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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2731_192-am-39-f10-20
_database_code_depnum_ccdc_archive 'CCDC 2506209'
loop_
_audit_author_name
_audit_author_address
'Julia Bruno-Colmenarez '
;University College Dublin
Ireland
;
_audit_update_record             
;
2025-11-27 deposited with the CCDC.	2026-02-25 downloaded from the CCDC.
;
_audit_creation_date             2025-05-22
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H22 N2 O5 S'
_chemical_formula_sum            'C24 H22 N2 O5 S'
_chemical_formula_weight         450.49
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
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                   7.63070(10)
_cell_length_b                   15.0624(2)
_cell_length_c                   18.5993(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2137.74(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8499
_cell_measurement_temperature    122(20)
_cell_measurement_theta_max      75.6260
_cell_measurement_theta_min      3.7480
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent light colourless'
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 4 -11 0.0251
0 -4 11 0.0162
-4 -4 -7 0.0680
4 6 1 0.0317
0 -6 -9 0.0358
0 5 10 0.0101
0 8 -6 0.0091

_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.2890 4.2694 -10.8270 0.1623 0.6818 -0.7133
0.1407 -3.6621 11.1790 -0.1800 -0.7541 0.6316
-3.5851 -3.6427 -7.0166 0.2114 0.8731 0.4393
3.7994 6.2537 0.5782 -0.1160 -0.4726 -0.8736
-0.2339 -6.1214 -9.4108 -0.4721 0.8715 0.1325
-0.1813 5.2141 10.2146 0.4766 -0.8791 0.0090
0.1606 8.2488 -6.4562 0.4954 0.2659 -0.8270

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31365
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.738
_diffrn_reflns_theta_min         3.776
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122(20)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3218
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  29.10   0.70   14.76    --  -42.23  61.00  48.00  143
  2  ω    101.00 178.00   0.70   12.50    --  112.00  73.00 -89.00  110
  3  ω     28.00 105.00   0.70   12.50    --  112.00 -89.00  38.00  110
  4  ω     83.00 177.50   0.70   12.50    --  112.00  61.00  48.00  135
  5  ω    101.00 178.00   0.70   12.50    --  112.00  73.00 -89.00  110
  6  ω    -74.00  31.00   0.70   14.76    --  -42.23  73.00 -89.00  150
  7  ω     27.00  95.60   0.70   14.76    --   42.23-125.00-180.00   98
  8  ω     83.00 177.50   0.70   12.50    --  112.00  61.00-150.00  135
  9  ω    104.00 177.50   0.70   12.50    --  112.00 111.00   0.00  105
 10  ω    104.00 177.50   0.70   12.50    --  112.00 111.00 -90.00  105
 11  ω     84.00 176.40   0.70   12.50    --  112.00  30.00   0.00  132
 12  ω     29.00 106.00   0.70   12.50    --  112.00 -94.00   0.00  110
 13  ω     29.00 106.00   0.70   12.50    --  112.00 -94.00   0.00  110
 14  ω    104.00 177.50   0.70   12.50    --  112.00 111.00-120.00  105
 15  ω     86.00 177.00   0.70   12.50    --  112.00  45.00 -30.00  130
 16  ω     36.00 138.90   0.70   12.50    --  112.00 -30.00 120.00  147
 17  ω     36.00 138.90   0.70   12.50    --  112.00 -30.00 120.00  147
 18  ω     83.00 177.50   0.70   12.50    --  112.00  61.00  48.00  135
 19  ω   -114.00 -14.60   0.70   14.76    --  -42.23 -57.00 -30.00  142
 20  ω   -114.00 -14.60   0.70   14.76    --  -42.23 -57.00  30.00  142
 21  ω   -114.00 -14.60   0.70   14.76    --  -42.23 -57.00 150.00  142
 22  ω   -115.00 -13.50   0.70   14.76    --  -42.23 -61.00 -89.00  145
 23  ω     39.00 109.00   0.70   12.50    --  112.00-111.00 -30.00  100
 24  ω     83.00 177.50   0.70   12.50    --  112.00  61.00  90.00  135
 25  ω     84.00 176.40   0.70   12.50    --  112.00  30.00 150.00  132
 26  ω     86.00 177.00   0.70   12.50    --  112.00  45.00 -90.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1463699000
_diffrn_orient_matrix_UB_12      0.0695855000
_diffrn_orient_matrix_UB_13      0.0085383000
_diffrn_orient_matrix_UB_21      -0.0721779000
_diffrn_orient_matrix_UB_22      -0.0248087000
_diffrn_orient_matrix_UB_23      -0.0746793000
_diffrn_orient_matrix_UB_31      -0.1189217000
_diffrn_orient_matrix_UB_32      -0.0706693000
_diffrn_orient_matrix_UB_33      0.0348422000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.741
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                4084
_reflns_number_total             4478
_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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 1638 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0352
_refine_ls_restrained_S_all      1.047
_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)+(0.0470P)²+0.4114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0910
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C4(H4A,H4B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C8(H8), C26(H26), C16(H16), C20(H20), C9(H9), C25(H25), C10(H10),
 C24(H24), C12(H12), C17(H17), C11(H11), C18(H18), C19(H19)
;
_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 0.80959(9) 0.20983(4) 0.63178(3) 0.02392(15) Uani 1 1 d . . . . .
O31 O 0.8296(3) 0.16916(13) 0.56285(10) 0.0299(4) Uani 1 1 d . . . . .
O32 O 0.9089(3) 0.28869(13) 0.64649(10) 0.0283(4) Uani 1 1 d . . . . .
O29 O 1.0368(3) 0.24412(16) 0.84045(13) 0.0435(6) Uani 1 1 d . . . . .
O30 O 0.7851(3) 0.27062(14) 0.79132(11) 0.0360(5) Uani 1 1 d . . . . .
N28 N 0.9134(3) 0.22391(16) 0.80142(13) 0.0300(5) Uani 1 1 d . . . . .
N2 N 0.6029(3) 0.23092(15) 0.64500(13) 0.0261(5) Uani 1 1 d . . . . .
O21 O 0.5434(5) 0.49554(17) 0.69698(14) 0.0692(10) Uani 1 1 d . . . . .
C22 C 0.8719(4) 0.12447(19) 0.69437(16) 0.0259(5) Uani 1 1 d . . . . .
C23 C 0.8868(4) 0.03943(19) 0.66647(17) 0.0312(6) Uani 1 1 d . . . . .
H23 H 0.858016 0.029314 0.617451 0.037 Uiso 1 1 calc R U . . .
C27 C 0.9193(4) 0.13648(18) 0.76639(16) 0.0271(6) Uani 1 1 d . . . . .
C15 C 0.4164(4) 0.54614(18) 0.59019(15) 0.0276(6) Uani 1 1 d . . . . .
C7 C 0.4324(4) 0.09325(19) 0.60788(16) 0.0288(6) Uani 1 1 d . . . . .
C3 C 0.5464(4) 0.31820(18) 0.67488(15) 0.0279(6) Uani 1 1 d . . . . .
H3 H 0.646371 0.347199 0.700496 0.034 Uiso 1 1 calc R U . . .
C6 C 0.4833(4) 0.15751(18) 0.66701(16) 0.0270(6) Uani 1 1 d . . . . .
H6 H 0.538624 0.123616 0.707283 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4819(4) 0.47546(19) 0.63891(17) 0.0348(7) Uani 1 1 d . . . . .
C8 C 0.3704(4) 0.00999(19) 0.62894(17) 0.0317(6) Uani 1 1 d . . . . .
H8 H 0.372577 -0.006233 0.678288 0.038 Uiso 1 1 calc R U . . .
C26 C 0.9770(4) 0.0672(2) 0.80891(17) 0.0343(7) Uani 1 1 d . . . . .
H26 H 1.009709 0.077366 0.857495 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4780(4) 0.37933(18) 0.61530(15) 0.0300(6) Uani 1 1 d . . . . .
H13A H 0.551196 0.372019 0.571754 0.036 Uiso 1 1 calc R U . . .
H13B H 0.356361 0.362366 0.602899 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3158(4) 0.5288(2) 0.52985(15) 0.0323(6) Uani 1 1 d . . . . .
H16 H 0.284701 0.469432 0.518278 0.039 Uiso 1 1 calc R U . . .
C20 C 0.4614(4) 0.6342(2) 0.60634(18) 0.0363(7) Uani 1 1 d . . . . .
H20 H 0.529307 0.646720 0.647947 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3057(5) -0.0493(2) 0.57830(17) 0.0376(7) Uani 1 1 d . . . . .
H9 H 0.259672 -0.104891 0.593238 0.045 Uiso 1 1 calc R U . . .
C25 C 0.9864(4) -0.0174(2) 0.77961(19) 0.0380(7) Uani 1 1 d . . . . .
H25 H 1.023109 -0.065899 0.808570 0.046 Uiso 1 1 calc R U . . .
C10 C 0.3081(5) -0.0272(2) 0.50583(17) 0.0390(7) Uani 1 1 d . . . . .
H10 H 0.267631 -0.068249 0.470796 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4041(4) 0.2927(2) 0.72852(16) 0.0335(6) Uani 1 1 d . . . . .
H4A H 0.454554 0.280702 0.776585 0.040 Uiso 1 1 calc R U . . .
H4B H 0.314982 0.340187 0.732804 0.040 Uiso 1 1 calc R U . . .
C24 C 0.9425(4) -0.0312(2) 0.70846(18) 0.0364(7) Uani 1 1 d . . . . .
H24 H 0.950571 -0.089000 0.688304 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4308(4) 0.1157(2) 0.53545(17) 0.0318(6) Uani 1 1 d . . . . .
H12 H 0.471177 0.172418 0.520442 0.038 Uiso 1 1 calc R U . . .
C5 C 0.3253(4) 0.2089(2) 0.69612(17) 0.0350(6) Uani 1 1 d . . . . .
H5A H 0.242527 0.223766 0.656954 0.042 Uiso 1 1 calc R U . . .
H5B H 0.262768 0.173943 0.733152 0.042 Uiso 1 1 calc R U . . .
C17 C 0.2603(5) 0.5983(2) 0.48617(19) 0.0427(8) Uani 1 1 d . . . . .
H17 H 0.189705 0.586474 0.445204 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3702(4) 0.0553(2) 0.48519(18) 0.0377(7) Uani 1 1 d . . . . .
H11 H 0.371313 0.070752 0.435664 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3080(6) 0.6847(2) 0.50240(18) 0.0472(8) Uani 1 1 d . . . . .
H18 H 0.271637 0.732020 0.472079 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4084(5) 0.7024(2) 0.56262(19) 0.0441(8) Uani 1 1 d . . . . .
H19 H 0.440612 0.761729 0.573695 0.053 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 O31 1.429(2) . ?
S1 O32 1.435(2) . ?
S1 N2 1.627(2) . ?
S1 C22 1.798(3) . ?
O29 N28 1.227(3) . ?
O30 N28 1.220(3) . ?
N28 C27 1.470(4) . ?
N2 C3 1.491(3) . ?
N2 C6 1.491(3) . ?
O21 C14 1.216(4) . ?
C22 C23 1.387(4) . ?
C22 C27 1.399(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(4) . ?
C27 C26 1.381(4) . ?
C15 C14 1.484(4) . ?
C15 C16 1.385(4) . ?
C15 C20 1.403(4) . ?
C7 C6 1.516(4) . ?
C7 C8 1.396(4) . ?
C7 C12 1.389(4) . ?
C3 H3 1.0000 . ?
C3 C13 1.532(4) . ?
C3 C4 1.524(4) . ?
C6 H6 1.0000 . ?
C6 C5 1.532(4) . ?
C14 C13 1.513(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.388(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.391(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.371(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.381(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.522(4) . ?
C24 H24 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.384(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.385(5) . ?
C11 H11 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.383(5) . ?
C19 H19 0.9500 . ?

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
O31 S1 O32 117.99(12) . . ?
O31 S1 N2 108.83(13) . . ?
O31 S1 C22 104.25(13) . . ?
O32 S1 N2 108.73(12) . . ?
O32 S1 C22 109.19(12) . . ?
N2 S1 C22 107.35(12) . . ?
O29 N28 C27 117.5(2) . . ?
O30 N28 O29 124.3(3) . . ?
O30 N28 C27 118.2(2) . . ?
C3 N2 S1 120.60(19) . . ?
C3 N2 C6 112.0(2) . . ?
C6 N2 S1 119.34(18) . . ?
C23 C22 S1 116.1(2) . . ?
C23 C22 C27 117.2(3) . . ?
C27 C22 S1 126.6(2) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.5(3) . . ?
C24 C23 H23 119.2 . . ?
C22 C27 N28 122.2(2) . . ?
C26 C27 N28 115.6(3) . . ?
C26 C27 C22 122.2(3) . . ?
C16 C15 C14 123.1(3) . . ?
C16 C15 C20 119.2(3) . . ?
C20 C15 C14 117.7(3) . . ?
C8 C7 C6 117.2(3) . . ?
C12 C7 C6 123.4(3) . . ?
C12 C7 C8 119.2(3) . . ?
N2 C3 H3 110.0 . . ?
N2 C3 C13 111.0(2) . . ?
N2 C3 C4 103.2(2) . . ?
C13 C3 H3 110.0 . . ?
C4 C3 H3 110.0 . . ?
C4 C3 C13 112.5(2) . . ?
N2 C6 C7 115.5(2) . . ?
N2 C6 H6 109.0 . . ?
N2 C6 C5 101.8(2) . . ?
C7 C6 H6 109.0 . . ?
C7 C6 C5 112.2(2) . . ?
C5 C6 H6 109.0 . . ?
O21 C14 C15 119.6(3) . . ?
O21 C14 C13 120.2(3) . . ?
C15 C14 C13 120.2(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C27 C26 H26 120.5 . . ?
C27 C26 C25 119.0(3) . . ?
C25 C26 H26 120.5 . . ?
C3 C13 H13A 109.4 . . ?
C3 C13 H13B 109.4 . . ?
C14 C13 C3 111.0(2) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.4 . . ?
C3 C4 H4A 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C5 C4 C3 103.4(2) . . ?
C5 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 H12 120.1 . . ?
C6 C5 H5A 110.9 . . ?
C6 C5 H5B 110.9 . . ?
C4 C5 C6 104.4(2) . . ?
C4 C5 H5A 110.9 . . ?
C4 C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.1(3) . . ?
C12 C11 H11 119.4 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(3) . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?

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 C3 C13 101.1(3) . . . . ?
S1 N2 C3 C4 -138.1(2) . . . . ?
S1 N2 C6 C7 -75.5(3) . . . . ?
S1 N2 C6 C5 162.71(19) . . . . ?
S1 C22 C23 C24 176.7(2) . . . . ?
S1 C22 C27 N28 3.6(4) . . . . ?
S1 C22 C27 C26 -175.4(2) . . . . ?
O31 S1 N2 C3 -135.3(2) . . . . ?
O31 S1 N2 C6 78.5(2) . . . . ?
O31 S1 C22 C23 -12.9(3) . . . . ?
O31 S1 C22 C27 161.9(2) . . . . ?
O32 S1 N2 C3 -5.5(2) . . . . ?
O32 S1 N2 C6 -151.8(2) . . . . ?
O32 S1 C22 C23 -139.9(2) . . . . ?
O32 S1 C22 C27 35.0(3) . . . . ?
O29 N28 C27 C22 -137.2(3) . . . . ?
O29 N28 C27 C26 41.9(4) . . . . ?
O30 N28 C27 C22 44.6(4) . . . . ?
O30 N28 C27 C26 -136.4(3) . . . . ?
N28 C27 C26 C25 -179.9(3) . . . . ?
N2 S1 C22 C23 102.4(2) . . . . ?
N2 S1 C22 C27 -82.7(3) . . . . ?
N2 C3 C13 C14 -159.7(3) . . . . ?
N2 C3 C4 C5 -30.4(3) . . . . ?
N2 C6 C5 C4 -32.6(3) . . . . ?
O21 C14 C13 C3 4.0(5) . . . . ?
C22 S1 N2 C3 112.5(2) . . . . ?
C22 S1 N2 C6 -33.8(2) . . . . ?
C22 C23 C24 C25 -0.6(5) . . . . ?
C22 C27 C26 C25 -0.8(5) . . . . ?
C23 C22 C27 N28 178.4(3) . . . . ?
C23 C22 C27 C26 -0.6(4) . . . . ?
C27 C22 C23 C24 1.3(4) . . . . ?
C27 C26 C25 C24 1.5(5) . . . . ?
C15 C14 C13 C3 -178.3(3) . . . . ?
C15 C16 C17 C18 1.0(5) . . . . ?
C15 C20 C19 C18 0.7(5) . . . . ?
C7 C6 C5 C4 -156.8(2) . . . . ?
C7 C8 C9 C10 2.4(5) . . . . ?
C7 C12 C11 C10 1.0(5) . . . . ?
C3 N2 C6 C7 135.6(2) . . . . ?
C3 N2 C6 C5 13.8(3) . . . . ?
C3 C4 C5 C6 40.0(3) . . . . ?
C6 N2 C3 C13 -110.4(3) . . . . ?
C6 N2 C3 C4 10.3(3) . . . . ?
C6 C7 C8 C9 173.8(3) . . . . ?
C6 C7 C12 C11 -175.2(3) . . . . ?
C14 C15 C16 C17 -179.4(3) . . . . ?
C14 C15 C20 C19 178.6(3) . . . . ?
C8 C7 C6 N2 159.8(2) . . . . ?
C8 C7 C6 C5 -84.1(3) . . . . ?
C8 C7 C12 C11 -0.8(5) . . . . ?
C8 C9 C10 C11 -2.1(5) . . . . ?
C26 C25 C24 C23 -0.8(5) . . . . ?
C13 C3 C4 C5 89.3(3) . . . . ?
C16 C15 C14 O21 -167.5(4) . . . . ?
C16 C15 C14 C13 14.6(5) . . . . ?
C16 C15 C20 C19 -0.7(5) . . . . ?
C16 C17 C18 C19 -1.0(6) . . . . ?
C20 C15 C14 O21 13.2(5) . . . . ?
C20 C15 C14 C13 -164.6(3) . . . . ?
C20 C15 C16 C17 -0.1(5) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C4 C3 C13 C14 85.2(3) . . . . ?
C12 C7 C6 N2 -25.7(4) . . . . ?
C12 C7 C6 C5 90.3(3) . . . . ?
C12 C7 C8 C9 -0.9(5) . . . . ?
C17 C18 C19 C20 0.2(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 1.652
_oxdiff_exptl_absorpt_empirical_full_min 0.813
