#------------------------------------------------------------------------------
#$Date: 2024-10-06 09:57:42 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/23/1572364.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_1572364
loop_
_publ_author_name
'Kaya, Busra'
'Smith, Henry'
'Chen, Yanbing'
'Azad, Mahan Gholam'
'M Russell, Tiffany'
'Richardson, Vera'
'Bernhardt, Paul V.'
'Dharmasivam, Mahendiran'
'Richardson, Des R.'
_publ_section_title
;
 Targeting lysosomes by design: novel N-acridine thiosemicarbazones
 that enable direct detection of intracellular drug localization and
 overcome P-glycoprotein (Pgp)-mediated resistance.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              15109
_journal_page_last               15124
_journal_paper_doi               10.1039/d4sc04339a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C40 H30 N12 S2 Zn, C H4 O, C2 H6 O'
_chemical_formula_sum            'C43 H40 N12 O2 S2 Zn'
_chemical_formula_weight         886.36
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2024-05-31T11:16:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2024-05-31 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                100.070(2)
_cell_angle_beta                 99.897(2)
_cell_angle_gamma                103.258(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7994(5)
_cell_length_b                   13.0450(5)
_cell_length_c                   13.6798(6)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.38
_cell_measurement_theta_min      3.36
_cell_measurement_wavelength     1.54184
_cell_volume                     2134.75(15)
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'PHOTON III CPAD'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_UB_11      -0.014388
_diffrn_orient_matrix_UB_12      0.012779
_diffrn_orient_matrix_UB_13      -0.070459
_diffrn_orient_matrix_UB_21      0.021673
_diffrn_orient_matrix_UB_22      -0.066775
_diffrn_orient_matrix_UB_23      -0.026199
_diffrn_orient_matrix_UB_31      -0.078087
_diffrn_orient_matrix_UB_32      -0.043663
_diffrn_orient_matrix_UB_33      -0.012038
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34059
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        65
_diffrn_reflns_theta_max         65
_diffrn_reflns_theta_min         3.365
_diffrn_source_type              'INCOATEC I\mS DIAMONDII'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.137
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: MeOH and EtOH'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.282
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     554
_refine_ls_number_reflns         7221
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0629P)²+4.2011P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1319
_reflns_Friedel_coverage         0
_reflns_number_gt                6629
_reflns_number_total             7221
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc04339a2.cif
_cod_data_source_block           2409ZnAOAPz
_cod_depositor_comments
'Adding full bibliography for 1572360--1572364.cif.'
_cod_database_code               1572364
_shelx_estimated_absorpt_t_min   0.567
_shelx_estimated_absorpt_t_max   0.939
_shelx_shelxl_version_number     2018/1
loop_
_symmetry_equiv_pos_as_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
C1A C 0.6239(2) 0.8983(2) 0.4745(2) 0.0244(6) Uani 1 1 d . . . . .
C1B C 0.4346(3) 0.7535(3) 0.1783(2) 0.0314(7) Uani 1 1 d . . . . .
H1B H 0.484158 0.823024 0.189493 0.038 Uiso 1 1 calc R U . . .
C2A C 0.6097(3) 0.9698(3) 0.5569(2) 0.0333(7) Uani 1 1 d . . . . .
H2A H 0.642508 1.044893 0.566231 0.04 Uiso 1 1 calc R U . . .
C2B C 0.3368(3) 0.7262(3) 0.1052(3) 0.0365(8) Uani 1 1 d . . . . .
H2B H 0.321373 0.777747 0.067656 0.044 Uiso 1 1 calc R U . . .
C4A C 0.5090(3) 0.8298(3) 0.6078(2) 0.0384(8) Uani 1 1 d . . . . .
H4A H 0.467304 0.802607 0.653305 0.046 Uiso 1 1 calc R U . . .
C4B C 0.2903(3) 0.5612(3) 0.1416(2) 0.0332(7) Uani 1 1 d . . . . .
H4B H 0.240182 0.491995 0.130446 0.04 Uiso 1 1 calc R U . . .
C5A C 0.5237(2) 0.7574(3) 0.5275(2) 0.0311(7) Uani 1 1 d . . . . .
H5A H 0.493657 0.682133 0.520364 0.037 Uiso 1 1 calc R U . . .
C5B C 0.3878(2) 0.5868(2) 0.2152(2) 0.0229(6) Uani 1 1 d . . . . .
C6A C 0.6883(2) 0.9338(2) 0.4009(2) 0.0238(6) Uani 1 1 d . . . . .
C6B C 0.4191(2) 0.5086(2) 0.2730(2) 0.0230(6) Uani 1 1 d . . . . .
C7A C 0.7617(2) 0.8003(2) 0.1951(2) 0.0224(6) Uani 1 1 d . . . . .
C7B C 0.6577(2) 0.4976(2) 0.4244(2) 0.0240(6) Uani 1 1 d . . . . .
C8A C 0.7420(3) 1.0503(3) 0.4101(3) 0.0368(8) Uani 1 1 d . . . . .
H8A1 H 0.79564 1.05695 0.366761 0.055 Uiso 1 1 d R U . . .
H8A2 H 0.779626 1.083767 0.481062 0.055 Uiso 1 1 d R U . . .
H8A3 H 0.686034 1.08684 0.388404 0.055 Uiso 1 1 d R U . . .
C8B C 0.3385(3) 0.4041(3) 0.2695(3) 0.0375(8) Uani 1 1 d . . . . .
H8B1 H 0.374492 0.362467 0.310837 0.056 Uiso 1 1 d R U . . .
H8B2 H 0.312194 0.362619 0.198942 0.056 Uiso 1 1 d R U . . .
H8B3 H 0.275956 0.418854 0.296507 0.056 Uiso 1 1 d R U . . .
C9A C 0.8684(2) 0.9313(2) 0.1146(2) 0.0234(6) Uani 1 1 d . . . . .
C9B C 0.7853(2) 0.3933(2) 0.4612(2) 0.0234(6) Uani 1 1 d . . . . .
C10A C 0.9539(2) 1.0051(2) 0.1896(2) 0.0241(6) Uani 1 1 d . . . . .
C10B C 0.8260(2) 0.3367(2) 0.5369(2) 0.0241(6) Uani 1 1 d . . . . .
C11A C 0.9961(2) 0.9847(3) 0.2855(2) 0.0293(7) Uani 1 1 d . . . . .
H11A H 0.962768 0.919371 0.302733 0.035 Uiso 1 1 calc R U . . .
C11B C 0.7639(3) 0.3039(2) 0.6066(2) 0.0286(6) Uani 1 1 d . . . . .
H11B H 0.692414 0.3146 0.602101 0.034 Uiso 1 1 calc R U . . .
C12A C 1.0838(3) 1.0576(3) 0.3529(2) 0.0369(8) Uani 1 1 d . . . . .
H12A H 1.110641 1.042694 0.416607 0.044 Uiso 1 1 calc R U . . .
C12B C 0.8052(3) 0.2564(3) 0.6815(2) 0.0370(8) Uani 1 1 d . . . . .
H12B H 0.761684 0.232853 0.72718 0.044 Uiso 1 1 calc R U . . .
C13A C 1.1351(3) 1.1553(3) 0.3286(3) 0.0394(8) Uani 1 1 d . . . . .
H13A H 1.197118 1.204752 0.37538 0.047 Uiso 1 1 calc R U . . .
C13B C 0.9110(3) 0.2429(3) 0.6900(3) 0.0386(8) Uani 1 1 d . . . . .
H13B H 0.939872 0.211669 0.742639 0.046 Uiso 1 1 calc R U . . .
C14A C 1.0958(3) 1.1785(3) 0.2387(2) 0.0332(7) Uani 1 1 d . . . . .
H14A H 1.130045 1.244974 0.223911 0.04 Uiso 1 1 calc R U . . .
C14B C 0.9742(3) 0.2741(3) 0.6234(2) 0.0347(7) Uani 1 1 d . . . . .
H14B H 1.046366 0.264792 0.630021 0.042 Uiso 1 1 calc R U . . .
C15A C 1.0044(2) 1.1052(2) 0.1662(2) 0.0251(6) Uani 1 1 d . . . . .
C15B C 0.9310(2) 0.3203(2) 0.5449(2) 0.0263(6) Uani 1 1 d . . . . .
C16A C 0.8870(2) 1.0617(2) 0.0077(2) 0.0249(6) Uani 1 1 d . . . . .
C16B C 0.9541(2) 0.3902(2) 0.3965(2) 0.0258(6) Uani 1 1 d . . . . .
C17A C 0.8497(3) 1.0908(3) -0.0853(2) 0.0322(7) Uani 1 1 d . . . . .
H17A H 0.885609 1.158436 -0.096963 0.039 Uiso 1 1 calc R U . . .
C17B C 1.0204(3) 0.4121(3) 0.3271(3) 0.0343(7) Uani 1 1 d . . . . .
H17B H 1.092791 0.403191 0.338606 0.041 Uiso 1 1 calc R U . . .
C18A C 0.7635(3) 1.0232(3) -0.1574(3) 0.0378(8) Uani 1 1 d . . . . .
H18A H 0.739671 1.044084 -0.218769 0.045 Uiso 1 1 calc R U . . .
C18B C 0.9809(3) 0.4463(3) 0.2428(3) 0.0418(8) Uani 1 1 d . . . . .
H18B H 1.02632 0.461407 0.196176 0.05 Uiso 1 1 calc R U . . .
C19A C 0.7086(3) 0.9215(3) -0.1420(3) 0.0383(8) Uani 1 1 d . . . . .
H19A H 0.647965 0.875371 -0.192856 0.046 Uiso 1 1 calc R U . . .
C19B C 0.8748(3) 0.4593(3) 0.2245(3) 0.0415(8) Uani 1 1 d . . . . .
H19B H 0.846964 0.480268 0.164323 0.05 Uiso 1 1 calc R U . . .
C20A C 0.7422(3) 0.8895(3) -0.0552(2) 0.0309(7) Uani 1 1 d . . . . .
H20A H 0.705475 0.820907 -0.046221 0.037 Uiso 1 1 calc R U . . .
C20B C 0.8105(3) 0.4416(3) 0.2938(2) 0.0318(7) Uani 1 1 d . . . . .
H20B H 0.73869 0.451802 0.281208 0.038 Uiso 1 1 calc R U . . .
C21A C 0.8323(2) 0.9586(2) 0.0227(2) 0.0239(6) Uani 1 1 d . . . . .
C21B C 0.8486(2) 0.4086(2) 0.3833(2) 0.0249(6) Uani 1 1 d . . . . .
N1A N 0.57886(19) 0.7915(2) 0.46020(18) 0.0248(5) Uani 1 1 d . . . . .
N1B N 0.45996(19) 0.6840(2) 0.23317(18) 0.0251(5) Uani 1 1 d . . . . .
N2A N 0.69456(18) 0.85593(19) 0.33083(17) 0.0217(5) Uani 1 1 d . . . . .
N2B N 0.51995(18) 0.53667(19) 0.32363(17) 0.0213(5) Uani 1 1 d . . . . .
N3A N 0.7514(2) 0.88420(19) 0.25918(18) 0.0241(5) Uani 1 1 d . . . . .
N3B N 0.55636(19) 0.46078(19) 0.36880(19) 0.0250(5) Uani 1 1 d . . . . .
N4A N 0.8226(2) 0.82553(19) 0.12576(18) 0.0252(5) Uani 1 1 d . . . . .
H4A1 H 0.834346 0.771615 0.084524 0.03 Uiso 1 1 calc R U . . .
N4B N 0.6975(2) 0.4245(2) 0.4703(2) 0.0290(6) Uani 1 1 d . . . . .
N5A N 0.9715(2) 1.13236(19) 0.07751(19) 0.0260(5) Uani 1 1 d . . . . .
N5B N 0.9933(2) 0.3510(2) 0.47791(19) 0.0285(6) Uani 1 1 d . . . . .
H5B H 1.061316 0.345416 0.487473 0.034 Uiso 1 1 calc R U . . .
N6A N 0.5515(2) 0.9360(3) 0.6234(2) 0.0408(7) Uani 1 1 d . . . . .
N6B N 0.2645(2) 0.6303(2) 0.0861(2) 0.0384(7) Uani 1 1 d . . . . .
S1A S 0.71009(6) 0.66408(6) 0.18740(6) 0.02751(18) Uani 1 1 d . . . . .
S1B S 0.73843(6) 0.63043(6) 0.45672(5) 0.02580(18) Uani 1 1 d . . . . .
Zn1 Zn 0.62446(3) 0.69131(3) 0.33125(3) 0.02214(13) Uani 1 1 d . . . . .
C1 C 1.0449(3) 1.3704(3) -0.0209(3) 0.0387(8) Uani 1 1 d . . . . .
H1A H 0.972677 1.358682 -0.003319 0.058 Uiso 1 1 d R U . . .
H1Z H 1.035343 1.345096 -0.094464 0.058 Uiso 1 1 d R U . . .
H1C H 1.083137 1.447566 -0.000731 0.058 Uiso 1 1 d R U . . .
O1 O 1.10831(17) 1.31192(17) 0.03117(16) 0.0312(5) Uani 1 1 d . . . . .
H1 H 1.065949 1.259766 0.045175 0.047 Uiso 1 1 d R U . . .
C2 C 0.6054(6) 0.0679(6) 0.1313(6) 0.056(2) Uani 0.5 1 d D . P . .
H2C H 0.552771 0.070764 0.176217 0.067 Uiso 0.5 1 calc R U P . .
H2D H 0.629861 0.001499 0.134008 0.067 Uiso 0.5 1 calc R U P . .
C3 C 0.5426(6) 0.0577(6) 0.0193(6) 0.053(2) Uani 0.5 1 d D . P . .
H3A H 0.479581 -0.006437 -0.000223 0.079 Uiso 0.5 1 d R U P . .
H3B H 0.516696 0.12211 0.014651 0.079 Uiso 0.5 1 d R U P . .
H3C H 0.592725 0.050497 -0.026703 0.079 Uiso 0.5 1 d R U P . .
O2 O 0.7023(8) 0.1622(6) 0.1731(6) 0.103(3) Uani 0.5 1 d D . P . .
H2 H 0.684393 0.212181 0.20823 0.154 Uiso 0.5 1 d R U P . .
C4 C 0.5173(5) 0.3705(5) 0.0776(5) 0.0345(14) Uiso 0.5 1 d D . P . .
H4C H 0.569838 0.441397 0.111459 0.041 Uiso 0.5 1 calc R U P . .
H4D H 0.539195 0.340679 0.015004 0.041 Uiso 0.5 1 calc R U P . .
C5 C 0.5121(15) 0.2930(13) 0.1488(12) 0.133(6) Uiso 0.5 1 d D . P . .
H5Z H 0.584927 0.281197 0.168772 0.2 Uiso 0.5 1 calc R U P . .
H5C H 0.489242 0.323924 0.209555 0.2 Uiso 0.5 1 calc R U P . .
H5D H 0.458833 0.223975 0.113835 0.2 Uiso 0.5 1 calc R U P . .
O3 O 0.4068(4) 0.3799(5) 0.0551(4) 0.0528(13) Uiso 0.5 1 d D . P . .
H3 H 0.405678 0.440686 0.043074 0.079 Uiso 0.5 1 d R U P . .
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'
O O 0.0492 0.0322 '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
N1A C1A C2A 119.9(3) . . ?
N1A C1A C6A 116.9(3) . . ?
C2A C1A C6A 123.1(3) . . ?
N1B C1B C2B 121.2(3) . . ?
N6A C2A C1A 122.3(3) . . ?
N6B C2B C1B 122.1(3) . . ?
N6A C4A C5A 122.2(3) . . ?
N6B C4B C5B 122.6(3) . . ?
N1A C5A C4A 121.2(3) . . ?
N1B C5B C4B 120.2(3) . . ?
N1B C5B C6B 117.1(2) . . ?
C4B C5B C6B 122.6(3) . . ?
N2A C6A C1A 114.5(3) . . ?
N2A C6A C8A 124.2(3) . . ?
C1A C6A C8A 121.3(3) . . ?
N2B C6B C5B 115.1(2) . . ?
N2B C6B C8B 123.7(3) . . ?
C5B C6B C8B 121.2(3) . . ?
N3A C7A N4A 115.1(2) . . ?
N3A C7A S1A 129.3(2) . . ?
N4A C7A S1A 115.6(2) . . ?
N3B C7B N4B 115.3(3) . . ?
N3B C7B S1B 127.0(2) . . ?
N4B C7B S1B 117.2(2) . . ?
C21A C9A C10A 119.9(3) . . ?
C21A C9A N4A 118.3(3) . . ?
C10A C9A N4A 121.7(3) . . ?
N4B C9B C21B 126.9(3) . . ?
N4B C9B C10B 117.1(3) . . ?
C21B C9B C10B 116.1(3) . . ?
C9A C10A C11A 123.9(3) . . ?
C9A C10A C15A 117.6(3) . . ?
C11A C10A C15A 118.4(3) . . ?
C15B C10B C11B 118.6(3) . . ?
C15B C10B C9B 120.1(3) . . ?
C11B C10B C9B 121.1(3) . . ?
C12A C11A C10A 121.0(3) . . ?
C12B C11B C10B 120.9(3) . . ?
C11A C12A C13A 120.5(3) . . ?
C11B C12B C13B 119.7(3) . . ?
C14A C13A C12A 120.2(3) . . ?
C14B C13B C12B 121.0(3) . . ?
C13A C14A C15A 121.3(3) . . ?
C13B C14B C15B 119.4(3) . . ?
N5A C15A C14A 118.1(3) . . ?
N5A C15A C10A 123.3(3) . . ?
C14A C15A C10A 118.6(3) . . ?
N5B C15B C10B 120.0(3) . . ?
N5B C15B C14B 119.7(3) . . ?
C10B C15B C14B 120.3(3) . . ?
N5A C16A C17A 118.5(3) . . ?
N5A C16A C21A 123.1(3) . . ?
C17A C16A C21A 118.4(3) . . ?
N5B C16B C17B 119.1(3) . . ?
N5B C16B C21B 120.3(3) . . ?
C17B C16B C21B 120.6(3) . . ?
C18A C17A C16A 120.8(3) . . ?
C18B C17B C16B 120.0(3) . . ?
C17A C18A C19A 120.7(3) . . ?
C17B C18B C19B 120.7(3) . . ?
C20A C19A C18A 120.6(3) . . ?
C20B C19B C18B 119.8(3) . . ?
C19A C20A C21A 120.4(3) . . ?
C19B C20B C21B 121.7(3) . . ?
C9A C21A C20A 122.9(3) . . ?
C9A C21A C16A 118.0(3) . . ?
C20A C21A C16A 119.1(3) . . ?
C16B C21B C20B 117.1(3) . . ?
C16B C21B C9B 119.2(3) . . ?
C20B C21B C9B 123.7(3) . . ?
C5A N1A C1A 118.0(3) . . ?
C5A N1A Zn1 128.0(2) . . ?
C1A N1A Zn1 113.66(18) . . ?
C1B N1B C5B 117.5(3) . . ?
C1B N1B Zn1 128.6(2) . . ?
C5B N1B Zn1 112.49(18) . . ?
C6A N2A N3A 117.1(2) . . ?
C6A N2A Zn1 121.12(19) . . ?
N3A N2A Zn1 121.78(17) . . ?
C6B N2B N3B 117.0(2) . . ?
C6B N2B Zn1 120.58(19) . . ?
N3B N2B Zn1 122.41(17) . . ?
C7A N3A N2A 113.5(2) . . ?
C7B N3B N2B 113.4(2) . . ?
C7A N4A C9A 125.4(2) . . ?
C9B N4B C7B 127.7(2) . . ?
C16A N5A C15A 118.1(2) . . ?
C15B N5B C16B 122.7(3) . . ?
C4A N6A C2A 116.3(3) . . ?
C2B N6B C4B 116.3(3) . . ?
C7A S1A Zn1 94.32(10) . . ?
C7B S1B Zn1 95.12(10) . . ?
N2B Zn1 N2A 166.84(9) . . ?
N2B Zn1 N1A 100.47(9) . . ?
N2A Zn1 N1A 73.53(9) . . ?
N2B Zn1 N1B 74.01(9) . . ?
N2A Zn1 N1B 93.83(9) . . ?
N1A Zn1 N1B 87.81(9) . . ?
N2B Zn1 S1B 79.74(6) . . ?
N2A Zn1 S1B 111.27(6) . . ?
N1A Zn1 S1B 88.13(6) . . ?
N1B Zn1 S1B 152.22(7) . . ?
N2B Zn1 S1A 104.39(7) . . ?
N2A Zn1 S1A 81.00(6) . . ?
N1A Zn1 S1A 154.53(7) . . ?
N1B Zn1 S1A 93.73(6) . . ?
S1B Zn1 S1A 101.56(3) . . ?
O2 C2 C3 116.1(6) . . ?
C2 C3 C3 108.7(8) . 2_655 ?
O3 C4 C5 103.2(8) . . ?
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
C1A N1A 1.345(4) . ?
C1A C2A 1.398(4) . ?
C1A C6A 1.476(4) . ?
C1B N1B 1.335(4) . ?
C1B C2B 1.390(5) . ?
C2A N6A 1.340(4) . ?
C2B N6B 1.327(5) . ?
C4A N6A 1.332(5) . ?
C4A C5A 1.387(5) . ?
C4B N6B 1.337(4) . ?
C4B C5B 1.393(4) . ?
C5A N1A 1.329(4) . ?
C5B N1B 1.340(4) . ?
C5B C6B 1.480(4) . ?
C6A N2A 1.297(4) . ?
C6A C8A 1.491(4) . ?
C6B N2B 1.291(4) . ?
C6B C8B 1.497(4) . ?
C7A N3A 1.325(4) . ?
C7A N4A 1.364(4) . ?
C7A S1A 1.725(3) . ?
C7B N3B 1.319(4) . ?
C7B N4B 1.373(4) . ?
C7B S1B 1.737(3) . ?
C9A C21A 1.398(4) . ?
C9A C10A 1.401(4) . ?
C9A N4A 1.416(4) . ?
C9B N4B 1.299(4) . ?
C9B C21B 1.459(4) . ?
C9B C10B 1.465(4) . ?
C10A C11A 1.423(4) . ?
C10A C15A 1.434(4) . ?
C10B C15B 1.397(4) . ?
C10B C11B 1.405(4) . ?
C11A C12A 1.365(5) . ?
C11B C12B 1.378(4) . ?
C12A C13A 1.415(5) . ?
C12B C13B 1.393(5) . ?
C13A C14A 1.359(5) . ?
C13B C14B 1.371(5) . ?
C14A C15A 1.422(4) . ?
C14B C15B 1.414(4) . ?
C15A N5A 1.348(4) . ?
C15B N5B 1.367(4) . ?
C16A N5A 1.345(4) . ?
C16A C17A 1.428(4) . ?
C16A C21A 1.433(4) . ?
C16B N5B 1.370(4) . ?
C16B C17B 1.402(4) . ?
C16B C21B 1.412(4) . ?
C17A C18A 1.357(5) . ?
C17B C18B 1.366(5) . ?
C18A C19A 1.421(5) . ?
C18B C19B 1.393(5) . ?
C19A C20A 1.360(5) . ?
C19B C20B 1.373(5) . ?
C20A C21A 1.429(4) . ?
C20B C21B 1.413(4) . ?
N1A Zn1 2.249(3) . ?
N1B Zn1 2.266(2) . ?
N2A N3A 1.369(3) . ?
N2A Zn1 2.131(2) . ?
N2B N3B 1.380(3) . ?
N2B Zn1 2.124(2) . ?
S1A Zn1 2.4238(8) . ?
S1B Zn1 2.4191(8) . ?
C1 O1 1.421(4) . ?
C2 O2 1.480(8) . ?
C2 C3 1.571(8) . ?
C3 C3 1.583(14) 2_655 ?
C4 O3 1.432(7) . ?
C4 C5 1.519(9) . ?
