# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_compound_3a
_database_code_depnum_ccdc_archive 'CCDC 2447031'
loop_
_audit_author_name
_audit_author_address
'Amit Kumar Sharma'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2025-04-27 deposited with the CCDC.	2026-01-06 downloaded from the CCDC.
;
_audit_creation_date             2025-04-27
_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        ?
_chemical_formula_moiety         'C24 H21 N O3 S'
_chemical_formula_sum            'C24 H21 N O3 S'
_chemical_formula_weight         403.48
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   40.9515(11)
_cell_length_b                   5.8174(2)
_cell_length_c                   19.1046(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.7480(10)
_cell_angle_gamma                90
_cell_volume                     4099.4(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35300
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         1.938
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.823
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                9536
_reflns_number_total             10214
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         1.316
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 3944 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         10214
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      1.041
_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)+(0.0682P)²+2.9943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1211
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00E(H00E), C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00G(H00G), C1(H1), C00O(H00O), C00P(H00P), C17(H17), C00S(H00S),
 C00T(H00T), C00V(H00V), C00W(H00W), C10(H10), C6(H6), C00Z(H00Z), C19(H19),
 C011(H011), C012(H012), C013(H013), C014(H014), C15(H15), C016(H016), C16(H16),
  C13(H13), C01A(H01A), C7(H7), C9(H9), C14(H14), C20(H20), C8(H8), C23(H23),
 C22(H22)
2.d Idealised Me refined as rotating group:
 C01C(H01B,H01C,H01D), C24(H24A,H24B,H24C)
;
_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
S2 S 0.75040(2) 1.02758(12) 0.63599(4) 0.02333(15) Uani 1 1 d . . . . .
S02 S 0.45696(2) 0.55378(17) 0.18931(4) 0.0349(2) Uani 1 1 d . . . . .
O003 O 0.74966(6) 1.1526(4) 0.69982(13) 0.0303(5) Uani 1 1 d . . . . .
O004 O 0.65052(5) 0.2546(3) 0.62866(12) 0.0263(4) Uani 1 1 d . . . . .
O005 O 0.75219(6) 1.1437(4) 0.57169(13) 0.0322(5) Uani 1 1 d . . . . .
O1 O 0.36131(6) -0.1529(4) -0.03221(15) 0.0379(5) Uani 1 1 d . . . . .
N0AA N 0.71212(6) 0.8772(4) 0.59899(12) 0.0195(4) Uani 1 1 d . . . . .
O3 O 0.43208(7) 0.7377(5) 0.17822(14) 0.0420(6) Uani 1 1 d . . . . .
O2 O 0.49404(6) 0.5971(6) 0.20592(13) 0.0506(8) Uani 1 1 d . . . . .
N1 N 0.44024(6) 0.4078(5) 0.10677(13) 0.0271(5) Uani 1 1 d . . . . .
C00B C 0.67823(6) 0.5952(4) 0.61673(14) 0.0180(5) Uani 1 1 d . . . . .
C00C C 0.66262(7) 0.4450(5) 0.65490(15) 0.0189(5) Uani 1 1 d . . . . .
C00D C 0.69909(7) 0.7806(5) 0.64867(15) 0.0184(5) Uani 1 1 d . . . . .
H00D H 0.704180 0.837254 0.697853 0.022 Uiso 1 1 calc R . . . .
C00E C 0.67434(6) 0.5590(5) 0.53491(13) 0.0191(5) Uani 1 1 d . . . . .
H00E H 0.678734 0.397340 0.527315 0.023 Uiso 1 1 calc R . . . .
C11 C 0.36179(7) 0.0512(5) -0.01505(16) 0.0246(5) Uani 1 1 d . . . . .
C00G C 0.62227(7) 0.8439(5) 0.47954(16) 0.0252(6) Uani 1 1 d . . . . .
H00G H 0.635326 0.943292 0.520283 0.030 Uiso 1 1 calc R . . . .
C00H C 0.70553(7) 0.7108(5) 0.53498(15) 0.0210(5) Uani 1 1 d . . . . .
H00A H 0.726998 0.619673 0.545473 0.025 Uiso 1 1 calc R . . . .
H00B H 0.698234 0.789293 0.485666 0.025 Uiso 1 1 calc R . . . .
C2 C 0.39670(7) 0.1666(5) 0.02615(16) 0.0247(5) Uani 1 1 d . . . . .
C00J C 0.83476(7) 0.4595(6) 0.72434(17) 0.0289(6) Uani 1 1 d . . . . .
C00K C 0.66294(7) 0.5223(5) 0.73030(14) 0.0191(5) Uani 1 1 d . . . . .
C00L C 0.63702(7) 0.6313(5) 0.47458(14) 0.0190(5) Uani 1 1 d . . . . .
C00M C 0.78441(7) 0.8170(5) 0.67098(15) 0.0234(5) Uani 1 1 d . . . . .
C1 C 0.40317(7) 0.3594(5) 0.06816(15) 0.0244(5) Uani 1 1 d . . . . .
H1 H 0.385179 0.450397 0.071311 0.029 Uiso 1 1 calc R . . . .
C00O C 0.79077(8) 0.7040(6) 0.74046(16) 0.0273(6) Uani 1 1 d . . . . .
H00O H 0.778252 0.747531 0.768934 0.033 Uiso 1 1 calc R . . . .
C00P C 0.65030(8) 0.7394(5) 0.73818(17) 0.0243(5) Uani 1 1 d . . . . .
H00P H 0.643168 0.844790 0.697631 0.029 Uiso 1 1 calc R . . . .
C12 C 0.32677(7) 0.1763(5) -0.03970(15) 0.0235(5) Uani 1 1 d . . . . .
C17 C 0.32168(8) 0.3956(5) -0.07140(17) 0.0283(6) Uani 1 1 d . . . . .
H17 H 0.340993 0.473889 -0.073665 0.034 Uiso 1 1 calc R . . . .
C00S C 0.67440(7) 0.3673(5) 0.79181(16) 0.0265(6) Uani 1 1 d . . . . .
H00S H 0.682782 0.222634 0.786661 0.032 Uiso 1 1 calc R . . . .
C00T C 0.80299(8) 0.7507(6) 0.62827(18) 0.0301(6) Uani 1 1 d . . . . .
H00T H 0.798580 0.823570 0.581683 0.036 Uiso 1 1 calc R . . . .
C5 C 0.43539(7) 0.0709(5) -0.04311(17) 0.0270(6) Uani 1 1 d . . . . .
C00V C 0.56810(8) 0.7599(6) 0.36266(18) 0.0329(7) Uani 1 1 d . . . . .
H00V H 0.545214 0.802623 0.325623 0.039 Uiso 1 1 calc R . . . .
C00W C 0.67327(8) 0.4294(6) 0.86106(17) 0.0334(7) Uani 1 1 d . . . . .
H00W H 0.681324 0.326856 0.902506 0.040 Uiso 1 1 calc R . . . .
C10 C 0.45236(8) -0.1102(6) -0.0629(2) 0.0330(7) Uani 1 1 d . . . . .
H10 H 0.460674 -0.237476 -0.030490 0.040 Uiso 1 1 calc R . . . .
C6 C 0.42310(9) 0.2584(6) -0.0926(2) 0.0335(7) Uani 1 1 d . . . . .
H6 H 0.411716 0.379409 -0.080219 0.040 Uiso 1 1 calc R . . . .
C00Z C 0.81576(8) 0.5276(6) 0.76634(16) 0.0313(6) Uani 1 1 d . . . . .
H00Z H 0.820003 0.452801 0.812534 0.038 Uiso 1 1 calc R . . . .
C19 C 0.42472(8) 0.3525(6) 0.27159(18) 0.0335(7) Uani 1 1 d . . . . .
H19 H 0.405464 0.451859 0.245189 0.040 Uiso 1 1 calc R . . . .
C011 C 0.58808(8) 0.9071(6) 0.42364(18) 0.0306(6) Uani 1 1 d . . . . .
H011 H 0.578499 1.049260 0.427133 0.037 Uiso 1 1 calc R . . . .
C012 C 0.64847(9) 0.7969(6) 0.80720(19) 0.0332(7) Uani 1 1 d . . . . .
H012 H 0.639307 0.939172 0.812049 0.040 Uiso 1 1 calc R . . . .
C013 C 0.82819(8) 0.5744(6) 0.65609(18) 0.0318(7) Uani 1 1 d . . . . .
H013 H 0.841013 0.532337 0.628132 0.038 Uiso 1 1 calc R . . . .
C014 C 0.61682(7) 0.4850(6) 0.41318(16) 0.0280(6) Uani 1 1 d . . . . .
H014 H 0.626372 0.343018 0.409429 0.034 Uiso 1 1 calc R . . . .
C15 C 0.25906(8) 0.3846(7) -0.09438(18) 0.0366(7) Uani 1 1 d . . . . .
H15 H 0.236449 0.454829 -0.112862 0.044 Uiso 1 1 calc R . . . .
C016 C 0.66025(9) 0.6429(6) 0.86863(18) 0.0356(8) Uani 1 1 d . . . . .
H016 H 0.659396 0.683023 0.914928 0.043 Uiso 1 1 calc R . . . .
C3 C 0.43172(7) 0.0617(5) 0.03251(17) 0.0276(6) Uani 1 1 d . . . . .
H3 H 0.433296 -0.098361 0.049645 0.033 Uiso 1 1 calc R . . . .
C16 C 0.28770(9) 0.4978(6) -0.09972(17) 0.0340(7) Uani 1 1 d . . . . .
H16 H 0.284131 0.642728 -0.122379 0.041 Uiso 1 1 calc R . . . .
C13 C 0.29774(7) 0.0633(6) -0.03529(16) 0.0279(6) Uani 1 1 d . . . . .
H13 H 0.300992 -0.084062 -0.014434 0.034 Uiso 1 1 calc R . . . .
C01A C 0.58269(8) 0.5477(7) 0.35754(16) 0.0327(6) Uani 1 1 d . . . . .
H01A H 0.569561 0.448227 0.316868 0.039 Uiso 1 1 calc R . . . .
C7 C 0.42766(10) 0.2674(7) -0.1613(2) 0.0390(7) Uani 1 1 d . . . . .
H7 H 0.419420 0.393813 -0.194119 0.047 Uiso 1 1 calc R . . . .
C01C C 0.86122(8) 0.2618(6) 0.7539(2) 0.0382(7) Uani 1 1 d . . . . .
H01B H 0.876014 0.280020 0.808630 0.057 Uiso 1 1 calc GR . . . .
H01C H 0.876371 0.260056 0.727133 0.057 Uiso 1 1 calc GR . . . .
H01D H 0.848092 0.119622 0.744660 0.057 Uiso 1 1 calc GR . . . .
C9 C 0.45676(8) -0.0995(7) -0.1308(2) 0.0387(8) Uani 1 1 d . . . . .
H9 H 0.468126 -0.219994 -0.143529 0.046 Uiso 1 1 calc R . . . .
C4 C 0.46087(8) 0.2067(6) 0.09790(19) 0.0338(7) Uani 1 1 d . . . . .
H4A H 0.471959 0.119616 0.145852 0.041 Uiso 1 1 calc R . . . .
H4B H 0.479622 0.256401 0.083146 0.041 Uiso 1 1 calc R . . . .
C14 C 0.26401(8) 0.1678(7) -0.06165(19) 0.0354(7) Uani 1 1 d . . . . .
H14 H 0.244913 0.092699 -0.057341 0.043 Uiso 1 1 calc R . . . .
C18 C 0.45591(8) 0.3609(7) 0.25949(17) 0.0357(7) Uani 1 1 d . . . . .
C20 C 0.42301(8) 0.1921(7) 0.32408(19) 0.0378(8) Uani 1 1 d . . . . .
H20 H 0.402454 0.187666 0.333084 0.045 Uiso 1 1 calc R . . . .
C8 C 0.44450(9) 0.0870(7) -0.1796(2) 0.0378(8) Uani 1 1 d . . . . .
H8 H 0.447550 0.091804 -0.225102 0.045 Uiso 1 1 calc R . . . .
C21 C 0.45128(9) 0.0375(9) 0.36369(18) 0.0437(8) Uani 1 1 d . . . . .
C24 C 0.44871(10) -0.1463(11) 0.4181(2) 0.0622(14) Uani 1 1 d . . . . .
H24A H 0.464273 -0.105777 0.470923 0.093 Uiso 1 1 calc GR . . . .
H24B H 0.456107 -0.291876 0.406103 0.093 Uiso 1 1 calc GR . . . .
H24C H 0.424142 -0.156845 0.411463 0.093 Uiso 1 1 calc GR . . . .
C23 C 0.48503(9) 0.2105(10) 0.3002(2) 0.0540(12) Uani 1 1 d . . . . .
H23 H 0.506054 0.219227 0.293029 0.065 Uiso 1 1 calc R . . . .
C22 C 0.48232(9) 0.0497(11) 0.3509(2) 0.0572(12) Uani 1 1 d . . . . .
H22 H 0.501400 -0.051401 0.376665 0.069 Uiso 1 1 calc R . . . .


_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
S2 O003 1.432(2) . ?
S2 O005 1.431(2) . ?
S2 N0AA 1.661(2) . ?
S2 C00M 1.755(3) . ?
S02 O3 1.428(3) . ?
S02 O2 1.432(2) . ?
S02 N1 1.655(2) . ?
S02 C18 1.763(4) . ?
O004 C00C 1.228(3) . ?
O1 C11 1.230(4) . ?
N0AA C00D 1.393(3) . ?
N0AA C00H 1.490(3) . ?
N1 C1 1.398(3) . ?
N1 C4 1.495(4) . ?
C00B C00C 1.452(4) . ?
C00B C00D 1.346(4) . ?
C00B C00E 1.515(3) . ?
C00C C00K 1.504(3) . ?
C00E C00H 1.552(3) . ?
C00E C00L 1.520(3) . ?
C11 C2 1.461(4) . ?
C11 C12 1.491(4) . ?
C00G C00L 1.397(4) . ?
C00G C011 1.392(4) . ?
C2 C1 1.337(4) . ?
C2 C3 1.514(4) . ?
C00J C00Z 1.396(4) . ?
C00J C013 1.384(5) . ?
C00J C01C 1.511(5) . ?
C00K C00P 1.398(4) . ?
C00K C00S 1.391(4) . ?
C00L C014 1.393(4) . ?
C00M C00O 1.400(4) . ?
C00M C00T 1.390(4) . ?
C00O C00Z 1.381(5) . ?
C00P C012 1.394(4) . ?
C12 C17 1.388(4) . ?
C12 C13 1.393(4) . ?
C17 C16 1.389(4) . ?
C00S C00W 1.391(4) . ?
C00T C013 1.386(5) . ?
C5 C10 1.401(4) . ?
C5 C6 1.387(4) . ?
C5 C3 1.517(4) . ?
C00V C011 1.390(5) . ?
C00V C01A 1.393(5) . ?
C00W C016 1.384(5) . ?
C10 C9 1.387(5) . ?
C6 C7 1.403(5) . ?
C19 C18 1.394(4) . ?
C19 C20 1.393(5) . ?
C012 C016 1.386(5) . ?
C014 C01A 1.388(4) . ?
C15 C16 1.387(5) . ?
C15 C14 1.383(6) . ?
C3 C4 1.550(4) . ?
C13 C14 1.388(4) . ?
C7 C8 1.382(5) . ?
C9 C8 1.376(6) . ?
C18 C23 1.409(5) . ?
C20 C21 1.400(5) . ?
C21 C24 1.526(6) . ?
C21 C22 1.397(5) . ?
C23 C22 1.385(6) . ?

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
O003 S2 N0AA 105.36(12) . . ?
O003 S2 C00M 109.71(13) . . ?
O005 S2 O003 121.27(14) . . ?
O005 S2 N0AA 105.91(12) . . ?
O005 S2 C00M 109.17(13) . . ?
N0AA S2 C00M 103.93(13) . . ?
O3 S02 O2 121.37(18) . . ?
O3 S02 N1 105.65(14) . . ?
O3 S02 C18 109.76(16) . . ?
O2 S02 N1 105.15(14) . . ?
O2 S02 C18 108.49(16) . . ?
N1 S02 C18 105.15(15) . . ?
C00D N0AA S2 119.50(18) . . ?
C00D N0AA C00H 108.1(2) . . ?
C00H N0AA S2 119.50(16) . . ?
C1 N1 S02 120.7(2) . . ?
C1 N1 C4 108.7(2) . . ?
C4 N1 S02 119.29(19) . . ?
C00C C00B C00E 124.2(2) . . ?
C00D C00B C00C 125.8(2) . . ?
C00D C00B C00E 109.9(2) . . ?
O004 C00C C00B 121.7(2) . . ?
O004 C00C C00K 119.7(2) . . ?
C00B C00C C00K 118.6(2) . . ?
C00B C00D N0AA 111.7(2) . . ?
C00B C00E C00H 101.67(19) . . ?
C00B C00E C00L 111.4(2) . . ?
C00L C00E C00H 113.5(2) . . ?
O1 C11 C2 119.1(3) . . ?
O1 C11 C12 119.0(3) . . ?
C2 C11 C12 121.8(3) . . ?
C011 C00G C00L 120.2(3) . . ?
N0AA C00H C00E 103.06(19) . . ?
C11 C2 C3 121.9(3) . . ?
C1 C2 C11 126.9(3) . . ?
C1 C2 C3 110.9(2) . . ?
C00Z C00J C01C 119.3(3) . . ?
C013 C00J C00Z 118.4(3) . . ?
C013 C00J C01C 122.3(3) . . ?
C00P C00K C00C 121.6(2) . . ?
C00S C00K C00C 118.3(3) . . ?
C00S C00K C00P 120.0(2) . . ?
C00G C00L C00E 121.0(2) . . ?
C014 C00L C00E 120.2(3) . . ?
C014 C00L C00G 118.8(3) . . ?
C00O C00M S2 118.6(2) . . ?
C00T C00M S2 121.1(2) . . ?
C00T C00M C00O 120.1(3) . . ?
C2 C1 N1 111.8(3) . . ?
C00Z C00O C00M 119.5(3) . . ?
C012 C00P C00K 119.6(3) . . ?
C17 C12 C11 121.9(3) . . ?
C17 C12 C13 119.3(3) . . ?
C13 C12 C11 118.7(3) . . ?
C12 C17 C16 119.9(3) . . ?
C00K C00S C00W 119.8(3) . . ?
C013 C00T C00M 119.1(3) . . ?
C10 C5 C3 119.8(3) . . ?
C6 C5 C10 118.9(3) . . ?
C6 C5 C3 121.4(3) . . ?
C011 C00V C01A 119.4(3) . . ?
C016 C00W C00S 120.4(3) . . ?
C9 C10 C5 120.0(3) . . ?
C5 C6 C7 120.7(3) . . ?
C00O C00Z C00J 121.1(3) . . ?
C20 C19 C18 118.6(3) . . ?
C00V C011 C00G 120.6(3) . . ?
C016 C012 C00P 120.3(3) . . ?
C00J C013 C00T 121.8(3) . . ?
C01A C014 C00L 121.1(3) . . ?
C14 C15 C16 120.2(3) . . ?
C00W C016 C012 120.0(3) . . ?
C2 C3 C5 113.1(2) . . ?
C2 C3 C4 102.5(2) . . ?
C5 C3 C4 112.9(2) . . ?
C15 C16 C17 120.3(3) . . ?
C14 C13 C12 120.8(3) . . ?
C014 C01A C00V 119.9(3) . . ?
C8 C7 C6 119.5(3) . . ?
C8 C9 C10 120.8(3) . . ?
N1 C4 C3 104.0(2) . . ?
C15 C14 C13 119.4(3) . . ?
C19 C18 S02 118.4(3) . . ?
C19 C18 C23 120.2(3) . . ?
C23 C18 S02 121.4(2) . . ?
C19 C20 C21 122.1(3) . . ?
C9 C8 C7 120.1(3) . . ?
C20 C21 C24 122.2(3) . . ?
C22 C21 C20 118.3(4) . . ?
C22 C21 C24 119.5(4) . . ?
C22 C23 C18 120.0(3) . . ?
C23 C22 C21 120.8(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
