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#$Date: 2025-07-06 19:54:30 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/86/7718650.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_7718650
loop_
_publ_author_name
'Singh, Anupam'
'Patel, Riya'
'Daripa, Samrat'
'Bharty, M. K.'
'Butcher, R. J.'
'Hira, Sumit Kumar'
'Prasad, Lal Bahadur'
_publ_section_title
;
 Structural insights and in vitro and in vivo anticancer
 evaluation of dithiocarbamate-based metal complexes against murine
 lymphoma.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9187
_journal_page_last               9200
_journal_paper_doi               10.1039/d5dt00666j
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C30 H40 N2 O2 S4 Zn'
_chemical_formula_sum            'C30 H40 N2 O2 S4 Zn'
_chemical_formula_weight         654.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-26 deposited with the CCDC.	2025-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.3690(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.91790(10)
_cell_length_b                   9.938
_cell_length_c                   22.65500(10)
_cell_measurement_reflns_used    223325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.7010
_cell_measurement_theta_min      2.9590
_cell_volume                     6606.34(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            361955
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         84.358
_diffrn_reflns_theta_min         3.012
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.614
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.505
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.233
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     758
_refine_ls_number_reflns         14006
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0352P)²+2.1876P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12829
_reflns_number_total             14006
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00666j2.cif
_cod_data_source_block           shelx_CCDC5
_cod_depositor_comments
'Adding full bibliography for 7718644--7718650.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718650
_shelx_shelxl_version_number     2018/3
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 1.05325(2) 0.09546(2) 0.50830(2) 0.04480(6) Uani 1 1 d . . . . .
S1A S 1.04456(2) 0.02164(4) 0.40695(2) 0.04759(9) Uani 1 1 d . . . . .
S2A S 1.02046(2) -0.16654(4) 0.49225(2) 0.03973(8) Uani 1 1 d . . . . .
S3A S 1.11106(2) 0.06513(4) 0.60348(2) 0.04975(9) Uani 1 1 d . . . . .
S4A S 1.10453(2) 0.28994(4) 0.51655(2) 0.05068(9) Uani 1 1 d . . . . .
O1A O 0.84774(5) 0.06174(16) 0.13995(6) 0.0766(4) Uani 1 1 d . . . . .
O2A O 1.31515(5) 0.25138(16) 0.45858(7) 0.0763(4) Uani 1 1 d . . . . .
N1A N 1.00102(4) -0.21080(11) 0.36951(5) 0.0388(2) Uani 1 1 d . . . . .
N2A N 1.17594(4) 0.25310(13) 0.61855(6) 0.0459(3) Uani 1 1 d . . . . .
C1A C 1.01909(4) -0.12745(14) 0.41638(6) 0.0374(3) Uani 1 1 d . . . . .
C2A C 1.00450(5) -0.18444(15) 0.30671(7) 0.0442(3) Uani 1 1 d . . . . .
H2AA H 1.010411 -0.268848 0.289164 0.053 Uiso 1 1 calc R U . . .
H2AB H 1.030375 -0.125835 0.310844 0.053 Uiso 1 1 calc R U . . .
C3A C 0.96246(5) -0.12054(15) 0.26184(7) 0.0443(3) Uani 1 1 d . . . . .
C4A C 0.94605(6) 0.00231(16) 0.27453(8) 0.0519(4) Uani 1 1 d . . . . .
H4AA H 0.960849 0.046177 0.311673 0.062 Uiso 1 1 calc R U . . .
C5A C 0.90810(6) 0.06044(19) 0.23285(8) 0.0584(4) Uani 1 1 d . . . . .
H5AA H 0.897772 0.143443 0.241849 0.070 Uiso 1 1 calc R U . . .
C6A C 0.88535(6) -0.00431(18) 0.17772(8) 0.0559(4) Uani 1 1 d . . . . .
C7A C 0.90118(6) -0.12594(18) 0.16387(8) 0.0576(4) Uani 1 1 d . . . . .
H7AA H 0.886270 -0.169710 0.126743 0.069 Uiso 1 1 calc R U . . .
C8A C 0.93962(6) -0.18235(17) 0.20594(7) 0.0533(4) Uani 1 1 d . . . . .
H8AA H 0.950384 -0.264156 0.196325 0.064 Uiso 1 1 calc R U . . .
C9A C 0.82328(8) -0.0002(3) 0.08267(10) 0.0851(7) Uani 1 1 d . . . . .
H9AA H 0.797972 0.055639 0.060811 0.128 Uiso 1 1 calc R U . . .
H9AB H 0.843073 -0.011799 0.057826 0.128 Uiso 1 1 calc R U . . .
H9AC H 0.812259 -0.086439 0.090654 0.128 Uiso 1 1 calc R U . . .
C10A C 0.98124(5) -0.34281(14) 0.37933(7) 0.0415(3) Uani 1 1 d . . . . .
H10A H 0.973222 -0.335731 0.417755 0.050 Uiso 1 1 calc R U . . .
C11A C 0.93810(6) -0.37827(17) 0.32737(9) 0.0574(4) Uani 1 1 d . . . . .
H11A H 0.944895 -0.389016 0.288652 0.069 Uiso 1 1 calc R U . . .
H11B H 0.915959 -0.306428 0.322022 0.069 Uiso 1 1 calc R U . . .
C12A C 0.91853(7) -0.50928(19) 0.34366(11) 0.0706(5) Uani 1 1 d . . . . .
H12A H 0.910253 -0.496413 0.381163 0.085 Uiso 1 1 calc R U . . .
H12B H 0.891165 -0.533015 0.310241 0.085 Uiso 1 1 calc R U . . .
C13A C 0.95283(8) -0.62271(18) 0.35363(10) 0.0684(5) Uani 1 1 d . . . . .
H13A H 0.940313 -0.703206 0.366229 0.082 Uiso 1 1 calc R U . . .
H13B H 0.958637 -0.641925 0.314829 0.082 Uiso 1 1 calc R U . . .
C14A C 0.99704(7) -0.58658(17) 0.40275(10) 0.0662(5) Uani 1 1 d . . . . .
H14A H 1.019059 -0.657739 0.405484 0.079 Uiso 1 1 calc R U . . .
H14B H 0.991911 -0.580092 0.442748 0.079 Uiso 1 1 calc R U . . .
C15A C 1.01661(6) -0.45358(16) 0.38877(9) 0.0540(4) Uani 1 1 d . . . . .
H15A H 1.043488 -0.430216 0.423051 0.065 Uiso 1 1 calc R U . . .
H15B H 1.025532 -0.462955 0.351590 0.065 Uiso 1 1 calc R U . . .
C16A C 1.13527(5) 0.20846(15) 0.58352(7) 0.0423(3) Uani 1 1 d . . . . .
C17A C 1.19685(5) 0.37053(16) 0.59898(8) 0.0503(4) Uani 1 1 d . . . . .
H17A H 1.214952 0.418735 0.635687 0.060 Uiso 1 1 calc R U . . .
H17B H 1.172908 0.430513 0.575293 0.060 Uiso 1 1 calc R U . . .
C18A C 1.22686(5) 0.33453(16) 0.55994(7) 0.0476(3) Uani 1 1 d . . . . .
C19A C 1.25884(6) 0.42710(18) 0.55354(8) 0.0559(4) Uani 1 1 d . . . . .
H19A H 1.261268 0.510444 0.572987 0.067 Uiso 1 1 calc R U . . .
C20A C 1.28701(6) 0.3968(2) 0.51869(9) 0.0624(4) Uani 1 1 d . . . . .
H20A H 1.307795 0.460588 0.514302 0.075 Uiso 1 1 calc R U . . .
C21A C 1.28471(6) 0.27311(19) 0.49031(8) 0.0570(4) Uani 1 1 d . . . . .
C22A C 1.25248(7) 0.18096(19) 0.49516(9) 0.0625(4) Uani 1 1 d . . . . .
H22A H 1.250043 0.097812 0.475544 0.075 Uiso 1 1 calc R U . . .
C23A C 1.22386(6) 0.21303(17) 0.52931(9) 0.0592(4) Uani 1 1 d . . . . .
H23A H 1.201970 0.150957 0.531717 0.071 Uiso 1 1 calc R U . . .
C24A C 1.31759(8) 0.1190(2) 0.43630(11) 0.0798(6) Uani 1 1 d . . . . .
H24A H 1.339941 0.116130 0.414990 0.120 Uiso 1 1 calc R U . . .
H24B H 1.326101 0.057439 0.470715 0.120 Uiso 1 1 calc R U . . .
H24C H 1.288393 0.093807 0.408145 0.120 Uiso 1 1 calc R U . . .
C25A C 1.20157(5) 0.18802(18) 0.67852(7) 0.0521(4) Uani 1 1 d . . . . .
H25A H 1.187916 0.099159 0.678901 0.062 Uiso 1 1 calc R U . . .
C26A C 1.19570(7) 0.2663(2) 0.73298(9) 0.0698(5) Uani 1 1 d . . . . .
H26A H 1.163514 0.275129 0.728097 0.084 Uiso 1 1 calc R U . . .
H26B H 1.208301 0.355916 0.733741 0.084 Uiso 1 1 calc R U . . .
C27A C 1.21980(8) 0.1944(3) 0.79420(9) 0.0820(6) Uani 1 1 d . . . . .
H27A H 1.217260 0.248255 0.828652 0.098 Uiso 1 1 calc R U . . .
H27B H 1.205010 0.108673 0.795125 0.098 Uiso 1 1 calc R U . . .
C28A C 1.26949(7) 0.1709(3) 0.80178(9) 0.0793(6) Uani 1 1 d . . . . .
H28A H 1.285001 0.256759 0.805355 0.095 Uiso 1 1 calc R U . . .
H28B H 1.283415 0.120614 0.839734 0.095 Uiso 1 1 calc R U . . .
C29A C 1.27511(7) 0.0941(2) 0.74726(10) 0.0763(6) Uani 1 1 d . . . . .
H29A H 1.262224 0.004793 0.746212 0.092 Uiso 1 1 calc R U . . .
H29B H 1.307318 0.084191 0.752481 0.092 Uiso 1 1 calc R U . . .
C30A C 1.25180(6) 0.1654(2) 0.68586(9) 0.0635(5) Uani 1 1 d . . . . .
H30A H 1.254524 0.111216 0.651592 0.076 Uiso 1 1 calc R U . . .
H30B H 1.266540 0.251201 0.684999 0.076 Uiso 1 1 calc R U . . .
Zn2 Zn 0.53373(2) 0.50029(2) -0.05647(2) 0.04861(6) Uani 1 1 d . . . . .
S1B S 0.59797(2) 0.50690(4) -0.09859(2) 0.05810(11) Uani 1 1 d . . . . .
S2B S 0.53423(2) 0.28646(4) -0.09832(2) 0.05027(9) Uani 1 1 d . . . . .
S3B S 0.44222(2) 0.49737(3) -0.05435(2) 0.04411(8) Uani 1 1 d . . . . .
S4B S 0.49769(2) 0.70317(4) -0.09129(2) 0.05031(9) Uani 1 1 d . . . . .
O1B O 0.81689(5) 0.2988(2) 0.01334(8) 0.0932(5) Uani 1 1 d . . . . .
O2B O 0.22057(5) 0.66334(19) -0.26926(8) 0.0882(5) Uani 1 1 d . . . . .
N1B N 0.60255(5) 0.26398(14) -0.14680(6) 0.0500(3) Uani 1 1 d . . . . .
N2B N 0.41940(4) 0.76009(11) -0.07151(6) 0.0397(2) Uani 1 1 d . . . . .
C1B C 0.58074(5) 0.34427(15) -0.11812(7) 0.0454(3) Uani 1 1 d . . . . .
C2B C 0.64066(6) 0.3158(2) -0.16589(8) 0.0576(4) Uani 1 1 d . . . . .
H2BA H 0.634832 0.409803 -0.177181 0.069 Uiso 1 1 calc R U . . .
H2BB H 0.641222 0.267668 -0.202888 0.069 Uiso 1 1 calc R U . . .
C3B C 0.68722(6) 0.30487(16) -0.11780(8) 0.0506(4) Uani 1 1 d . . . . .
C4B C 0.72541(7) 0.3043(2) -0.13690(10) 0.0689(5) Uani 1 1 d . . . . .
H4BA H 0.721721 0.304882 -0.179253 0.083 Uiso 1 1 calc R U . . .
C5B C 0.76926(7) 0.3029(3) -0.09471(11) 0.0785(6) Uani 1 1 d . . . . .
H5BA H 0.794338 0.303202 -0.109018 0.094 Uiso 1 1 calc R U . . .
C6B C 0.77547(7) 0.3011(2) -0.03254(10) 0.0652(5) Uani 1 1 d . . . . .
C7B C 0.73777(7) 0.3006(2) -0.01235(9) 0.0638(4) Uani 1 1 d . . . . .
H7BA H 0.741668 0.299392 0.030065 0.077 Uiso 1 1 calc R U . . .
C8B C 0.69451(6) 0.30181(19) -0.05422(8) 0.0591(4) Uani 1 1 d . . . . .
H8BA H 0.669587 0.300548 -0.039586 0.071 Uiso 1 1 calc R U . . .
C9B C 0.85679(8) 0.2781(4) -0.00489(16) 0.1220(12) Uani 1 1 d . . . . .
H9BA H 0.883308 0.278656 0.031335 0.183 Uiso 1 1 calc R U . . .
H9BB H 0.854597 0.192919 -0.025633 0.183 Uiso 1 1 calc R U . . .
H9BC H 0.859185 0.348763 -0.032578 0.183 Uiso 1 1 calc R U . . .
C10B C 0.5867(2) 0.1238(7) -0.1639(2) 0.0454(10) Uani 0.628(8) 1 d D . P A 1
H10B H 0.572014 0.094888 -0.133555 0.054 Uiso 0.628(8) 1 calc R U P A 1
C11B C 0.62495(18) 0.0233(6) -0.1591(3) 0.0856(15) Uani 0.628(8) 1 d D U P A 1
H11C H 0.646855 0.026236 -0.117611 0.103 Uiso 0.628(8) 1 calc R U P A 1
H11D H 0.640621 0.046534 -0.188635 0.103 Uiso 0.628(8) 1 calc R U P A 1
C12B C 0.6047(2) -0.1186(6) -0.1728(4) 0.1047(17) Uani 0.628(8) 1 d D U P A 1
H12C H 0.628682 -0.181834 -0.172539 0.126 Uiso 0.628(8) 1 calc R U P A 1
H12D H 0.592052 -0.145110 -0.140437 0.126 Uiso 0.628(8) 1 calc R U P A 1
C13B C 0.5678(3) -0.1240(8) -0.2354(4) 0.1150(18) Uani 0.628(8) 1 d D U P A 1
H13C H 0.581221 -0.107324 -0.267985 0.138 Uiso 0.628(8) 1 calc R U P A 1
H13D H 0.554495 -0.213346 -0.241642 0.138 Uiso 0.628(8) 1 calc R U P A 1
C14B C 0.5305(2) -0.0215(6) -0.2402(3) 0.1062(16) Uani 0.628(8) 1 d D U P A 1
H14C H 0.508646 -0.024316 -0.281678 0.127 Uiso 0.628(8) 1 calc R U P A 1
H14D H 0.514699 -0.043784 -0.210746 0.127 Uiso 0.628(8) 1 calc R U P A 1
C15B C 0.55024(19) 0.1184(5) -0.2270(2) 0.0809(13) Uani 0.628(8) 1 d D U P A 1
H15C H 0.526169 0.181694 -0.227827 0.097 Uiso 0.628(8) 1 calc R U P A 1
H15D H 0.563296 0.144444 -0.259028 0.097 Uiso 0.628(8) 1 calc R U P A 1
C10D C 0.5852(7) 0.1276(16) -0.1657(6) 0.078(3) Uani 0.372(8) 1 d D U P A 2
H10C H 0.558570 0.114842 -0.151765 0.093 Uiso 0.372(8) 1 calc R U P A 2
C11D C 0.6199(4) 0.0250(9) -0.1325(5) 0.090(2) Uani 0.372(8) 1 d D U P A 2
H11E H 0.629477 0.043532 -0.088234 0.108 Uiso 0.372(8) 1 calc R U P A 2
H11F H 0.646404 0.032567 -0.146435 0.108 Uiso 0.372(8) 1 calc R U P A 2
C12D C 0.6014(4) -0.1181(10) -0.1439(5) 0.101(2) Uani 0.372(8) 1 d D U P A 2
H12E H 0.625121 -0.181687 -0.123210 0.121 Uiso 0.372(8) 1 calc R U P A 2
H12F H 0.576380 -0.128892 -0.127010 0.121 Uiso 0.372(8) 1 calc R U P A 2
C13D C 0.5851(5) -0.1452(10) -0.2124(6) 0.110(2) Uani 0.372(8) 1 d D U P A 2
H13E H 0.570737 -0.233112 -0.219810 0.132 Uiso 0.372(8) 1 calc R U P A 2
H13F H 0.611096 -0.147166 -0.227654 0.132 Uiso 0.372(8) 1 calc R U P A 2
C14D C 0.5511(4) -0.0394(10) -0.2488(5) 0.106(2) Uani 0.372(8) 1 d D U P A 2
H14E H 0.543759 -0.057375 -0.292998 0.127 Uiso 0.372(8) 1 calc R U P A 2
H14F H 0.523210 -0.046636 -0.238119 0.127 Uiso 0.372(8) 1 calc R U P A 2
C15D C 0.5696(4) 0.1029(10) -0.2355(4) 0.096(2) Uani 0.372(8) 1 d D U P A 2
H15E H 0.546016 0.167084 -0.256110 0.115 Uiso 0.372(8) 1 calc R U P A 2
H15F H 0.594969 0.114953 -0.251516 0.115 Uiso 0.372(8) 1 calc R U P A 2
C16B C 0.44998(5) 0.66587(14) -0.07137(6) 0.0393(3) Uani 1 1 d . . . . .
C17B C 0.37711(5) 0.72787(15) -0.05784(7) 0.0446(3) Uani 1 1 d . . . . .
H17C H 0.371487 0.797388 -0.031097 0.054 Uiso 1 1 calc R U . . .
H17D H 0.381223 0.643564 -0.035159 0.054 Uiso 1 1 calc R U . . .
C18B C 0.33587(5) 0.71612(15) -0.11507(8) 0.0468(3) Uani 1 1 d . . . . .
C19B C 0.33493(6) 0.62808(18) -0.16294(8) 0.0558(4) Uani 1 1 d . . . . .
H19B H 0.360859 0.578556 -0.161052 0.067 Uiso 1 1 calc R U . . .
C20B C 0.29606(7) 0.6128(2) -0.21339(9) 0.0653(5) Uani 1 1 d . . . . .
H20B H 0.296026 0.553469 -0.245135 0.078 Uiso 1 1 calc R U . . .
C21B C 0.25704(6) 0.6858(2) -0.21688(10) 0.0653(5) Uani 1 1 d . . . . .
C22B C 0.25725(6) 0.7740(2) -0.17019(10) 0.0681(5) Uani 1 1 d . . . . .
H22B H 0.231254 0.823225 -0.172138 0.082 Uiso 1 1 calc R U . . .
C23B C 0.29673(6) 0.78902(19) -0.11995(9) 0.0577(4) Uani 1 1 d . . . . .
H23B H 0.296862 0.849818 -0.088692 0.069 Uiso 1 1 calc R U . . .
C24B C 0.18046(7) 0.7425(3) -0.27653(14) 0.1017(9) Uani 1 1 d . . . . .
H24D H 0.157457 0.717994 -0.314571 0.153 Uiso 1 1 calc R U . . .
H24E H 0.169336 0.726338 -0.242096 0.153 Uiso 1 1 calc R U . . .
H24F H 0.187726 0.836149 -0.277784 0.153 Uiso 1 1 calc R U . . .
C25B C 0.42675(5) 0.90200(13) -0.08761(7) 0.0417(3) Uani 1 1 d . . . . .
H25B H 0.459763 0.914368 -0.077029 0.050 Uiso 1 1 calc R U . . .
C26B C 0.41021(7) 1.00561(15) -0.05012(8) 0.0538(4) Uani 1 1 d . . . . .
H26C H 0.423584 0.987717 -0.006004 0.065 Uiso 1 1 calc R U . . .
H26D H 0.377323 1.000806 -0.060518 0.065 Uiso 1 1 calc R U . . .
C27B C 0.42430(7) 1.14523(17) -0.06548(9) 0.0623(4) Uani 1 1 d . . . . .
H27C H 0.413101 1.212451 -0.042843 0.075 Uiso 1 1 calc R U . . .
H27D H 0.457293 1.151093 -0.052051 0.075 Uiso 1 1 calc R U . . .
C28B C 0.40580(7) 1.17471(16) -0.13438(9) 0.0645(5) Uani 1 1 d . . . . .
H28C H 0.416849 1.261765 -0.142661 0.077 Uiso 1 1 calc R U . . .
H28D H 0.372794 1.178794 -0.146893 0.077 Uiso 1 1 calc R U . . .
C29B C 0.42005(7) 1.06808(17) -0.17237(9) 0.0627(5) Uani 1 1 d . . . . .
H29C H 0.452788 1.072070 -0.163945 0.075 Uiso 1 1 calc R U . . .
H29D H 0.405599 1.085995 -0.216284 0.075 Uiso 1 1 calc R U . . .
C30B C 0.40673(6) 0.92737(15) -0.15697(7) 0.0509(4) Uani 1 1 d . . . . .
H30C H 0.373797 0.919808 -0.169472 0.061 Uiso 1 1 calc R U . . .
H30D H 0.418031 0.860519 -0.179660 0.061 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 0.0181 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'
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'
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'
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
S1A Zn1 S3A 132.759(18) . . ?
S1A Zn1 S2A 105.877(15) . 3_756 ?
S3A Zn1 S2A 119.564(16) . 3_756 ?
S1A Zn1 S4A 101.053(15) . . ?
S3A Zn1 S4A 75.281(14) . . ?
S2A Zn1 S4A 111.019(16) 3_756 . ?
S1A Zn1 S2A 69.744(12) . . ?
S3A Zn1 S2A 98.099(14) . . ?
S2A Zn1 S2A 88.179(13) 3_756 . ?
S4A Zn1 S2A 160.605(15) . . ?
C1A S1A Zn1 93.64(5) . . ?
C1A S2A Zn1 101.66(4) . 3_756 ?
C1A S2A Zn1 79.35(5) . . ?
Zn1 S2A Zn1 91.822(13) 3_756 . ?
C16A S3A Zn1 85.48(5) . . ?
C16A S4A Zn1 82.02(5) . . ?
C6A O1A C9A 117.67(17) . . ?
C21A O2A C24A 117.07(16) . . ?
C1A N1A C2A 121.26(12) . . ?
C1A N1A C10A 121.30(12) . . ?
C2A N1A C10A 117.05(11) . . ?
C16A N2A C17A 120.45(13) . . ?
C16A N2A C25A 121.98(13) . . ?
C17A N2A C25A 117.56(12) . . ?
N1A C1A S1A 122.19(11) . . ?
N1A C1A S2A 121.50(10) . . ?
S1A C1A S2A 116.26(8) . . ?
N1A C2A C3A 114.31(12) . . ?
N1A C2A H2AA 108.7 . . ?
C3A C2A H2AA 108.7 . . ?
N1A C2A H2AB 108.7 . . ?
C3A C2A H2AB 108.7 . . ?
H2AA C2A H2AB 107.6 . . ?
C8A C3A C4A 117.76(15) . . ?
C8A C3A C2A 120.70(14) . . ?
C4A C3A C2A 121.52(14) . . ?
C5A C4A C3A 120.98(15) . . ?
C5A C4A H4AA 119.5 . . ?
C3A C4A H4AA 119.5 . . ?
C4A C5A C6A 120.24(16) . . ?
C4A C5A H5AA 119.9 . . ?
C6A C5A H5AA 119.9 . . ?
O1A C6A C7A 124.70(16) . . ?
O1A C6A C5A 115.45(16) . . ?
C7A C6A C5A 119.85(16) . . ?
C6A C7A C8A 119.19(15) . . ?
C6A C7A H7AA 120.4 . . ?
C8A C7A H7AA 120.4 . . ?
C3A C8A C7A 121.96(16) . . ?
C3A C8A H8AA 119.0 . . ?
C7A C8A H8AA 119.0 . . ?
O1A C9A H9AA 109.5 . . ?
O1A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
O1A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
N1A C10A C11A 112.94(12) . . ?
N1A C10A C15A 110.33(12) . . ?
C11A C10A C15A 111.04(13) . . ?
N1A C10A H10A 107.4 . . ?
C11A C10A H10A 107.4 . . ?
C15A C10A H10A 107.4 . . ?
C10A C11A C12A 109.19(15) . . ?
C10A C11A H11A 109.8 . . ?
C12A C11A H11A 109.8 . . ?
C10A C11A H11B 109.8 . . ?
C12A C11A H11B 109.8 . . ?
H11A C11A H11B 108.3 . . ?
C13A C12A C11A 110.97(17) . . ?
C13A C12A H12A 109.4 . . ?
C11A C12A H12A 109.4 . . ?
C13A C12A H12B 109.4 . . ?
C11A C12A H12B 109.4 . . ?
H12A C12A H12B 108.0 . . ?
C14A C13A C12A 111.21(15) . . ?
C14A C13A H13A 109.4 . . ?
C12A C13A H13A 109.4 . . ?
C14A C13A H13B 109.4 . . ?
C12A C13A H13B 109.4 . . ?
H13A C13A H13B 108.0 . . ?
C13A C14A C15A 112.26(15) . . ?
C13A C14A H14A 109.2 . . ?
C15A C14A H14A 109.2 . . ?
C13A C14A H14B 109.2 . . ?
C15A C14A H14B 109.2 . . ?
H14A C14A H14B 107.9 . . ?
C10A C15A C14A 109.99(15) . . ?
C10A C15A H15A 109.7 . . ?
C14A C15A H15A 109.7 . . ?
C10A C15A H15B 109.7 . . ?
C14A C15A H15B 109.7 . . ?
H15A C15A H15B 108.2 . . ?
N2A C16A S4A 121.60(12) . . ?
N2A C16A S3A 121.44(12) . . ?
S4A C16A S3A 116.96(8) . . ?
N2A C17A C18A 113.45(13) . . ?
N2A C17A H17A 108.9 . . ?
C18A C17A H17A 108.9 . . ?
N2A C17A H17B 108.9 . . ?
C18A C17A H17B 108.9 . . ?
H17A C17A H17B 107.7 . . ?
C23A C18A C19A 117.60(16) . . ?
C23A C18A C17A 122.97(14) . . ?
C19A C18A C17A 119.44(15) . . ?
C20A C19A C18A 120.83(17) . . ?
C20A C19A H19A 119.6 . . ?
C18A C19A H19A 119.6 . . ?
C21A C20A C19A 120.80(16) . . ?
C21A C20A H20A 119.6 . . ?
C19A C20A H20A 119.6 . . ?
O2A C21A C20A 116.25(16) . . ?
O2A C21A C22A 124.67(18) . . ?
C20A C21A C22A 119.08(17) . . ?
C21A C22A C23A 119.71(17) . . ?
C21A C22A H22A 120.1 . . ?
C23A C22A H22A 120.1 . . ?
C18A C23A C22A 121.93(16) . . ?
C18A C23A H23A 119.0 . . ?
C22A C23A H23A 119.0 . . ?
O2A C24A H24A 109.5 . . ?
O2A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
O2A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
N2A C25A C26A 110.73(15) . . ?
N2A C25A C30A 113.23(14) . . ?
C26A C25A C30A 111.44(14) . . ?
N2A C25A H25A 107.0 . . ?
C26A C25A H25A 107.0 . . ?
C30A C25A H25A 107.0 . . ?
C25A C26A C27A 110.41(18) . . ?
C25A C26A H26A 109.6 . . ?
C27A C26A H26A 109.6 . . ?
C25A C26A H26B 109.6 . . ?
C27A C26A H26B 109.6 . . ?
H26A C26A H26B 108.1 . . ?
C28A C27A C26A 111.29(19) . . ?
C28A C27A H27A 109.4 . . ?
C26A C27A H27A 109.4 . . ?
C28A C27A H27B 109.4 . . ?
C26A C27A H27B 109.4 . . ?
H27A C27A H27B 108.0 . . ?
C29A C28A C27A 111.18(17) . . ?
C29A C28A H28A 109.4 . . ?
C27A C28A H28A 109.4 . . ?
C29A C28A H28B 109.4 . . ?
C27A C28A H28B 109.4 . . ?
H28A C28A H28B 108.0 . . ?
C28A C29A C30A 111.64(18) . . ?
C28A C29A H29A 109.3 . . ?
C30A C29A H29A 109.3 . . ?
C28A C29A H29B 109.3 . . ?
C30A C29A H29B 109.3 . . ?
H29A C29A H29B 108.0 . . ?
C29A C30A C25A 109.89(17) . . ?
C29A C30A H30A 109.7 . . ?
C25A C30A H30A 109.7 . . ?
C29A C30A H30B 109.7 . . ?
C25A C30A H30B 109.7 . . ?
H30A C30A H30B 108.2 . . ?
S4B Zn2 S2B 135.982(18) . . ?
S4B Zn2 S3B 107.871(16) . 3_665 ?
S2B Zn2 S3B 113.443(15) . 3_665 ?
S4B Zn2 S1B 101.831(16) . . ?
S2B Zn2 S1B 75.923(15) . . ?
S3B Zn2 S1B 112.726(18) 3_665 . ?
S4B Zn2 S3B 68.942(13) . . ?
S2B Zn2 S3B 97.571(14) . . ?
S3B Zn2 S3B 87.940(14) 3_665 . ?
S1B Zn2 S3B 159.296(17) . . ?
C1B S1B Zn2 81.48(5) . . ?
C1B S2B Zn2 85.15(5) . . ?
C16B S3B Zn2 101.75(5) . 3_665 ?
C16B S3B Zn2 77.33(5) . . ?
Zn2 S3B Zn2 92.059(14) 3_665 . ?
C16B S4B Zn2 94.79(5) . . ?
C6B O1B C9B 117.8(2) . . ?
C21B O2B C24B 117.1(2) . . ?
C1B N1B C2B 120.48(14) . . ?
C1B N1B C10D 119.9(8) . . ?
C2B N1B C10D 119.3(8) . . ?
C1B N1B C10B 120.7(3) . . ?
C2B N1B C10B 118.7(3) . . ?
C16B N2B C17B 121.64(12) . . ?
C16B N2B C25B 120.23(12) . . ?
C17B N2B C25B 118.10(11) . . ?
N1B C1B S1B 121.60(12) . . ?
N1B C1B S2B 120.95(12) . . ?
S1B C1B S2B 117.45(9) . . ?
N1B C2B C3B 115.61(14) . . ?
N1B C2B H2BA 108.4 . . ?
C3B C2B H2BA 108.4 . . ?
N1B C2B H2BB 108.4 . . ?
C3B C2B H2BB 108.4 . . ?
H2BA C2B H2BB 107.4 . . ?
C4B C3B C8B 116.80(17) . . ?
C4B C3B C2B 119.28(16) . . ?
C8B C3B C2B 123.85(15) . . ?
C3B C4B C5B 121.98(18) . . ?
C3B C4B H4BA 119.0 . . ?
C5B C4B H4BA 119.0 . . ?
C6B C5B C4B 120.04(18) . . ?
C6B C5B H5BA 120.0 . . ?
C4B C5B H5BA 120.0 . . ?
C5B C6B O1B 125.32(19) . . ?
C5B C6B C7B 119.00(19) . . ?
O1B C6B C7B 115.68(19) . . ?
C8B C7B C6B 120.74(18) . . ?
C8B C7B H7BA 119.6 . . ?
C6B C7B H7BA 119.6 . . ?
C7B C8B C3B 121.44(17) . . ?
C7B C8B H8BA 119.3 . . ?
C3B C8B H8BA 119.3 . . ?
O1B C9B H9BA 109.5 . . ?
O1B C9B H9BB 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
O1B C9B H9BC 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
N1B C10B C15B 111.4(4) . . ?
N1B C10B C11B 114.3(5) . . ?
C15B C10B C11B 112.0(4) . . ?
N1B C10B H10B 106.2 . . ?
C15B C10B H10B 106.2 . . ?
C11B C10B H10B 106.2 . . ?
C10B C11B C12B 109.3(5) . . ?
C10B C11B H11C 109.8 . . ?
C12B C11B H11C 109.8 . . ?
C10B C11B H11D 109.8 . . ?
C12B C11B H11D 109.8 . . ?
H11C C11B H11D 108.3 . . ?
C13B C12B C11B 111.1(5) . . ?
C13B C12B H12C 109.4 . . ?
C11B C12B H12C 109.4 . . ?
C13B C12B H12D 109.4 . . ?
C11B C12B H12D 109.4 . . ?
H12C C12B H12D 108.0 . . ?
C14B C13B C12B 112.1(5) . . ?
C14B C13B H13C 109.2 . . ?
C12B C13B H13C 109.2 . . ?
C14B C13B H13D 109.2 . . ?
C12B C13B H13D 109.2 . . ?
H13C C13B H13D 107.9 . . ?
C15B C14B C13B 110.8(5) . . ?
C15B C14B H14C 109.5 . . ?
C13B C14B H14C 109.5 . . ?
C15B C14B H14D 109.5 . . ?
C13B C14B H14D 109.5 . . ?
H14C C14B H14D 108.1 . . ?
C14B C15B C10B 110.7(5) . . ?
C14B C15B H15C 109.5 . . ?
C10B C15B H15C 109.5 . . ?
C14B C15B H15D 109.5 . . ?
C10B C15B H15D 109.5 . . ?
H15C C15B H15D 108.1 . . ?
N1B C10D C11D 110.1(11) . . ?
N1B C10D C15D 114.8(12) . . ?
C11D C10D C15D 110.8(10) . . ?
N1B C10D H10C 106.9 . . ?
C11D C10D H10C 106.9 . . ?
C15D C10D H10C 106.9 . . ?
C10D C11D C12D 112.3(10) . . ?
C10D C11D H11E 109.1 . . ?
C12D C11D H11E 109.1 . . ?
C10D C11D H11F 109.1 . . ?
C12D C11D H11F 109.1 . . ?
H11E C11D H11F 107.9 . . ?
C13D C12D C11D 109.2(8) . . ?
C13D C12D H12E 109.8 . . ?
C11D C12D H12E 109.8 . . ?
C13D C12D H12F 109.8 . . ?
C11D C12D H12F 109.8 . . ?
H12E C12D H12F 108.3 . . ?
C12D C13D C14D 112.6(8) . . ?
C12D C13D H13E 109.1 . . ?
C14D C13D H13E 109.1 . . ?
C12D C13D H13F 109.1 . . ?
C14D C13D H13F 109.1 . . ?
H13E C13D H13F 107.8 . . ?
C15D C14D C13D 112.4(8) . . ?
C15D C14D H14E 109.1 . . ?
C13D C14D H14E 109.1 . . ?
C15D C14D H14F 109.1 . . ?
C13D C14D H14F 109.1 . . ?
H14E C14D H14F 107.9 . . ?
C14D C15D C10D 109.5(10) . . ?
C14D C15D H15E 109.8 . . ?
C10D C15D H15E 109.8 . . ?
C14D C15D H15F 109.8 . . ?
C10D C15D H15F 109.8 . . ?
H15E C15D H15F 108.2 . . ?
N2B C16B S4B 121.15(11) . . ?
N2B C16B S3B 121.81(11) . . ?
S4B C16B S3B 116.98(8) . . ?
N2B C17B C18B 113.72(12) . . ?
N2B C17B H17C 108.8 . . ?
C18B C17B H17C 108.8 . . ?
N2B C17B H17D 108.8 . . ?
C18B C17B H17D 108.8 . . ?
H17C C17B H17D 107.7 . . ?
C23B C18B C19B 117.73(16) . . ?
C23B C18B C17B 120.56(15) . . ?
C19B C18B C17B 121.63(14) . . ?
C20B C19B C18B 120.97(17) . . ?
C20B C19B H19B 119.5 . . ?
C18B C19B H19B 119.5 . . ?
C19B C20B C21B 120.26(19) . . ?
C19B C20B H20B 119.9 . . ?
C21B C20B H20B 119.9 . . ?
C22B C21B O2B 124.95(19) . . ?
C22B C21B C20B 119.79(17) . . ?
O2B C21B C20B 115.3(2) . . ?
C21B C22B C23B 119.29(17) . . ?
C21B C22B H22B 120.4 . . ?
C23B C22B H22B 120.4 . . ?
C18B C23B C22B 121.95(18) . . ?
C18B C23B H23B 119.0 . . ?
C22B C23B H23B 119.0 . . ?
O2B C24B H24D 109.5 . . ?
O2B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
O2B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
N2B C25B C30B 111.49(12) . . ?
N2B C25B C26B 113.54(12) . . ?
C30B C25B C26B 111.49(13) . . ?
N2B C25B H25B 106.6 . . ?
C30B C25B H25B 106.6 . . ?
C26B C25B H25B 106.6 . . ?
C25B C26B C27B 108.51(14) . . ?
C25B C26B H26C 110.0 . . ?
C27B C26B H26C 110.0 . . ?
C25B C26B H26D 110.0 . . ?
C27B C26B H26D 110.0 . . ?
H26C C26B H26D 108.4 . . ?
C28B C27B C26B 111.65(15) . . ?
C28B C27B H27C 109.3 . . ?
C26B C27B H27C 109.3 . . ?
C28B C27B H27D 109.3 . . ?
C26B C27B H27D 109.3 . . ?
H27C C27B H27D 108.0 . . ?
C27B C28B C29B 111.57(15) . . ?
C27B C28B H28C 109.3 . . ?
C29B C28B H28C 109.3 . . ?
C27B C28B H28D 109.3 . . ?
C29B C28B H28D 109.3 . . ?
H28C C28B H28D 108.0 . . ?
C28B C29B C30B 111.26(15) . . ?
C28B C29B H29C 109.4 . . ?
C30B C29B H29C 109.4 . . ?
C28B C29B H29D 109.4 . . ?
C30B C29B H29D 109.4 . . ?
H29C C29B H29D 108.0 . . ?
C25B C30B C29B 109.70(13) . . ?
C25B C30B H30C 109.7 . . ?
C29B C30B H30C 109.7 . . ?
C25B C30B H30D 109.7 . . ?
C29B C30B H30D 109.7 . . ?
H30C C30B H30D 108.2 . . ?
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 S1A 2.3438(4) . ?
Zn1 S3A 2.3465(4) . ?
Zn1 S2A 2.3819(4) 3_756 ?
Zn1 S4A 2.4694(4) . ?
Zn1 S2A 2.7761(4) . ?
S1A C1A 1.7224(14) . ?
S2A C1A 1.7498(14) . ?
S3A C16A 1.7340(15) . ?
S4A C16A 1.7181(15) . ?
O1A C6A 1.374(2) . ?
O1A C9A 1.420(2) . ?
O2A C21A 1.370(2) . ?
O2A C24A 1.420(3) . ?
N1A C1A 1.3236(18) . ?
N1A C2A 1.4835(18) . ?
N1A C10A 1.4933(17) . ?
N2A C16A 1.3339(18) . ?
N2A C17A 1.469(2) . ?
N2A C25A 1.488(2) . ?
C2A C3A 1.514(2) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?
C3A C8A 1.384(2) . ?
C3A C4A 1.387(2) . ?
C4A C5A 1.380(2) . ?
C4A H4AA 0.9300 . ?
C5A C6A 1.384(2) . ?
C5A H5AA 0.9300 . ?
C6A C7A 1.377(3) . ?
C7A C8A 1.386(3) . ?
C7A H7AA 0.9300 . ?
C8A H8AA 0.9300 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10A C11A 1.516(2) . ?
C10A C15A 1.518(2) . ?
C10A H10A 0.9800 . ?
C11A C12A 1.529(2) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A C13A 1.515(3) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A C14A 1.509(3) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C15A 1.528(2) . ?
C14A H14A 0.9700 . ?
C14A H14B 0.9700 . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C17A C18A 1.513(2) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C18A C23A 1.381(2) . ?
C18A C19A 1.391(2) . ?
C19A C20A 1.381(3) . ?
C19A H19A 0.9300 . ?
C20A C21A 1.378(3) . ?
C20A H20A 0.9300 . ?
C21A C22A 1.383(3) . ?
C22A C23A 1.384(3) . ?
C22A H22A 0.9300 . ?
C23A H23A 0.9300 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A C26A 1.517(3) . ?
C25A C30A 1.525(2) . ?
C25A H25A 0.9800 . ?
C26A C27A 1.529(3) . ?
C26A H26A 0.9700 . ?
C26A H26B 0.9700 . ?
C27A C28A 1.509(3) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C28A C29A 1.508(3) . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C29A C30A 1.525(3) . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C30A H30A 0.9700 . ?
C30A H30B 0.9700 . ?
Zn2 S4B 2.3184(4) . ?
Zn2 S2B 2.3290(4) . ?
Zn2 S3B 2.3833(4) 3_665 ?
Zn2 S1B 2.4606(5) . ?
Zn2 S3B 2.8449(4) . ?
S1B C1B 1.7156(16) . ?
S2B C1B 1.7336(16) . ?
S3B C16B 1.7517(14) . ?
S4B C16B 1.7136(15) . ?
O1B C6B 1.372(2) . ?
O1B C9B 1.434(3) . ?
O2B C21B 1.373(2) . ?
O2B C24B 1.434(3) . ?
N1B C1B 1.338(2) . ?
N1B C2B 1.471(2) . ?
N1B C10D 1.471(17) . ?
N1B C10B 1.487(7) . ?
N2B C16B 1.3298(18) . ?
N2B C17B 1.4711(18) . ?
N2B C25B 1.4918(17) . ?
C2B C3B 1.511(2) . ?
C2B H2BA 0.9700 . ?
C2B H2BB 0.9700 . ?
C3B C4B 1.380(2) . ?
C3B C8B 1.386(2) . ?
C4B C5B 1.391(3) . ?
C4B H4BA 0.9300 . ?
C5B C6B 1.360(3) . ?
C5B H5BA 0.9300 . ?
C6B C7B 1.380(3) . ?
C7B C8B 1.374(3) . ?
C7B H7BA 0.9300 . ?
C8B H8BA 0.9300 . ?
C9B H9BA 0.9600 . ?
C9B H9BB 0.9600 . ?
C9B H9BC 0.9600 . ?
C10B C15B 1.517(6) . ?
C10B C11B 1.524(6) . ?
C10B H10B 0.9800 . ?
C11B C12B 1.535(7) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C13B 1.515(8) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C14B 1.514(7) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15B 1.510(6) . ?
C14B H14C 0.9700 . ?
C14B H14D 0.9700 . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C10D C11D 1.498(12) . ?
C10D C15D 1.520(13) . ?
C10D H10C 0.9800 . ?
C11D C12D 1.525(10) . ?
C11D H11E 0.9700 . ?
C11D H11F 0.9700 . ?
C12D C13D 1.498(11) . ?
C12D H12E 0.9700 . ?
C12D H12F 0.9700 . ?
C13D C14D 1.531(11) . ?
C13D H13E 0.9700 . ?
C13D H13F 0.9700 . ?
C14D C15D 1.519(11) . ?
C14D H14E 0.9700 . ?
C14D H14F 0.9700 . ?
C15D H15E 0.9700 . ?
C15D H15F 0.9700 . ?
C17B C18B 1.509(2) . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C18B C23B 1.385(2) . ?
C18B C19B 1.387(2) . ?
C19B C20B 1.381(3) . ?
C19B H19B 0.9300 . ?
C20B C21B 1.388(3) . ?
C20B H20B 0.9300 . ?
C21B C22B 1.372(3) . ?
C22B C23B 1.390(3) . ?
C22B H22B 0.9300 . ?
C23B H23B 0.9300 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B C30B 1.517(2) . ?
C25B C26B 1.522(2) . ?
C25B H25B 0.9800 . ?
C26B C27B 1.527(2) . ?
C26B H26C 0.9700 . ?
C26B H26D 0.9700 . ?
C27B C28B 1.512(3) . ?
C27B H27C 0.9700 . ?
C27B H27D 0.9700 . ?
C28B C29B 1.515(3) . ?
C28B H28C 0.9700 . ?
C28B H28D 0.9700 . ?
C29B C30B 1.529(2) . ?
C29B H29C 0.9700 . ?
C29B H29D 0.9700 . ?
C30B H30C 0.9700 . ?
C30B H30D 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2A H2AB S1A 0.97 2.55 3.0188(15) 110.0 . yes
C10A H10A S2A 0.98 2.50 3.0213(15) 113.0 . yes
C25A H25A S3A 0.98 2.47 3.0355(15) 116.1 . yes
C9B H9BC S3A 0.96 3.00 3.939(3) 167.2 2_755 yes
C10B^a H10B^a S2B 0.98 2.49 2.997(6) 111.7 . yes
C10D^b H10C^b S2B 0.98 2.35 2.972(17) 120.8 . yes
C17B H17D S3B 0.97 2.52 3.0342(15) 112.7 . yes
C25B H25B S4B 0.98 2.47 2.9727(15) 111.2 . yes
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
C2A N1A C1A S1A 4.18(18) . . . . ?
C10A N1A C1A S1A 176.81(10) . . . . ?
C2A N1A C1A S2A -173.12(10) . . . . ?
C10A N1A C1A S2A -0.49(18) . . . . ?
Zn1 S1A C1A N1A 172.33(11) . . . . ?
Zn1 S1A C1A S2A -10.23(7) . . . . ?
Zn1 S2A C1A N1A -84.12(11) 3_756 . . . ?
Zn1 S2A C1A N1A -173.79(12) . . . . ?
Zn1 S2A C1A S1A 98.43(7) 3_756 . . . ?
Zn1 S2A C1A S1A 8.76(6) . . . . ?
C1A N1A C2A C3A -98.75(16) . . . . ?
C10A N1A C2A C3A 88.32(15) . . . . ?
N1A C2A C3A C8A -122.29(16) . . . . ?
N1A C2A C3A C4A 58.98(19) . . . . ?
C8A C3A C4A C5A 0.3(3) . . . . ?
C2A C3A C4A C5A 179.05(16) . . . . ?
C3A C4A C5A C6A 0.8(3) . . . . ?
C9A O1A C6A C7A 0.4(3) . . . . ?
C9A O1A C6A C5A 179.75(19) . . . . ?
C4A C5A C6A O1A 179.33(17) . . . . ?
C4A C5A C6A C7A -1.3(3) . . . . ?
O1A C6A C7A C8A 179.96(18) . . . . ?
C5A C6A C7A C8A 0.6(3) . . . . ?
C4A C3A C8A C7A -0.9(3) . . . . ?
C2A C3A C8A C7A -179.73(15) . . . . ?
C6A C7A C8A C3A 0.5(3) . . . . ?
C1A N1A C10A C11A 140.99(14) . . . . ?
C2A N1A C10A C11A -46.08(17) . . . . ?
C1A N1A C10A C15A -94.08(16) . . . . ?
C2A N1A C10A C15A 78.85(16) . . . . ?
N1A C10A C11A C12A -175.94(14) . . . . ?
C15A C10A C11A C12A 59.5(2) . . . . ?
C10A C11A C12A C13A -58.3(2) . . . . ?
C11A C12A C13A C14A 55.8(2) . . . . ?
C12A C13A C14A C15A -54.0(2) . . . . ?
N1A C10A C15A C14A 176.53(13) . . . . ?
C11A C10A C15A C14A -57.46(19) . . . . ?
C13A C14A C15A C10A 54.5(2) . . . . ?
C17A N2A C16A S4A -3.1(2) . . . . ?
C25A N2A C16A S4A 176.29(12) . . . . ?
C17A N2A C16A S3A 176.73(11) . . . . ?
C25A N2A C16A S3A -3.8(2) . . . . ?
Zn1 S4A C16A N2A 175.29(13) . . . . ?
Zn1 S4A C16A S3A -4.57(8) . . . . ?
Zn1 S3A C16A N2A -175.08(13) . . . . ?
Zn1 S3A C16A S4A 4.78(8) . . . . ?
C16A N2A C17A C18A -90.63(17) . . . . ?
C25A N2A C17A C18A 89.92(17) . . . . ?
N2A C17A C18A C23A 19.4(2) . . . . ?
N2A C17A C18A C19A -161.18(14) . . . . ?
C23A C18A C19A C20A -1.2(3) . . . . ?
C17A C18A C19A C20A 179.41(16) . . . . ?
C18A C19A C20A C21A -1.2(3) . . . . ?
C24A O2A C21A C20A 171.63(18) . . . . ?
C24A O2A C21A C22A -8.7(3) . . . . ?
C19A C20A C21A O2A -177.86(17) . . . . ?
C19A C20A C21A C22A 2.5(3) . . . . ?
O2A C21A C22A C23A 178.99(18) . . . . ?
C20A C21A C22A C23A -1.4(3) . . . . ?
C19A C18A C23A C22A 2.3(3) . . . . ?
C17A C18A C23A C22A -178.31(17) . . . . ?
C21A C22A C23A C18A -1.0(3) . . . . ?
C16A N2A C25A C26A -99.80(18) . . . . ?
C17A N2A C25A C26A 79.64(18) . . . . ?
C16A N2A C25A C30A 134.20(16) . . . . ?
C17A N2A C25A C30A -46.4(2) . . . . ?
N2A C25A C26A C27A 176.68(16) . . . . ?
C30A C25A C26A C27A -56.3(2) . . . . ?
C25A C26A C27A C28A 55.7(3) . . . . ?
C26A C27A C28A C29A -55.8(3) . . . . ?
C27A C28A C29A C30A 56.3(3) . . . . ?
C28A C29A C30A C25A -56.1(2) . . . . ?
N2A C25A C30A C29A -178.00(16) . . . . ?
C26A C25A C30A C29A 56.4(2) . . . . ?
C2B N1B C1B S1B -3.7(2) . . . . ?
C10D N1B C1B S1B -176.7(6) . . . . ?
C10B N1B C1B S1B -179.3(2) . . . . ?
C2B N1B C1B S2B 177.24(12) . . . . ?
C10D N1B C1B S2B 4.2(6) . . . . ?
C10B N1B C1B S2B 1.6(3) . . . . ?
Zn2 S1B C1B N1B -178.81(13) . . . . ?
Zn2 S1B C1B S2B 0.32(8) . . . . ?
Zn2 S2B C1B N1B 178.80(13) . . . . ?
Zn2 S2B C1B S1B -0.34(8) . . . . ?
C1B N1B C2B C3B 88.90(19) . . . . ?
C10D N1B C2B C3B -98.0(6) . . . . ?
C10B N1B C2B C3B -95.3(3) . . . . ?
N1B C2B C3B C4B 156.95(17) . . . . ?
N1B C2B C3B C8B -26.4(2) . . . . ?
C8B C3B C4B C5B -1.0(3) . . . . ?
C2B C3B C4B C5B 175.9(2) . . . . ?
C3B C4B C5B C6B 0.4(4) . . . . ?
C4B C5B C6B O1B 179.6(2) . . . . ?
C4B C5B C6B C7B 0.1(3) . . . . ?
C9B O1B C6B C5B -9.1(4) . . . . ?
C9B O1B C6B C7B 170.4(2) . . . . ?
C5B C6B C7B C8B 0.0(3) . . . . ?
O1B C6B C7B C8B -179.56(18) . . . . ?
C6B C7B C8B C3B -0.6(3) . . . . ?
C4B C3B C8B C7B 1.1(3) . . . . ?
C2B C3B C8B C7B -175.69(18) . . . . ?
C1B N1B C10B C15B 86.6(5) . . . . ?
C2B N1B C10B C15B -89.1(5) . . . . ?
C1B N1B C10B C11B -145.2(4) . . . . ?
C2B N1B C10B C11B 39.0(5) . . . . ?
N1B C10B C11B C12B 175.5(4) . . . . ?
C15B C10B C11B C12B -56.6(7) . . . . ?
C10B C11B C12B C13B 55.2(7) . . . . ?
C11B C12B C13B C14B -55.7(8) . . . . ?
C12B C13B C14B C15B 55.6(8) . . . . ?
C13B C14B C15B C10B -55.7(7) . . . . ?
N1B C10B C15B C14B -173.1(4) . . . . ?
C11B C10B C15B C14B 57.5(7) . . . . ?
C1B N1B C10D C11D -117.9(11) . . . . ?
C2B N1B C10D C11D 69.0(13) . . . . ?
C1B N1B C10D C15D 116.3(12) . . . . ?
C2B N1B C10D C15D -56.9(14) . . . . ?
N1B C10D C11D C12D 172.5(10) . . . . ?
C15D C10D C11D C12D -59.4(17) . . . . ?
C10D C11D C12D C13D 57.0(14) . . . . ?
C11D C12D C13D C14D -53.5(14) . . . . ?
C12D C13D C14D C15D 53.9(14) . . . . ?
C13D C14D C15D C10D -53.7(14) . . . . ?
N1B C10D C15D C14D -178.1(10) . . . . ?
C11D C10D C15D C14D 56.4(17) . . . . ?
C17B N2B C16B S4B 176.59(11) . . . . ?
C25B N2B C16B S4B -1.57(18) . . . . ?
C17B N2B C16B S3B -0.49(19) . . . . ?
C25B N2B C16B S3B -178.65(10) . . . . ?
Zn2 S4B C16B N2B 168.26(11) . . . . ?
Zn2 S4B C16B S3B -14.52(8) . . . . ?
Zn2 S3B C16B N2B -81.28(12) 3_665 . . . ?
Zn2 S3B C16B N2B -170.76(12) . . . . ?
Zn2 S3B C16B S4B 101.52(8) 3_665 . . . ?
Zn2 S3B C16B S4B 12.05(7) . . . . ?
C16B N2B C17B C18B -100.64(15) . . . . ?
C25B N2B C17B C18B 77.56(16) . . . . ?
N2B C17B C18B C23B -127.27(15) . . . . ?
N2B C17B C18B C19B 55.87(19) . . . . ?
C23B C18B C19B C20B -0.7(3) . . . . ?
C17B C18B C19B C20B 176.28(16) . . . . ?
C18B C19B C20B C21B -0.1(3) . . . . ?
C24B O2B C21B C22B 2.7(3) . . . . ?
C24B O2B C21B C20B -176.39(19) . . . . ?
C19B C20B C21B C22B 0.4(3) . . . . ?
C19B C20B C21B O2B 179.56(17) . . . . ?
O2B C21B C22B C23B -178.98(18) . . . . ?
C20B C21B C22B C23B 0.1(3) . . . . ?
C19B C18B C23B C22B 1.2(3) . . . . ?
C17B C18B C23B C22B -175.81(16) . . . . ?
C21B C22B C23B C18B -0.9(3) . . . . ?
C16B N2B C25B C30B 89.48(16) . . . . ?
C17B N2B C25B C30B -88.75(16) . . . . ?
C16B N2B C25B C26B -143.58(14) . . . . ?
C17B N2B C25B C26B 38.19(18) . . . . ?
N2B C25B C26B C27B 173.78(13) . . . . ?
C30B C25B C26B C27B -59.28(19) . . . . ?
C25B C26B C27B C28B 57.2(2) . . . . ?
C26B C27B C28B C29B -55.7(2) . . . . ?
C27B C28B C29B C30B 54.4(2) . . . . ?
N2B C25B C30B C29B -173.08(14) . . . . ?
C26B C25B C30B C29B 58.86(19) . . . . ?
C28B C29B C30B C25B -55.5(2) . . . . ?
