?
C25 C27 C25 C24 173.2(6) 3_575 . . . ?
O11 C24 C25 C27 9.3(14) . . . . ?
O10 C24 C25 C27 -170.5(9) . . . . ?
O11 C24 C25 C27 179.6(10) . . . 2_775 ?
O10 C24 C25 C27 -0.2(14) . . . 2_775 ?
C14 C15 C16 C18 -0.4(15) . . . . ?
C14 C15 C16 C17 -176.7(9) . . . . ?
O6 C17 C16 C15 175.1(10) . . . . ?
O5 C17 C16 C15 -3.6(14) . . . . ?
O6 C17 C16 C18 -1.2(14) . . . . ?
O5 C17 C16 C18 -180.0(9) . . . . ?
C22 C23 C22 C23 0.3(19) 3_565 . . 2_665 ?
C22 C23 C22 C21 174.0(6) 3_565 . . . ?
O8 C21 C22 C23 169.2(9) . . . . ?
O9 C21 C22 C23 -15.1(13) . . . . ?
O8 C21 C22 C23 -17.0(13) . . . 2_665 ?
O9 C21 C22 C23 158.6(9) . . . 2_665 ?
C12 N4 C11 C10 0.1(13) . . . . ?
Zn3 N4 C11 C10 167.8(8) 1_554 . . . ?
C19 C26 C18 C16 -3.2(16) . . . . ?
C20 C26 C18 C16 -179.3(10) . . . . ?
C15 C16 C18 C26 1.5(15) . . . . ?
C17 C16 C18 C26 177.9(9) . . . . ?
C1 N2 C3 C2 0.3(14) . . . . ?
C4 N2 C3 C2 175.5(11) . . . . ?
C12 N3 C10 C11 1.2(14) . . . . ?
C7 N3 C10 C11 -177.7(10) . . . . ?
N4 C11 C10 N3 -0.8(14) . . . . ?
N2 C3 C2 N1 1.0(16) . . . . ?
C1 N1 C2 C3 -1.9(15) . . . . ?
Zn3 N1 C2 C3 -164.0(9) . . . . ?
