# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_241220LU_LGPZ1659553_ZCS_0m
_database_code_depnum_ccdc_archive 'CCDC 2415821'
loop_
_audit_author_name
_audit_author_address
ZXY
;Guilin university of technology
China
;
_audit_update_record             
;
2025-01-09 deposited with the CCDC.	2025-09-23 downloaded from the CCDC.
;
_audit_creation_date             2025-01-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_chemical_name_systematic        ZXY-1
_chemical_formula_moiety         '4(C23 H21 N O S)'
_chemical_formula_sum            'C92 H84 N4 O4 S4'
_chemical_formula_weight         1437.981
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.12485 0.12449 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   8.7963(7)
_cell_length_b                   9.8000(7)
_cell_length_c                   22.4394(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1934.4(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4147
_cell_measurement_temperature    293.30
_cell_measurement_theta_max      21.797
_cell_measurement_theta_min      2.268
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1019 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.8963.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_description       block
_exptl_crystal_F_000             760.888
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0942
_diffrn_reflns_av_unetI/netI     0.1129
_diffrn_reflns_Laue_measured_fraction_full 0.9778
_diffrn_reflns_Laue_measured_fraction_max 0.9812
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            6458
_diffrn_reflns_point_group_measured_fraction_full 0.9447
_diffrn_reflns_point_group_measured_fraction_max 0.9423
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.27
_diffrn_ambient_temperature      293.30
_diffrn_measured_fraction_theta_full 0.9778
_diffrn_measured_fraction_theta_max 0.9812
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.890
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              29
_reflns_limit_l_min              -28
_reflns_number_gt                2169
_reflns_number_total             4200
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.3478
_refine_diff_density_min         -0.4274
_refine_diff_density_rms         0.0791
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.04(15)
_refine_ls_d_res_high            0.7687
_refine_ls_d_res_low             8.9809
_refine_ls_extinction_coef       0.040(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    37
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4200
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0924
_refine_ls_restrained_S_all      1.0972
_refine_ls_shift/su_max          -0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1363P)²+0.5829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.3049
_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 Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C19(H19), C5(H5), C13(H13), C14(H14), C20(H20), C21(H21),
 C9(H9), C17(H17), C15(H15), C10(H10), C16(H16)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C8(H8a,H8b,H8c)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
S1 S 0.1155(4) 0.9485(3) 0.40035(18) 0.1520(14) Uani 1.000000 .
O1 O 0.5311(5) 0.1717(4) 0.40623(17) 0.0636(11) Uani 1.000000 .
C23 C 0.3289(6) 0.2740(5) 0.2997(2) 0.0529(13) Uani 1.000000 .
H23 H 0.3104(6) 0.2115(5) 0.3301(2) 0.0635(16) Uiso 1.000000 R
N1 N 0.3870(6) 0.3229(5) 0.4596(2) 0.0594(12) Uani 1.000000 .
C18 C 0.4243(6) 0.3834(5) 0.3102(2) 0.0487(12) Uani 1.000000 .
C3 C 0.4973(6) 0.4094(5) 0.3710(2) 0.0443(12) Uani 1.000000 .
C12 C 0.6690(6) 0.4352(5) 0.3650(2) 0.0499(13) Uani 1.000000 .
C22 C 0.2601(9) 0.2559(7) 0.2443(3) 0.0698(18) Uani 1.000000 .
H22 H 0.1963(9) 0.1817(7) 0.2378(3) 0.084(2) Uiso 1.000000 R
C2 C 0.4763(7) 0.2846(5) 0.4128(2) 0.0490(12) Uani 1.000000 .
C4 C 0.4099(6) 0.5182(5) 0.4051(2) 0.0514(13) Uani 1.000000 .
C19 C 0.4498(8) 0.4745(6) 0.2643(2) 0.0634(16) Uani 1.000000 .
H19 H 0.5143(8) 0.5483(6) 0.2706(2) 0.0761(19) Uiso 1.000000 R
C5 C 0.3889(7) 0.6569(5) 0.3944(3) 0.0607(15) Uani 1.000000 .
H5 H 0.4316(7) 0.6979(5) 0.3609(3) 0.0729(18) Uiso 1.000000 R
C13 C 0.7412(7) 0.5379(6) 0.3963(3) 0.0615(15) Uani 1.000000 .
H13 H 0.6843(7) 0.5948(6) 0.4209(3) 0.0738(18) Uiso 1.000000 R
C11 C 0.3468(7) 0.4606(5) 0.4555(2) 0.0547(14) Uani 1.000000 .
C14 C 0.8956(8) 0.5578(8) 0.3918(4) 0.083(2) Uani 1.000000 .
H14 H 0.9415(8) 0.6287(8) 0.4126(4) 0.099(3) Uiso 1.000000 R
C20 C 0.3819(9) 0.4585(7) 0.2096(3) 0.0739(19) Uani 1.000000 .
H20 H 0.4004(9) 0.5222(7) 0.1798(3) 0.089(2) Uiso 1.000000 R
C1 C 0.3473(11) 0.2324(7) 0.5079(3) 0.086(2) Uani 1.000000 .
H1a H 0.248(3) 0.195(5) 0.5009(13) 0.129(4) Uiso 1.000000 GR
H1b H 0.421(4) 0.160(3) 0.5104(17) 0.129(4) Uiso 1.000000 GR
H1c H 0.346(7) 0.2825(15) 0.5447(5) 0.129(4) Uiso 1.000000 GR
C21 C 0.2868(9) 0.3497(7) 0.1982(3) 0.075(2) Uani 1.000000 .
H21 H 0.2417(9) 0.3388(7) 0.1610(3) 0.090(2) Uiso 1.000000 R
C9 C 0.2353(9) 0.6704(7) 0.4821(3) 0.0735(19) Uani 1.000000 .
H9 H 0.1739(9) 0.7220(7) 0.5072(3) 0.088(2) Uiso 1.000000 R
C6 C 0.3028(8) 0.7332(6) 0.4344(3) 0.0702(18) Uani 1.000000 .
C17 C 0.7545(8) 0.3518(7) 0.3302(3) 0.078(2) Uani 1.000000 .
H17 H 0.7087(8) 0.2816(7) 0.3089(3) 0.094(2) Uiso 1.000000 R
C15 C 0.9798(8) 0.4756(10) 0.3576(4) 0.098(3) Uani 1.000000 .
H15 H 1.0843(8) 0.4886(10) 0.3549(4) 0.118(3) Uiso 1.000000 R
C10 C 0.2546(9) 0.5347(7) 0.4943(3) 0.0739(19) Uani 1.000000 .
H10 H 0.2083(9) 0.4938(7) 0.5269(3) 0.089(2) Uiso 1.000000 R
C7 C 0.2885(11) 0.8855(7) 0.4257(4) 0.098(3) Uani 1.000000 .
H7a H 0.3666(11) 0.9138(7) 0.3978(4) 0.118(3) Uiso 1.000000 R
H7b H 0.3108(11) 0.9293(7) 0.4635(4) 0.118(3) Uiso 1.000000 R
C16 C 0.9110(10) 0.3718(9) 0.3265(4) 0.102(3) Uani 1.000000 .
H16 H 0.9695(10) 0.3144(9) 0.3027(4) 0.123(3) Uiso 1.000000 R
C8 C 0.1372(17) 0.8963(13) 0.3318(6) 0.160(5) Uani 1.000000 .
H8a H 0.062(8) 0.939(9) 0.3068(11) 0.240(7) Uiso 1.000000 GR
H8b H 0.237(5) 0.920(10) 0.3181(18) 0.240(7) Uiso 1.000000 GR
H8c H 0.125(13) 0.799(2) 0.3302(11) 0.240(7) Uiso 1.000000 GR


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
S1 C7 1.738(10) . ?
S1 C8 1.632(14) . ?
O1 C2 1.216(6) . ?
C23 H23 0.9300 . ?
C23 C18 1.381(8) . ?
C23 C22 1.396(8) . ?
N1 C2 1.363(7) . ?
N1 C11 1.399(7) . ?
N1 C1 1.444(7) . ?
C18 C3 1.530(8) . ?
C18 C19 1.380(7) . ?
C3 C12 1.538(8) . ?
C3 C2 1.553(7) . ?
C3 C4 1.521(7) . ?
C12 C13 1.382(8) . ?
C12 C17 1.358(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.403(10) . ?
C4 C5 1.393(7) . ?
C4 C11 1.380(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(9) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(9) . ?
C11 C10 1.394(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.336(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(10) . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C21 H21 0.9300 . ?
C9 H9 0.9300 . ?
C9 C6 1.369(10) . ?
C9 C10 1.368(10) . ?
C6 C7 1.511(9) . ?
C17 H17 0.9300 . ?
C17 C16 1.394(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(12) . ?
C10 H10 0.9300 . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C16 H16 0.9300 . ?
C8 H8a 0.9600 . ?
C8 H8b 0.9600 . ?
C8 H8c 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
C8 S1 C7 95.4(6) . . ?
C18 C23 H23 119.6(3) . . ?
C22 C23 H23 119.6(4) . . ?
C22 C23 C18 120.9(6) . . ?
C11 N1 C2 111.2(4) . . ?
C1 N1 C2 123.3(5) . . ?
C1 N1 C11 125.5(5) . . ?
C3 C18 C23 122.4(5) . . ?
C19 C18 C23 118.3(5) . . ?
C19 C18 C3 119.3(5) . . ?
C12 C3 C18 111.2(4) . . ?
C2 C3 C18 111.0(4) . . ?
C2 C3 C12 107.4(4) . . ?
C4 C3 C18 110.7(4) . . ?
C4 C3 C12 115.2(4) . . ?
C4 C3 C2 100.9(4) . . ?
C13 C12 C3 121.8(5) . . ?
C17 C12 C3 119.7(5) . . ?
C17 C12 C13 118.5(5) . . ?
H22 C22 C23 119.9(4) . . ?
C21 C22 C23 120.1(6) . . ?
C21 C22 H22 119.9(4) . . ?
N1 C2 O1 125.0(5) . . ?
C3 C2 O1 126.6(5) . . ?
C3 C2 N1 108.4(4) . . ?
C5 C4 C3 131.6(5) . . ?
C11 C4 C3 109.2(4) . . ?
C11 C4 C5 119.2(5) . . ?
H19 C19 C18 119.3(3) . . ?
C20 C19 C18 121.5(6) . . ?
C20 C19 H19 119.3(4) . . ?
H5 C5 C4 120.5(4) . . ?
C6 C5 C4 119.0(6) . . ?
C6 C5 H5 120.5(4) . . ?
H13 C13 C12 119.4(3) . . ?
C14 C13 C12 121.3(6) . . ?
C14 C13 H13 119.4(5) . . ?
C4 C11 N1 110.3(5) . . ?
C10 C11 N1 127.5(5) . . ?
C10 C11 C4 122.2(5) . . ?
H14 C14 C13 119.8(5) . . ?
C15 C14 C13 120.3(7) . . ?
C15 C14 H14 119.8(5) . . ?
H20 C20 C19 119.4(4) . . ?
C21 C20 C19 121.2(6) . . ?
C21 C20 H20 119.4(4) . . ?
H1a C1 N1 109.5 . . ?
H1b C1 N1 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 N1 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C20 C21 C22 118.1(6) . . ?
H21 C21 C22 121.0(4) . . ?
H21 C21 C20 121.0(4) . . ?
C6 C9 H9 118.7(4) . . ?
C10 C9 H9 118.7(4) . . ?
C10 C9 C6 122.6(6) . . ?
C9 C6 C5 119.9(6) . . ?
C7 C6 C5 119.5(7) . . ?
C7 C6 C9 120.6(7) . . ?
H17 C17 C12 120.1(4) . . ?
C16 C17 C12 119.8(7) . . ?
C16 C17 H17 120.1(5) . . ?
H15 C15 C14 120.2(5) . . ?
C16 C15 C14 119.6(7) . . ?
C16 C15 H15 120.2(5) . . ?
C9 C10 C11 117.0(6) . . ?
H10 C10 C11 121.5(4) . . ?
H10 C10 C9 121.5(4) . . ?
C6 C7 S1 117.8(6) . . ?
H7a C7 S1 107.9(3) . . ?
H7a C7 C6 107.9(5) . . ?
H7b C7 S1 107.9(3) . . ?
H7b C7 C6 107.9(5) . . ?
H7b C7 H7a 107.2 . . ?
C15 C16 C17 120.6(8) . . ?
H16 C16 C17 119.7(5) . . ?
H16 C16 C15 119.7(5) . . ?
H8a C8 S1 109.5 . . ?
H8b C8 S1 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 S1 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 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
S1 C7 C6 C5 107.0(7) . . . . ?
S1 C7 C6 C9 -74.6(8) . . . . ?
O1 C2 N1 C11 177.7(6) . . . . ?
O1 C2 N1 C1 0.6(8) . . . . ?
O1 C2 C3 C18 65.7(6) . . . . ?
O1 C2 C3 C12 -56.0(6) . . . . ?
O1 C2 C3 C4 -176.9(6) . . . . ?
C23 C18 C3 C12 130.9(5) . . . . ?
C23 C18 C3 C2 11.5(6) . . . . ?
C23 C18 C3 C4 -99.7(5) . . . . ?
C23 C18 C19 C20 0.4(7) . . . . ?
C23 C22 C21 C20 -0.1(8) . . . . ?
N1 C2 C3 C18 -115.2(4) . . . . ?
N1 C2 C3 C12 123.1(4) . . . . ?
N1 C2 C3 C4 2.1(5) . . . . ?
N1 C11 C4 C3 1.6(5) . . . . ?
N1 C11 C4 C5 -177.1(5) . . . . ?
N1 C11 C10 C9 177.9(7) . . . . ?
C18 C3 C12 C13 136.7(4) . . . . ?
C18 C3 C12 C17 -46.2(5) . . . . ?
C18 C3 C4 C5 -66.2(6) . . . . ?
C18 C3 C4 C11 115.3(5) . . . . ?
C18 C19 C20 C21 -0.7(7) . . . . ?
C3 C12 C13 C14 178.3(5) . . . . ?
C3 C12 C17 C16 -177.5(7) . . . . ?
C3 C4 C5 C6 -179.2(6) . . . . ?
C3 C4 C11 C10 -177.2(5) . . . . ?
C12 C13 C14 C15 -1.3(7) . . . . ?
C12 C17 C16 C15 -0.3(8) . . . . ?
C22 C21 C20 C19 0.5(8) . . . . ?
C4 C5 C6 C9 -2.7(7) . . . . ?
C4 C5 C6 C7 175.6(6) . . . . ?
C4 C11 C10 C9 -3.4(7) . . . . ?
C5 C6 C9 C10 3.4(8) . . . . ?
C13 C14 C15 C16 0.6(9) . . . . ?
C11 C10 C9 C6 -0.3(8) . . . . ?
C14 C15 C16 C17 0.1(9) . . . . ?


_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_250302lu_lgpz2506831_zcs_0m
_database_code_depnum_ccdc_archive 'CCDC 2428606'
loop_
_audit_author_name
_audit_author_address
'Xiya Zhang' 'Guilin University of Technology'
_audit_update_record             
;
2025-03-04 deposited with the CCDC.	2025-09-23 downloaded from the CCDC.
;
_audit_creation_date             2025-03-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ZXY-603
_chemical_formula_moiety         '2(C13 H17 N O3 S)'
_chemical_formula_sum            'C26 H34 N2 O6 S2'
_chemical_formula_weight         534.67
_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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.395(2)
_cell_length_b                   9.021(3)
_cell_length_c                   9.771(3)
_cell_angle_alpha                114.409(9)
_cell_angle_beta                 101.026(9)
_cell_angle_gamma                93.038(10)
_cell_volume                     654.1(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2603
_cell_measurement_temperature    293.00
_cell_measurement_theta_max      27.465
_cell_measurement_theta_min      2.499
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5227
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0797 before and 0.0522 after correction.
The Ratio of minimum to maximum transmission is 0.7010.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             284
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6069
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.634
_diffrn_reflns_theta_min         2.499
_diffrn_ambient_temperature      293.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             1.8
_diffrn_source_voltage           45.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2215
_reflns_number_total             2972
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         2972
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0473
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0386P)²+0.3095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1269
_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 Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C10(H10), C9(H9)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
S1 S 0.11016(6) 0.98457(7) 0.76311(6) 0.04506(19) Uani 1 1 d . . . . .
O1 O 0.4623(2) 0.31905(19) 0.09974(19) 0.0531(4) Uani 1 1 d . . . . .
O2 O 0.0206(2) 0.8302(2) 0.6476(2) 0.0657(5) Uani 1 1 d . . . . .
N1 N 0.5700(2) 0.5431(2) 0.3310(2) 0.0385(4) Uani 1 1 d . . . . .
O3 O 0.0177(2) 1.1152(2) 0.8283(2) 0.0676(6) Uani 1 1 d . . . . .
C7 C 0.2683(2) 0.8059(3) 0.4452(2) 0.0370(5) Uani 1 1 d . . . . .
H7 H 0.161238 0.809312 0.400260 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5937(2) 0.7988(3) 0.5770(2) 0.0398(5) Uani 1 1 d . . . . .
H10 H 0.701991 0.796860 0.620055 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5133(2) 0.6813(2) 0.4333(2) 0.0347(4) Uani 1 1 d . . . . .
C3 C 0.2967(2) 0.5375(3) 0.2102(2) 0.0381(5) Uani 1 1 d . . . . .
C8 C 0.3458(2) 0.9257(2) 0.5930(2) 0.0368(5) Uani 1 1 d . . . . .
C9 C 0.5068(3) 0.9213(3) 0.6562(2) 0.0410(5) Uani 1 1 d . . . . .
H9 H 0.558356 1.002128 0.753985 0.049 Uiso 1 1 calc R U . . .
C6 C 0.3515(2) 0.6828(2) 0.3665(2) 0.0340(4) Uani 1 1 d . . . . .
C2 C 0.4489(3) 0.4492(3) 0.2029(2) 0.0397(5) Uani 1 1 d . . . . .
C1 C 0.7326(3) 0.4989(3) 0.3591(3) 0.0489(6) Uani 1 1 d . . . . .
H1A H 0.811534 0.597024 0.415190 0.073 Uiso 1 1 calc R U . . .
H1B H 0.758468 0.433845 0.262161 0.073 Uiso 1 1 calc R U . . .
H1C H 0.735316 0.436468 0.418558 0.073 Uiso 1 1 calc R U . . .
C5 C 0.2660(3) 0.5883(3) 0.0769(3) 0.0545(6) Uani 1 1 d . . . . .
H5A H 0.176546 0.650973 0.084296 0.082 Uiso 1 1 calc R U . . .
H5B H 0.239367 0.491607 -0.019906 0.082 Uiso 1 1 calc R U . . .
H5C H 0.363060 0.654069 0.082738 0.082 Uiso 1 1 calc R U . . .
C4 C 0.1473(3) 0.4261(3) 0.1997(3) 0.0511(6) Uani 1 1 d . . . . .
H4A H 0.169645 0.393699 0.282727 0.077 Uiso 1 1 calc R U . . .
H4B H 0.123573 0.329933 0.102586 0.077 Uiso 1 1 calc R U . . .
H4C H 0.054566 0.484419 0.207220 0.077 Uiso 1 1 calc R U . . .
C12 C 0.2526(3) 1.0562(3) 0.6819(3) 0.0444(5) Uani 1 1 d . . . . .
H12A H 0.193601 1.098378 0.613451 0.053 Uiso 1 1 calc R U . . .
H12B H 0.330268 1.146683 0.764587 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2298(3) 0.9538(3) 0.9138(3) 0.0543(6) Uani 1 1 d . . . . .
H13A H 0.159564 0.915237 0.962789 0.081 Uiso 1 1 calc R U . . .
H13B H 0.295986 1.055747 0.988169 0.081 Uiso 1 1 calc R U . . .
H13C H 0.299590 0.873494 0.873221 0.081 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
S1 O2 1.4299(17) . ?
S1 O3 1.4362(17) . ?
S1 C12 1.783(2) . ?
S1 C13 1.748(3) . ?
O1 C2 1.219(2) . ?
N1 C11 1.413(2) . ?
N1 C2 1.365(3) . ?
N1 C1 1.450(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.398(3) . ?
C7 C6 1.376(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.372(3) . ?
C10 C9 1.395(3) . ?
C11 C6 1.393(3) . ?
C3 C6 1.508(3) . ?
C3 C2 1.539(3) . ?
C3 C5 1.534(3) . ?
C3 C4 1.525(3) . ?
C8 C9 1.384(3) . ?
C8 C12 1.505(3) . ?
C9 H9 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
O2 S1 O3 117.46(12) . . ?
O2 S1 C12 108.32(11) . . ?
O2 S1 C13 109.17(13) . . ?
O3 S1 C12 107.40(12) . . ?
O3 S1 C13 108.36(12) . . ?
C13 S1 C12 105.47(12) . . ?
C11 N1 C1 125.37(18) . . ?
C2 N1 C11 111.36(17) . . ?
C2 N1 C1 123.19(18) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.58(18) . . ?
C11 C10 H10 121.3 . . ?
C11 C10 C9 117.43(19) . . ?
C9 C10 H10 121.3 . . ?
C10 C11 N1 129.14(19) . . ?
C10 C11 C6 122.12(18) . . ?
C6 C11 N1 108.73(17) . . ?
C6 C3 C2 101.43(16) . . ?
C6 C3 C5 112.75(19) . . ?
C6 C3 C4 112.35(17) . . ?
C5 C3 C2 108.32(18) . . ?
C4 C3 C2 110.86(19) . . ?
C4 C3 C5 110.71(19) . . ?
C7 C8 C12 119.63(19) . . ?
C9 C8 C7 119.39(18) . . ?
C9 C8 C12 120.98(19) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 C10 121.76(19) . . ?
C8 C9 H9 119.1 . . ?
C7 C6 C11 119.69(18) . . ?
C7 C6 C3 130.53(18) . . ?
C11 C6 C3 109.77(17) . . ?
O1 C2 N1 125.0(2) . . ?
O1 C2 C3 126.5(2) . . ?
N1 C2 C3 108.47(17) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
S1 C12 H12A 108.8 . . ?
S1 C12 H12B 108.8 . . ?
C8 C12 S1 113.59(16) . . ?
C8 C12 H12A 108.8 . . ?
C8 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
O2 S1 C12 C8 -45.7(2) . . . . ?
N1 C11 C6 C7 179.54(18) . . . . ?
N1 C11 C6 C3 -0.1(2) . . . . ?
O3 S1 C12 C8 -173.47(16) . . . . ?
C7 C8 C9 C10 -0.9(3) . . . . ?
C7 C8 C12 S1 76.3(2) . . . . ?
C10 C11 C6 C7 0.5(3) . . . . ?
C10 C11 C6 C3 -179.19(19) . . . . ?
C11 N1 C2 O1 -176.3(2) . . . . ?
C11 N1 C2 C3 4.9(2) . . . . ?
C11 C10 C9 C8 -0.3(3) . . . . ?
C8 C7 C6 C11 -1.6(3) . . . . ?
C8 C7 C6 C3 177.9(2) . . . . ?
C9 C10 C11 N1 -178.4(2) . . . . ?
C9 C10 C11 C6 0.5(3) . . . . ?
C9 C8 C12 S1 -102.9(2) . . . . ?
C6 C7 C8 C9 1.8(3) . . . . ?
C6 C7 C8 C12 -177.42(19) . . . . ?
C6 C3 C2 O1 176.7(2) . . . . ?
C6 C3 C2 N1 -4.6(2) . . . . ?
C2 N1 C11 C10 175.9(2) . . . . ?
C2 N1 C11 C6 -3.1(2) . . . . ?
C2 C3 C6 C7 -176.8(2) . . . . ?
C2 C3 C6 C11 2.8(2) . . . . ?
C1 N1 C11 C10 -1.0(4) . . . . ?
C1 N1 C11 C6 -180.0(2) . . . . ?
C1 N1 C2 O1 0.7(4) . . . . ?
C1 N1 C2 C3 -178.1(2) . . . . ?
C5 C3 C6 C7 67.5(3) . . . . ?
C5 C3 C6 C11 -112.8(2) . . . . ?
C5 C3 C2 O1 -64.5(3) . . . . ?
C5 C3 C2 N1 114.3(2) . . . . ?
C4 C3 C6 C7 -58.4(3) . . . . ?
C4 C3 C6 C11 121.2(2) . . . . ?
C4 C3 C2 O1 57.2(3) . . . . ?
C4 C3 C2 N1 -124.07(19) . . . . ?
C12 C8 C9 C10 178.4(2) . . . . ?
C13 S1 C12 C8 71.11(19) . . . . ?

_olex2_submission_original_sample_id ZXY-603
_olex2_submission_special_instructions 'No special instructions were received'
