# Supplementary Information (SI) for ChemComm.
# 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_1111_auto
_database_code_depnum_ccdc_archive 'CCDC 2407435'
loop_
_audit_author_name
_audit_author_address
'Yang Xie' 'Anhui university'
_audit_update_record             
;
2024-12-04 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;
_audit_creation_date             2024-08-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        1
_chemical_formula_moiety         'C22 H28 N2 O5 S'
_chemical_formula_sum            'C22 H28 N2 O5 S'
_chemical_formula_weight         432.52
_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      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                   10.0397(3)
_cell_length_b                   10.2947(2)
_cell_length_c                   11.3136(4)
_cell_angle_alpha                84.709(2)
_cell_angle_beta                 76.197(3)
_cell_angle_gamma                89.722(2)
_cell_volume                     1130.54(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.6630
_cell_measurement_theta_min      4.0190
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (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    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9666
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.899
_diffrn_reflns_theta_min         4.041
_diffrn_ambient_temperature      293
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     62.00 124.00   0.50    0.50    --   42.30  65.00-180.00  124
  2  ω    105.00 130.00   0.50    0.50    --   42.30  11.00  90.00   50
  3  ω    -43.00  10.00   0.50    0.50    --   42.30 -65.00 150.00  106
  4  ω     19.00  69.00   0.50    0.50    --   42.30 -82.00-150.00  100
  5  ω     25.00  65.00   0.50    0.50    --   42.30 -65.00 -30.00   80
  6  ω     37.00  69.00   0.50    0.50    --   42.30 -82.00 -60.00   64
  7  ω     25.00  63.00   0.50    0.50    --   42.30 -77.00 120.00   76
  8  ω     28.00  57.00   0.50    0.50    --   42.30 -65.00 150.00   58
  9  ω    -47.00 -21.00   0.50    0.50    --   42.30 -82.00 -60.00   52
 10  ω     50.00  79.00   0.50    0.50    --   42.30  11.00  90.00   58
 11  ω     18.00  57.00   0.50    0.50    --   42.30  65.00-180.00   78
 12  ω    -39.00  -4.00   0.50    0.50    --   42.30  11.00  90.00   70
 13  ω    -47.00  18.00   0.50    0.50    --   42.30 -65.00 -30.00  130
 14  ω     13.00  68.00   0.50    0.50    --   42.30 -82.00  54.56  110
 15  ω    -40.00 -15.00   0.50    0.50    --   42.30 -82.00  54.56   50
 16  ω    -44.00  12.00   0.50    0.50    --   42.30 -82.00 -90.00  112
 17  ω     23.00  61.00   0.50    0.50    --   42.30 -82.00 -90.00   76
 18  ω    -38.00  15.00   0.50    0.50    --   42.30 -77.00 120.00  106
 19  ω      7.00 121.00   0.50    0.59    --   93.40 -59.00 150.00  228
 20  ω     49.00 109.00   0.50    0.59    --   93.40 -82.00-150.00  120
 21  ω      5.00  62.00   0.50    0.59    --   93.40 -82.00 -30.00  114
 22  ω      5.00  83.00   0.50    0.59    --   93.40 -77.00 -90.00  156
 23  ω     51.00 104.00   0.50    0.59    --   93.40 -82.00 -60.00  106
 24  ω      4.00 183.00   0.50    0.59    --   93.40   0.00 -30.00  358
 25  ω     14.00 102.00   0.50    0.59    --   93.40 -82.00 150.00  176
 26  ω     57.00 105.00   0.50    0.59    --   93.40 -82.00  30.00   96
 27  ω     10.00 113.00   0.50    0.59    --   93.40 -33.00 -30.00  206
 28  ω      9.00  57.00   0.50    0.59    --   93.40 -82.00  90.00   96
 29  ω     75.00 102.00   0.50    0.59    --   93.40 -82.00  90.00   54
 30  ω     59.00  87.00   0.50    0.59    --   93.40  33.00-180.00   56
 31  ω     65.00  90.00   0.50    0.59    --   93.40 -82.00-120.00   50
 32  ω    106.00 132.00   0.50    0.59    --   93.40  68.00-150.00   52
 33  ω    103.00 128.00   0.50    0.59    --   93.40 -33.00 150.00   50
 34  ω      9.00  40.00   0.50    0.59    --   93.40 -68.00 -60.00   62
 35  ω     18.00  88.00   0.50    0.59    --   93.40 -33.00 150.00  140
 36  ω    157.00 182.00   0.50    0.59    --   93.40  33.00-180.00   50
 37  ω    113.00 139.00   0.50    0.59    --   93.40  33.00-180.00   52
 38  ω     10.00  83.00   0.50    0.59    --   93.40 -82.00 120.00  146
 39  ω      8.00 115.00   0.50    0.59    --   93.40 -59.00 -30.00  214
 40  ω     83.00 109.00   0.50    0.59    --   93.40 -82.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1507167000
_diffrn_orient_matrix_UB_12      -0.0413859000
_diffrn_orient_matrix_UB_13      -0.0380943000
_diffrn_orient_matrix_UB_21      0.0063373000
_diffrn_orient_matrix_UB_22      0.0538005000
_diffrn_orient_matrix_UB_23      -0.1329209000
_diffrn_orient_matrix_UB_31      0.0471080000
_diffrn_orient_matrix_UB_32      0.1341121000
_diffrn_orient_matrix_UB_33      0.0267661000
_diffrn_oxdiff_digest_frames     
;
01df1b47bbf854fbd631b02ee49b20709700029fac3
;
_diffrn_oxdiff_digest_hkl        
;
0170ee0f39e74ebf203498574d4da882d64fa3
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed 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                3476
_reflns_number_total             3941
_reflns_odcompleteness_completeness 97.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0499
_refine_ls_restrained_S_all      1.085
_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)+(0.0859P)²+0.1925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1459
_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: C1(0.75) H1A(0.75) H1B(0.75) H1C(0.75) C2(0.75) H2A(0.75)
 H2B(0.75) H2C(0.75) C3(0.75) H3A(0.75) H3B(0.75) H3C(0.75) C2A(0.25)
 H2AA(0.25) H2AB(0.25) H2AC(0.25) C1A(0.25) H1AA(0.25) H1AB(0.25) H1AC(0.25)
 C3A(0.25) H3AA(0.25) H3AB(0.25) H3AC(0.25)
3.a Ternary CH refined with riding coordinates:
 C8(H8), C9(H9)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C11(H11), C12(H12), C13(H13), C14(H14), C17(H17), C18(H18), C20(H20),
 C21(H21)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C22(H22A,H22B,H22C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C),
 C3(H3A,H3B,H3C), C2A(H2AA,H2AB,H2AC), C1A(H1AA,H1AB,H1AC), C3A(H3AA,H3AB,H3AC)
;
_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 0.29151(5) 0.33931(5) 0.20348(4) 0.05073(19) Uani 1 1 d . . . . .
O1 O 0.43746(18) 0.19585(14) 0.67635(14) 0.0673(4) Uani 1 1 d . . . . .
O2 O 0.46621(17) 0.39087(16) 0.74570(15) 0.0675(4) Uani 1 1 d . . . . .
O3 O 0.16384(16) 0.22665(13) 0.61934(12) 0.0592(4) Uani 1 1 d . . . . .
O4 O 0.19477(18) 0.23445(15) 0.24753(14) 0.0679(4) Uani 1 1 d . . . . .
O5 O 0.41905(18) 0.31883(16) 0.11894(14) 0.0706(5) Uani 1 1 d . . . . .
N1 N 0.34452(17) 0.36985(15) 0.60285(14) 0.0488(4) Uani 1 1 d . . . . .
N2 N 0.33055(16) 0.39013(16) 0.32209(13) 0.0488(4) Uani 1 1 d . . . . .
H2 H 0.411342 0.422021 0.315207 0.059 Uiso 1 1 calc R . . . .
C4 C 0.4842(2) 0.1112(2) 0.7704(2) 0.0622(6) Uani 1 1 d . . . . .
C5 C 0.4202(2) 0.3234(2) 0.68220(17) 0.0494(4) Uani 1 1 d . . . . .
C6 C 0.0111(3) 0.0487(3) 0.6919(3) 0.0846(8) Uani 1 1 d . . . . .
H6A H -0.022143 -0.030211 0.669056 0.127 Uiso 1 1 calc GR . . . .
H6B H -0.060647 0.111624 0.703161 0.127 Uiso 1 1 calc GR . . . .
H6C H 0.039579 0.030449 0.766890 0.127 Uiso 1 1 calc GR . . . .
C7 C 0.1308(3) 0.1024(2) 0.5930(2) 0.0721(6) Uani 1 1 d . . . . .
H7A H 0.208800 0.045565 0.589527 0.087 Uiso 1 1 calc R . . . .
H7B H 0.107345 0.107677 0.514395 0.087 Uiso 1 1 calc R . . . .
C8 C 0.2771(2) 0.28726(17) 0.53565(16) 0.0454(4) Uani 1 1 d . . . . .
H8 H 0.340179 0.222794 0.495695 0.054 Uiso 1 1 calc R . . . .
C9 C 0.23155(19) 0.38323(18) 0.44132(16) 0.0445(4) Uani 1 1 d . . . . .
H9 H 0.140308 0.358478 0.433059 0.053 Uiso 1 1 calc R . . . .
C10 C 0.22571(19) 0.51035(18) 0.49898(17) 0.0467(4) Uani 1 1 d . . . . .
C11 C 0.1624(2) 0.6250(2) 0.4720(2) 0.0606(5) Uani 1 1 d . . . . .
H11 H 0.114353 0.632042 0.411001 0.073 Uiso 1 1 calc R . . . .
C12 C 0.1729(3) 0.7294(2) 0.5389(2) 0.0721(7) Uani 1 1 d . . . . .
H12 H 0.131510 0.807782 0.522446 0.086 Uiso 1 1 calc R . . . .
C13 C 0.2433(3) 0.7180(2) 0.6286(2) 0.0701(6) Uani 1 1 d . . . . .
H13 H 0.248583 0.789435 0.672014 0.084 Uiso 1 1 calc R . . . .
C14 C 0.3078(2) 0.6032(2) 0.6576(2) 0.0585(5) Uani 1 1 d . . . . .
H14 H 0.356000 0.596650 0.718526 0.070 Uiso 1 1 calc R . . . .
C15 C 0.29608(19) 0.49938(17) 0.59079(17) 0.0458(4) Uani 1 1 d . . . . .
C16 C 0.2083(2) 0.4685(2) 0.13805(16) 0.0494(4) Uani 1 1 d . . . . .
C17 C 0.0698(2) 0.4870(2) 0.1794(2) 0.0647(6) Uani 1 1 d . . . . .
H17 H 0.017299 0.428488 0.240022 0.078 Uiso 1 1 calc R . . . .
C18 C 0.0088(3) 0.5930(3) 0.1305(2) 0.0740(7) Uani 1 1 d . . . . .
H18 H -0.084887 0.605078 0.158795 0.089 Uiso 1 1 calc R . . . .
C19 C 0.0847(3) 0.6814(2) 0.0401(2) 0.0662(6) Uani 1 1 d . . . . .
C20 C 0.2228(3) 0.6603(3) 0.0006(2) 0.0733(7) Uani 1 1 d . . . . .
H20 H 0.275472 0.718915 -0.059768 0.088 Uiso 1 1 calc R . . . .
C21 C 0.2859(2) 0.5553(2) 0.0473(2) 0.0665(6) Uani 1 1 d . . . . .
H21 H 0.379440 0.542914 0.018326 0.080 Uiso 1 1 calc R . . . .
C22 C 0.0174(4) 0.7954(3) -0.0140(3) 0.0960(9) Uani 1 1 d . . . . .
H22A H -0.002151 0.774145 -0.089081 0.144 Uiso 1 1 calc GR . . . .
H22B H 0.077907 0.870186 -0.029940 0.144 Uiso 1 1 calc GR . . . .
H22C H -0.066530 0.814464 0.042475 0.144 Uiso 1 1 calc GR . . . .
C1 C 0.3707(9) 0.1125(11) 0.8824(8) 0.122(4) Uani 0.75 1 d . . P A 2
H1A H 0.380335 0.040683 0.940032 0.183 Uiso 0.75 1 calc GR . P A 2
H1B H 0.284272 0.104592 0.861071 0.183 Uiso 0.75 1 calc GR . P A 2
H1C H 0.374284 0.192979 0.918204 0.183 Uiso 0.75 1 calc GR . P A 2
C2 C 0.6175(11) 0.1473(10) 0.7775(14) 0.142(5) Uani 0.75 1 d . . P A 2
H2A H 0.648304 0.085756 0.833820 0.213 Uiso 0.75 1 calc GR . P A 2
H2B H 0.615765 0.232788 0.805259 0.213 Uiso 0.75 1 calc GR . P A 2
H2C H 0.678962 0.147968 0.698102 0.213 Uiso 0.75 1 calc GR . P A 2
C3 C 0.4976(12) -0.0167(12) 0.7174(13) 0.148(5) Uani 0.75 1 d . . P A 2
H3A H 0.577458 -0.014538 0.650751 0.222 Uiso 0.75 1 calc GR . P A 2
H3B H 0.417571 -0.033474 0.688289 0.222 Uiso 0.75 1 calc GR . P A 2
H3C H 0.506218 -0.084606 0.779132 0.222 Uiso 0.75 1 calc GR . P A 2
C2A C 0.646(3) 0.154(4) 0.782(4) 0.135(11) Uani 0.25 1 d . . P A 1
H2AA H 0.697112 0.076814 0.793520 0.202 Uiso 0.25 1 calc GR . P A 1
H2AB H 0.638784 0.204473 0.850733 0.202 Uiso 0.25 1 calc GR . P A 1
H2AC H 0.692697 0.205286 0.708704 0.202 Uiso 0.25 1 calc GR . P A 1
C1A C 0.412(2) 0.132(2) 0.9022(17) 0.067(4) Uani 0.25 1 d . . P A 1
H1AA H 0.435436 0.063602 0.956619 0.100 Uiso 0.25 1 calc GR . P A 1
H1AB H 0.314567 0.131746 0.910838 0.100 Uiso 0.25 1 calc GR . P A 1
H1AC H 0.440800 0.214777 0.921829 0.100 Uiso 0.25 1 calc GR . P A 1
C3A C 0.440(3) -0.025(2) 0.749(3) 0.083(5) Uani 0.25 1 d . . P A 1
H3AA H 0.474675 -0.038859 0.664294 0.125 Uiso 0.25 1 calc GR . P A 1
H3AB H 0.341280 -0.030770 0.768679 0.125 Uiso 0.25 1 calc GR . P A 1
H3AC H 0.474911 -0.089220 0.799305 0.125 Uiso 0.25 1 calc GR . P A 1


_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 O4 1.4272(16) . ?
S1 O5 1.4315(16) . ?
S1 N2 1.6156(16) . ?
S1 C16 1.766(2) . ?
O1 C4 1.475(2) . ?
O1 C5 1.329(2) . ?
O2 C5 1.211(2) . ?
O3 C7 1.399(3) . ?
O3 C8 1.401(2) . ?
N1 C5 1.362(3) . ?
N1 C8 1.459(2) . ?
N1 C15 1.423(2) . ?
N2 C9 1.468(2) . ?
C4 C1 1.489(10) . ?
C4 C2 1.413(10) . ?
C4 C3 1.489(13) . ?
C4 C2A 1.73(3) . ?
C4 C1A 1.529(18) . ?
C4 C3A 1.53(3) . ?
C6 C7 1.501(4) . ?
C8 C9 1.536(2) . ?
C9 C10 1.510(3) . ?
C10 C11 1.381(3) . ?
C10 C15 1.385(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.365(4) . ?
C13 C14 1.394(3) . ?
C14 C15 1.385(3) . ?
C16 C17 1.376(3) . ?
C16 C21 1.384(3) . ?
C17 C18 1.384(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.374(4) . ?
C19 C22 1.505(4) . ?
C20 C21 1.377(3) . ?

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
O4 S1 O5 120.57(10) . . ?
O4 S1 N2 106.51(8) . . ?
O4 S1 C16 108.23(10) . . ?
O5 S1 N2 106.08(10) . . ?
O5 S1 C16 107.77(9) . . ?
N2 S1 C16 106.96(9) . . ?
C5 O1 C4 122.88(17) . . ?
C7 O3 C8 114.49(16) . . ?
C5 N1 C8 123.99(16) . . ?
C5 N1 C15 125.90(16) . . ?
C15 N1 C8 108.99(15) . . ?
C9 N2 S1 121.66(13) . . ?
O1 C4 C1 104.7(4) . . ?
O1 C4 C3 102.0(5) . . ?
O1 C4 C2A 112.5(11) . . ?
O1 C4 C1A 114.8(7) . . ?
O1 C4 C3A 102.4(13) . . ?
C2 C4 O1 111.5(3) . . ?
C2 C4 C1 118.2(8) . . ?
C2 C4 C3 106.2(8) . . ?
C3 C4 C1 113.2(6) . . ?
C1A C4 C2A 95.8(16) . . ?
C3A C4 C2A 125.4(18) . . ?
C3A C4 C1A 106.3(14) . . ?
O1 C5 N1 109.85(17) . . ?
O2 C5 O1 126.23(19) . . ?
O2 C5 N1 123.90(19) . . ?
O3 C7 C6 108.3(2) . . ?
O3 C8 N1 107.35(14) . . ?
O3 C8 C9 111.17(16) . . ?
N1 C8 C9 104.19(14) . . ?
N2 C9 C8 111.44(15) . . ?
N2 C9 C10 111.82(14) . . ?
C10 C9 C8 102.32(15) . . ?
C11 C10 C9 129.20(19) . . ?
C11 C10 C15 121.04(19) . . ?
C15 C10 C9 109.76(16) . . ?
C10 C11 C12 117.9(2) . . ?
C13 C12 C11 120.6(2) . . ?
C12 C13 C14 122.5(2) . . ?
C15 C14 C13 116.5(2) . . ?
C10 C15 N1 109.11(16) . . ?
C10 C15 C14 121.47(19) . . ?
C14 C15 N1 129.39(19) . . ?
C17 C16 S1 121.11(16) . . ?
C17 C16 C21 120.0(2) . . ?
C21 C16 S1 118.83(16) . . ?
C16 C17 C18 119.7(2) . . ?
C17 C18 C19 121.2(2) . . ?
C18 C19 C22 120.9(2) . . ?
C20 C19 C18 117.7(2) . . ?
C20 C19 C22 121.4(2) . . ?
C19 C20 C21 122.3(2) . . ?
C20 C21 C16 119.1(2) . . ?

_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 2.968
_oxdiff_exptl_absorpt_empirical_full_min 0.548
