# Supplementary Information (SI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_cu_1s_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2423640'
loop_
_audit_author_name
_audit_author_address
'shuanglin qin'
;Hunan University of Chinese Medicine
China
;
_audit_update_record             
;
2025-02-13 deposited with the CCDC.	2026-01-29 downloaded from the CCDC.
;
_audit_creation_date             2024-06-21
_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        ?
_chemical_formula_moiety         '0.5(C21 H23 N3 O2 S), 0.458[CH3COOCH2CH3]'
_chemical_formula_sum            'C21 H23 N3 O2 S'
_chemical_formula_weight         381.48
_chemical_absolute_configuration unk
_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 0.0181 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'

_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      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_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   10.4468(16)
_cell_length_b                   12.9783(11)
_cell_length_c                   19.993(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2710.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8368
_cell_measurement_temperature    301.00
_cell_measurement_theta_max      72.10
_cell_measurement_theta_min      4.06
_shelx_estimated_absorpt_T_max   0.757
_shelx_estimated_absorpt_T_min   0.568
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1092 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.8203.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.935
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            26816
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.184
_diffrn_reflns_theta_min         4.061
_diffrn_ambient_temperature      301.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4668
_reflns_number_total             5289
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 1867 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         5289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0597
_refine_ls_restrained_S_all      1.076
_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)+(0.1558P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1739
_refine_ls_wR_factor_ref         0.1976
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), C8(H8), C14(H14), C1(H1), C16(H16), C15(H15), C13(H13),
 C4(H4), C3(H3A), C2(H2A)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C11(H11A,H11B,H11C), C21(H21A,H21B,
 H21C)
;
_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
S1 S 0.42835(8) 0.36663(6) 0.43793(4) 0.0449(3) Uani 1 1 d . . . . .
O1 O 0.4989(3) 0.2823(2) 0.40358(16) 0.0642(8) Uani 1 1 d . . . . .
O2 O 0.3334(4) 0.6465(3) 0.4635(2) 0.0756(9) Uani 1 1 d . . . . .
N2 N 0.3859(3) 0.4569(3) 0.38437(17) 0.0523(7) Uani 1 1 d . . . . .
H2 H 0.319798 0.449215 0.359193 0.063 Uiso 1 1 calc R U . . .
N3 N 0.4420(6) 0.6894(3) 0.2197(2) 0.0791(13) Uani 1 1 d . . . . .
H3 H 0.474800 0.716217 0.184320 0.095 Uiso 1 1 calc R U . . .
N1 N 0.5525(4) 0.6469(3) 0.4699(2) 0.0700(10) Uani 1 1 d . . . . .
C6 C 0.3010(5) 0.6369(3) 0.2975(2) 0.0617(10) Uani 1 1 d . . . . .
C5 C 0.3154(6) 0.6865(3) 0.2346(2) 0.0685(12) Uani 1 1 d . . . . .
C17 C 0.6087(4) 0.5372(3) 0.3863(2) 0.0540(8) Uani 1 1 d . . . . .
C7 C 0.4274(5) 0.6094(3) 0.3190(2) 0.0568(9) Uani 1 1 d . . . . .
C9 C 0.4643(4) 0.5513(3) 0.3808(2) 0.0520(8) Uani 1 1 d . . . . .
C10 C 0.4378(4) 0.6207(3) 0.4427(2) 0.0593(9) Uani 1 1 d . . . . .
C12 C 0.6549(5) 0.5965(4) 0.4402(3) 0.0657(10) Uani 1 1 d . . . . .
C8 C 0.5084(6) 0.6433(4) 0.2696(2) 0.0707(12) Uani 1 1 d . . . . .
H8 H 0.596870 0.635726 0.270312 0.085 Uiso 1 1 calc R U . . .
C14 C 0.8643(5) 0.5425(5) 0.4186(4) 0.0838(15) Uani 1 1 d . . . . .
H14 H 0.951056 0.543534 0.428970 0.101 Uiso 1 1 calc R U . . .
C1 C 0.1765(5) 0.6266(5) 0.3259(3) 0.0737(13) Uani 1 1 d . . . . .
H1 H 0.166322 0.596405 0.367746 0.088 Uiso 1 1 calc R U . . .
C16 C 0.6933(5) 0.4772(4) 0.3493(3) 0.0715(12) Uani 1 1 d . . . . .
H16 H 0.665022 0.434974 0.314786 0.086 Uiso 1 1 calc R U . . .
C15 C 0.8228(6) 0.4834(5) 0.3664(4) 0.0885(18) Uani 1 1 d . . . . .
H15 H 0.882266 0.446253 0.341504 0.106 Uiso 1 1 calc R U . . .
C13 C 0.7816(6) 0.5998(5) 0.4556(4) 0.0877(17) Uani 1 1 d . . . . .
H13 H 0.811074 0.640396 0.490748 0.105 Uiso 1 1 calc R U . . .
C4 C 0.2126(8) 0.7225(5) 0.1991(3) 0.093(2) Uani 1 1 d . . . . .
H4 H 0.223419 0.752795 0.157296 0.112 Uiso 1 1 calc R U . . .
C18 C 0.2701(4) 0.3143(4) 0.4607(3) 0.0635(11) Uani 1 1 d . . . . .
C19 C 0.3002(6) 0.2184(4) 0.5020(3) 0.0749(13) Uani 1 1 d . . . . .
H19A H 0.354516 0.173289 0.476600 0.112 Uiso 1 1 calc R U . . .
H19B H 0.222021 0.183318 0.512833 0.112 Uiso 1 1 calc R U . . .
H19C H 0.343086 0.238189 0.542461 0.112 Uiso 1 1 calc R U . . .
C20 C 0.2049(7) 0.3963(5) 0.5023(5) 0.106(3) Uani 1 1 d . . . . .
H20A H 0.267186 0.445591 0.517149 0.159 Uiso 1 1 calc R U . . .
H20B H 0.164858 0.364820 0.540392 0.159 Uiso 1 1 calc R U . . .
H20C H 0.141149 0.430452 0.475742 0.159 Uiso 1 1 calc R U . . .
C11 C 0.5650(8) 0.7152(7) 0.5282(4) 0.104(2) Uani 1 1 d . . . . .
H11A H 0.581977 0.784190 0.513267 0.156 Uiso 1 1 calc R U . . .
H11B H 0.634246 0.691869 0.555820 0.156 Uiso 1 1 calc R U . . .
H11C H 0.486840 0.714196 0.553424 0.156 Uiso 1 1 calc R U . . .
C21 C 0.1995(7) 0.2833(7) 0.3968(5) 0.115(3) Uani 1 1 d . . . . .
H21A H 0.181521 0.343661 0.370680 0.172 Uiso 1 1 calc R U . . .
H21B H 0.120676 0.249643 0.408266 0.172 Uiso 1 1 calc R U . . .
H21C H 0.252034 0.237039 0.371249 0.172 Uiso 1 1 calc R U . . .
C3 C 0.0944(8) 0.7128(7) 0.2268(4) 0.107(2) Uani 1 1 d . . . . .
H3A H 0.024785 0.739923 0.203788 0.129 Uiso 1 1 calc R U . . .
C2 C 0.0711(7) 0.6617(7) 0.2910(4) 0.104(2) Uani 1 1 d . . . . .
H2A H -0.011373 0.653213 0.307544 0.125 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 O1 1.487(3) . ?
S1 N2 1.648(3) . ?
S1 C18 1.844(4) . ?
O2 C10 1.214(6) . ?
N2 H2 0.8600 . ?
N2 C9 1.475(5) . ?
N3 H3 0.8600 . ?
N3 C5 1.356(9) . ?
N3 C8 1.353(8) . ?
N1 C10 1.359(7) . ?
N1 C12 1.387(7) . ?
N1 C11 1.470(6) . ?
C6 C5 1.421(6) . ?
C6 C7 1.433(7) . ?
C6 C1 1.425(8) . ?
C5 C4 1.370(10) . ?
C17 C9 1.523(6) . ?
C17 C12 1.410(7) . ?
C17 C16 1.391(7) . ?
C7 C9 1.499(6) . ?
C7 C8 1.373(6) . ?
C9 C10 1.554(6) . ?
C12 C13 1.360(8) . ?
C8 H8 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.366(11) . ?
C14 C13 1.360(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.381(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.397(9) . ?
C15 H15 0.9300 . ?
C13 H13 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.359(13) . ?
C18 C19 1.527(6) . ?
C18 C20 1.512(9) . ?
C18 C21 1.530(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C3 H3A 0.9300 . ?
C3 C2 1.465(10) . ?
C2 H2A 0.9300 . ?

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
O1 S1 N2 110.88(18) . . ?
O1 S1 C18 106.7(2) . . ?
N2 S1 C18 100.4(2) . . ?
S1 N2 H2 120.9 . . ?
C9 N2 S1 118.1(3) . . ?
C9 N2 H2 120.9 . . ?
C5 N3 H3 125.5 . . ?
C8 N3 H3 125.5 . . ?
C8 N3 C5 109.0(4) . . ?
C10 N1 C12 113.0(4) . . ?
C10 N1 C11 123.1(5) . . ?
C12 N1 C11 123.7(5) . . ?
C5 C6 C7 106.2(4) . . ?
C5 C6 C1 119.4(5) . . ?
C1 C6 C7 134.3(4) . . ?
N3 C5 C6 108.1(5) . . ?
N3 C5 C4 129.8(5) . . ?
C4 C5 C6 122.1(6) . . ?
C12 C17 C9 109.2(4) . . ?
C16 C17 C9 131.2(5) . . ?
C16 C17 C12 119.6(5) . . ?
C6 C7 C9 127.5(4) . . ?
C8 C7 C6 105.8(4) . . ?
C8 C7 C9 126.6(5) . . ?
N2 C9 C17 116.5(3) . . ?
N2 C9 C7 108.3(3) . . ?
N2 C9 C10 110.1(3) . . ?
C17 C9 C10 100.9(3) . . ?
C7 C9 C17 112.0(4) . . ?
C7 C9 C10 108.6(3) . . ?
O2 C10 N1 125.8(4) . . ?
O2 C10 C9 126.3(4) . . ?
N1 C10 C9 107.8(4) . . ?
N1 C12 C17 108.7(4) . . ?
C13 C12 N1 129.7(5) . . ?
C13 C12 C17 121.6(5) . . ?
N3 C8 C7 110.8(5) . . ?
N3 C8 H8 124.6 . . ?
C7 C8 H8 124.6 . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C13 C14 C15 121.5(6) . . ?
C6 C1 H1 120.1 . . ?
C2 C1 C6 119.7(5) . . ?
C2 C1 H1 120.1 . . ?
C17 C16 H16 121.5 . . ?
C17 C16 C15 117.0(6) . . ?
C15 C16 H16 121.5 . . ?
C14 C15 C16 121.7(5) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
C12 C13 C14 118.5(6) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C5 C4 H4 121.0 . . ?
C3 C4 C5 118.0(5) . . ?
C3 C4 H4 121.0 . . ?
C19 C18 S1 104.4(3) . . ?
C19 C18 C21 109.6(5) . . ?
C20 C18 S1 106.3(4) . . ?
C20 C18 C19 111.7(5) . . ?
C20 C18 C21 115.3(6) . . ?
C21 C18 S1 108.8(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
C4 C3 H3A 118.3 . . ?
C4 C3 C2 123.4(6) . . ?
C2 C3 H3A 118.3 . . ?
C1 C2 C3 117.4(7) . . ?
C1 C2 H2A 121.3 . . ?
C3 C2 H2A 121.3 . . ?

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 N2 C9 C17 39.4(5) . . . . ?
S1 N2 C9 C7 166.7(3) . . . . ?
S1 N2 C9 C10 -74.6(4) . . . . ?
O1 S1 N2 C9 -100.2(3) . . . . ?
O1 S1 C18 C19 55.6(4) . . . . ?
O1 S1 C18 C20 173.8(4) . . . . ?
O1 S1 C18 C21 -61.4(5) . . . . ?
N2 S1 C18 C19 171.3(4) . . . . ?
N2 S1 C18 C20 -70.5(5) . . . . ?
N2 S1 C18 C21 54.3(5) . . . . ?
N2 C9 C10 O2 -49.7(6) . . . . ?
N2 C9 C10 N1 129.9(4) . . . . ?
N3 C5 C4 C3 -177.8(7) . . . . ?
N1 C12 C13 C14 180.0(6) . . . . ?
C6 C5 C4 C3 2.2(10) . . . . ?
C6 C7 C9 N2 50.2(5) . . . . ?
C6 C7 C9 C17 -179.9(4) . . . . ?
C6 C7 C9 C10 -69.3(5) . . . . ?
C6 C7 C8 N3 0.0(6) . . . . ?
C6 C1 C2 C3 -2.8(12) . . . . ?
C5 N3 C8 C7 -0.4(6) . . . . ?
C5 C6 C7 C9 -177.2(4) . . . . ?
C5 C6 C7 C8 0.4(5) . . . . ?
C5 C6 C1 C2 2.2(9) . . . . ?
C5 C4 C3 C2 -2.9(13) . . . . ?
C17 C9 C10 O2 -173.4(5) . . . . ?
C17 C9 C10 N1 6.2(4) . . . . ?
C17 C12 C13 C14 -1.4(10) . . . . ?
C17 C16 C15 C14 2.4(10) . . . . ?
C7 C6 C5 N3 -0.6(5) . . . . ?
C7 C6 C5 C4 179.5(5) . . . . ?
C7 C6 C1 C2 -179.6(7) . . . . ?
C7 C9 C10 O2 68.8(6) . . . . ?
C7 C9 C10 N1 -111.7(4) . . . . ?
C9 C17 C12 N1 0.3(5) . . . . ?
C9 C17 C12 C13 -178.6(5) . . . . ?
C9 C17 C16 C15 178.5(5) . . . . ?
C9 C7 C8 N3 177.6(4) . . . . ?
C10 N1 C12 C17 4.2(6) . . . . ?
C10 N1 C12 C13 -177.0(6) . . . . ?
C12 N1 C10 O2 172.9(5) . . . . ?
C12 N1 C10 C9 -6.7(6) . . . . ?
C12 C17 C9 N2 -123.0(4) . . . . ?
C12 C17 C9 C7 111.5(4) . . . . ?
C12 C17 C9 C10 -3.8(5) . . . . ?
C12 C17 C16 C15 -2.9(8) . . . . ?
C8 N3 C5 C6 0.6(6) . . . . ?
C8 N3 C5 C4 -179.5(6) . . . . ?
C8 C7 C9 N2 -126.8(5) . . . . ?
C8 C7 C9 C17 3.1(6) . . . . ?
C8 C7 C9 C10 113.7(5) . . . . ?
C1 C6 C5 N3 178.1(5) . . . . ?
C1 C6 C5 C4 -1.9(8) . . . . ?
C1 C6 C7 C9 4.5(9) . . . . ?
C1 C6 C7 C8 -178.0(6) . . . . ?
C16 C17 C9 N2 55.7(7) . . . . ?
C16 C17 C9 C7 -69.8(6) . . . . ?
C16 C17 C9 C10 174.8(5) . . . . ?
C16 C17 C12 N1 -178.6(4) . . . . ?
C16 C17 C12 C13 2.5(8) . . . . ?
C15 C14 C13 C12 0.8(11) . . . . ?
C13 C14 C15 C16 -1.3(11) . . . . ?
C4 C3 C2 C1 3.2(14) . . . . ?
C18 S1 N2 C9 147.3(3) . . . . ?
C11 N1 C10 O2 -2.5(8) . . . . ?
C11 N1 C10 C9 177.9(6) . . . . ?
C11 N1 C12 C17 179.5(6) . . . . ?
C11 N1 C12 C13 -1.7(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 176 electrons were 
found in a volume of 1036Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.458[CH3COOCH2CH3] per formula unit 
which account for 176 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.071 -0.203 -0.250 517.5 87.9 '1.83 CH3COOCH2CH3'
2 -0.267 -0.164 0.250 517.5 88.2 '1.83 CH3COOCH2CH3'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
