# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_an1
_database_code_depnum_ccdc_archive 'CCDC 2242267'
loop_
_audit_author_name
_audit_author_address
'anupam singh'
;Banaras Hindu University
India
;
_audit_update_record             
;
2023-02-16 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_audit_creation_date             2023-02-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H44 Cu N2 O4 S4'
_chemical_formula_sum            'C32 H44 Cu N2 O4 S4'
_chemical_formula_weight         712.47
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   10.2515(3)
_cell_length_b                   5.9699(2)
_cell_length_c                   26.9128(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.0330(10)
_cell_angle_gamma                90
_cell_volume                     1640.72(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            26093
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.769
_diffrn_reflns_theta_min         3.487
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3747
_reflns_number_total             4228
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.045
_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)+(0.0388P)²+1.1244P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0834
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C11(H11A,H11B), C10(H10A,H10B), C2(H2A,H2B), C13(H13A,H13B),
 C14(H14A,H14B)
2.c Me refined with riding coordinates:
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C)
2.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.000000 0.000000 0.500000 0.01933(8) Uani 1 2 d S . P . .
S1 S 0.21781(4) 0.03565(7) 0.48649(2) 0.01909(9) Uani 1 1 d . . . . .
S2 S -0.00335(4) 0.28826(8) 0.44371(2) 0.02597(11) Uani 1 1 d . . . . .
O1 O 0.33597(11) 0.76777(19) 0.22810(4) 0.0207(2) Uani 1 1 d . . . . .
O2 O 0.20659(12) 0.4436(2) 0.18492(4) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.24421(12) 0.3857(2) 0.42488(5) 0.0157(2) Uani 1 1 d . . . . .
C12 C 0.61752(16) 0.4784(3) 0.43471(6) 0.0200(3) Uani 1 1 d . . . . .
H12A H 0.672094 0.610608 0.433293 0.024 Uiso 1 1 calc R U . . .
H12B H 0.635362 0.410973 0.467393 0.024 Uiso 1 1 calc R U . . .
C9 C 0.38725(14) 0.3375(2) 0.42816(5) 0.0147(3) Uani 1 1 d . . . . .
H9 H 0.409734 0.263579 0.460278 0.018 Uiso 1 1 calc R U . . .
C11 C 0.47260(15) 0.5467(3) 0.42715(6) 0.0177(3) Uani 1 1 d . . . . .
H11A H 0.452049 0.648678 0.453415 0.021 Uiso 1 1 calc R U . . .
H11B H 0.455461 0.622820 0.395411 0.021 Uiso 1 1 calc R U . . .
C10 C 0.41915(15) 0.1725(3) 0.38742(6) 0.0175(3) Uani 1 1 d . . . . .
H10A H 0.365165 0.039734 0.389055 0.021 Uiso 1 1 calc R U . . .
H10B H 0.399609 0.240847 0.354923 0.021 Uiso 1 1 calc R U . . .
C2 C 0.19117(15) 0.5726(3) 0.39341(5) 0.0175(3) Uani 1 1 d . . . . .
H2A H 0.242555 0.705920 0.401830 0.021 Uiso 1 1 calc R U . . .
H2B H 0.102110 0.602187 0.401107 0.021 Uiso 1 1 calc R U . . .
C6 C 0.19428(15) 0.4634(3) 0.23479(6) 0.0177(3) Uani 1 1 d . . . . .
C7 C 0.12040(15) 0.3246(3) 0.26281(6) 0.0203(3) Uani 1 1 d . . . . .
H7 H 0.071603 0.208772 0.247347 0.024 Uiso 1 1 calc R U . . .
C13 C 0.65123(15) 0.3128(3) 0.39484(6) 0.0221(3) Uani 1 1 d . . . . .
H13A H 0.742005 0.267396 0.401203 0.026 Uiso 1 1 calc R U . . .
H13B H 0.641093 0.385222 0.362466 0.026 Uiso 1 1 calc R U . . .
C8 C 0.11911(15) 0.3583(3) 0.31427(6) 0.0188(3) Uani 1 1 d . . . . .
H8 H 0.069558 0.264387 0.332773 0.023 Uiso 1 1 calc R U . . .
C4 C 0.26320(14) 0.6727(3) 0.30937(5) 0.0165(3) Uani 1 1 d . . . . .
H4 H 0.310020 0.790726 0.324829 0.020 Uiso 1 1 calc R U . . .
C3 C 0.19096(15) 0.5303(3) 0.33783(6) 0.0167(3) Uani 1 1 d . . . . .
C1 C 0.16421(15) 0.2558(3) 0.44832(5) 0.0173(3) Uani 1 1 d . . . . .
C5 C 0.26602(14) 0.6405(3) 0.25847(5) 0.0165(3) Uani 1 1 d . . . . .
C14 C 0.56370(16) 0.1065(3) 0.39404(6) 0.0217(3) Uani 1 1 d . . . . .
H14A H 0.581042 0.024377 0.425025 0.026 Uiso 1 1 calc R U . . .
H14B H 0.583636 0.008968 0.366884 0.026 Uiso 1 1 calc R U . . .
C16 C 0.12953(19) 0.2765(3) 0.15836(7) 0.0322(4) Uani 1 1 d . . . . .
H16A H 0.146710 0.279016 0.123865 0.048 Uiso 1 1 calc R U . . .
H16B H 0.151598 0.131820 0.172231 0.048 Uiso 1 1 calc R U . . .
H16C H 0.038389 0.306041 0.161083 0.048 Uiso 1 1 calc R U . . .
C15 C 0.41004(17) 0.9490(3) 0.25052(6) 0.0218(3) Uani 1 1 d . . . . .
H15A H 0.454640 1.025385 0.225578 0.033 Uiso 1 1 calc R U . . .
H15B H 0.352317 1.051478 0.265195 0.033 Uiso 1 1 calc R U . . .
H15C H 0.473065 0.892133 0.275898 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cu1 S1 2.3034(4) 3_556 ?
Cu1 S1 2.3034(4) . ?
Cu1 S2 2.2910(4) . ?
Cu1 S2 2.2910(4) 3_556 ?
S1 C1 1.7280(16) . ?
S2 C1 1.7223(16) . ?
O1 C5 1.3649(17) . ?
O1 C15 1.4250(18) . ?
O2 C6 1.3643(18) . ?
O2 C16 1.425(2) . ?
N1 C9 1.4892(18) . ?
N1 C2 1.4760(19) . ?
N1 C1 1.3273(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.537(2) . ?
C12 C13 1.521(2) . ?
C9 H9 0.9800 . ?
C9 C11 1.526(2) . ?
C9 C10 1.530(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C14 1.529(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.517(2) . ?
C6 C7 1.389(2) . ?
C6 C5 1.408(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.523(2) . ?
C8 H8 0.9300 . ?
C8 C3 1.384(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.399(2) . ?
C4 C5 1.386(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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 Cu1 S1 180.0 . 3_556 ?
S2 Cu1 S1 77.566(14) . . ?
S2 Cu1 S1 102.434(14) 3_556 . ?
S2 Cu1 S1 102.434(14) . 3_556 ?
S2 Cu1 S1 77.566(14) 3_556 3_556 ?
S2 Cu1 S2 180.00(2) 3_556 . ?
C1 S1 Cu1 84.38(5) . . ?
C1 S2 Cu1 84.89(5) . . ?
C5 O1 C15 117.22(12) . . ?
C6 O2 C16 117.32(13) . . ?
C2 N1 C9 119.41(12) . . ?
C1 N1 C9 120.36(13) . . ?
C1 N1 C2 120.17(13) . . ?
H12A C12 H12B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 C11 110.84(13) . . ?
N1 C9 H9 107.1 . . ?
N1 C9 C11 113.84(12) . . ?
N1 C9 C10 110.67(12) . . ?
C11 C9 H9 107.1 . . ?
C11 C9 C10 110.79(12) . . ?
C10 C9 H9 107.1 . . ?
C12 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C9 C11 C12 109.26(12) . . ?
C9 C11 H11A 109.8 . . ?
C9 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C14 C10 C9 110.40(12) . . ?
C14 C10 H10A 109.6 . . ?
C14 C10 H10B 109.6 . . ?
N1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
N1 C2 C3 114.10(12) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.7 . . ?
C3 C2 H2B 108.7 . . ?
O2 C6 C7 125.76(14) . . ?
O2 C6 C5 114.87(13) . . ?
C7 C6 C5 119.36(14) . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.26(14) . . ?
C8 C7 H7 119.9 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.45(13) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C7 C8 H8 119.7 . . ?
C3 C8 C7 120.58(14) . . ?
C3 C8 H8 119.7 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 120.97(14) . . ?
C8 C3 C2 122.00(14) . . ?
C8 C3 C4 119.07(14) . . ?
C4 C3 C2 118.91(14) . . ?
S2 C1 S1 113.04(9) . . ?
N1 C1 S1 123.31(12) . . ?
N1 C1 S2 123.64(12) . . ?
O1 C5 C6 115.34(13) . . ?
O1 C5 C4 124.91(13) . . ?
C4 C5 C6 119.75(14) . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C13 C14 C10 110.90(13) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.0 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C15 H15A 109.5 . . ?
O1 C15 H15B 109.5 . . ?
O1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

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
C9 H9 S1 0.98 2.54 3.0345(15) 111.0 . yes
C2 H2B S2 0.97 2.49 3.0275(16) 114.6 . 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
Cu1 S1 C1 S2 -3.10(7) . . . . ?
Cu1 S1 C1 N1 177.13(13) . . . . ?
Cu1 S2 C1 S1 3.12(7) . . . . ?
Cu1 S2 C1 N1 -177.12(13) . . . . ?
O2 C6 C7 C8 177.93(15) . . . . ?
O2 C6 C5 O1 0.7(2) . . . . ?
O2 C6 C5 C4 -178.43(14) . . . . ?
N1 C9 C11 C12 175.75(12) . . . . ?
N1 C9 C10 C14 -174.56(12) . . . . ?
N1 C2 C3 C8 62.28(19) . . . . ?
N1 C2 C3 C4 -119.25(15) . . . . ?
C12 C13 C14 C10 55.39(18) . . . . ?
C9 N1 C2 C3 71.06(17) . . . . ?
C9 N1 C1 S1 3.7(2) . . . . ?
C9 N1 C1 S2 -176.01(11) . . . . ?
C9 C10 C14 C13 -55.78(17) . . . . ?
C11 C12 C13 C14 -56.59(18) . . . . ?
C11 C9 C10 C14 58.18(16) . . . . ?
C10 C9 C11 C12 -58.75(16) . . . . ?
C2 N1 C9 C11 36.01(18) . . . . ?
C2 N1 C9 C10 -89.55(15) . . . . ?
C2 N1 C1 S1 -179.17(11) . . . . ?
C2 N1 C1 S2 1.1(2) . . . . ?
C6 C7 C8 C3 0.2(2) . . . . ?
C7 C6 C5 O1 179.84(14) . . . . ?
C7 C6 C5 C4 0.7(2) . . . . ?
C7 C8 C3 C2 179.60(14) . . . . ?
C7 C8 C3 C4 1.1(2) . . . . ?
C13 C12 C11 C9 57.77(16) . . . . ?
C3 C4 C5 O1 -178.46(14) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C1 N1 C9 C11 -146.86(14) . . . . ?
C1 N1 C9 C10 87.58(16) . . . . ?
C1 N1 C2 C3 -106.07(16) . . . . ?
C5 C6 C7 C8 -1.1(2) . . . . ?
C5 C4 C3 C2 179.96(14) . . . . ?
C5 C4 C3 C8 -1.5(2) . . . . ?
C16 O2 C6 C7 4.9(2) . . . . ?
C16 O2 C6 C5 -176.02(15) . . . . ?
C15 O1 C5 C6 179.99(13) . . . . ?
C15 O1 C5 C4 -0.9(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2289763'
loop_
_audit_author_name
_audit_author_address
'Anupam Singh'
;Banaras Hindu University, Varanasi, India
India
;
_audit_update_record             
;
2023-11-03 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H88 N4 O8 S8 Zn2'
_chemical_formula_sum            'C64 H88 N4 O8 S8 Zn2'
_chemical_formula_weight         1428.60

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'
O O 0.0492 0.0322 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'

_cell_length_a                   12.26470(10)
_cell_length_b                   10.3467(2)
_cell_length_c                   27.7181(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.4500(10)
_cell_angle_gamma                90
_cell_volume                     3506.80(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    19989
_cell_measurement_theta_min      3.1840
_cell_measurement_theta_max      71.8790

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.495
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79729
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023) Empirical absorption correction using spherical harmonics implemented in SCALE3 ABSPACK scaling algorithm'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36920
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.198
_diffrn_reflns_theta_max         72.107
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6880
_reflns_number_gt                5547
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²+0.9029P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6880
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.35636(2) 0.55572(4) 0.50076(2) 0.06443(13) Uani 1 1 d . . . . .
S3 S 0.47780(5) 0.32934(7) 0.50683(2) 0.05862(17) Uani 1 1 d . . . . .
S1 S 0.23431(5) 0.49473(8) 0.43588(2) 0.06446(18) Uani 1 1 d . . . . .
S2 S 0.21082(5) 0.71971(8) 0.49928(2) 0.06820(19) Uani 1 1 d . . . . .
S4 S 0.36330(6) 0.47352(8) 0.58000(2) 0.06722(19) Uani 1 1 d . . . . .
N2 N 0.49329(15) 0.2724(2) 0.60170(7) 0.0556(5) Uani 1 1 d . . . . .
N1 N 0.05490(15) 0.6424(2) 0.43244(7) 0.0593(5) Uani 1 1 d . . . . .
O1 O 0.7244(2) 0.5690(2) 0.78719(8) 0.0942(7) Uani 1 1 d . . . . .
O5 O -0.19873(19) 0.4927(3) 0.24214(8) 0.1025(8) Uani 1 1 d . . . . .
O2 O -0.0432(2) 0.5956(3) 0.19873(7) 0.1001(8) Uani 1 1 d . . . . .
C20 C 0.52829(19) 0.3616(2) 0.68573(9) 0.0551(5) Uani 1 1 d . . . . .
O3 O 0.6127(3) 0.3792(3) 0.81638(8) 0.1151(10) Uani 1 1 d . . . . .
C17 C 0.45160(18) 0.3506(3) 0.56736(9) 0.0559(6) Uani 1 1 d . . . . .
C3 C -0.00815(19) 0.5634(3) 0.34838(9) 0.0605(6) Uani 1 1 d . . . . .
C19 C 0.45716(19) 0.2791(3) 0.65101(9) 0.0611(6) Uani 1 1 d . . . . .
H19A H 0.455092 0.192080 0.663964 0.073 Uiso 1 1 calc R U . . .
H19B H 0.383200 0.312872 0.649269 0.073 Uiso 1 1 calc R U . . .
C27 C 0.5721(2) 0.1679(3) 0.59175(9) 0.0606(6) Uani 1 1 d . . . . .
H27 H 0.599206 0.186262 0.560114 0.073 Uiso 1 1 calc R U . . .
C24 C 0.5332(2) 0.3330(3) 0.73484(9) 0.0619(6) Uani 1 1 d . . . . .
H24 H 0.491535 0.265401 0.745679 0.074 Uiso 1 1 calc R U . . .
C18 C 0.5893(2) 0.4636(3) 0.67060(10) 0.0669(7) Uani 1 1 d . . . . .
H18 H 0.586195 0.485121 0.637940 0.080 Uiso 1 1 calc R U . . .
C1 C 0.15525(18) 0.6221(3) 0.45327(8) 0.0575(6) Uani 1 1 d . . . . .
C9 C -0.01129(18) 0.7542(3) 0.44702(9) 0.0612(6) Uani 1 1 d . . . . .
H9 H 0.040268 0.821012 0.459343 0.073 Uiso 1 1 calc R U . . .
C4 C -0.1001(2) 0.5190(3) 0.32096(10) 0.0606(6) Uani 1 1 d . . . . .
H4 H -0.156653 0.480846 0.336339 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6608(2) 0.5055(3) 0.75197(10) 0.0665(7) Uani 1 1 d . . . . .
C2 C -0.0017(2) 0.5415(3) 0.40250(9) 0.0657(7) Uani 1 1 d . . . . .
H2A H -0.075596 0.533295 0.412328 0.079 Uiso 1 1 calc R U . . .
H2B H 0.035118 0.459889 0.409404 0.079 Uiso 1 1 calc R U . . .
C21 C 0.6556(2) 0.5346(3) 0.70386(10) 0.0681(7) Uani 1 1 d . . . . .
H21 H 0.696847 0.602805 0.693158 0.082 Uiso 1 1 calc R U . . .
C14 C -0.0810(2) 0.8135(3) 0.40479(11) 0.0756(8) Uani 1 1 d . . . . .
H14A H -0.132452 0.749732 0.391094 0.091 Uiso 1 1 calc R U . . .
H14B H -0.034514 0.839787 0.379781 0.091 Uiso 1 1 calc R U . . .
C23 C 0.5992(3) 0.4038(3) 0.76778(9) 0.0690(7) Uani 1 1 d . . . . .
C32 C 0.6709(2) 0.1671(3) 0.62862(11) 0.0705(7) Uani 1 1 d . . . . .
H32A H 0.706902 0.250565 0.628448 0.085 Uiso 1 1 calc R U . . .
H32B H 0.646572 0.153269 0.660693 0.085 Uiso 1 1 calc R U . . .
C5 C -0.1087(2) 0.5307(3) 0.27144(10) 0.0663(7) Uani 1 1 d . . . . .
C8 C 0.0731(2) 0.6203(4) 0.32507(11) 0.0796(9) Uani 1 1 d . . . . .
H8 H 0.135254 0.650407 0.342918 0.095 Uiso 1 1 calc R U . . .
C6 C -0.0261(2) 0.5884(3) 0.24783(10) 0.0708(7) Uani 1 1 d . . . . .
C10 C -0.0802(2) 0.7184(4) 0.48815(11) 0.0813(9) Uani 1 1 d . . . . .
H10A H -0.033292 0.684901 0.515074 0.098 Uiso 1 1 calc R U . . .
H10B H -0.131672 0.651201 0.477517 0.098 Uiso 1 1 calc R U . . .
C31 C 0.7517(3) 0.0622(3) 0.61759(12) 0.0827(9) Uani 1 1 d . . . . .
H31A H 0.781368 0.080341 0.586872 0.099 Uiso 1 1 calc R U . . .
H31B H 0.811748 0.061475 0.642508 0.099 Uiso 1 1 calc R U . . .
C28 C 0.5171(2) 0.0373(3) 0.58812(12) 0.0781(8) Uani 1 1 d . . . . .
H28A H 0.459448 0.038526 0.562129 0.094 Uiso 1 1 calc R U . . .
H28B H 0.484250 0.018673 0.618068 0.094 Uiso 1 1 calc R U . . .
C7 C 0.0644(2) 0.6340(4) 0.27482(11) 0.0806(9) Uani 1 1 d . . . . .
H7 H 0.120197 0.674192 0.259555 0.097 Uiso 1 1 calc R U . . .
C13 C -0.1432(3) 0.9306(4) 0.42192(13) 0.0877(9) Uani 1 1 d . . . . .
H13A H -0.091467 0.997581 0.432504 0.105 Uiso 1 1 calc R U . . .
H13B H -0.190131 0.964513 0.395102 0.105 Uiso 1 1 calc R U . . .
C12 C -0.2118(3) 0.8964(4) 0.46290(14) 0.0926(10) Uani 1 1 d . . . . .
H12A H -0.268767 0.836366 0.451426 0.111 Uiso 1 1 calc R U . . .
H12B H -0.246583 0.973792 0.474116 0.111 Uiso 1 1 calc R U . . .
C30 C 0.6967(3) -0.0684(4) 0.61537(13) 0.0887(10) Uani 1 1 d . . . . .
H30A H 0.748798 -0.133661 0.606994 0.106 Uiso 1 1 calc R U . . .
H30B H 0.672594 -0.089676 0.646908 0.106 Uiso 1 1 calc R U . . .
C11 C -0.1421(3) 0.8357(4) 0.50461(13) 0.0951(11) Uani 1 1 d . . . . .
H11A H -0.188624 0.809869 0.529664 0.114 Uiso 1 1 calc R U . . .
H11B H -0.090345 0.899095 0.518340 0.114 Uiso 1 1 calc R U . . .
C29 C 0.6000(3) -0.0688(4) 0.57838(14) 0.0949(11) Uani 1 1 d . . . . .
H29A H 0.564200 -0.152314 0.578744 0.114 Uiso 1 1 calc R U . . .
H29B H 0.625448 -0.056167 0.546439 0.114 Uiso 1 1 calc R U . . .
C15 C -0.2872(3) 0.4422(5) 0.26395(14) 0.1083(14) Uani 1 1 d . . . . .
H15A H -0.347023 0.429188 0.239978 0.162 Uiso 1 1 calc R U . . .
H15B H -0.308992 0.501335 0.288102 0.162 Uiso 1 1 calc R U . . .
H15C H -0.267033 0.361048 0.278871 0.162 Uiso 1 1 calc R U . . .
C25 C 0.7952(4) 0.6664(4) 0.77179(15) 0.1089(13) Uani 1 1 d . . . . .
H25A H 0.844838 0.629353 0.750512 0.163 Uiso 1 1 calc R U . . .
H25B H 0.835896 0.703092 0.799455 0.163 Uiso 1 1 calc R U . . .
H25C H 0.752787 0.732811 0.754990 0.163 Uiso 1 1 calc R U . . .
C16 C 0.0327(4) 0.6639(5) 0.17329(14) 0.1227(16) Uani 1 1 d . . . . .
H16A H 0.009067 0.664468 0.139451 0.184 Uiso 1 1 calc R U . . .
H16B H 0.102881 0.622814 0.177946 0.184 Uiso 1 1 calc R U . . .
H16C H 0.037990 0.751065 0.185066 0.184 Uiso 1 1 calc R U . . .
C26 C 0.5639(5) 0.2727(5) 0.83502(14) 0.1260(16) Uani 1 1 d . . . . .
H26A H 0.584616 0.196733 0.818092 0.189 Uiso 1 1 calc R U . . .
H26B H 0.485846 0.282575 0.831238 0.189 Uiso 1 1 calc R U . . .
H26C H 0.587059 0.264434 0.868762 0.189 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.3355(7) . ?
Zn1 S4 2.3507(8) . ?
Zn1 S3 2.3796(7) 3_666 ?
Zn1 S2 2.4608(8) . ?
Zn1 S3 2.7738(8) . ?
S3 C17 1.747(3) . ?
S1 C1 1.727(3) . ?
S2 C1 1.725(3) . ?
S4 C17 1.724(3) . ?
N2 C17 1.322(3) . ?
N2 C19 1.471(3) . ?
N2 C27 1.490(3) . ?
N1 C1 1.335(3) . ?
N1 C2 1.473(3) . ?
N1 C9 1.488(4) . ?
O1 C22 1.369(3) . ?
O1 C25 1.418(5) . ?
O5 C5 1.376(3) . ?
O5 C15 1.385(4) . ?
O2 C6 1.363(3) . ?
O2 C16 1.401(5) . ?
C20 C18 1.378(4) . ?
C20 C24 1.390(3) . ?
C20 C19 1.512(3) . ?
O3 C23 1.368(3) . ?
O3 C26 1.374(5) . ?
C3 C8 1.362(4) . ?
C3 C4 1.388(3) . ?
C3 C2 1.513(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C27 C28 1.510(4) . ?
C27 C32 1.523(3) . ?
C27 H27 0.9800 . ?
C24 C23 1.382(4) . ?
C24 H24 0.9300 . ?
C18 C21 1.391(4) . ?
C18 H18 0.9300 . ?
C9 C10 1.516(4) . ?
C9 C14 1.524(4) . ?
C9 H9 0.9800 . ?
C4 C5 1.374(4) . ?
C4 H4 0.9300 . ?
C22 C21 1.364(4) . ?
C22 C23 1.387(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C21 H21 0.9300 . ?
C14 C13 1.526(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C32 C31 1.517(4) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C5 C6 1.384(4) . ?
C8 C7 1.396(4) . ?
C8 H8 0.9300 . ?
C6 C7 1.373(4) . ?
C10 C11 1.520(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C31 C30 1.509(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C28 C29 1.534(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C7 H7 0.9300 . ?
C13 C12 1.507(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C12 C11 1.519(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C30 C29 1.507(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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 S4 126.60(3) . . ?
S1 Zn1 S3 124.63(3) . 3_666 ?
S4 Zn1 S3 107.11(3) . 3_666 ?
S1 Zn1 S2 75.68(3) . . ?
S4 Zn1 S2 103.81(3) . . ?
S3 Zn1 S2 106.13(3) 3_666 . ?
S1 Zn1 S3 97.33(3) . . ?
S4 Zn1 S3 69.97(2) . . ?
S3 Zn1 S3 88.21(2) 3_666 . ?
S2 Zn1 S3 165.61(3) . . ?
C17 S3 Zn1 104.13(8) . 3_666 ?
C17 S3 Zn1 79.27(9) . . ?
Zn1 S3 Zn1 91.79(2) 3_666 . ?
C1 S1 Zn1 85.36(8) . . ?
C1 S2 Zn1 81.55(9) . . ?
C17 S4 Zn1 93.14(9) . . ?
C17 N2 C19 120.8(2) . . ?
C17 N2 C27 122.1(2) . . ?
C19 N2 C27 116.9(2) . . ?
C1 N1 C2 120.7(2) . . ?
C1 N1 C9 120.6(2) . . ?
C2 N1 C9 117.44(19) . . ?
C22 O1 C25 117.0(3) . . ?
C5 O5 C15 118.1(3) . . ?
C6 O2 C16 118.2(3) . . ?
C18 C20 C24 118.5(2) . . ?
C18 C20 C19 122.6(2) . . ?
C24 C20 C19 118.8(2) . . ?
C23 O3 C26 119.8(3) . . ?
N2 C17 S4 121.30(19) . . ?
N2 C17 S3 121.6(2) . . ?
S4 C17 S3 116.97(14) . . ?
C8 C3 C4 118.4(2) . . ?
C8 C3 C2 123.4(2) . . ?
C4 C3 C2 118.1(2) . . ?
N2 C19 C20 114.7(2) . . ?
N2 C19 H19A 108.6 . . ?
C20 C19 H19A 108.6 . . ?
N2 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
N2 C27 C28 111.6(2) . . ?
N2 C27 C32 111.9(2) . . ?
C28 C27 C32 111.6(2) . . ?
N2 C27 H27 107.1 . . ?
C28 C27 H27 107.1 . . ?
C32 C27 H27 107.1 . . ?
C23 C24 C20 120.9(3) . . ?
C23 C24 H24 119.6 . . ?
C20 C24 H24 119.6 . . ?
C20 C18 C21 120.4(3) . . ?
C20 C18 H18 119.8 . . ?
C21 C18 H18 119.8 . . ?
N1 C1 S2 121.7(2) . . ?
N1 C1 S1 121.2(2) . . ?
S2 C1 S1 117.06(13) . . ?
N1 C9 C10 111.2(2) . . ?
N1 C9 C14 113.0(2) . . ?
C10 C9 C14 111.3(2) . . ?
N1 C9 H9 107.0 . . ?
C10 C9 H9 107.0 . . ?
C14 C9 H9 107.0 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C21 C22 O1 124.9(3) . . ?
C21 C22 C23 119.4(3) . . ?
O1 C22 C23 115.6(3) . . ?
N1 C2 C3 116.0(2) . . ?
N1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
N1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C22 C21 C18 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C18 C21 H21 119.6 . . ?
C9 C14 C13 110.2(3) . . ?
C9 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C9 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
O3 C23 C24 124.9(3) . . ?
O3 C23 C22 115.2(3) . . ?
C24 C23 C22 119.9(2) . . ?
C31 C32 C27 111.5(2) . . ?
C31 C32 H32A 109.3 . . ?
C27 C32 H32A 109.3 . . ?
C31 C32 H32B 109.3 . . ?
C27 C32 H32B 109.3 . . ?
H32A C32 H32B 108.0 . . ?
C4 C5 O5 124.1(3) . . ?
C4 C5 C6 120.5(2) . . ?
O5 C5 C6 115.3(3) . . ?
C3 C8 C7 121.0(2) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
O2 C6 C7 125.5(3) . . ?
O2 C6 C5 115.7(2) . . ?
C7 C6 C5 118.8(3) . . ?
C9 C10 C11 110.5(3) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C30 C31 C32 110.6(3) . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C27 C28 C29 110.7(3) . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C12 C13 C14 111.7(3) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C13 C12 C11 110.9(3) . . ?
C13 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
C29 C30 C31 110.8(3) . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C12 C11 C10 111.5(3) . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C30 C29 C28 112.1(3) . . ?
C30 C29 H29A 109.2 . . ?
C28 C29 H29A 109.2 . . ?
C30 C29 H29B 109.2 . . ?
C28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
O5 C15 H15A 109.5 . . ?
O5 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C25 H25A 109.5 . . ?
O1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C16 H16A 109.5 . . ?
O2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O3 C26 H26A 109.5 . . ?
O3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
C19 N2 C17 S4 6.3(3) . . . . ?
C27 N2 C17 S4 -178.27(17) . . . . ?
C19 N2 C17 S3 -170.46(17) . . . . ?
C27 N2 C17 S3 5.0(3) . . . . ?
Zn1 S4 C17 N2 174.94(18) . . . . ?
Zn1 S4 C17 S3 -8.20(13) . . . . ?
Zn1 S3 C17 N2 -86.95(19) 3_666 . . . ?
Zn1 S3 C17 N2 -176.1(2) . . . . ?
Zn1 S3 C17 S4 96.20(12) 3_666 . . . ?
Zn1 S3 C17 S4 7.05(11) . . . . ?
C17 N2 C19 C20 -95.1(3) . . . . ?
C27 N2 C19 C20 89.2(3) . . . . ?
C18 C20 C19 N2 27.0(4) . . . . ?
C24 C20 C19 N2 -152.4(2) . . . . ?
C17 N2 C27 C28 -101.6(3) . . . . ?
C19 N2 C27 C28 74.0(3) . . . . ?
C17 N2 C27 C32 132.5(2) . . . . ?
C19 N2 C27 C32 -51.8(3) . . . . ?
C18 C20 C24 C23 -1.1(4) . . . . ?
C19 C20 C24 C23 178.4(3) . . . . ?
C24 C20 C18 C21 1.0(4) . . . . ?
C19 C20 C18 C21 -178.4(3) . . . . ?
C2 N1 C1 S2 -164.43(19) . . . . ?
C9 N1 C1 S2 2.5(3) . . . . ?
C2 N1 C1 S1 14.4(3) . . . . ?
C9 N1 C1 S1 -178.62(17) . . . . ?
Zn1 S2 C1 N1 173.6(2) . . . . ?
Zn1 S2 C1 S1 -5.32(13) . . . . ?
Zn1 S1 C1 N1 -173.3(2) . . . . ?
Zn1 S1 C1 S2 5.57(13) . . . . ?
C1 N1 C9 C10 -90.1(3) . . . . ?
C2 N1 C9 C10 77.3(3) . . . . ?
C1 N1 C9 C14 143.9(2) . . . . ?
C2 N1 C9 C14 -48.7(3) . . . . ?
C8 C3 C4 C5 0.7(4) . . . . ?
C2 C3 C4 C5 -177.1(3) . . . . ?
C25 O1 C22 C21 -4.4(5) . . . . ?
C25 O1 C22 C23 174.9(3) . . . . ?
C1 N1 C2 C3 -105.3(3) . . . . ?
C9 N1 C2 C3 87.4(3) . . . . ?
C8 C3 C2 N1 35.5(4) . . . . ?
C4 C3 C2 N1 -146.8(3) . . . . ?
O1 C22 C21 C18 179.3(3) . . . . ?
C23 C22 C21 C18 0.0(4) . . . . ?
C20 C18 C21 C22 -0.5(5) . . . . ?
N1 C9 C14 C13 -177.8(2) . . . . ?
C10 C9 C14 C13 56.2(4) . . . . ?
C26 O3 C23 C24 4.3(5) . . . . ?
C26 O3 C23 C22 -173.6(4) . . . . ?
C20 C24 C23 O3 -177.1(3) . . . . ?
C20 C24 C23 C22 0.6(4) . . . . ?
C21 C22 C23 O3 177.9(3) . . . . ?
O1 C22 C23 O3 -1.5(4) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
O1 C22 C23 C24 -179.4(3) . . . . ?
N2 C27 C32 C31 -178.9(2) . . . . ?
C28 C27 C32 C31 55.2(3) . . . . ?
C3 C4 C5 O5 -177.8(3) . . . . ?
C3 C4 C5 C6 -0.7(4) . . . . ?
C15 O5 C5 C4 1.5(5) . . . . ?
C15 O5 C5 C6 -175.8(3) . . . . ?
C4 C3 C8 C7 0.1(5) . . . . ?
C2 C3 C8 C7 177.7(3) . . . . ?
C16 O2 C6 C7 -5.4(6) . . . . ?
C16 O2 C6 C5 174.0(4) . . . . ?
C4 C5 C6 O2 -179.7(3) . . . . ?
O5 C5 C6 O2 -2.2(4) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
O5 C5 C6 C7 177.2(3) . . . . ?
N1 C9 C10 C11 176.6(2) . . . . ?
C14 C9 C10 C11 -56.4(4) . . . . ?
C27 C32 C31 C30 -56.5(3) . . . . ?
N2 C27 C28 C29 -179.4(2) . . . . ?
C32 C27 C28 C29 -53.4(3) . . . . ?
O2 C6 C7 C8 -179.6(3) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C3 C8 C7 C6 -0.9(6) . . . . ?
C9 C14 C13 C12 -55.9(4) . . . . ?
C14 C13 C12 C11 55.7(4) . . . . ?
C32 C31 C30 C29 56.8(4) . . . . ?
C13 C12 C11 C10 -55.6(4) . . . . ?
C9 C10 C11 C12 55.9(4) . . . . ?
C31 C30 C29 C28 -56.2(4) . . . . ?
C27 C28 C29 C30 54.4(4) . . . . ?

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
C27 H27 S3 0.98 2.50 3.041(3) 114.6 . yes
C9 H9 S2 0.98 2.52 3.006(2) 110.6 . yes
C2 H2B S1 0.97 2.52 3.009(3) 111.0 . yes

_refine_diff_density_max         0.342
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.050

