# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_cxq15
_database_code_depnum_ccdc_archive 'CCDC 2335871'
loop_
_audit_author_name
_audit_author_address
cxq
;Nanjing Tech university
China
;
_audit_update_record             
;
2024-02-28 deposited with the CCDC.	2024-07-25 downloaded from the CCDC.
;
_audit_creation_date             2024-02-27
_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         'C22 H18 O2 S'
_chemical_formula_sum            'C22 H18 O2 S'
_chemical_formula_weight         346.42
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   11.5209(2)
_cell_length_b                   6.01778(11)
_cell_length_c                   12.8734(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.9962(16)
_cell_angle_gamma                90
_cell_volume                     881.53(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4953
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      76.1820
_cell_measurement_theta_min      3.4380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27137
_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    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.14
_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  0.0171
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5356
_diffrn_reflns_point_group_measured_fraction_full 0.801
_diffrn_reflns_point_group_measured_fraction_max 0.754
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.144
_diffrn_reflns_theta_min         7.787
_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 0.990
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     86.00 113.00   0.50    0.20    --  104.75  77.00 -60.00   54
  2  ω    126.00 172.00   0.50    0.20    --  104.75  77.00 -60.00   92
  3  ω    151.00 176.00   0.50    0.20    --  104.75  77.00 -90.00   50
  4  ω     99.00 143.00   0.50    0.20    --  104.75  77.00 -90.00   88
  5  ω     49.00  75.00   0.50    0.20    --   48.01  42.00  17.00   52
  6  ω     76.00 119.00   0.50    0.20    --   48.01  42.00  17.00   86
  7  ω    106.00 131.00   0.50    0.20    --  104.75  42.00  17.00   50
  8  ω     98.00 148.00   0.50    0.20    --  104.75  38.00  60.00  100
  9  ω     36.00  66.00   0.50    0.20    --  104.75 -57.00  30.00   60
 10  ω     35.00  68.00   0.50    0.20    --  104.75 -57.00  90.00   66
 11  ω     39.00  64.00   0.50    0.20    --  104.75 -57.00  60.00   50
 12  ω     34.00  67.00   0.50    0.20    --  104.75 -57.00-120.00   66
 13  ω     43.00  68.00   0.50    0.20    --  104.75 -57.00-150.00   50
 14  ω     25.00  50.00   0.50    0.20    --   48.01 -42.00-134.00   50
 15  ω    -22.00   7.00   0.50    0.20    --   48.01 -42.00-134.00   58
 16  ω   -166.00 -98.00   0.50    0.20    -- -104.00 -42.00-134.00  136
 17  ω    -98.00 -64.00   0.50    0.20    --  -48.01 -42.00-134.00   68
 18  ω   -175.00-135.00   0.50    0.20    -- -104.00 -38.00 150.00   80
 19  ω   -131.00 -97.00   0.50    0.20    -- -104.00 -38.00 150.00   68
 20  ω    -25.00  19.00   0.50    0.20    --  -48.01  19.00 -30.00   88
 21  ω    -63.00 -35.00   0.50    0.20    -- -104.00  57.00  30.00   56
 22  ω    -62.00 -34.00   0.50    0.20    -- -104.00  57.00   0.00   56
 23  ω    -42.00  24.00   0.50    0.20    --  -48.01  42.00  17.00  132
 24  ω    -23.00  26.00   0.50    0.20    --  -48.01  19.00-180.00   98
 25  ω     63.00  89.00   0.50    0.20    --  104.75 -99.00-120.00   52
 26  ω     41.00  93.00   0.50    0.20    --  104.75 -99.00  90.00  104
;
_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      -0.0220000000
_diffrn_orient_matrix_UB_12      -0.0692012000
_diffrn_orient_matrix_UB_13      -0.1167616000
_diffrn_orient_matrix_UB_21      -0.1211856000
_diffrn_orient_matrix_UB_22      0.1137185000
_diffrn_orient_matrix_UB_23      -0.0136366000
_diffrn_orient_matrix_UB_31      0.0561582000
_diffrn_orient_matrix_UB_32      0.2186293000
_diffrn_orient_matrix_UB_33      -0.0294795000
_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         0.573
_reflns_Friedel_fraction_full    0.611
_reflns_Friedel_fraction_max     0.550
_reflns_number_gt                2769
_reflns_number_total             2786
_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         0.211
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.034
_refine_ls_abs_structure_details 
;
 Flack x determined using 1000 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.046(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2786
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.065
_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)+(0.0691P)²+0.0493P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0912
_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:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
;
_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 0.34152(4) 0.45702(10) 0.39722(4) 0.05025(18) Uani 1 1 d . . . . .
O1 O 0.48697(19) 0.9591(3) 0.41198(19) 0.0625(5) Uani 1 1 d . . . . .
O2 O 0.61040(16) 0.6762(3) 0.42755(15) 0.0547(4) Uani 1 1 d . . . . .
C1 C 0.36536(18) 0.7184(4) 0.57758(17) 0.0419(5) Uani 1 1 d . . . . .
C2 C 0.3140(2) 0.9260(4) 0.5616(2) 0.0503(5) Uani 1 1 d . . . . .
H2 H 0.328150 1.012835 0.505126 0.060 Uiso 1 1 calc R U . . .
C3 C 0.2413(2) 1.0047(5) 0.6299(3) 0.0608(7) Uani 1 1 d . . . . .
H3 H 0.207383 1.144668 0.618789 0.073 Uiso 1 1 calc R U . . .
C4 C 0.2187(3) 0.8791(6) 0.7136(3) 0.0671(8) Uani 1 1 d . . . . .
H4 H 0.169237 0.932826 0.758415 0.081 Uiso 1 1 calc R U . . .
C5 C 0.2695(3) 0.6746(6) 0.7302(2) 0.0633(7) Uani 1 1 d . . . . .
H5 H 0.254853 0.589526 0.787029 0.076 Uiso 1 1 calc R U . . .
C6 C 0.3430(2) 0.5919(5) 0.6631(2) 0.0509(5) Uani 1 1 d . . . . .
H6 H 0.377080 0.452347 0.675263 0.061 Uiso 1 1 calc R U . . .
C7 C 0.43824(19) 0.6165(4) 0.50218(17) 0.0414(5) Uani 1 1 d . . . . .
C8 C 0.5336(2) 0.4535(4) 0.55049(19) 0.0445(5) Uani 1 1 d . . . . .
H8A H 0.569246 0.501829 0.620085 0.053 Uiso 1 1 calc R U . . .
H8B H 0.501337 0.305712 0.555503 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6227(2) 0.4566(4) 0.4747(2) 0.0474(5) Uani 1 1 d . . . . .
H9 H 0.602071 0.343325 0.420273 0.057 Uiso 1 1 calc R U . . .
C10 C 0.7482(2) 0.4250(4) 0.5266(2) 0.0480(5) Uani 1 1 d . . . . .
C11 C 0.5092(2) 0.7754(4) 0.44337(19) 0.0472(5) Uani 1 1 d . . . . .
C12 C 0.8062(3) 0.5928(5) 0.5875(2) 0.0583(6) Uani 1 1 d . . . . .
H12 H 0.768533 0.727796 0.593297 0.070 Uiso 1 1 calc R U . . .
C13 C 0.9203(3) 0.5622(6) 0.6401(3) 0.0656(7) Uani 1 1 d . . . . .
H13 H 0.958532 0.675637 0.681050 0.079 Uiso 1 1 calc R U . . .
C14 C 0.9757(3) 0.3631(7) 0.6309(3) 0.0700(8) Uani 1 1 d . . . . .
H14 H 1.051542 0.340839 0.666395 0.084 Uiso 1 1 calc R U . . .
C15 C 0.9204(3) 0.1982(6) 0.5704(3) 0.0708(8) Uani 1 1 d . . . . .
H15 H 0.959148 0.064343 0.564218 0.085 Uiso 1 1 calc R U . . .
C16 C 0.8060(3) 0.2272(5) 0.5171(2) 0.0583(6) Uani 1 1 d . . . . .
H16 H 0.768995 0.113586 0.475390 0.070 Uiso 1 1 calc R U . . .
C17 C 0.2217(2) 0.6401(4) 0.36040(17) 0.0479(5) Uani 1 1 d . . . . .
C18 C 0.2283(3) 0.8171(5) 0.2928(2) 0.0583(6) Uani 1 1 d . . . . .
H18 H 0.296088 0.840136 0.263431 0.070 Uiso 1 1 calc R U . . .
C19 C 0.1340(3) 0.9587(6) 0.2692(3) 0.0747(9) Uani 1 1 d . . . . .
H19 H 0.139455 1.079304 0.225028 0.090 Uiso 1 1 calc R U . . .
C20 C 0.0323(3) 0.9249(7) 0.3096(3) 0.0795(10) Uani 1 1 d . . . . .
H20 H -0.030484 1.022566 0.293589 0.095 Uiso 1 1 calc R U . . .
C21 C 0.0239(3) 0.7457(8) 0.3742(3) 0.0795(10) Uani 1 1 d . . . . .
H21 H -0.045655 0.719646 0.400360 0.095 Uiso 1 1 calc R U . . .
C22 C 0.1180(3) 0.6044(6) 0.4002(2) 0.0622(6) Uani 1 1 d . . . . .
H22 H 0.112016 0.484421 0.444603 0.075 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 C7 1.876(2) . ?
S1 C17 1.772(3) . ?
O1 C11 1.191(3) . ?
O2 C9 1.452(3) . ?
O2 C11 1.353(3) . ?
C1 C2 1.384(4) . ?
C1 C6 1.395(4) . ?
C1 C7 1.509(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.365(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.530(3) . ?
C7 C11 1.533(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.523(3) . ?
C9 H9 0.9800 . ?
C9 C10 1.508(4) . ?
C10 C12 1.384(4) . ?
C10 C16 1.379(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.371(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.357(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.399(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(4) . ?
C17 C22 1.389(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(5) . ?
C22 H22 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
C17 S1 C7 102.98(10) . . ?
C11 O2 C9 111.60(18) . . ?
C2 C1 C6 118.8(2) . . ?
C2 C1 C7 122.6(2) . . ?
C6 C1 C7 118.4(2) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(3) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0(3) . . ?
C5 C6 H6 120.0 . . ?
C1 C7 S1 110.09(14) . . ?
C1 C7 C8 115.78(18) . . ?
C1 C7 C11 117.2(2) . . ?
C8 C7 S1 105.82(15) . . ?
C8 C7 C11 101.32(18) . . ?
C11 C7 S1 105.43(15) . . ?
C7 C8 H8A 110.9 . . ?
C7 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C9 C8 C7 104.16(19) . . ?
C9 C8 H8A 110.9 . . ?
C9 C8 H8B 110.9 . . ?
O2 C9 C8 104.34(18) . . ?
O2 C9 H9 109.7 . . ?
O2 C9 C10 108.9(2) . . ?
C8 C9 H9 109.7 . . ?
C10 C9 C8 114.2(2) . . ?
C10 C9 H9 109.7 . . ?
C12 C10 C9 120.2(2) . . ?
C16 C10 C9 120.8(3) . . ?
C16 C10 C12 118.9(3) . . ?
O1 C11 O2 120.2(2) . . ?
O1 C11 C7 130.1(2) . . ?
O2 C11 C7 109.76(19) . . ?
C10 C12 H12 119.5 . . ?
C10 C12 C13 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C10 C16 C15 119.6(3) . . ?
C10 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 S1 122.0(2) . . ?
C18 C17 C22 119.1(3) . . ?
C22 C17 S1 119.0(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 120.3 . . ?
C19 C20 C21 119.5(3) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.3(3) . . ?
C21 C22 H22 119.8 . . ?

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
S1 C7 C8 C9 81.5(2) . . . . ?
S1 C7 C11 O1 89.0(3) . . . . ?
S1 C7 C11 O2 -90.31(19) . . . . ?
S1 C17 C18 C19 -178.0(3) . . . . ?
S1 C17 C22 C21 179.1(3) . . . . ?
O2 C9 C10 C12 44.4(3) . . . . ?
O2 C9 C10 C16 -137.5(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C1 C7 C8 C9 -156.3(2) . . . . ?
C1 C7 C11 O1 -33.9(4) . . . . ?
C1 C7 C11 O2 146.8(2) . . . . ?
C2 C1 C6 C5 0.4(4) . . . . ?
C2 C1 C7 S1 -88.4(2) . . . . ?
C2 C1 C7 C8 151.7(2) . . . . ?
C2 C1 C7 C11 32.1(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C4 C5 C6 C1 0.0(4) . . . . ?
C6 C1 C2 C3 -0.2(4) . . . . ?
C6 C1 C7 S1 87.4(2) . . . . ?
C6 C1 C7 C8 -32.5(3) . . . . ?
C6 C1 C7 C11 -152.1(2) . . . . ?
C7 S1 C17 C18 79.9(2) . . . . ?
C7 S1 C17 C22 -100.4(2) . . . . ?
C7 C1 C2 C3 175.6(2) . . . . ?
C7 C1 C6 C5 -175.6(2) . . . . ?
C7 C8 C9 O2 27.8(2) . . . . ?
C7 C8 C9 C10 146.7(2) . . . . ?
C8 C7 C11 O1 -160.9(3) . . . . ?
C8 C7 C11 O2 19.8(2) . . . . ?
C8 C9 C10 C12 -71.8(3) . . . . ?
C8 C9 C10 C16 106.3(3) . . . . ?
C9 O2 C11 O1 178.1(3) . . . . ?
C9 O2 C11 C7 -2.5(3) . . . . ?
C9 C10 C12 C13 176.9(3) . . . . ?
C9 C10 C16 C15 -176.8(3) . . . . ?
C10 C12 C13 C14 0.2(5) . . . . ?
C11 O2 C9 C8 -16.2(3) . . . . ?
C11 O2 C9 C10 -138.5(2) . . . . ?
C11 C7 C8 C9 -28.3(2) . . . . ?
C12 C10 C16 C15 1.3(4) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C15 C16 C10 -0.4(5) . . . . ?
C16 C10 C12 C13 -1.2(4) . . . . ?
C17 S1 C7 C1 45.08(18) . . . . ?
C17 S1 C7 C8 170.89(16) . . . . ?
C17 S1 C7 C11 -82.26(17) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 C17 C22 C21 -1.2(4) . . . . ?
C18 C19 C20 C21 -0.6(6) . . . . ?
C19 C20 C21 C22 1.7(6) . . . . ?
C20 C21 C22 C17 -0.8(5) . . . . ?
C22 C17 C18 C19 2.3(4) . . . . ?

_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 2.108
_oxdiff_exptl_absorpt_empirical_full_min 0.613
