#------------------------------------------------------------------------------
#$Date: 2021-04-05 17:34:02 +0300 (Mon, 05 Apr 2021) $
#$Revision: 263722 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/21/7242191.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_7242191
loop_
_publ_author_name
'Yao, Shu-Li'
'Xiong, Yu-Chen'
'Tian, Xue-Mei'
'Liu, Sui-Jun'
'Xu, Hui'
'Zheng, Teng-Fei'
'Chen, Jing-Lin'
'Wen, He-Rui'
_publ_section_title
;
 A multifunctional benzothiadiazole-based fluorescence sensor for Al3+,
 Cr3+ and Fe3+
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1898
_journal_page_last               1905
_journal_paper_doi               10.1039/D1CE00060H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C30 H25 N7 O6 S Zn'
_chemical_formula_weight         677.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                64.4680(10)
_cell_angle_beta                 73.2400(10)
_cell_angle_gamma                64.4740(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1974(3)
_cell_length_b                   12.7343(3)
_cell_length_c                   12.9086(3)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.01
_cell_volume                     1486.83(7)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22594
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.853
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6483
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         6773
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0405
_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)+(0.0431P)²+1.1253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5441
_reflns_number_total             6773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00060h2.cif
_cod_data_source_block           1_a
_cod_depositor_comments          'Adding full bibliography for 7242191.cif.'
_cod_database_code               7242191
_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   0.750
_shelx_estimated_absorpt_t_max   0.797
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 1.16402(3) 0.20980(2) -0.07125(2) 0.03671(9) Uani 1 1 d . . . . .
S1 S 0.36722(7) 0.56062(7) -0.23321(8) 0.0583(2) Uani 1 1 d . . . . .
C1 C 0.8810(2) 0.38952(19) -0.0864(2) 0.0346(5) Uani 1 1 d . . . . .
H1 H 0.879518 0.397418 -0.017696 0.041 Uiso 1 1 calc R U . . .
O1 O 1.1116(2) 0.3281(3) 0.04123(18) 0.0726(7) Uani 1 1 d . . . . .
N1 N 0.98413(18) 0.31776(17) -0.13525(17) 0.0381(4) Uani 1 1 d . . . . .
C2 C 0.9458(3) 0.3349(3) -0.2343(2) 0.0549(7) Uani 1 1 d . . . . .
H2 H 0.999398 0.296506 -0.287255 0.066 Uiso 1 1 calc R U . . .
O2 O 1.0932(2) 0.1457(2) 0.10712(17) 0.0624(5) Uani 1 1 d . . . . .
N2 N 0.77783(18) 0.44999(16) -0.14893(17) 0.0341(4) Uani 1 1 d . . . . .
N3 N 0.5203(2) 0.4974(2) -0.2092(2) 0.0461(5) Uani 1 1 d . . . . .
O3 O 0.8705(3) 0.2811(3) 0.5625(2) 0.0913(9) Uani 1 1 d . . . . .
C3 C 0.8197(3) 0.4152(3) -0.2445(3) 0.0550(7) Uani 1 1 d . . . . .
H3 H 0.770651 0.441875 -0.303985 0.066 Uiso 1 1 calc R U . . .
C30 C 1.2762(10) 0.2364(11) 0.5379(9) 0.269(6) Uani 1 1 d D . . . .
H30A H 1.297666 0.310729 0.501550 0.403 Uiso 1 1 calc R U . . .
H30B H 1.316738 0.185724 0.607956 0.403 Uiso 1 1 calc DR U . . .
H30C H 1.181118 0.258404 0.555777 0.403 Uiso 1 1 calc R U . . .
N4 N 0.3146(2) 0.6745(2) -0.1871(2) 0.0462(5) Uani 1 1 d . . . . .
O4 O 0.2824(2) 0.2897(2) 0.7791(3) 0.0827(7) Uani 1 1 d . . . . .
C4 C 0.6565(2) 0.54399(19) -0.12685(19) 0.0317(4) Uani 1 1 d . . . . .
N5 N 0.31097(17) 0.85774(16) -0.09950(16) 0.0331(4) Uani 1 1 d . . . . .
O5 O 0.3906(3) 0.1515(3) 0.9254(2) 0.0800(8) Uani 1 1 d . . . . .
C5 C 0.5372(2) 0.56434(19) -0.16181(19) 0.0331(5) Uani 1 1 d . . . . .
N7 N 1.3370(8) 0.0874(8) 0.4508(8) 0.198(3) Uani 1 1 d D . . . .
C9 C 0.6532(2) 0.6182(2) -0.0754(2) 0.0361(5) Uani 1 1 d . . . . .
H9 H 0.730135 0.603529 -0.049291 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5352(2) 0.7177(2) -0.0603(2) 0.0358(5) Uani 1 1 d . . . . .
H8 H 0.535901 0.764812 -0.022086 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4214(2) 0.74627(19) -0.10009(19) 0.0314(4) Uani 1 1 d . . . . .
C10 C 0.3187(2) 0.9567(2) -0.0907(2) 0.0373(5) Uani 1 1 d . . . . .
H10 H 0.396506 0.960126 -0.082108 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1802(2) 0.8895(2) -0.1119(2) 0.0439(6) Uani 1 1 d . . . . .
H11 H 0.144003 0.840655 -0.120314 0.053 Uiso 1 1 calc R U . . .
C12 C 0.1156(2) 1.0050(2) -0.1092(2) 0.0456(6) Uani 1 1 d . . . . .
H12 H 0.025378 1.049991 -0.115647 0.055 Uiso 1 1 calc R U . . .
C13 C 1.0802(2) 0.2416(3) 0.1220(2) 0.0529(7) Uani 1 1 d . . . . .
C14 C 1.0213(2) 0.2526(3) 0.2386(2) 0.0458(6) Uani 1 1 d . . . . .
C15 C 1.0006(4) 0.3568(4) 0.2574(3) 0.0911(14) Uani 1 1 d . . . . .
H15 H 1.022348 0.422035 0.196832 0.109 Uiso 1 1 calc R U . . .
C16 C 0.9476(5) 0.3676(4) 0.3651(4) 0.1041(17) Uani 1 1 d . . . . .
H16 H 0.935096 0.438784 0.377023 0.125 Uiso 1 1 calc R U . . .
C17 C 0.9140(3) 0.2728(3) 0.4530(3) 0.0618(8) Uani 1 1 d . . . . .
C18 C 0.9252(4) 0.1719(3) 0.4347(3) 0.0704(9) Uani 1 1 d . . . . .
H18 H 0.896047 0.110211 0.493631 0.084 Uiso 1 1 calc R U . . .
C19 C 0.9806(3) 0.1612(3) 0.3270(2) 0.0608(8) Uani 1 1 d . . . . .
H19 H 0.990178 0.090982 0.314724 0.073 Uiso 1 1 calc R U . . .
C20 C 0.7520(3) 0.2611(3) 0.6204(3) 0.0580(8) Uani 1 1 d . . . . .
C21 C 0.6348(3) 0.3362(3) 0.5745(3) 0.0621(8) Uani 1 1 d . . . . .
H21 H 0.634591 0.395677 0.500333 0.075 Uiso 1 1 calc R U . . .
C22 C 0.5172(3) 0.3230(3) 0.6386(3) 0.0556(7) Uani 1 1 d . . . . .
H22 H 0.437228 0.373630 0.607497 0.067 Uiso 1 1 calc R U . . .
C23 C 0.5169(3) 0.2350(2) 0.7492(2) 0.0449(6) Uani 1 1 d . . . . .
C24 C 0.6364(3) 0.1581(3) 0.7913(2) 0.0557(7) Uani 1 1 d . . . . .
H24 H 0.637664 0.096428 0.864213 0.067 Uiso 1 1 calc R U . . .
C25 C 0.7547(3) 0.1704(3) 0.7277(3) 0.0629(8) Uani 1 1 d . . . . .
H25 H 0.835208 0.117825 0.757234 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3885(3) 0.2246(3) 0.8229(3) 0.0615(8) Uani 1 1 d . . . . .
C29 C 1.3228(10) 0.1720(12) 0.4650(10) 0.197(6) Uani 1 1 d D . . . .
C27 C 1.3776(9) 0.0269(10) 0.3709(10) 0.242(6) Uani 1 1 d D . . . .
H27A H 1.393010 -0.060243 0.411773 0.362 Uiso 1 1 calc R U . . .
H27B H 1.458322 0.037441 0.323957 0.362 Uiso 1 1 calc R U . . .
H27C H 1.308986 0.062069 0.322328 0.362 Uiso 1 1 calc R U . . .
C28 C 1.2555(9) 0.0213(11) 0.5774(8) 0.349(9) Uani 1 1 d D . . . .
H28A H 1.162525 0.051241 0.569974 0.523 Uiso 1 1 calc R U . . .
H28B H 1.265506 0.042293 0.636633 0.523 Uiso 1 1 calc DR U . . .
H28C H 1.291864 -0.067516 0.597776 0.523 Uiso 1 1 calc R U . . .
N6 N 0.20225(19) 1.04733(17) -0.09569(17) 0.0394(4) Uani 1 1 d . . . . .
O6 O 1.4069(9) 0.2195(8) 0.3587(5) 0.302(5) Uani 1 1 d D . . . .
C6 C 0.4186(2) 0.6668(2) -0.14917(19) 0.0319(4) Uani 1 1 d . . . . .
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
N1 Zn1 N6 100.37(8) . 1_645 ?
N1 Zn1 O2 99.01(8) . . ?
N6 Zn1 O2 95.31(8) 1_645 . ?
N1 Zn1 O4 96.22(9) . 1_654 ?
N6 Zn1 O4 99.12(9) 1_645 1_654 ?
O2 Zn1 O4 156.75(10) . 1_654 ?
N1 Zn1 O5 154.65(9) . 1_654 ?
N6 Zn1 O5 88.32(8) 1_645 1_654 ?
O2 Zn1 O5 103.88(8) . 1_654 ?
O4 Zn1 O5 58.70(10) 1_654 1_654 ?
N1 Zn1 O1 89.78(8) . . ?
N6 Zn1 O1 153.64(8) 1_645 . ?
O2 Zn1 O1 58.87(8) . . ?
O4 Zn1 O1 103.92(9) 1_654 . ?
O5 Zn1 O1 92.77(8) 1_654 . ?
N1 Zn1 C26 125.58(11) . 1_654 ?
N6 Zn1 C26 93.20(8) 1_645 1_654 ?
O2 Zn1 C26 132.05(11) . 1_654 ?
O4 Zn1 C26 29.37(11) 1_654 1_654 ?
O5 Zn1 C26 29.37(10) 1_654 1_654 ?
O1 Zn1 C26 100.59(8) . 1_654 ?
N1 Zn1 C13 94.54(8) . . ?
N6 Zn1 C13 124.78(10) 1_645 . ?
O2 Zn1 C13 29.58(9) . . ?
O4 Zn1 C13 131.78(10) 1_654 . ?
O5 Zn1 C13 99.96(8) 1_654 . ?
O1 Zn1 C13 29.29(9) . . ?
C26 Zn1 C13 119.65(9) 1_654 . ?
N3 S1 N4 100.88(10) . . ?
N1 C1 N2 111.2(2) . . ?
N1 C1 H1 124.4 . . ?
N2 C1 H1 124.4 . . ?
C13 O1 Zn1 85.57(19) . . ?
C1 N1 C2 105.65(19) . . ?
C1 N1 Zn1 124.75(17) . . ?
C2 N1 Zn1 129.57(16) . . ?
C3 C2 N1 110.3(2) . . ?
C3 C2 H2 124.8 . . ?
N1 C2 H2 124.8 . . ?
C13 O2 Zn1 94.28(18) . . ?
C1 N2 C3 106.76(19) . . ?
C1 N2 C4 125.51(19) . . ?
C3 N2 C4 127.23(19) . . ?
C5 N3 S1 106.50(16) . . ?
C17 O3 C20 117.7(2) . . ?
C2 C3 N2 106.1(2) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C6 N4 S1 106.49(16) . . ?
C26 O4 Zn1 93.9(2) . 1_456 ?
C9 C4 C5 118.52(19) . . ?
C9 C4 N2 121.00(19) . . ?
C5 C4 N2 120.45(18) . . ?
C10 N5 C11 106.62(18) . . ?
C10 N5 C7 124.62(18) . . ?
C11 N5 C7 128.71(19) . . ?
C26 O5 Zn1 85.4(2) . 1_456 ?
N3 C5 C4 126.8(2) . . ?
N3 C5 C6 113.28(19) . . ?
C4 C5 C6 119.92(19) . . ?
C29 N7 C27 146.5(13) . . ?
C29 N7 C28 98.0(13) . . ?
C27 N7 C28 114.9(9) . . ?
C4 C9 C8 121.5(2) . . ?
C4 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C7 C8 C9 121.9(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C7 C6 118.22(18) . . ?
C8 C7 N5 120.54(19) . . ?
C6 C7 N5 121.11(18) . . ?
N6 C10 N5 111.3(2) . . ?
N6 C10 H10 124.4 . . ?
N5 C10 H10 124.4 . . ?
C12 C11 N5 106.3(2) . . ?
C12 C11 H11 126.9 . . ?
N5 C11 H11 126.9 . . ?
C11 C12 N6 110.2(2) . . ?
C11 C12 H12 124.9 . . ?
N6 C12 H12 124.9 . . ?
O1 C13 O2 121.3(3) . . ?
O1 C13 C14 120.0(3) . . ?
O2 C13 C14 118.7(3) . . ?
O1 C13 Zn1 65.14(16) . . ?
O2 C13 Zn1 56.14(14) . . ?
C14 C13 Zn1 173.8(2) . . ?
C15 C14 C19 118.3(3) . . ?
C15 C14 C13 120.7(3) . . ?
C19 C14 C13 120.9(3) . . ?
C14 C15 C16 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 O3 120.9(3) . . ?
C16 C17 O3 118.4(3) . . ?
C17 C18 C19 119.4(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C14 C19 C18 120.9(3) . . ?
C14 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C25 C20 C21 121.0(3) . . ?
C25 C20 O3 118.2(3) . . ?
C21 C20 O3 120.6(3) . . ?
C20 C21 C22 119.5(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 118.6(3) . . ?
C24 C23 C26 120.3(3) . . ?
C22 C23 C26 121.0(3) . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C20 C25 C24 119.0(3) . . ?
C20 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
O4 C26 O5 121.9(3) . . ?
O4 C26 C23 118.6(3) . . ?
O5 C26 C23 119.5(3) . . ?
O4 C26 Zn1 56.77(17) . 1_456 ?
O5 C26 Zn1 65.24(18) . 1_456 ?
C23 C26 Zn1 174.1(2) . 1_456 ?
N7 C29 C30 147.8(17) . . ?
N7 C29 O6 95.9(10) . . ?
C30 C29 O6 115.8(12) . . ?
N7 C27 H27A 109.5 . . ?
N7 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N7 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 H28A 109.5 . . ?
N7 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N7 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C10 N6 C12 105.7(2) . . ?
C10 N6 Zn1 124.46(17) . 1_465 ?
C12 N6 Zn1 129.63(15) . 1_465 ?
N4 C6 C7 127.5(2) . . ?
N4 C6 C5 112.85(19) . . ?
C7 C6 C5 119.63(19) . . ?
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 N1 2.0552(19) . ?
Zn1 N6 2.0699(19) 1_645 ?
Zn1 O2 2.117(2) . ?
Zn1 O4 2.125(3) 1_654 ?
Zn1 O5 2.309(3) 1_654 ?
Zn1 O1 2.313(2) . ?
Zn1 C26 2.535(3) 1_654 ?
Zn1 C13 2.542(3) . ?
S1 N3 1.607(2) . ?
S1 N4 1.615(2) . ?
C1 N1 1.317(3) . ?
C1 N2 1.346(3) . ?
C1 H1 0.9300 . ?
O1 C13 1.248(4) . ?
N1 C2 1.365(3) . ?
C2 C3 1.343(4) . ?
C2 H2 0.9300 . ?
O2 C13 1.258(4) . ?
N2 C3 1.377(3) . ?
N2 C4 1.425(3) . ?
N3 C5 1.339(3) . ?
O3 C17 1.391(3) . ?
O3 C20 1.393(3) . ?
C3 H3 0.9300 . ?
C30 C29 1.358(10) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N4 C6 1.340(3) . ?
O4 C26 1.246(4) . ?
C4 C9 1.354(3) . ?
C4 C5 1.415(3) . ?
N5 C10 1.354(3) . ?
N5 C11 1.379(3) . ?
N5 C7 1.427(2) . ?
O5 C26 1.247(4) . ?
C5 C6 1.434(3) . ?
N7 C29 1.107(10) . ?
N7 C27 1.406(10) . ?
N7 C28 1.682(11) . ?
C9 C8 1.419(3) . ?
C9 H9 0.9300 . ?
C8 C7 1.354(3) . ?
C8 H8 0.9300 . ?
C7 C6 1.420(3) . ?
C10 N6 1.313(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.342(3) . ?
C11 H11 0.9300 . ?
C12 N6 1.375(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.500(4) . ?
C14 C15 1.361(4) . ?
C14 C19 1.371(4) . ?
C15 C16 1.386(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.353(4) . ?
C18 C19 1.389(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C25 1.366(5) . ?
C20 C21 1.367(4) . ?
C21 C22 1.375(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.370(4) . ?
C23 C26 1.502(4) . ?
C24 C25 1.376(4) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C29 O6 1.472(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
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
N2 C1 N1 C2 1.1(3) . . . . ?
N2 C1 N1 Zn1 179.28(15) . . . . ?
C1 N1 C2 C3 -0.8(3) . . . . ?
Zn1 N1 C2 C3 -178.9(2) . . . . ?
N1 C1 N2 C3 -0.9(3) . . . . ?
N1 C1 N2 C4 -173.3(2) . . . . ?
N4 S1 N3 C5 0.4(2) . . . . ?
N1 C2 C3 N2 0.3(4) . . . . ?
C1 N2 C3 C2 0.3(3) . . . . ?
C4 N2 C3 C2 172.5(2) . . . . ?
N3 S1 N4 C6 -0.3(2) . . . . ?
C1 N2 C4 C9 28.8(3) . . . . ?
C3 N2 C4 C9 -142.0(3) . . . . ?
C1 N2 C4 C5 -153.2(2) . . . . ?
C3 N2 C4 C5 36.0(4) . . . . ?
S1 N3 C5 C4 -179.5(2) . . . . ?
S1 N3 C5 C6 -0.4(3) . . . . ?
C9 C4 C5 N3 -177.0(2) . . . . ?
N2 C4 C5 N3 5.0(4) . . . . ?
C9 C4 C5 C6 4.0(3) . . . . ?
N2 C4 C5 C6 -174.0(2) . . . . ?
C5 C4 C9 C8 -2.5(3) . . . . ?
N2 C4 C9 C8 175.5(2) . . . . ?
C4 C9 C8 C7 -2.3(4) . . . . ?
C9 C8 C7 C6 5.5(3) . . . . ?
C9 C8 C7 N5 -170.4(2) . . . . ?
C10 N5 C7 C8 18.3(3) . . . . ?
C11 N5 C7 C8 -164.5(2) . . . . ?
C10 N5 C7 C6 -157.5(2) . . . . ?
C11 N5 C7 C6 19.8(3) . . . . ?
C11 N5 C10 N6 0.5(3) . . . . ?
C7 N5 C10 N6 178.2(2) . . . . ?
C10 N5 C11 C12 -0.3(3) . . . . ?
C7 N5 C11 C12 -178.0(2) . . . . ?
N5 C11 C12 N6 0.1(3) . . . . ?
Zn1 O1 C13 O2 1.6(3) . . . . ?
Zn1 O1 C13 C14 -176.2(2) . . . . ?
Zn1 O2 C13 O1 -1.8(3) . . . . ?
Zn1 O2 C13 C14 176.1(2) . . . . ?
O1 C13 C14 C15 0.5(4) . . . . ?
O2 C13 C14 C15 -177.4(3) . . . . ?
O1 C13 C14 C19 177.0(3) . . . . ?
O2 C13 C14 C19 -0.9(4) . . . . ?
C19 C14 C15 C16 4.1(6) . . . . ?
C13 C14 C15 C16 -179.3(4) . . . . ?
C14 C15 C16 C17 -0.9(7) . . . . ?
C15 C16 C17 C18 -3.5(7) . . . . ?
C15 C16 C17 O3 175.2(4) . . . . ?
C20 O3 C17 C18 -51.8(5) . . . . ?
C20 O3 C17 C16 129.5(4) . . . . ?
C16 C17 C18 C19 4.7(6) . . . . ?
O3 C17 C18 C19 -174.0(3) . . . . ?
C15 C14 C19 C18 -2.9(5) . . . . ?
C13 C14 C19 C18 -179.5(3) . . . . ?
C17 C18 C19 C14 -1.4(5) . . . . ?
C17 O3 C20 C25 123.8(3) . . . . ?
C17 O3 C20 C21 -60.8(4) . . . . ?
C25 C20 C21 C22 2.2(5) . . . . ?
O3 C20 C21 C22 -173.1(3) . . . . ?
C20 C21 C22 C23 0.3(5) . . . . ?
C21 C22 C23 C24 -2.7(4) . . . . ?
C21 C22 C23 C26 176.4(3) . . . . ?
C22 C23 C24 C25 2.6(4) . . . . ?
C26 C23 C24 C25 -176.5(3) . . . . ?
C21 C20 C25 C24 -2.3(5) . . . . ?
O3 C20 C25 C24 173.2(3) . . . . ?
C23 C24 C25 C20 -0.2(5) . . . . ?
Zn1 O4 C26 O5 -4.1(3) 1_456 . . . ?
Zn1 O4 C26 C23 175.8(2) 1_456 . . . ?
Zn1 O5 C26 O4 3.8(3) 1_456 . . . ?
Zn1 O5 C26 C23 -176.1(2) 1_456 . . . ?
C24 C23 C26 O4 -174.9(3) . . . . ?
C22 C23 C26 O4 6.0(4) . . . . ?
C24 C23 C26 O5 5.0(4) . . . . ?
C22 C23 C26 O5 -174.1(3) . . . . ?
C27 N7 C29 C30 172.9(13) . . . . ?
C28 N7 C29 C30 4(2) . . . . ?
C27 N7 C29 O6 -17.1(18) . . . . ?
C28 N7 C29 O6 174.4(6) . . . . ?
N5 C10 N6 C12 -0.4(3) . . . . ?
N5 C10 N6 Zn1 174.34(15) . . . 1_465 ?
C11 C12 N6 C10 0.2(3) . . . . ?
C11 C12 N6 Zn1 -174.20(18) . . . 1_465 ?
S1 N4 C6 C7 -179.7(2) . . . . ?
S1 N4 C6 C5 0.1(3) . . . . ?
C8 C7 C6 N4 175.9(2) . . . . ?
N5 C7 C6 N4 -8.2(4) . . . . ?
C8 C7 C6 C5 -3.8(3) . . . . ?
N5 C7 C6 C5 172.0(2) . . . . ?
N3 C5 C6 N4 0.2(3) . . . . ?
C4 C5 C6 N4 179.4(2) . . . . ?
N3 C5 C6 C7 180.0(2) . . . . ?
C4 C5 C6 C7 -0.8(3) . . . . ?
