# Supplementary Information (SI) for Chemical Communications.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2489381'
loop_
_audit_author_name
_audit_author_address
'Ding Du'
;China Pharmaceutical University
China
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2025-12-11 downloaded from the CCDC.
;
_audit_creation_date             2025-08-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H23 N3 O3 S'
_chemical_formula_sum            'C24 H23 N3 O3 S'
_chemical_formula_weight         433.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         chno
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           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   35.6279(17)
_cell_length_b                   7.9727(4)
_cell_length_c                   15.4012(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4374.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      78.2790
_cell_measurement_theta_min      2.4520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.118a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_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    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1076
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27910
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.764
_diffrn_reflns_theta_min         5.687
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -117.00 -91.00   0.50    0.50    -- -105.00 -38.00 -30.00   52
  2  ω   -174.00-138.00   0.50    0.50    -- -105.00 -38.00 -30.00   72
  3  ω   -127.00-101.00   0.50    0.50    -- -105.00 -28.00 -99.00   52
  4  ω   -114.00 -44.00   0.50    0.16    --  -47.33 -28.00 -99.00  140
  5  ω    -65.00 -39.00   0.50    0.50    -- -105.00  57.00   0.00   52
  6  ω    -65.00 -40.00   0.50    0.50    -- -105.00  57.00  60.00   50
  7  ω    -61.00 -35.00   0.50    0.50    -- -105.00  57.00 150.00   52
  8  ω    -64.00 -39.00   0.50    0.50    -- -105.00  57.00 -30.00   50
  9  ω    -64.00 -33.00   0.50    0.50    -- -105.00  57.00 -90.00   62
 10  ω    -64.00 -33.00   0.50    0.50    -- -105.00  57.00 -60.00   62
 11  ω    -65.00 -34.00   0.50    0.50    -- -105.00  57.00-120.00   62
 12  ω    -62.00 -32.00   0.50    0.50    -- -105.00  57.00-150.00   60
 13  ω    -66.00 -41.00   0.50    0.50    -- -105.00  57.00-180.00   50
 14  ω   -105.00 -55.00   0.50    0.50    -- -105.00  77.00-150.00  100
 15  ω    -29.00  18.00   0.50    0.16    --  -47.33  38.00-150.00   94
 16  ω    -40.00  26.00   0.50    0.16    --  -47.33  38.00-180.00  132
 17  ω    -24.00  19.00   0.50    0.16    --  -47.33  28.00  62.00   86
 18  ω     34.00 122.00   0.50    0.16    --   47.33  28.00  62.00  176
 19  ω    103.00 128.00   0.50    0.50    --  112.48  57.00 150.00   50
 20  ω    101.00 176.00   0.50    0.50    --  112.48  38.00 150.00  150
 21  ω    151.00 176.00   0.50    0.50    --  112.48  57.00 150.00   50
 22  ω     98.00 171.00   0.50    0.50    --  112.48  28.00  62.00  146
 23  ω      3.00  28.00   0.50    0.16    --   47.33 -28.00 -99.00   50
 24  ω     71.00  99.00   0.50    0.50    --  112.48 -77.00   0.00   56
 25  ω     54.00  80.00   0.50    0.50    --  112.48-125.00 120.00   52
 26  ω     85.00 110.00   0.50    0.50    --  112.48-125.00 120.00   50
 27  ω     43.00 100.00   0.50    0.50    --  112.48 -99.00 120.00  114
 28  ω   -117.00 -65.00   0.50    0.16    --  -46.65 178.00 -60.00  104
 29  ω    -68.00  -7.00   0.50    0.16    --  -46.65  77.00-150.00  122
 30  ω     87.00 113.00   0.50    0.16    --   46.65 178.00 120.00   52
 31  ω   -113.00 -94.00   0.50    0.50    -- -105.00-125.00 -60.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0090115000
_diffrn_orient_matrix_UB_12      0.0398954000
_diffrn_orient_matrix_UB_13      -0.0722673000
_diffrn_orient_matrix_UB_21      -0.0994151000
_diffrn_orient_matrix_UB_22      -0.0026451000
_diffrn_orient_matrix_UB_23      0.0171604000
_diffrn_orient_matrix_UB_31      0.0059853000
_diffrn_orient_matrix_UB_32      0.0165075000
_diffrn_orient_matrix_UB_33      0.1783672000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2954
_reflns_number_total             4550
_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       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.118a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00040(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.1043
_refine_ls_restrained_S_all      1.205
_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)+(0.0290P)²+12.2264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2051
_refine_ls_wR_factor_ref         0.2229
_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. Others
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
 Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(2)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=FVAR(2)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=1-FVAR(3)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(3)
3.a Aromatic/amide H refined with riding coordinates:
 N003(H003), C17(H17), C2(H2), C11(H11), C20(H20), C12(H12), C5(H5), C3(H3),
 C4(H4), C21(H21), C14(H14)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C),
 C10A(H10D,H10E,H10F), C9A(H9AA,H9AB,H9AC), C8A(H8AA,H8AB,H8AC)
;
_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 0.53763(3) 0.31761(17) 0.52371(8) 0.0526(4) Uani 1 1 d . . . . .
O2 O 0.59591(9) 0.4720(5) 0.5992(2) 0.0644(11) Uani 1 1 d . . . . .
N003 N 0.54625(10) 0.4399(5) 0.6885(2) 0.0502(10) Uani 1 1 d . . . . .
H003 H 0.537901 0.453321 0.740408 0.060 Uiso 1 1 calc R U . . .
N004 N 0.48770(10) 0.3411(6) 0.6459(2) 0.0498(10) Uani 1 1 d . . . . .
N005 N 0.63959(11) 0.6045(5) 0.7422(3) 0.0503(10) Uani 1 1 d . . . . .
O1 O 0.42443(12) 0.0512(6) 0.3547(3) 0.0805(13) Uani 1 1 d . . . . .
C22 C 0.52247(13) 0.3720(6) 0.6279(3) 0.0461(11) Uani 1 1 d . . . . .
C24 C 0.60244(13) 0.5620(7) 0.7456(3) 0.0500(12) Uani 1 1 d . . . . .
C18 C 0.49290(13) 0.2422(6) 0.5030(3) 0.0482(11) Uani 1 1 d . . . . .
C19 C 0.46996(13) 0.2637(6) 0.5753(3) 0.0466(11) Uani 1 1 d . . . . .
O3 O 0.69467(14) 0.8321(7) 0.8980(3) 0.1036(17) Uani 1 1 d . . . . .
C6 C 0.68574(13) 0.4440(7) 0.6520(3) 0.0536(13) Uani 1 1 d . . . . .
C23 C 0.58248(13) 0.4876(7) 0.6715(3) 0.0494(12) Uani 1 1 d . . . . .
C1 C 0.66478(13) 0.5881(7) 0.6677(3) 0.0517(12) Uani 1 1 d . . . . .
C17 C 0.47904(15) 0.1707(7) 0.4268(3) 0.0550(13) Uani 1 1 d . . . . .
H17 H 0.494352 0.156928 0.378398 0.066 Uiso 1 1 calc R U . . .
C2 C 0.66630(15) 0.7283(8) 0.6147(4) 0.0636(14) Uani 1 1 d . . . . .
H2 H 0.651755 0.821863 0.627698 0.076 Uiso 1 1 calc R U . . .
C13 C 0.64933(15) 0.6839(8) 0.8190(3) 0.0614(14) Uani 1 1 d . . . . .
C11 C 0.58891(15) 0.6054(7) 0.8268(3) 0.0612(14) Uani 1 1 d . . . . .
H11 H 0.564748 0.586638 0.847546 0.073 Uiso 1 1 calc R U . . .
C16 C 0.44214(16) 0.1213(7) 0.4253(3) 0.0589(14) Uani 1 1 d . . . . .
C20 C 0.43281(14) 0.2117(7) 0.5725(3) 0.0567(13) Uani 1 1 d . . . . .
H20 H 0.417340 0.225011 0.620655 0.068 Uiso 1 1 calc R U . . .
C12 C 0.61812(16) 0.6823(8) 0.8718(4) 0.0687(16) Uani 1 1 d . . . . .
H12 H 0.616786 0.725223 0.927903 0.082 Uiso 1 1 calc R U . . .
C5 C 0.70825(16) 0.4530(9) 0.5772(4) 0.0710(17) Uani 1 1 d . . . . .
H5 H 0.722636 0.359857 0.562553 0.085 Uiso 1 1 calc R U . . .
C3 C 0.68930(17) 0.7299(9) 0.5426(4) 0.0742(18) Uani 1 1 d . . . . .
H3 H 0.690541 0.823812 0.506934 0.089 Uiso 1 1 calc R U . . .
C4 C 0.71016(17) 0.5908(10) 0.5248(4) 0.0769(18) Uani 1 1 d . . . . .
H4 H 0.725842 0.589801 0.476563 0.092 Uiso 1 1 calc R U . . .
C21 C 0.41923(16) 0.1407(8) 0.4980(3) 0.0640(15) Uani 1 1 d . . . . .
H21 H 0.394404 0.104972 0.495797 0.077 Uiso 1 1 calc R U . . .
C7 C 0.68625(16) 0.2843(8) 0.7075(4) 0.0645(15) Uani 1 1 d . . . . .
C14 C 0.68639(17) 0.7502(8) 0.8352(4) 0.0729(17) Uani 1 1 d . . . . .
H14 H 0.705052 0.728252 0.794547 0.088 Uiso 1 1 calc R U . . .
C15 C 0.4460(2) 0.0256(9) 0.2787(4) 0.088(2) Uani 1 1 d . . . . .
H15A H 0.430298 -0.020453 0.233996 0.132 Uiso 1 1 calc R U . . .
H15B H 0.466085 -0.050980 0.291073 0.132 Uiso 1 1 calc R U . . .
H15C H 0.456174 0.130696 0.259602 0.132 Uiso 1 1 calc R U . . .
C9 C 0.7145(3) 0.1514(12) 0.6742(6) 0.085(4) Uiso 0.726(17) 1 d . . P A 1
H9A H 0.708105 0.120112 0.615817 0.127 Uiso 0.726(17) 1 calc R U P A 1
H9B H 0.713547 0.054261 0.710899 0.127 Uiso 0.726(17) 1 calc R U P A 1
H9C H 0.739395 0.197571 0.675094 0.127 Uiso 0.726(17) 1 calc R U P A 1
C10 C 0.6486(3) 0.1917(14) 0.7070(7) 0.085(4) Uiso 0.680(15) 1 d . . P A 1
H10A H 0.629799 0.260638 0.733859 0.128 Uiso 0.680(15) 1 calc R U P A 1
H10B H 0.650964 0.088487 0.738550 0.128 Uiso 0.680(15) 1 calc R U P A 1
H10C H 0.641397 0.168101 0.648147 0.128 Uiso 0.680(15) 1 calc R U P A 1
C8 C 0.6991(3) 0.3225(15) 0.8013(8) 0.104(5) Uiso 0.717(16) 1 d . . P A 1
H8A H 0.720916 0.393021 0.799884 0.155 Uiso 0.717(16) 1 calc R U P A 1
H8B H 0.705019 0.219453 0.830472 0.155 Uiso 0.717(16) 1 calc R U P A 1
H8C H 0.679267 0.378864 0.831888 0.155 Uiso 0.717(16) 1 calc R U P A 1
C10A C 0.6572(7) 0.266(3) 0.7780(17) 0.098(9) Uiso 0.320(15) 1 d . . P A 2
H10D H 0.663572 0.337301 0.825959 0.148 Uiso 0.320(15) 1 calc R U P A 2
H10E H 0.656423 0.151396 0.797219 0.148 Uiso 0.320(15) 1 calc R U P A 2
H10F H 0.633005 0.297302 0.755730 0.148 Uiso 0.320(15) 1 calc R U P A 2
C9A C 0.6795(12) 0.135(5) 0.644(2) 0.140(17) Uiso 0.274(17) 1 d . . P A 2
H9AA H 0.653457 0.130000 0.628809 0.210 Uiso 0.274(17) 1 calc R U P A 2
H9AB H 0.686721 0.031956 0.671980 0.210 Uiso 0.274(17) 1 calc R U P A 2
H9AC H 0.694339 0.150467 0.592691 0.210 Uiso 0.274(17) 1 calc R U P A 2
C8A C 0.7252(9) 0.275(4) 0.749(2) 0.109(12) Uiso 0.283(16) 1 d . . P A 2
H8AA H 0.743935 0.290257 0.704466 0.163 Uiso 0.283(16) 1 calc R U P A 2
H8AB H 0.728480 0.166856 0.775193 0.163 Uiso 0.283(16) 1 calc R U P A 2
H8AC H 0.727630 0.360859 0.791659 0.163 Uiso 0.283(16) 1 calc R U P A 2


_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 C22 1.748(5) . ?
S1 C18 1.733(5) . ?
O2 C23 1.218(5) . ?
N003 H003 0.8600 . ?
N003 C22 1.371(6) . ?
N003 C23 1.371(6) . ?
N004 C22 1.293(6) . ?
N004 C19 1.401(6) . ?
N005 C24 1.367(6) . ?
N005 C1 1.463(6) . ?
N005 C13 1.385(6) . ?
O1 C16 1.376(6) . ?
O1 C15 1.414(7) . ?
C24 C23 1.470(7) . ?
C24 C11 1.385(6) . ?
C18 C19 1.392(6) . ?
C18 C17 1.395(7) . ?
C19 C20 1.388(7) . ?
O3 C14 1.204(7) . ?
C6 C1 1.392(7) . ?
C6 C5 1.405(7) . ?
C6 C7 1.534(8) . ?
C1 C2 1.386(7) . ?
C17 H17 0.9300 . ?
C17 C16 1.373(7) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(7) . ?
C13 C12 1.378(7) . ?
C13 C14 1.444(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(7) . ?
C16 C21 1.394(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(7) . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.364(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.363(9) . ?
C4 H4 0.9300 . ?
C21 H21 0.9300 . ?
C7 C9 1.549(11) . ?
C7 C10 1.531(11) . ?
C7 C8 1.547(12) . ?
C7 C10A 1.51(2) . ?
C7 C9A 1.56(4) . ?
C7 C8A 1.53(3) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 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
C18 S1 C22 88.3(2) . . ?
C22 N003 H003 117.9 . . ?
C23 N003 H003 117.9 . . ?
C23 N003 C22 124.2(4) . . ?
C22 N004 C19 110.5(4) . . ?
C24 N005 C1 127.0(4) . . ?
C24 N005 C13 108.9(4) . . ?
C13 N005 C1 123.8(4) . . ?
C16 O1 C15 117.6(5) . . ?
N003 C22 S1 122.1(3) . . ?
N004 C22 S1 116.5(4) . . ?
N004 C22 N003 121.4(4) . . ?
N005 C24 C23 122.6(4) . . ?
N005 C24 C11 108.0(4) . . ?
C11 C24 C23 129.3(5) . . ?
C19 C18 S1 110.5(4) . . ?
C19 C18 C17 121.0(5) . . ?
C17 C18 S1 128.5(4) . . ?
C18 C19 N004 114.2(4) . . ?
C20 C19 N004 125.9(4) . . ?
C20 C19 C18 119.9(4) . . ?
C1 C6 C5 114.0(5) . . ?
C1 C6 C7 126.5(5) . . ?
C5 C6 C7 119.5(5) . . ?
O2 C23 N003 121.0(4) . . ?
O2 C23 C24 124.1(4) . . ?
N003 C23 C24 114.8(4) . . ?
C6 C1 N005 122.6(5) . . ?
C2 C1 N005 114.5(5) . . ?
C2 C1 C6 122.9(5) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 C18 118.0(5) . . ?
C16 C17 H17 121.0 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(6) . . ?
C3 C2 H2 119.8 . . ?
N005 C13 C14 122.9(5) . . ?
C12 C13 N005 107.3(5) . . ?
C12 C13 C14 129.8(5) . . ?
C24 C11 H11 126.3 . . ?
C24 C11 C12 107.4(5) . . ?
C12 C11 H11 126.3 . . ?
O1 C16 C21 114.3(5) . . ?
C17 C16 O1 124.6(5) . . ?
C17 C16 C21 121.1(5) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.1(5) . . ?
C21 C20 H20 120.4 . . ?
C13 C12 C11 108.3(5) . . ?
C13 C12 H12 125.9 . . ?
C11 C12 H12 125.9 . . ?
C6 C5 H5 118.2 . . ?
C4 C5 C6 123.6(6) . . ?
C4 C5 H5 118.2 . . ?
C2 C3 H3 120.7 . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 H3 120.7 . . ?
C5 C4 H4 119.7 . . ?
C3 C4 C5 120.6(6) . . ?
C3 C4 H4 119.7 . . ?
C16 C21 H21 119.6 . . ?
C20 C21 C16 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
C6 C7 C9 113.0(6) . . ?
C6 C7 C8 111.1(6) . . ?
C6 C7 C9A 106.5(14) . . ?
C10 C7 C6 112.7(6) . . ?
C10 C7 C9 103.8(7) . . ?
C10 C7 C8 111.0(7) . . ?
C8 C7 C9 104.6(7) . . ?
C10A C7 C6 118.3(10) . . ?
C10A C7 C9A 105.7(19) . . ?
C10A C7 C8A 108.7(16) . . ?
C8A C7 C6 106.5(12) . . ?
C8A C7 C9A 111(2) . . ?
O3 C14 C13 124.1(6) . . ?
O3 C14 H14 117.9 . . ?
C13 C14 H14 117.9 . . ?
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 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 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 C18 C19 N004 0.7(6) . . . . ?
S1 C18 C19 C20 179.9(4) . . . . ?
S1 C18 C17 C16 -179.3(4) . . . . ?
N004 C19 C20 C21 178.7(5) . . . . ?
N005 C24 C23 O2 -7.1(9) . . . . ?
N005 C24 C23 N003 174.8(5) . . . . ?
N005 C24 C11 C12 2.6(7) . . . . ?
N005 C1 C2 C3 179.3(5) . . . . ?
N005 C13 C12 C11 -1.3(7) . . . . ?
N005 C13 C14 O3 173.3(6) . . . . ?
O1 C16 C21 C20 -178.7(5) . . . . ?
C22 S1 C18 C19 0.2(4) . . . . ?
C22 S1 C18 C17 179.2(5) . . . . ?
C22 N003 C23 O2 0.1(8) . . . . ?
C22 N003 C23 C24 178.3(4) . . . . ?
C22 N004 C19 C18 -1.5(6) . . . . ?
C22 N004 C19 C20 179.3(5) . . . . ?
C24 N005 C1 C6 -89.7(6) . . . . ?
C24 N005 C1 C2 90.9(6) . . . . ?
C24 N005 C13 C12 3.0(7) . . . . ?
C24 N005 C13 C14 -177.8(6) . . . . ?
C24 C11 C12 C13 -0.8(7) . . . . ?
C18 S1 C22 N003 177.2(4) . . . . ?
C18 S1 C22 N004 -1.1(4) . . . . ?
C18 C19 C20 C21 -0.4(8) . . . . ?
C18 C17 C16 O1 179.1(5) . . . . ?
C18 C17 C16 C21 -0.5(8) . . . . ?
C19 N004 C22 S1 1.7(6) . . . . ?
C19 N004 C22 N003 -176.6(4) . . . . ?
C19 C18 C17 C16 -0.4(8) . . . . ?
C19 C20 C21 C16 -0.4(9) . . . . ?
C6 C1 C2 C3 -0.1(8) . . . . ?
C6 C5 C4 C3 -0.8(10) . . . . ?
C23 N003 C22 S1 7.1(7) . . . . ?
C23 N003 C22 N004 -174.7(5) . . . . ?
C23 C24 C11 C12 -175.8(6) . . . . ?
C1 N005 C24 C23 1.3(8) . . . . ?
C1 N005 C24 C11 -177.2(5) . . . . ?
C1 N005 C13 C12 176.9(5) . . . . ?
C1 N005 C13 C14 -3.8(9) . . . . ?
C1 C6 C5 C4 1.0(8) . . . . ?
C1 C6 C7 C9 -176.7(6) . . . . ?
C1 C6 C7 C10 66.0(8) . . . . ?
C1 C6 C7 C8 -59.4(8) . . . . ?
C1 C6 C7 C10A 10.6(14) . . . . ?
C1 C6 C7 C9A 129.4(17) . . . . ?
C1 C6 C7 C8A -112.0(14) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C17 C18 C19 N004 -178.4(4) . . . . ?
C17 C18 C19 C20 0.8(8) . . . . ?
C17 C16 C21 C20 0.9(9) . . . . ?
C2 C3 C4 C5 0.1(10) . . . . ?
C13 N005 C24 C23 175.0(5) . . . . ?
C13 N005 C24 C11 -3.5(6) . . . . ?
C13 N005 C1 C6 97.5(6) . . . . ?
C13 N005 C1 C2 -81.9(6) . . . . ?
C11 C24 C23 O2 171.0(6) . . . . ?
C11 C24 C23 N003 -7.0(8) . . . . ?
C12 C13 C14 O3 -7.6(12) . . . . ?
C5 C6 C1 N005 -179.9(4) . . . . ?
C5 C6 C1 C2 -0.6(7) . . . . ?
C5 C6 C7 C9 3.1(8) . . . . ?
C5 C6 C7 C10 -114.3(7) . . . . ?
C5 C6 C7 C8 120.3(7) . . . . ?
C5 C6 C7 C10A -169.6(13) . . . . ?
C5 C6 C7 C9A -50.9(17) . . . . ?
C5 C6 C7 C8A 67.8(15) . . . . ?
C7 C6 C1 N005 -0.2(8) . . . . ?
C7 C6 C1 C2 179.2(5) . . . . ?
C7 C6 C5 C4 -178.7(5) . . . . ?
C14 C13 C12 C11 179.5(6) . . . . ?
C15 O1 C16 C17 1.2(8) . . . . ?
C15 O1 C16 C21 -179.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.562
_oxdiff_exptl_absorpt_empirical_full_min 0.546
