# Supplementary Information (SI) for ChemComm.
# 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_exp_2823_auto
_database_code_depnum_ccdc_archive 'CCDC 2430851'
loop_
_audit_author_name
_audit_author_address
Lin-Li
;South China Agricultural University
China
;
_audit_update_record             
;
2025-12-03 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_audit_creation_date             2024-05-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H33 N3 O6 S'
_chemical_formula_sum            'C32 H33 N3 O6 S'
_chemical_formula_weight         587.67
_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 0.0181 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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9426(3)
_cell_length_b                   23.9740(6)
_cell_length_c                   12.4843(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.300(3)
_cell_angle_gamma                90
_cell_volume                     2936.69(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10921
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.1680
_cell_measurement_theta_min      3.6890
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
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    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23034
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.378
_diffrn_reflns_theta_min         3.687
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  27.00   0.50    0.50    --  -46.12  44.00 -60.00  102
  2  ω   -118.00 -64.00   0.50    0.50    --  -46.12 -44.00 148.00  108
  3  ω    -57.00 -31.00   0.50    0.50    --  -46.12 -44.00 148.00   52
  4  ω   -152.00-127.00   0.50    3.00    --  -99.00 -44.00 148.00   50
  5  ω     85.00 110.00   0.50    3.00    --   99.00  44.00 -60.00   50
  6  ω    118.00 170.00   0.50    3.00    --   99.00  44.00 -60.00  104
  7  ω     26.00  51.00   0.50    3.00    --   99.00 -44.00 148.00   50
  8  ω    -24.00  28.00   0.50    0.50    --  -46.12  19.00  90.00  104
  9  ω     75.00 105.00   0.50    0.50    --   46.12  44.00 -60.00   60
 10  ω     19.00  91.00   0.50    0.50    --   46.12-125.00 -90.00  144
 11  ω      4.00  30.00   0.50    0.50    --   46.12 -44.00 148.00   52
 12  ω    -69.00 -35.00   0.50    3.00    --  -99.00  61.00 -60.00   68
 13  ω   -118.00 -75.00   0.50    3.00    --  -99.00-125.00 -90.00   86
 14  ω    -69.00 -41.00   0.50    3.00    --  -99.00  61.00 120.00   56
 15  ω    -72.00 -46.00   0.50    3.00    --  -99.00  77.00-180.00   52
 16  ω    -68.00 -42.00   0.50    3.00    --  -99.00  61.00 -90.00   52
 17  ω     26.00  70.00   0.50    3.00    --   99.00 -61.00 150.00   88
 18  ω     40.00 104.00   0.50    3.00    --   99.00 -94.00  30.00  128
 19  ω     28.00  53.00   0.50    3.00    --   99.00 -45.00  90.00   50
 20  ω     69.00 112.00   0.50    3.00    --   99.00-125.00  30.00   86
 21  ω     27.00  52.00   0.50    3.00    --   99.00 -45.00 -60.00   50
 22  ω     31.00  57.00   0.50    3.00    --   99.00-125.00  30.00   52
 23  ω     27.00  52.00   0.50    3.00    --   99.00 -45.00 120.00   50
 24  ω     27.00  53.00   0.50    3.00    --   99.00 -45.00-180.00   52
 25  ω     27.00  71.00   0.50    3.00    --   99.00 -61.00  60.00   88
 26  ω     97.00 123.00   0.50    3.00    --   99.00  45.00  60.00   52
 27  ω    133.00 169.00   0.50    3.00    --   99.00  45.00  60.00   72
 28  ω     37.00  64.00   0.50    3.00    --   99.00 -61.00   0.00   54
 29  ω     84.00 158.00   0.50    3.00    --   99.00  15.00  60.00  148
 30  ω    150.00 175.00   0.50    3.00    --   99.00  15.00 -90.00   50
 31  ω     99.00 137.00   0.50    3.00    --   99.00  15.00 -90.00   76
 32  ω     28.00  53.00   0.50    3.00    --   99.00 -45.00  60.00   50
 33  ω     27.00  52.00   0.50    3.00    --   99.00 -45.00 -30.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1420374000
_diffrn_orient_matrix_UB_12      0.0250025000
_diffrn_orient_matrix_UB_13      0.0401163000
_diffrn_orient_matrix_UB_21      0.0021787000
_diffrn_orient_matrix_UB_22      0.0248811000
_diffrn_orient_matrix_UB_23      -0.1134642000
_diffrn_orient_matrix_UB_31      -0.0669771000
_diffrn_orient_matrix_UB_32      0.0536822000
_diffrn_orient_matrix_UB_33      0.0340025000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5129
_reflns_number_total             5789
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_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         0.519
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5789
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.111
_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)+(0.0279P)²+8.2390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1770
_refine_ls_wR_factor_ref         0.1811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C21B(0.5) H21a(0.5) H21b(0.5) O1A(0.5) O2A(0.5) O1B(0.5) O2B(0.5)
 C22A(0.5) H22a(0.5) H22b(0.5) H22c(0.5) C21A(0.5) H21c(0.5) H21d(0.5)
 C22B(0.5) H22d(0.5) H22e(0.5) H22f(0.5) C20A(0.5) C20B(0.5)
3.a Ternary CH refined with riding coordinates:
 C15(H15), C19(H19)
3.b Secondary CH2 refined with riding coordinates:
 C18(H18a,H18b), C24(H24a,H24b), C21B(H21a,H21b), C21A(H21c,H21d)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C16(H16), C17(H17), C10(H10), C27(H27), C13(H13), C28(H28), C11(H11),
 C12(H12), C31(H31), C8(H8), C4(H4), C30(H30), C5(H5), C6(H6), C7(H7)
3.d Idealised Me refined as rotating group:
 C32(H32a,H32b,H32c), C25(H25a,H25b,H25c), C22A(H22a,H22b,H22c), C22B(H22d,
 H22e,H22f)
;
_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 0.50519(10) 0.11666(4) 0.66228(7) 0.0372(2) Uani 1 1 d . . . . .
O3 O 0.6811(3) 0.44342(12) 0.81708(19) 0.0407(6) Uani 1 1 d . . . . .
O5 O 0.6456(3) 0.13260(11) 0.6811(2) 0.0421(6) Uani 1 1 d . . . . .
O6 O 0.4543(3) 0.08123(11) 0.5727(2) 0.0458(7) Uani 1 1 d . . . . .
N1 N 0.3983(3) 0.36958(13) 0.6892(2) 0.0297(6) Uani 1 1 d . . . . .
N2 N 0.5173(3) 0.38463(13) 0.7577(2) 0.0306(6) Uani 1 1 d . . . . .
H2 H 0.571090 0.358990 0.792142 0.037 Uiso 1 1 calc R U . . .
N3 N 0.4142(3) 0.17606(12) 0.6432(2) 0.0316(6) Uani 1 1 d . . . . .
O4 O 0.4722(3) 0.47807(13) 0.7476(3) 0.0722(11) Uani 1 1 d . . . . .
C1 C 0.3353(3) 0.24283(13) 0.7489(2) 0.0255(7) Uani 1 1 d . . . . .
C9 C 0.2189(3) 0.21206(13) 0.6929(2) 0.0266(7) Uani 1 1 d . . . . .
C15 C 0.3301(3) 0.29566(13) 0.8122(2) 0.0249(6) Uani 1 1 d . . . . .
H15 H 0.423077 0.302895 0.853901 0.030 Uiso 1 1 calc R U . . .
C19 C 0.2875(3) 0.34667(13) 0.7385(2) 0.0254(6) Uani 1 1 d . . . . .
H19 H 0.214762 0.334102 0.678556 0.031 Uiso 1 1 calc R U . . .
C16 C 0.2288(3) 0.29887(15) 0.8899(3) 0.0304(7) Uani 1 1 d . . . . .
H16 H 0.208035 0.268709 0.933840 0.036 Uiso 1 1 calc R U . . .
C2 C 0.4500(3) 0.22103(15) 0.7188(2) 0.0303(7) Uani 1 1 d . . . . .
C14 C 0.2689(4) 0.17136(14) 0.6295(2) 0.0303(7) Uani 1 1 d . . . . .
C17 C 0.1724(4) 0.34907(15) 0.8894(3) 0.0336(8) Uani 1 1 d . . . . .
H17 H 0.108034 0.359436 0.934310 0.040 Uiso 1 1 calc R U . . .
C10 C 0.0788(4) 0.21826(14) 0.6893(3) 0.0324(7) Uani 1 1 d . . . . .
H10 H 0.043636 0.246025 0.731498 0.039 Uiso 1 1 calc R U . . .
C18 C 0.2222(4) 0.38750(15) 0.8095(3) 0.0346(8) Uani 1 1 d . . . . .
H18A H 0.289928 0.414401 0.846271 0.041 Uiso 1 1 calc R U . . .
H18B H 0.145968 0.408217 0.766276 0.041 Uiso 1 1 calc R U . . .
C3 C 0.5882(3) 0.24584(17) 0.7360(3) 0.0367(8) Uani 1 1 d . . . . .
C26 C 0.4594(4) 0.08954(15) 0.7818(3) 0.0351(8) Uani 1 1 d . . . . .
C27 C 0.5252(4) 0.10957(15) 0.8809(3) 0.0363(8) Uani 1 1 d . . . . .
H27 H 0.598224 0.135341 0.883543 0.044 Uiso 1 1 calc R U . . .
C13 C 0.1828(4) 0.13577(15) 0.5619(3) 0.0375(9) Uani 1 1 d . . . . .
H13 H 0.217596 0.108365 0.518695 0.045 Uiso 1 1 calc R U . . .
C28 C 0.4837(4) 0.09179(16) 0.9756(3) 0.0402(9) Uani 1 1 d . . . . .
H28 H 0.528811 0.105654 1.043289 0.048 Uiso 1 1 calc R U . . .
C11 C -0.0084(4) 0.18284(14) 0.6224(3) 0.0372(8) Uani 1 1 d . . . . .
H11 H -0.104201 0.186349 0.618814 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5489(4) 0.43931(17) 0.7704(3) 0.0395(9) Uani 1 1 d . . . . .
C12 C 0.0440(4) 0.14215(15) 0.5604(3) 0.0398(9) Uani 1 1 d . . . . .
H12 H -0.017382 0.118139 0.515941 0.048 Uiso 1 1 calc R U . . .
C29 C 0.3765(4) 0.05376(16) 0.9740(3) 0.0416(9) Uani 1 1 d . . . . .
C31 C 0.3530(4) 0.05119(16) 0.7774(3) 0.0420(9) Uani 1 1 d . . . . .
H31 H 0.308217 0.037411 0.709563 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6389(4) 0.2669(2) 0.6466(3) 0.0472(10) Uani 1 1 d . . . . .
H8 H 0.590377 0.260410 0.575727 0.057 Uiso 1 1 calc R U . . .
C24 C 0.7334(4) 0.49962(18) 0.8419(3) 0.0471(10) Uani 1 1 d . . . . .
H24A H 0.691684 0.525452 0.784044 0.056 Uiso 1 1 calc R U . . .
H24B H 0.833208 0.499825 0.842946 0.056 Uiso 1 1 calc R U . . .
C4 C 0.6624(4) 0.25475(19) 0.8392(3) 0.0472(10) Uani 1 1 d . . . . .
H4 H 0.630601 0.240280 0.901421 0.057 Uiso 1 1 calc R U . . .
C30 C 0.3137(4) 0.03358(16) 0.8730(3) 0.0439(9) Uani 1 1 d . . . . .
H30 H 0.242228 0.007065 0.870215 0.053 Uiso 1 1 calc R U . . .
C32 C 0.3303(5) 0.03581(18) 1.0778(3) 0.0495(10) Uani 1 1 d . . . . .
H32A H 0.406587 0.038780 1.137969 0.074 Uiso 1 1 calc R U . . .
H32B H 0.298761 -0.002942 1.070883 0.074 Uiso 1 1 calc R U . . .
H32C H 0.255599 0.059912 1.092020 0.074 Uiso 1 1 calc R U . . .
C25 C 0.7040(5) 0.51940(18) 0.9473(4) 0.0575(12) Uani 1 1 d . . . . .
H25A H 0.605089 0.521271 0.945131 0.086 Uiso 1 1 calc R U . . .
H25B H 0.743528 0.556564 0.962451 0.086 Uiso 1 1 calc R U . . .
H25C H 0.743651 0.493516 1.004579 0.086 Uiso 1 1 calc R U . . .
C5 C 0.7848(4) 0.2854(2) 0.8506(4) 0.0569(12) Uani 1 1 d . . . . .
H5 H 0.836282 0.290967 0.920765 0.068 Uiso 1 1 calc R U . . .
C6 C 0.8301(4) 0.3071(2) 0.7620(4) 0.0635(14) Uani 1 1 d . . . . .
H6 H 0.910697 0.328984 0.770986 0.076 Uiso 1 1 calc R U . . .
C7 C 0.7596(4) 0.2974(2) 0.6596(4) 0.0625(14) Uani 1 1 d . . . . .
H7 H 0.793179 0.311421 0.597862 0.075 Uiso 1 1 calc R U . . .
C21B C 0.4868(8) 0.4239(3) 0.4414(6) 0.0367(16) Uani 0.5 1 d . . P A 2
H21A H 0.543874 0.457195 0.434644 0.044 Uiso 0.5 1 calc R U P A 2
H21B H 0.391638 0.433270 0.409855 0.044 Uiso 0.5 1 calc R U P A 2
O1A O 0.5182(5) 0.3730(2) 0.5511(3) 0.0281(10) Uani 0.5 1 d . . P B 1
O2A O 0.3078(5) 0.3334(2) 0.5191(4) 0.0296(10) Uani 0.5 1 d . . P B 1
O1B O 0.4935(5) 0.4101(2) 0.5556(4) 0.0299(10) Uani 0.5 1 d . . P A 2
O2B O 0.2837(5) 0.3720(3) 0.5181(4) 0.0433(13) Uani 0.5 1 d . . P A 2
C22A C 0.4581(9) 0.4105(3) 0.3688(7) 0.0393(17) Uani 0.5 1 d . . P B 1
H22A H 0.474080 0.406392 0.293812 0.059 Uiso 0.5 1 calc R U P B 1
H22B H 0.493475 0.446634 0.397442 0.059 Uiso 0.5 1 calc R U P B 1
H22C H 0.359986 0.408607 0.370632 0.059 Uiso 0.5 1 calc R U P B 1
C21A C 0.5296(8) 0.3644(3) 0.4373(6) 0.0341(16) Uani 0.5 1 d . . P B 1
H21C H 0.488500 0.328051 0.412519 0.041 Uiso 0.5 1 calc R U P B 1
H21D H 0.626967 0.363556 0.429013 0.041 Uiso 0.5 1 calc R U P B 1
C22B C 0.5355(10) 0.3761(4) 0.3784(8) 0.048(2) Uani 0.5 1 d . . P A 2
H22D H 0.541345 0.388440 0.304414 0.072 Uiso 0.5 1 calc R U P A 2
H22E H 0.471108 0.344989 0.375515 0.072 Uiso 0.5 1 calc R U P A 2
H22F H 0.625654 0.363903 0.414367 0.072 Uiso 0.5 1 calc R U P A 2
C20A C 0.4022(8) 0.3555(4) 0.5799(6) 0.0270(16) Uani 0.5 1 d . . P B 1
C20B C 0.3827(8) 0.3847(4) 0.5821(6) 0.0289(16) Uani 0.5 1 d . . 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 O5 1.430(3) . ?
S1 O6 1.430(3) . ?
S1 N3 1.683(3) . ?
S1 C26 1.754(4) . ?
O3 C23 1.352(4) . ?
O3 C24 1.459(5) . ?
N1 N2 1.391(4) . ?
N1 C19 1.454(4) . ?
N1 C20A 1.412(8) . ?
N1 C20B 1.369(8) . ?
N2 H2 0.8800 . ?
N2 C23 1.351(5) . ?
N3 C2 1.439(4) . ?
N3 C14 1.431(5) . ?
O4 C23 1.207(5) . ?
C1 C9 1.453(4) . ?
C1 C15 1.498(4) . ?
C1 C2 1.362(5) . ?
C9 C14 1.398(5) . ?
C9 C10 1.395(5) . ?
C15 H15 1.0000 . ?
C15 C19 1.547(4) . ?
C15 C16 1.509(4) . ?
C19 H19 1.0000 . ?
C19 C18 1.533(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.327(5) . ?
C2 C3 1.480(5) . ?
C14 C13 1.393(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.500(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C3 C8 1.392(6) . ?
C3 C4 1.393(5) . ?
C26 C27 1.388(5) . ?
C26 C31 1.396(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.385(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.400(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.397(6) . ?
C12 H12 0.9500 . ?
C29 C30 1.399(6) . ?
C29 C32 1.506(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.381(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.392(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.473(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.409(6) . ?
C30 H30 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.364(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(6) . ?
C7 H7 0.9500 . ?
C21B H21A 0.9900 . ?
C21B H21B 0.9900 . ?
C21B O1B 1.455(8) . ?
C21B C22B 1.514(11) . ?
O1A C21A 1.459(9) . ?
O1A C20A 1.330(9) . ?
O2A C20A 1.228(9) . ?
O1B C20B 1.346(9) . ?
O2B C20B 1.203(9) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C22A C21A 1.505(11) . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?

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
O5 S1 O6 120.02(17) . . ?
O5 S1 N3 106.58(16) . . ?
O5 S1 C26 109.87(17) . . ?
O6 S1 N3 106.12(15) . . ?
O6 S1 C26 109.70(18) . . ?
N3 S1 C26 103.10(15) . . ?
C23 O3 C24 116.6(3) . . ?
N2 N1 C19 117.7(2) . . ?
N2 N1 C20A 120.1(4) . . ?
C20A N1 C19 117.4(4) . . ?
C20B N1 N2 118.8(4) . . ?
C20B N1 C19 122.7(4) . . ?
N1 N2 H2 120.6 . . ?
C23 N2 N1 118.8(3) . . ?
C23 N2 H2 120.6 . . ?
C2 N3 S1 118.1(2) . . ?
C14 N3 S1 117.3(2) . . ?
C14 N3 C2 106.0(3) . . ?
C9 C1 C15 126.2(3) . . ?
C2 C1 C9 108.1(3) . . ?
C2 C1 C15 124.9(3) . . ?
C14 C9 C1 107.4(3) . . ?
C10 C9 C1 132.5(3) . . ?
C10 C9 C14 120.1(3) . . ?
C1 C15 H15 108.3 . . ?
C1 C15 C19 112.6(2) . . ?
C1 C15 C16 117.8(3) . . ?
C19 C15 H15 108.3 . . ?
C16 C15 H15 108.3 . . ?
C16 C15 C19 101.3(3) . . ?
N1 C19 C15 113.4(3) . . ?
N1 C19 H19 107.6 . . ?
N1 C19 C18 115.1(3) . . ?
C15 C19 H19 107.6 . . ?
C18 C19 C15 105.2(3) . . ?
C18 C19 H19 107.6 . . ?
C15 C16 H16 124.2 . . ?
C17 C16 C15 111.6(3) . . ?
C17 C16 H16 124.2 . . ?
N3 C2 C3 121.5(3) . . ?
C1 C2 N3 109.8(3) . . ?
C1 C2 C3 127.2(3) . . ?
C9 C14 N3 108.8(3) . . ?
C13 C14 N3 129.1(3) . . ?
C13 C14 C9 122.0(3) . . ?
C16 C17 H17 124.0 . . ?
C16 C17 C18 112.1(3) . . ?
C18 C17 H17 124.0 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 H10 120.8 . . ?
C19 C18 H18A 111.4 . . ?
C19 C18 H18B 111.4 . . ?
C17 C18 C19 102.0(3) . . ?
C17 C18 H18A 111.4 . . ?
C17 C18 H18B 111.4 . . ?
H18A C18 H18B 109.2 . . ?
C8 C3 C2 118.5(3) . . ?
C8 C3 C4 118.7(4) . . ?
C4 C3 C2 122.4(4) . . ?
C27 C26 S1 118.7(3) . . ?
C27 C26 C31 120.5(3) . . ?
C31 C26 S1 120.7(3) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.5(4) . . ?
C28 C27 H27 120.2 . . ?
C14 C13 H13 121.5 . . ?
C12 C13 C14 117.0(3) . . ?
C12 C13 H13 121.5 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.3(4) . . ?
C29 C28 H28 119.3 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
N2 C23 O3 108.2(3) . . ?
O4 C23 O3 125.4(4) . . ?
O4 C23 N2 126.4(4) . . ?
C13 C12 C11 122.0(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C28 C29 C32 120.7(4) . . ?
C30 C29 C28 117.8(3) . . ?
C30 C29 C32 121.5(4) . . ?
C26 C31 H31 120.5 . . ?
C30 C31 C26 119.0(4) . . ?
C30 C31 H31 120.5 . . ?
C3 C8 H8 119.5 . . ?
C3 C8 C7 121.0(4) . . ?
C7 C8 H8 119.5 . . ?
O3 C24 H24A 109.3 . . ?
O3 C24 H24B 109.3 . . ?
O3 C24 C25 111.8(3) . . ?
H24A C24 H24B 107.9 . . ?
C25 C24 H24A 109.3 . . ?
C25 C24 H24B 109.3 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.7(4) . . ?
C31 C30 H30 119.1 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.3(5) . . ?
C7 C6 H6 119.8 . . ?
C8 C7 H7 120.1 . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 H7 120.1 . . ?
H21A C21B H21B 108.0 . . ?
O1B C21B H21A 109.3 . . ?
O1B C21B H21B 109.3 . . ?
O1B C21B C22B 111.6(7) . . ?
C22B C21B H21A 109.3 . . ?
C22B C21B H21B 109.3 . . ?
C20A O1A C21A 115.2(5) . . ?
C20B O1B C21B 115.8(6) . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
O1A C21A C22A 110.2(6) . . ?
O1A C21A H21C 109.6 . . ?
O1A C21A H21D 109.6 . . ?
C22A C21A H21C 109.6 . . ?
C22A C21A H21D 109.6 . . ?
H21C C21A H21D 108.1 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
O1A C20A N1 110.3(6) . . ?
O2A C20A N1 124.2(6) . . ?
O2A C20A O1A 125.4(6) . . ?
O1B C20B N1 113.1(6) . . ?
O2B C20B N1 122.2(7) . . ?
O2B C20B O1B 124.4(7) . . ?

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 N3 C2 C1 -134.4(3) . . . . ?
S1 N3 C2 C3 58.7(4) . . . . ?
S1 N3 C14 C9 135.0(2) . . . . ?
S1 N3 C14 C13 -48.4(4) . . . . ?
S1 C26 C27 C28 175.3(3) . . . . ?
S1 C26 C31 C30 -175.7(3) . . . . ?
O5 S1 N3 C2 -47.3(3) . . . . ?
O5 S1 N3 C14 -176.1(2) . . . . ?
O5 S1 C26 C27 30.7(3) . . . . ?
O5 S1 C26 C31 -153.3(3) . . . . ?
O6 S1 N3 C2 -176.3(3) . . . . ?
O6 S1 N3 C14 54.9(3) . . . . ?
O6 S1 C26 C27 164.7(3) . . . . ?
O6 S1 C26 C31 -19.3(4) . . . . ?
N1 N2 C23 O3 -165.1(3) . . . . ?
N1 N2 C23 O4 17.1(6) . . . . ?
N1 C19 C18 C17 -151.7(3) . . . . ?
N2 N1 C19 C15 -54.7(4) . . . . ?
N2 N1 C19 C18 66.5(4) . . . . ?
N2 N1 C20A O1A -16.3(9) . . . . ?
N2 N1 C20A O2A 167.8(7) . . . . ?
N2 N1 C20B O1B 4.1(9) . . . . ?
N2 N1 C20B O2B 178.4(7) . . . . ?
N3 S1 C26 C27 -82.6(3) . . . . ?
N3 S1 C26 C31 93.4(3) . . . . ?
N3 C2 C3 C8 56.0(5) . . . . ?
N3 C2 C3 C4 -131.7(4) . . . . ?
N3 C14 C13 C12 -176.6(3) . . . . ?
C1 C9 C14 N3 -0.6(4) . . . . ?
C1 C9 C14 C13 -177.5(3) . . . . ?
C1 C9 C10 C11 176.9(3) . . . . ?
C1 C15 C19 N1 -79.8(3) . . . . ?
C1 C15 C19 C18 153.6(3) . . . . ?
C1 C15 C16 C17 -141.4(3) . . . . ?
C1 C2 C3 C8 -108.5(4) . . . . ?
C1 C2 C3 C4 63.9(5) . . . . ?
C9 C1 C15 C19 -71.9(4) . . . . ?
C9 C1 C15 C16 45.3(4) . . . . ?
C9 C1 C2 N3 0.1(4) . . . . ?
C9 C1 C2 C3 166.0(3) . . . . ?
C9 C14 C13 C12 -0.4(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C15 C1 C9 C14 170.0(3) . . . . ?
C15 C1 C9 C10 -6.6(6) . . . . ?
C15 C1 C2 N3 -169.7(3) . . . . ?
C15 C1 C2 C3 -3.8(6) . . . . ?
C15 C19 C18 C17 -26.1(3) . . . . ?
C15 C16 C17 C18 1.7(4) . . . . ?
C19 N1 N2 C23 -110.4(4) . . . . ?
C19 N1 C20A O1A -171.4(5) . . . . ?
C19 N1 C20A O2A 12.7(11) . . . . ?
C19 N1 C20B O1B 173.7(5) . . . . ?
C19 N1 C20B O2B -12.0(11) . . . . ?
C19 C15 C16 C17 -18.2(3) . . . . ?
C16 C15 C19 N1 153.5(3) . . . . ?
C16 C15 C19 C18 26.9(3) . . . . ?
C16 C17 C18 C19 15.8(4) . . . . ?
C2 N3 C14 C9 0.7(4) . . . . ?
C2 N3 C14 C13 177.3(3) . . . . ?
C2 C1 C9 C14 0.3(4) . . . . ?
C2 C1 C9 C10 -176.3(4) . . . . ?
C2 C1 C15 C19 96.1(4) . . . . ?
C2 C1 C15 C16 -146.7(3) . . . . ?
C2 C3 C8 C7 171.2(4) . . . . ?
C2 C3 C4 C5 -171.3(4) . . . . ?
C14 N3 C2 C1 -0.5(4) . . . . ?
C14 N3 C2 C3 -167.4(3) . . . . ?
C14 C9 C10 C11 0.6(5) . . . . ?
C14 C13 C12 C11 0.9(5) . . . . ?
C10 C9 C14 N3 176.5(3) . . . . ?
C10 C9 C14 C13 -0.4(5) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C3 C8 C7 C6 -0.2(7) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C26 S1 N3 C2 68.4(3) . . . . ?
C26 S1 N3 C14 -60.4(3) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C26 C31 C30 C29 0.9(6) . . . . ?
C27 C26 C31 C30 0.2(5) . . . . ?
C27 C28 C29 C30 0.9(6) . . . . ?
C27 C28 C29 C32 -178.6(4) . . . . ?
C28 C29 C30 C31 -1.5(6) . . . . ?
C23 O3 C24 C25 84.7(4) . . . . ?
C31 C26 C27 C28 -0.7(5) . . . . ?
C8 C3 C4 C5 1.0(6) . . . . ?
C24 O3 C23 N2 -177.5(3) . . . . ?
C24 O3 C23 O4 0.3(6) . . . . ?
C4 C3 C8 C7 -1.4(6) . . . . ?
C4 C5 C6 C7 -2.7(7) . . . . ?
C32 C29 C30 C31 178.0(4) . . . . ?
C5 C6 C7 C8 2.3(8) . . . . ?
C21B O1B C20B N1 176.2(6) . . . . ?
C21B O1B C20B O2B 2.0(13) . . . . ?
C21A O1A C20A N1 -175.8(6) . . . . ?
C21A O1A C20A O2A 0.0(12) . . . . ?
C22B C21B O1B C20B -87.8(9) . . . . ?
C20A N1 N2 C23 94.6(6) . . . . ?
C20A N1 C19 C15 101.0(5) . . . . ?
C20A N1 C19 C18 -137.8(5) . . . . ?
C20A O1A C21A C22A 82.4(8) . . . . ?
C20B N1 N2 C23 59.7(6) . . . . ?
C20B N1 C19 C15 135.6(5) . . . . ?
C20B N1 C19 C18 -103.2(6) . . . . ?

_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 2.079
_oxdiff_exptl_absorpt_empirical_full_min 0.448
