#------------------------------------------------------------------------------
#$Date: 2024-10-09 00:52:50 +0200 (Wed 09 de Oct de 2024) $
#$Revision: 295366 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/71/7717191.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_7717191
loop_
_publ_author_name
'Allen, Jamie'
'Saßmannshausen, Jörg'
'Singh, Kuldip'
'Kilpatrick, Alexander F. R.'
_publ_section_title
;
 Helical dinuclear 3d metal complexes with bis(bidentate) [S,N] ligands:
 synthesis, structural and computational studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D4DT02395A
_journal_year                    2024
_chemical_formula_moiety         'C34 H48 N2 S2 Zn'
_chemical_formula_sum            'C34 H48 N2 S2 Zn'
_chemical_formula_weight         614.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2024-02-01 deposited with the CCDC.	2024-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.9170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.2518(5)
_cell_length_b                   18.8208(3)
_cell_length_c                   16.8718(3)
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.121
_cell_measurement_theta_min      3.156
_cell_volume                     6654.1(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 Quest Photon III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33903
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.230
_diffrn_reflns_theta_min         3.156
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.364
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1539 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.6376.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.367
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.258
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0402
_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)+(0.0700P)²+6.4706P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1091
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6158
_reflns_number_total             6520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02395a2.cif
_cod_data_source_block           q22099ja_0m
_cod_database_code               7717191
_shelx_shelxl_version_number     2019/1
_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_max   0.581
_shelx_estimated_absorpt_t_min   0.477
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C29(H29), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C9(H9), C10(H10), C19(H19), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,
 H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.26322(2) 0.44431(2) 0.31880(2) 0.01930(9) Uani 1 1 d . . . . .
S1 S 0.32289(2) 0.54139(2) 0.34165(3) 0.03479(13) Uani 1 1 d . . . . .
S2 S 0.22817(2) 0.41226(3) 0.41165(3) 0.03296(13) Uani 1 1 d . . . . .
N1 N 0.18611(6) 0.46386(7) 0.18236(9) 0.0179(2) Uani 1 1 d . . . . .
N2 N 0.31342(6) 0.35247(7) 0.33735(9) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.30196(8) 0.55367(8) 0.22548(13) 0.0254(3) Uani 1 1 d . . . . .
C2 C 0.24627(8) 0.53829(9) 0.14235(12) 0.0235(3) Uani 1 1 d . . . . .
H2 H 0.245227 0.550047 0.086730 0.028 Uiso 1 1 calc R U . . .
C3 C 0.18780(7) 0.50689(8) 0.12354(11) 0.0194(3) Uani 1 1 d . . . . .
C4 C 0.35410(9) 0.58851(11) 0.22040(16) 0.0381(4) Uani 1 1 d . . . . .
H4A H 0.367624 0.632611 0.257604 0.057 Uiso 1 1 calc R U . . .
H4B H 0.337813 0.599283 0.153689 0.057 Uiso 1 1 calc R U . . .
H4C H 0.390590 0.556159 0.246613 0.057 Uiso 1 1 calc R U . . .
C5 C 0.12854(8) 0.52809(9) 0.02920(11) 0.0241(3) Uani 1 1 d . . . . .
H5A H 0.094292 0.494079 0.011818 0.036 Uiso 1 1 calc R U . . .
H5B H 0.137606 0.528241 -0.020205 0.036 Uiso 1 1 calc R U . . .
H5C H 0.115199 0.575717 0.034687 0.036 Uiso 1 1 calc R U . . .
C6 C 0.12585(7) 0.43679(8) 0.16096(11) 0.0195(3) Uani 1 1 d . . . . .
C7 C 0.08788(7) 0.47942(9) 0.17873(11) 0.0219(3) Uani 1 1 d . . . . .
C8 C 0.03404(8) 0.44799(10) 0.16832(13) 0.0283(4) Uani 1 1 d . . . . .
H8 H 0.007841 0.475393 0.180749 0.034 Uiso 1 1 calc R U . . .
C9 C 0.01830(8) 0.37804(11) 0.14038(13) 0.0327(4) Uani 1 1 d . . . . .
H9 H -0.018040 0.357591 0.134773 0.039 Uiso 1 1 calc R U . . .
C10 C 0.05531(9) 0.33762(10) 0.12050(13) 0.0301(4) Uani 1 1 d . . . . .
H10 H 0.043359 0.289928 0.099599 0.036 Uiso 1 1 calc R U . . .
C11 C 0.10997(8) 0.36581(9) 0.13068(11) 0.0229(3) Uani 1 1 d . . . . .
C12 C 0.10228(8) 0.55697(9) 0.20826(13) 0.0255(4) Uani 1 1 d . . . . .
H12 H 0.139543 0.571622 0.206161 0.031 Uiso 1 1 calc R U . . .
C13 C 0.11989(11) 0.56841(11) 0.30996(15) 0.0390(4) Uani 1 1 d . . . . .
H13A H 0.083796 0.554796 0.313485 0.059 Uiso 1 1 calc R U . . .
H13B H 0.130117 0.618608 0.327265 0.059 Uiso 1 1 calc R U . . .
H13C H 0.157056 0.539150 0.354344 0.059 Uiso 1 1 calc R U . . .
C14 C 0.04545(10) 0.60409(11) 0.13865(16) 0.0387(4) Uani 1 1 d . . . . .
H14A H 0.033633 0.595458 0.073410 0.058 Uiso 1 1 calc R U . . .
H14B H 0.057172 0.654131 0.155185 0.058 Uiso 1 1 calc R U . . .
H14C H 0.009176 0.592829 0.142794 0.058 Uiso 1 1 calc R U . . .
C15 C 0.15047(8) 0.32160(9) 0.10819(12) 0.0264(3) Uani 1 1 d . . . . .
H15 H 0.196232 0.333157 0.157203 0.032 Uiso 1 1 calc R U . . .
C16 C 0.13683(10) 0.34056(11) 0.01010(14) 0.0379(4) Uani 1 1 d . . . . .
H16A H 0.091507 0.332815 -0.039153 0.057 Uiso 1 1 calc R U . . .
H16B H 0.162738 0.310430 -0.003043 0.057 Uiso 1 1 calc R U . . .
H16C H 0.147537 0.390562 0.009760 0.057 Uiso 1 1 calc R U . . .
C17 C 0.14222(11) 0.24147(10) 0.11178(16) 0.0404(4) Uani 1 1 d . . . . .
H17A H 0.147145 0.229153 0.171999 0.061 Uiso 1 1 calc R U . . .
H17B H 0.174607 0.216458 0.107566 0.061 Uiso 1 1 calc R U . . .
H17C H 0.099617 0.227415 0.058086 0.061 Uiso 1 1 calc R U . . .
C18 C 0.21316(8) 0.32302(10) 0.38249(12) 0.0292(4) Uani 1 1 d . . . . .
C19 C 0.24323(8) 0.27833(9) 0.35695(12) 0.0274(3) Uani 1 1 d . . . . .
H19 H 0.225403 0.232024 0.338641 0.033 Uiso 1 1 calc R U . . .
C20 C 0.29851(8) 0.29056(8) 0.35335(11) 0.0228(3) Uani 1 1 d . . . . .
C21 C 0.16109(10) 0.29303(15) 0.39121(17) 0.0490(6) Uani 1 1 d . . . . .
H21A H 0.169929 0.305073 0.454026 0.074 Uiso 1 1 calc R U . . .
H21B H 0.159694 0.241255 0.384100 0.074 Uiso 1 1 calc R U . . .
H21C H 0.119904 0.313308 0.341170 0.074 Uiso 1 1 calc R U . . .
C22 C 0.33834(9) 0.22499(9) 0.37212(15) 0.0331(4) Uani 1 1 d . . . . .
H22A H 0.369892 0.234871 0.357038 0.050 Uiso 1 1 calc R U . . .
H22B H 0.310630 0.185913 0.331975 0.050 Uiso 1 1 calc R U . . .
H22C H 0.360350 0.211624 0.439535 0.050 Uiso 1 1 calc R U . . .
C23 C 0.37566(7) 0.36168(8) 0.35377(12) 0.0224(3) Uani 1 1 d . . . . .
C24 C 0.42819(8) 0.37174(9) 0.44786(12) 0.0271(3) Uani 1 1 d . . . . .
C25 C 0.48807(9) 0.37993(12) 0.46286(15) 0.0369(4) Uani 1 1 d . . . . .
H25 H 0.524630 0.386145 0.525951 0.044 Uiso 1 1 calc R U . . .
C26 C 0.49483(9) 0.37912(13) 0.38682(17) 0.0446(5) Uani 1 1 d . . . . .
H26 H 0.536057 0.383479 0.398334 0.053 Uiso 1 1 calc R U . . .
C27 C 0.44226(10) 0.37204(12) 0.29481(15) 0.0396(5) Uani 1 1 d . . . . .
H27 H 0.447651 0.372633 0.243408 0.048 Uiso 1 1 calc R U . . .
C28 C 0.38108(8) 0.36400(9) 0.27533(13) 0.0272(3) Uani 1 1 d . . . . .
C29 C 0.42210(8) 0.37605(10) 0.53267(12) 0.0301(4) Uani 1 1 d . . . . .
H29 H 0.376219 0.368633 0.508401 0.036 Uiso 1 1 calc R U . . .
C30 C 0.46129(9) 0.31907(12) 0.60750(14) 0.0387(4) Uani 1 1 d . . . . .
H30A H 0.448405 0.272036 0.577633 0.058 Uiso 1 1 calc R U . . .
H30B H 0.453935 0.322091 0.658619 0.058 Uiso 1 1 calc R U . . .
H30C H 0.506709 0.326486 0.634306 0.058 Uiso 1 1 calc R U . . .
C31 C 0.44172(11) 0.44969(11) 0.57831(15) 0.0412(5) Uani 1 1 d . . . . .
H31A H 0.486571 0.458280 0.602388 0.062 Uiso 1 1 calc R U . . .
H31B H 0.436212 0.452249 0.631322 0.062 Uiso 1 1 calc R U . . .
H31C H 0.414966 0.485789 0.530507 0.062 Uiso 1 1 calc R U . . .
C32 C 0.32330(9) 0.35579(10) 0.17399(13) 0.0307(4) Uani 1 1 d . . . . .
H32 H 0.285627 0.374430 0.172371 0.037 Uiso 1 1 calc R U . . .
C33 C 0.31040(12) 0.27760(13) 0.14541(16) 0.0479(5) Uani 1 1 d . . . . .
H33A H 0.347895 0.256625 0.151079 0.072 Uiso 1 1 calc R U . . .
H33B H 0.273480 0.273631 0.079198 0.072 Uiso 1 1 calc R U . . .
H33C H 0.301538 0.252341 0.187592 0.072 Uiso 1 1 calc R U . . .
C34 C 0.32787(11) 0.39797(14) 0.10015(15) 0.0449(5) Uani 1 1 d . . . . .
H34A H 0.339536 0.447288 0.121607 0.067 Uiso 1 1 calc R U . . .
H34B H 0.286535 0.396940 0.038496 0.067 Uiso 1 1 calc R U . . .
H34C H 0.360473 0.376610 0.093217 0.067 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'
N N 0.0311 0.0180 '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'
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 S2 125.23(2) . . ?
N1 Zn1 S1 99.85(4) . . ?
N1 Zn1 S2 109.28(4) . . ?
N1 Zn1 N2 115.99(5) . . ?
N2 Zn1 S1 110.92(4) . . ?
N2 Zn1 S2 96.66(4) . . ?
C1 S1 Zn1 99.26(6) . . ?
C18 S2 Zn1 99.76(5) . . ?
C3 N1 Zn1 123.54(10) . . ?
C3 N1 C6 120.46(13) . . ?
C6 N1 Zn1 115.07(9) . . ?
C20 N2 Zn1 123.99(10) . . ?
C20 N2 C23 118.55(13) . . ?
C23 N2 Zn1 116.05(10) . . ?
C2 C1 S1 128.88(13) . . ?
C2 C1 C4 117.86(16) . . ?
C4 C1 S1 113.22(14) . . ?
C1 C2 H2 114.5 . . ?
C1 C2 C3 131.01(15) . . ?
C3 C2 H2 114.5 . . ?
N1 C3 C2 123.33(14) . . ?
N1 C3 C5 122.32(13) . . ?
C2 C3 C5 114.35(13) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.59(14) . . ?
C7 C6 C11 121.98(14) . . ?
C11 C6 N1 118.19(14) . . ?
C6 C7 C12 123.48(14) . . ?
C8 C7 C6 117.54(15) . . ?
C8 C7 C12 118.98(14) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.33(16) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.17(16) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.07(17) . . ?
C11 C10 H10 119.5 . . ?
C6 C11 C15 120.99(14) . . ?
C10 C11 C6 117.86(15) . . ?
C10 C11 C15 121.14(15) . . ?
C7 C12 H12 108.1 . . ?
C7 C12 C13 111.71(14) . . ?
C7 C12 C14 110.76(15) . . ?
C13 C12 H12 108.1 . . ?
C13 C12 C14 109.92(15) . . ?
C14 C12 H12 108.1 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.6 . . ?
C11 C15 C16 111.39(14) . . ?
C11 C15 C17 113.84(15) . . ?
C16 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C17 C15 C16 108.61(15) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 S2 128.31(13) . . ?
C19 C18 C21 118.14(18) . . ?
C21 C18 S2 113.51(15) . . ?
C18 C19 H19 115.1 . . ?
C18 C19 C20 129.71(16) . . ?
C20 C19 H19 115.1 . . ?
N2 C20 C19 123.30(14) . . ?
N2 C20 C22 122.74(14) . . ?
C19 C20 C22 113.95(14) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 N2 118.27(13) . . ?
C24 C23 C28 122.31(14) . . ?
C28 C23 N2 119.34(15) . . ?
C23 C24 C29 122.88(14) . . ?
C25 C24 C23 117.72(16) . . ?
C25 C24 C29 119.38(16) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.79(18) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.42(17) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.37(17) . . ?
C28 C27 H27 119.3 . . ?
C23 C28 C32 121.44(14) . . ?
C27 C28 C23 117.26(17) . . ?
C27 C28 C32 121.27(15) . . ?
C24 C29 H29 108.0 . . ?
C24 C29 C30 112.37(15) . . ?
C24 C29 C31 110.32(16) . . ?
C30 C29 H29 108.0 . . ?
C30 C29 C31 110.02(16) . . ?
C31 C29 H29 108.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C28 C32 H32 107.3 . . ?
C28 C32 C33 110.89(16) . . ?
C28 C32 C34 113.72(16) . . ?
C33 C32 H32 107.3 . . ?
C33 C32 C34 109.99(16) . . ?
C34 C32 H32 107.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 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 2.2605(5) . ?
Zn1 S2 2.2691(4) . ?
Zn1 N1 2.0553(13) . ?
Zn1 N2 2.0614(13) . ?
S1 C1 1.7372(19) . ?
S2 C18 1.732(2) . ?
N1 C3 1.300(2) . ?
N1 C6 1.4464(19) . ?
N2 C20 1.298(2) . ?
N2 C23 1.4461(18) . ?
C1 C2 1.352(3) . ?
C1 C4 1.516(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.452(2) . ?
C3 C5 1.508(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.405(2) . ?
C6 C11 1.406(2) . ?
C7 C8 1.401(2) . ?
C7 C12 1.520(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(2) . ?
C11 C15 1.522(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.529(3) . ?
C12 C14 1.531(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.533(2) . ?
C15 C17 1.528(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.355(2) . ?
C18 C21 1.511(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.449(2) . ?
C20 C22 1.510(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.402(2) . ?
C23 C28 1.405(2) . ?
C24 C25 1.395(2) . ?
C24 C29 1.524(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(2) . ?
C28 C32 1.514(3) . ?
C29 H29 1.0000 . ?
C29 C30 1.526(3) . ?
C29 C31 1.528(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.526(3) . ?
C32 C34 1.535(3) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
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 30.88(16) . . . . ?
Zn1 S1 C1 C4 -151.11(11) . . . . ?
Zn1 S2 C18 C19 30.89(17) . . . . ?
Zn1 S2 C18 C21 -151.53(13) . . . . ?
Zn1 N1 C3 C2 9.0(2) . . . . ?
Zn1 N1 C3 C5 -171.28(11) . . . . ?
Zn1 N1 C6 C7 89.05(15) . . . . ?
Zn1 N1 C6 C11 -85.44(14) . . . . ?
Zn1 N2 C20 C19 2.1(2) . . . . ?
Zn1 N2 C20 C22 -176.48(12) . . . . ?
Zn1 N2 C23 C24 87.38(16) . . . . ?
Zn1 N2 C23 C28 -89.32(16) . . . . ?
S1 C1 C2 C3 -0.6(3) . . . . ?
S2 C18 C19 C20 4.9(3) . . . . ?
N1 C6 C7 C8 -172.17(14) . . . . ?
N1 C6 C7 C12 7.9(2) . . . . ?
N1 C6 C11 C10 172.94(14) . . . . ?
N1 C6 C11 C15 -8.0(2) . . . . ?
N2 C23 C24 C25 179.44(16) . . . . ?
N2 C23 C24 C29 -2.3(2) . . . . ?
N2 C23 C28 C27 -179.18(16) . . . . ?
N2 C23 C28 C32 -1.1(2) . . . . ?
C1 C2 C3 N1 -27.1(3) . . . . ?
C1 C2 C3 C5 153.11(17) . . . . ?
C3 N1 C6 C7 -80.32(18) . . . . ?
C3 N1 C6 C11 105.19(17) . . . . ?
C4 C1 C2 C3 -178.56(17) . . . . ?
C6 N1 C3 C2 177.40(14) . . . . ?
C6 N1 C3 C5 -2.8(2) . . . . ?
C6 C7 C8 C9 -0.9(3) . . . . ?
C6 C7 C12 C13 -113.59(18) . . . . ?
C6 C7 C12 C14 123.51(17) . . . . ?
C6 C11 C15 C16 -77.7(2) . . . . ?
C6 C11 C15 C17 159.08(16) . . . . ?
C7 C6 C11 C10 -1.4(2) . . . . ?
C7 C6 C11 C15 177.61(14) . . . . ?
C7 C8 C9 C10 -1.0(3) . . . . ?
C8 C7 C12 C13 66.4(2) . . . . ?
C8 C7 C12 C14 -56.5(2) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C9 C10 C11 C6 -0.6(2) . . . . ?
C9 C10 C11 C15 -179.57(16) . . . . ?
C10 C11 C15 C16 101.28(19) . . . . ?
C10 C11 C15 C17 -21.9(2) . . . . ?
C11 C6 C7 C8 2.1(2) . . . . ?
C11 C6 C7 C12 -177.87(15) . . . . ?
C12 C7 C8 C9 179.10(16) . . . . ?
C18 C19 C20 N2 -28.9(3) . . . . ?
C18 C19 C20 C22 149.78(19) . . . . ?
C20 N2 C23 C24 -79.60(19) . . . . ?
C20 N2 C23 C28 103.71(18) . . . . ?
C21 C18 C19 C20 -172.55(18) . . . . ?
C23 N2 C20 C19 167.97(15) . . . . ?
C23 N2 C20 C22 -10.6(2) . . . . ?
C23 C24 C25 C26 0.9(3) . . . . ?
C23 C24 C29 C30 121.19(18) . . . . ?
C23 C24 C29 C31 -115.63(19) . . . . ?
C23 C28 C32 C33 -87.5(2) . . . . ?
C23 C28 C32 C34 147.89(17) . . . . ?
C24 C23 C28 C27 4.3(3) . . . . ?
C24 C23 C28 C32 -177.63(16) . . . . ?
C24 C25 C26 C27 1.7(4) . . . . ?
C25 C24 C29 C30 -60.6(2) . . . . ?
C25 C24 C29 C31 62.6(2) . . . . ?
C25 C26 C27 C28 -1.4(4) . . . . ?
C26 C27 C28 C23 -1.5(3) . . . . ?
C26 C27 C28 C32 -179.6(2) . . . . ?
C27 C28 C32 C33 90.5(2) . . . . ?
C27 C28 C32 C34 -34.1(2) . . . . ?
C28 C23 C24 C25 -4.0(3) . . . . ?
C28 C23 C24 C29 174.30(16) . . . . ?
C29 C24 C25 C26 -177.4(2) . . . . ?
