#------------------------------------------------------------------------------
#$Date: 2024-04-19 00:23:44 +0200 (Fri 19 de Apr de 2024) $
#$Revision: 291274 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/14/1571460.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_1571460
loop_
_publ_author_name
'Seo, W. T. Michael'
'Riffel, Madeline N.'
'Oliver, Allen Grayson'
'Tsui, Emily Y.'
_publ_section_title
;
 Metal-Cation-Induced Shifts in Thiolate Redox and Reduced Sulfur
 Speciation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC01025F
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C28 H28 S4 Zn, 2(C8 H20 N)'
_chemical_formula_sum            'C44 H68 N2 S4 Zn'
_chemical_formula_weight         818.61
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;FinalCif V131 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-02-12 deposited with the CCDC.	2024-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6496(8)
_cell_length_b                   15.6496(8)
_cell_length_c                   18.1435(13)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.2205
_cell_measurement_theta_min      2.594
_cell_volume                     4443.5(5)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2021)'
_computing_data_collection       'Bruker APEX-4 (Bruker, 2021)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2021)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material
'FinalCIF (Kratzert, 2023)/CIFTAB (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'CCD Area Detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker APEX-II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       'combination of ω and φ-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'Bruker TRIUMPH curved-graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64360
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.718
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35.0
_diffrn_source_type              Siemens
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  0.7868
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.578
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.236
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details
;
 Flack x determined using 1825 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0280P)²+3.9134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1018
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4662
_reflns_number_total             5113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc01025f2.cif
_cod_data_source_block           ms041165
_cod_original_cell_volume        4443.5(6)
_cod_database_code               1571460
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.664
_shelx_estimated_absorpt_t_max   0.839
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.96053(3) -0.03947(3) 0.500000 0.04457(19) Uani 1 2 d S T P . .
S1 S 0.93035(8) 0.10652(7) 0.49083(7) 0.0629(4) Uani 1 1 d . . . . .
S2 S 0.89834(8) -0.09409(6) 0.60801(5) 0.0492(3) Uani 1 1 d . . . . .
C1 C 0.9792(3) 0.1600(3) 0.5647(3) 0.0558(13) Uani 1 1 d . . . . .
C2 C 1.0091(2) 0.1202(2) 0.6281(2) 0.0426(9) Uani 1 1 d . . . . .
H2 H 1.006101 0.059676 0.631589 0.051 Uiso 1 1 calc R U . . .
C3 C 1.0432(3) 0.1663(3) 0.6864(3) 0.0513(11) Uani 1 1 d . . . . .
H3 H 1.062869 0.136886 0.728888 0.062 Uiso 1 1 calc R U . . .
C4 C 1.0491(3) 0.2547(3) 0.6836(4) 0.0702(16) Uani 1 1 d . . . . .
C5 C 1.0208(4) 0.2940(3) 0.6206(5) 0.100(3) Uani 1 1 d . . . . .
H5 H 1.025220 0.354425 0.616911 0.120 Uiso 1 1 calc R U . . .
C6 C 0.9866(4) 0.2496(3) 0.5630(4) 0.093(2) Uani 1 1 d . . . . .
H6 H 0.967393 0.279812 0.520729 0.112 Uiso 1 1 calc R U . . .
C7 C 1.0856(4) 0.3045(3) 0.7474(4) 0.095(2) Uani 1 1 d . . . . .
H7A H 1.090257 0.267208 0.790612 0.142 Uiso 1 1 calc R U . . .
H7B H 1.047991 0.352752 0.758885 0.142 Uiso 1 1 calc R U . . .
H7C H 1.142442 0.325986 0.734189 0.142 Uiso 1 1 calc R U . . .
C8 C 0.9115(3) -0.2055(3) 0.6075(2) 0.0434(9) Uani 1 1 d . . . . .
C9 C 0.9567(3) -0.2498(3) 0.5546(3) 0.0485(10) Uani 1 1 d . . . . .
H9 H 0.981545 -0.219318 0.514715 0.058 Uiso 1 1 calc R U . . .
C10 C 0.9667(3) -0.3370(3) 0.5583(3) 0.0638(14) Uani 1 1 d . . . . .
H10 H 0.997730 -0.365336 0.520529 0.077 Uiso 1 1 calc R U . . .
C11 C 0.9335(4) -0.3838(3) 0.6146(4) 0.0843(19) Uani 1 1 d . . . . .
C12 C 0.8876(5) -0.3408(4) 0.6665(4) 0.095(2) Uani 1 1 d . . . . .
H12 H 0.862433 -0.371992 0.705752 0.114 Uiso 1 1 calc R U . . .
C13 C 0.8765(4) -0.2530(3) 0.6639(3) 0.0639(13) Uani 1 1 d . . . . .
H13 H 0.844498 -0.225277 0.701447 0.077 Uiso 1 1 calc R U . . .
C14 C 0.9493(6) -0.4798(4) 0.6192(6) 0.143(4) Uani 1 1 d . . . . .
H14A H 0.955607 -0.503156 0.569338 0.215 Uiso 1 1 calc R U . . .
H14B H 0.900882 -0.507385 0.643760 0.215 Uiso 1 1 calc R U . . .
H14C H 1.001662 -0.490548 0.647336 0.215 Uiso 1 1 calc R U . . .
N1 N 0.8352(19) 0.175(2) 0.243(2) 0.040(4) Uani 0.5 1 d . . P A -1
C19 C 0.8615(6) 0.2085(7) 0.1778(5) 0.058(3) Uani 0.5 1 d . . P A -1
H19A H 0.832490 0.176695 0.137842 0.070 Uiso 0.5 1 calc R U P A -1
H19B H 0.923476 0.197039 0.172970 0.070 Uiso 0.5 1 calc R U P A -1
C20 C 0.8483(10) 0.2986(12) 0.1645(11) 0.047(5) Uani 0.5 1 d . . P A -1
H20A H 0.865741 0.312509 0.114021 0.071 Uiso 0.5 1 calc R U P A -1
H20B H 0.882493 0.331935 0.199405 0.071 Uiso 0.5 1 calc R U P A -1
H20C H 0.787679 0.312364 0.170998 0.071 Uiso 0.5 1 calc R U P A -1
C21 C 0.8826(6) 0.2256(7) 0.3151(6) 0.060(3) Uani 0.5 1 d . . P A -1
H21A H 0.861869 0.285312 0.316527 0.072 Uiso 0.5 1 calc R U P A -1
H21B H 0.864185 0.197502 0.361362 0.072 Uiso 0.5 1 calc R U P A -1
C22 C 0.9768(8) 0.2265(10) 0.3128(9) 0.074(4) Uani 0.5 1 d . . P A -1
H22A H 0.998736 0.258923 0.354995 0.110 Uiso 0.5 1 calc R U P A -1
H22B H 0.995945 0.253420 0.266951 0.110 Uiso 0.5 1 calc R U P A -1
H22C H 0.998345 0.167744 0.315061 0.110 Uiso 0.5 1 calc R U P A -1
C23 C 0.7417(4) 0.1922(5) 0.2641(4) 0.0378(17) Uani 0.5 1 d . . P A -1
H23A H 0.736728 0.254572 0.271830 0.045 Uiso 0.5 1 calc R U P A -1
H23B H 0.706893 0.178446 0.220096 0.045 Uiso 0.5 1 calc R U P A -1
C24 C 0.699(2) 0.1502(16) 0.3286(13) 0.080(8) Uani 0.5 1 d . . P A -1
H24A H 0.638952 0.169082 0.331145 0.120 Uiso 0.5 1 calc R U P A -1
H24B H 0.728196 0.166065 0.374129 0.120 Uiso 0.5 1 calc R U P A -1
H24C H 0.700415 0.087975 0.322467 0.120 Uiso 0.5 1 calc R U P A -1
C25 C 0.8600(6) 0.0839(6) 0.2599(8) 0.069(3) Uani 0.5 1 d . . P A -1
H25A H 0.922786 0.077564 0.255720 0.083 Uiso 0.5 1 calc R U P A -1
H25B H 0.843346 0.069739 0.311056 0.083 Uiso 0.5 1 calc R U P A -1
C26 C 0.8187(11) 0.0257(10) 0.2096(8) 0.078(4) Uani 0.5 1 d . . P A -1
H26A H 0.841113 -0.032132 0.217240 0.116 Uiso 0.5 1 calc R U P A -1
H26B H 0.829965 0.043625 0.158779 0.116 Uiso 0.5 1 calc R U P A -1
H26C H 0.756974 0.025964 0.218647 0.116 Uiso 0.5 1 calc R U P A -1
N2 N 0.7813(6) 0.2369(6) 0.7718(5) 0.059(2) Uani 0.5 1 d . . P B -1
C27 C 0.7199(10) 0.1801(8) 0.8155(10) 0.121(7) Uani 0.5 1 d . . P B -1
H27A H 0.748242 0.125108 0.826984 0.146 Uiso 0.5 1 calc R U P B -1
H27B H 0.668717 0.167811 0.785277 0.146 Uiso 0.5 1 calc R U P B -1
C28 C 0.6925(9) 0.2245(9) 0.8882(10) 0.105(6) Uani 0.5 1 d . . P B -1
H28A H 0.662553 0.183309 0.919689 0.157 Uiso 0.5 1 calc R U P B -1
H28B H 0.654352 0.272386 0.876950 0.157 Uiso 0.5 1 calc R U P B -1
H28C H 0.743257 0.245762 0.913991 0.157 Uiso 0.5 1 calc R U P B -1
C29 C 0.8176(8) 0.1722(12) 0.7119(8) 0.109(6) Uani 0.5 1 d . . P B -1
H29A H 0.854806 0.205797 0.678591 0.130 Uiso 0.5 1 calc R U P B -1
H29B H 0.855168 0.131625 0.738320 0.130 Uiso 0.5 1 calc R U P B -1
C30 C 0.7667(10) 0.1259(9) 0.6693(8) 0.072(3) Uani 0.5 1 d . . P B -1
H30A H 0.768298 0.148202 0.618827 0.108 Uiso 0.5 1 calc R U P B -1
H30B H 0.708043 0.128833 0.688108 0.108 Uiso 0.5 1 calc R U P B -1
H30C H 0.785994 0.066303 0.669392 0.108 Uiso 0.5 1 calc R U P B -1
C31 C 0.7174(13) 0.2943(17) 0.726(3) 0.23(3) Uani 0.5 1 d . . P B -1
H31A H 0.677925 0.255897 0.699661 0.277 Uiso 0.5 1 calc R U P B -1
H31B H 0.682709 0.327396 0.762017 0.277 Uiso 0.5 1 calc R U P B -1
C32 C 0.7516(10) 0.3519(10) 0.6754(12) 0.125(7) Uani 0.5 1 d . . P B -1
H32A H 0.714400 0.402099 0.671866 0.187 Uiso 0.5 1 calc R U P B -1
H32B H 0.755582 0.324242 0.627050 0.187 Uiso 0.5 1 calc R U P B -1
H32C H 0.808648 0.369600 0.691504 0.187 Uiso 0.5 1 calc R U P B -1
C33 C 0.8455(10) 0.2783(11) 0.8127(13) 0.127(8) Uani 0.5 1 d . . P B -1
H33A H 0.816089 0.320986 0.844007 0.153 Uiso 0.5 1 calc R U P B -1
H33B H 0.880066 0.311049 0.776774 0.153 Uiso 0.5 1 calc R U P B -1
C34 C 0.9073(9) 0.2332(13) 0.8614(8) 0.106(7) Uani 0.5 1 d . . P B -1
H34A H 0.949796 0.274047 0.879718 0.159 Uiso 0.5 1 calc R U P B -1
H34B H 0.936104 0.188072 0.833445 0.159 Uiso 0.5 1 calc R U P B -1
H34C H 0.876701 0.207904 0.903173 0.159 Uiso 0.5 1 calc R U P B -1
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'
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
S1 Zn1 S1 113.55(6) 7_646 . ?
S1 Zn1 S2 109.33(5) 7_646 7_646 ?
S1 Zn1 S2 105.78(4) . 7_646 ?
S1 Zn1 S2 105.78(4) 7_646 . ?
S1 Zn1 S2 109.33(5) . . ?
S2 Zn1 S2 113.23(5) 7_646 . ?
C1 S1 Zn1 108.86(13) . . ?
C8 S2 Zn1 107.95(15) . . ?
C2 C1 C6 116.0(5) . . ?
C2 C1 S1 124.4(3) . . ?
C6 C1 S1 119.6(4) . . ?
C3 C2 C1 121.8(4) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C5 C4 C3 117.1(5) . . ?
C5 C4 C7 122.0(5) . . ?
C3 C4 C7 120.9(6) . . ?
C6 C5 C4 122.4(5) . . ?
C6 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
C5 C6 C1 121.5(5) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 116.7(4) . . ?
C9 C8 S2 124.3(3) . . ?
C13 C8 S2 119.0(4) . . ?
C10 C9 C8 121.5(5) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 121.9(5) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 117.0(5) . . ?
C10 C11 C14 120.7(7) . . ?
C12 C11 C14 122.4(7) . . ?
C11 C12 C13 122.3(6) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C12 120.6(6) . . ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 N1 C25 117.8(18) . . ?
C19 N1 C23 115.9(16) . . ?
C25 N1 C23 111(2) . . ?
C19 N1 C21 111(3) . . ?
C25 N1 C21 99.9(19) . . ?
C23 N1 C21 98.1(18) . . ?
N1 C19 C20 118.8(15) . . ?
N1 C19 H19A 107.6 . . ?
C20 C19 H19A 107.6 . . ?
N1 C19 H19B 107.6 . . ?
C20 C19 H19B 107.6 . . ?
H19A C19 H19B 107.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N1 114.7(11) . . ?
C22 C21 H21A 108.6 . . ?
N1 C21 H21A 108.6 . . ?
C22 C21 H21B 108.6 . . ?
N1 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N1 123.0(14) . . ?
C24 C23 H23A 106.6 . . ?
N1 C23 H23A 106.6 . . ?
C24 C23 H23B 106.6 . . ?
N1 C23 H23B 106.6 . . ?
H23A C23 H23B 106.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 N1 111(2) . . ?
C26 C25 H25A 109.5 . . ?
N1 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C33 N2 C27 116.2(12) . . ?
C33 N2 C31 117.7(17) . . ?
C27 N2 C31 101.8(14) . . ?
C33 N2 C29 113.5(11) . . ?
C27 N2 C29 102.0(9) . . ?
C31 N2 C29 103.4(18) . . ?
N2 C27 C28 110.8(10) . . ?
N2 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N2 122.1(11) . . ?
C30 C29 H29A 106.8 . . ?
N2 C29 H29A 106.8 . . ?
C30 C29 H29B 106.8 . . ?
N2 C29 H29B 106.8 . . ?
H29A C29 H29B 106.6 . . ?
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 . . ?
C32 C31 N2 118.1(15) . . ?
C32 C31 H31A 107.8 . . ?
N2 C31 H31A 107.8 . . ?
C32 C31 H31B 107.8 . . ?
N2 C31 H31B 107.8 . . ?
H31A C31 H31B 107.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N2 C33 C34 124.0(14) . . ?
N2 C33 H33A 106.3 . . ?
C34 C33 H33A 106.3 . . ?
N2 C33 H33B 106.3 . . ?
C34 C33 H33B 106.3 . . ?
H33A C33 H33B 106.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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 S1 2.3390(12) 7_646 ?
Zn1 S1 2.3390(12) . ?
Zn1 S2 2.3491(10) 7_646 ?
Zn1 S2 2.3491(10) . ?
S1 C1 1.756(5) . ?
S2 C8 1.756(4) . ?
C1 C2 1.389(6) . ?
C1 C6 1.407(6) . ?
C2 C3 1.388(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(9) . ?
C4 C7 1.508(7) . ?
C5 C6 1.365(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.378(6) . ?
C8 C13 1.379(6) . ?
C9 C10 1.376(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.359(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.363(9) . ?
C11 C14 1.524(8) . ?
C12 C13 1.385(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N1 C19 1.36(3) . ?
N1 C25 1.51(2) . ?
N1 C23 1.537(19) . ?
N1 C21 1.70(5) . ?
C19 C20 1.44(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.475(15) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.50(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.442(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
N2 C33 1.41(2) . ?
N2 C27 1.530(17) . ?
N2 C31 1.58(2) . ?
N2 C29 1.591(17) . ?
C27 C28 1.552(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.33(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.40(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.49(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
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
Zn1 S1 C1 C2 -16.7(5) . . . . ?
Zn1 S1 C1 C6 166.0(4) . . . . ?
C6 C1 C2 C3 0.7(7) . . . . ?
S1 C1 C2 C3 -176.6(4) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C2 C3 C4 C7 179.5(5) . . . . ?
C3 C4 C5 C6 1.2(10) . . . . ?
C7 C4 C5 C6 -179.1(6) . . . . ?
C4 C5 C6 C1 -0.7(11) . . . . ?
C2 C1 C6 C5 -0.3(9) . . . . ?
S1 C1 C6 C5 177.1(5) . . . . ?
Zn1 S2 C8 C9 4.6(4) . . . . ?
Zn1 S2 C8 C13 -177.0(3) . . . . ?
C13 C8 C9 C10 -0.3(6) . . . . ?
S2 C8 C9 C10 178.2(4) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C9 C10 C11 C12 1.7(9) . . . . ?
C9 C10 C11 C14 -177.0(7) . . . . ?
C10 C11 C12 C13 -1.6(11) . . . . ?
C14 C11 C12 C13 177.1(7) . . . . ?
C9 C8 C13 C12 0.4(8) . . . . ?
S2 C8 C13 C12 -178.1(5) . . . . ?
C11 C12 C13 C8 0.6(11) . . . . ?
C25 N1 C19 C20 -172(2) . . . . ?
C23 N1 C19 C20 53(4) . . . . ?
C21 N1 C19 C20 -57.8(17) . . . . ?
C19 N1 C21 C22 -55.6(11) . . . . ?
C25 N1 C21 C22 69.4(16) . . . . ?
C23 N1 C21 C22 -177.3(11) . . . . ?
C19 N1 C23 C24 171(2) . . . . ?
C25 N1 C23 C24 33(4) . . . . ?
C21 N1 C23 C24 -71(2) . . . . ?
C19 N1 C25 C26 -66(3) . . . . ?
C23 N1 C25 C26 71(3) . . . . ?
C21 N1 C25 C26 173.7(12) . . . . ?
C33 N2 C27 C28 43.0(17) . . . . ?
C31 N2 C27 C28 -86(2) . . . . ?
C29 N2 C27 C28 167.0(13) . . . . ?
C33 N2 C29 C30 178.4(16) . . . . ?
C27 N2 C29 C30 52.5(16) . . . . ?
C31 N2 C29 C30 -52.9(18) . . . . ?
C33 N2 C31 C32 56(4) . . . . ?
C27 N2 C31 C32 -176(3) . . . . ?
C29 N2 C31 C32 -70(3) . . . . ?
C27 N2 C33 C34 55.3(19) . . . . ?
C31 N2 C33 C34 176(2) . . . . ?
C29 N2 C33 C34 -63(2) . . . . ?
