# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_zwg
_audit_block_doi                 10.5517/ccdc.csd.cc2jp1fq
_database_code_depnum_ccdc_archive 'CCDC 2343923'
loop_
_audit_author_name
_audit_author_address
'Xi longlong'
;Qingdao university
China
;
_audit_update_record             
;
2024-03-28 deposited with the CCDC.	2025-04-22 downloaded from the CCDC.
;
_audit_creation_date             2024-03-11
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H14 O S'
_chemical_formula_sum            'C19 H14 O S'
_chemical_formula_weight         290.36
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
_chemical_oxdiff_usercomment     'Zn H C O N'
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'
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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.12692(6)
_cell_length_b                   9.57586(6)
_cell_length_c                   18.66711(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1452.718(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      75.9540
_cell_measurement_theta_min      2.4290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.73a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0140
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11191
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.349
_diffrn_reflns_theta_min         5.191
_diffrn_ambient_temperature      293.15
_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 0.980
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  68.00   0.50    0.30    --  104.75 -57.00  90.00   70
  2  ω     36.00 111.00   0.50    0.30    --  104.75-125.00 150.00  150
  3  ω     33.00  81.00   0.50    0.30    --  104.75 -66.00  49.00   96
  4  ω    -25.00  29.00   0.50    0.20    --   48.13 -19.00 -90.00  108
  5  ω     38.00  67.00   0.50    0.20    --   48.13  38.00 -60.00   58
  6  ω     31.00 119.00   0.50    0.20    --   48.13  66.00-176.00  176
  7  ω   -129.00 -32.00   0.50    0.30    -- -104.00  84.00 -65.00  194
  8  ω   -119.00 -31.00   0.50    0.20    --  -48.13 -66.00  49.00  176
  9  ω   -175.00 -90.00   0.50    0.30    -- -104.00 -57.00 120.00  170
 10  ω   -175.00 -90.00   0.50    0.30    -- -104.00 -57.00 150.00  170
 11  ω   -175.00 -82.00   0.50    0.30    -- -104.00 -77.00 -90.00  186
 12  ω    -89.00 -32.00   0.50    0.30    -- -104.00  72.00  52.00  114
 13  ω    -64.00 -32.00   0.50    0.30    -- -104.00  57.00  30.00   64
 14  ω    -64.00 -32.00   0.50    0.30    -- -104.00  57.00   0.00   64
 15  ω    -64.00 -32.00   0.50    0.30    -- -104.00  57.00 -60.00   64
 16  ω    -77.00 -32.00   0.50    0.30    -- -104.00  66.00-176.00   90
 17  ω    -25.00  26.00   0.50    0.20    --  -48.13  19.00-150.00  102
 18  ω    -25.00  26.00   0.50    0.20    --  -48.13  19.00-180.00  102
;
_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      0.0961126000
_diffrn_orient_matrix_UB_12      -0.0540770000
_diffrn_orient_matrix_UB_13      -0.0654893000
_diffrn_orient_matrix_UB_21      0.1355578000
_diffrn_orient_matrix_UB_22      0.1092315000
_diffrn_orient_matrix_UB_23      0.0138713000
_diffrn_orient_matrix_UB_31      0.0916569000
_diffrn_orient_matrix_UB_32      -0.1049311000
_diffrn_orient_matrix_UB_33      0.0481517000
_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         0.694
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.938
_reflns_number_gt                2897
_reflns_number_total             2940
_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 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.73a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 
;
 Flack x determined using 1172 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.018(4)
_refine_ls_extinction_coef       0.0136(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2940
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0342
_refine_ls_restrained_S_all      1.071
_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)+(0.0636P)²+0.2646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C18, S1
 with sigma for 1-2 distances of 0.00089 and sigma for 1-3 distances of 0.00089
3. Uiso/Uaniso restraints and constraints
S1 \\sim C18: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
4.a Ternary CH refined with riding coordinates:
 C15(H15)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C17(H17),
 C18(H18), C19(H19)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.21420(11) 0.36924(9) 0.72114(5) 0.0743(3) Uani 1 1 d . U . . .
O1 O 0.7282(3) 0.8922(2) 0.54852(11) 0.0671(6) Uani 1 1 d . . . . .
C1 C 0.6909(3) 0.4527(2) 0.57404(12) 0.0384(4) Uani 1 1 d . . . . .
C2 C 0.7396(3) 0.3466(3) 0.62087(14) 0.0500(6) Uani 1 1 d . . . . .
H2 H 0.682716 0.334040 0.663609 0.060 Uiso 1 1 calc R U . . .
C3 C 0.8707(4) 0.2600(3) 0.60493(17) 0.0618(7) Uani 1 1 d . . . . .
H3 H 0.900788 0.189072 0.636326 0.074 Uiso 1 1 calc R U . . .
C4 C 0.9574(3) 0.2802(3) 0.54133(17) 0.0618(7) Uani 1 1 d . . . . .
H4 H 1.046563 0.223203 0.530375 0.074 Uiso 1 1 calc R U . . .
C5 C 0.9109(3) 0.3843(3) 0.49479(14) 0.0513(6) Uani 1 1 d . . . . .
H5 H 0.970228 0.397273 0.452700 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7763(3) 0.4713(2) 0.50935(12) 0.0402(5) Uani 1 1 d . . . . .
C7 C 0.7197(3) 0.5714(2) 0.45389(12) 0.0422(5) Uani 1 1 d . . . . .
C8 C 0.7158(4) 0.5271(3) 0.38252(13) 0.0537(6) Uani 1 1 d . . . . .
H8 H 0.749625 0.436889 0.371429 0.064 Uiso 1 1 calc R U . . .
C9 C 0.6629(4) 0.6140(4) 0.32804(14) 0.0653(8) Uani 1 1 d . . . . .
H9 H 0.659436 0.581172 0.281187 0.078 Uiso 1 1 calc R U . . .
C10 C 0.6156(4) 0.7480(4) 0.34268(15) 0.0629(7) Uani 1 1 d . . . . .
H10 H 0.579575 0.806082 0.305950 0.075 Uiso 1 1 calc R U . . .
C11 C 0.6215(3) 0.7967(3) 0.41208(15) 0.0542(6) Uani 1 1 d . . . . .
H11 H 0.591452 0.888426 0.421784 0.065 Uiso 1 1 calc R U . . .
C12 C 0.6722(3) 0.7099(2) 0.46809(13) 0.0437(5) Uani 1 1 d . . . . .
C13 C 0.6775(3) 0.7742(2) 0.54128(13) 0.0447(5) Uani 1 1 d . . . . .
C14 C 0.6076(3) 0.6968(3) 0.60458(13) 0.0467(5) Uani 1 1 d . . . . .
H14A H 0.516914 0.751162 0.623652 0.056 Uiso 1 1 calc R U . . .
H14B H 0.691692 0.692671 0.641400 0.056 Uiso 1 1 calc R U . . .
C15 C 0.5456(3) 0.5475(2) 0.59096(11) 0.0376(5) Uani 1 1 d . . . . .
H15 H 0.475263 0.550367 0.548330 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4410(3) 0.4969(2) 0.65269(12) 0.0417(5) Uani 1 1 d . . . . .
C17 C 0.4559(4) 0.5375(3) 0.72531(13) 0.0566(6) Uani 1 1 d . . . . .
H17 H 0.536450 0.598784 0.741531 0.068 Uiso 1 1 calc R U . . .
C18 C 0.3384(4) 0.4769(3) 0.77050(14) 0.0612(6) Uani 1 1 d . U . . .
H18 H 0.329346 0.492632 0.819498 0.073 Uiso 1 1 calc R U . . .
C19 C 0.3149(3) 0.4051(3) 0.64325(15) 0.0530(6) Uani 1 1 d . . . . .
H19 H 0.286875 0.366300 0.599227 0.064 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 C18 1.712(4) . ?
S1 C19 1.703(3) . ?
O1 C13 1.210(3) . ?
C1 C2 1.397(3) . ?
C1 C6 1.404(3) . ?
C1 C15 1.523(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.375(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(3) . ?
C6 C7 1.484(3) . ?
C7 C8 1.399(3) . ?
C7 C12 1.406(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.367(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.397(4) . ?
C12 C13 1.499(3) . ?
C13 C14 1.506(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.537(3) . ?
C15 H15 0.9800 . ?
C15 C16 1.512(3) . ?
C16 C17 1.415(3) . ?
C16 C19 1.362(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.400(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?

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
C19 S1 C18 93.14(14) . . ?
C2 C1 C6 119.3(2) . . ?
C2 C1 C15 121.6(2) . . ?
C6 C1 C15 119.07(19) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2 119.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.3(3) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.5(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C7 121.93(19) . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C7 119.4(2) . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C12 117.3(2) . . ?
C12 C7 C6 124.3(2) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C13 123.4(2) . . ?
C11 C12 C7 120.0(2) . . ?
C11 C12 C13 116.5(2) . . ?
O1 C13 C12 119.7(2) . . ?
O1 C13 C14 120.0(2) . . ?
C12 C13 C14 120.1(2) . . ?
C13 C14 H14A 108.1 . . ?
C13 C14 H14B 108.1 . . ?
C13 C14 C15 116.86(19) . . ?
H14A C14 H14B 107.3 . . ?
C15 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
C1 C15 C14 109.55(18) . . ?
C1 C15 H15 107.5 . . ?
C14 C15 H15 107.5 . . ?
C16 C15 C1 113.76(18) . . ?
C16 C15 C14 110.89(19) . . ?
C16 C15 H15 107.5 . . ?
C17 C16 C15 126.4(2) . . ?
C19 C16 C15 122.1(2) . . ?
C19 C16 C17 111.4(2) . . ?
C16 C17 H17 123.1 . . ?
C18 C17 C16 113.9(3) . . ?
C18 C17 H17 123.1 . . ?
S1 C18 H18 125.4 . . ?
C17 C18 S1 109.1(2) . . ?
C17 C18 H18 125.4 . . ?
S1 C19 H19 123.8 . . ?
C16 C19 S1 112.4(2) . . ?
C16 C19 H19 123.8 . . ?

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
O1 C13 C14 C15 179.9(2) . . . . ?
C1 C2 C3 C4 0.9(4) . . . . ?
C1 C6 C7 C8 -133.9(2) . . . . ?
C1 C6 C7 C12 47.3(3) . . . . ?
C1 C15 C16 C17 94.4(3) . . . . ?
C1 C15 C16 C19 -86.8(3) . . . . ?
C2 C1 C6 C5 -1.5(3) . . . . ?
C2 C1 C6 C7 173.2(2) . . . . ?
C2 C1 C15 C14 112.3(2) . . . . ?
C2 C1 C15 C16 -12.5(3) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C4 C5 C6 C1 1.7(3) . . . . ?
C4 C5 C6 C7 -173.2(2) . . . . ?
C5 C6 C7 C8 40.8(3) . . . . ?
C5 C6 C7 C12 -138.0(2) . . . . ?
C6 C1 C2 C3 0.3(4) . . . . ?
C6 C1 C15 C14 -68.6(2) . . . . ?
C6 C1 C15 C16 166.68(19) . . . . ?
C6 C7 C8 C9 179.3(2) . . . . ?
C6 C7 C12 C11 179.6(2) . . . . ?
C6 C7 C12 C13 1.7(3) . . . . ?
C7 C8 C9 C10 1.3(5) . . . . ?
C7 C12 C13 O1 137.5(3) . . . . ?
C7 C12 C13 C14 -47.3(3) . . . . ?
C8 C7 C12 C11 0.8(3) . . . . ?
C8 C7 C12 C13 -177.1(2) . . . . ?
C8 C9 C10 C11 0.3(5) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C10 C11 C12 C7 0.7(4) . . . . ?
C10 C11 C12 C13 178.8(2) . . . . ?
C11 C12 C13 O1 -40.4(3) . . . . ?
C11 C12 C13 C14 134.7(2) . . . . ?
C12 C7 C8 C9 -1.8(4) . . . . ?
C12 C13 C14 C15 4.8(3) . . . . ?
C13 C14 C15 C1 68.2(3) . . . . ?
C13 C14 C15 C16 -165.5(2) . . . . ?
C14 C15 C16 C17 -29.6(3) . . . . ?
C14 C15 C16 C19 149.2(2) . . . . ?
C15 C1 C2 C3 179.4(2) . . . . ?
C15 C1 C6 C5 179.30(19) . . . . ?
C15 C1 C6 C7 -5.9(3) . . . . ?
C15 C16 C17 C18 178.0(2) . . . . ?
C15 C16 C19 S1 -178.39(17) . . . . ?
C16 C17 C18 S1 0.8(3) . . . . ?
C17 C16 C19 S1 0.6(3) . . . . ?
C18 S1 C19 C16 -0.1(2) . . . . ?
C19 S1 C18 C17 -0.4(2) . . . . ?
C19 C16 C17 C18 -0.9(3) . . . . ?

_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 1.460
_oxdiff_exptl_absorpt_empirical_full_min 0.772
