# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2021

####################################################################### 
# 
# 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_smart_gt1
_database_code_depnum_ccdc_archive 'CCDC 2052668'
loop_
_audit_author_name
_audit_author_address
'Gul yakali'
;Izmir Katip Celebi University
Turkey
;
_audit_update_record             
;
2020-12-27 deposited with the CCDC.	2021-04-05 downloaded from the CCDC.
;
_audit_creation_date             2019-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 O2 S'
_chemical_formula_sum            'C22 H20 O2 S'
_chemical_formula_weight         348.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22 H20 O2 S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.7765(12)
_cell_length_b                   5.7331(4)
_cell_length_c                   17.6642(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.791(7)
_cell_angle_gamma                90
_cell_volume                     1810.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2585
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.9490
_cell_measurement_theta_min      4.2080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
16 6 4 0.1382
-16 -6 -4 0.1382
-13 1 24 0.2147
13 -1 -24 0.2147
20 -5 -9 0.1633
-19 6 4 0.1023
-4 -2 24 0.2201
25 0 1 0.1405
6 -8 -3 0.1234
-6 8 5 0.0825
24 2 2 0.1191
-2 2 24 0.1854
-25 -1 -1 0.1611

_exptl_crystal_size_max          0.512
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.218
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
16.2219 5.6605 4.0353 0.2325 0.9698 0.0741
-16.2219 -5.6605 -4.0353 -0.2325 -0.9698 -0.0741
-13.3237 1.0012 24.1072 0.0037 0.0162 0.9999
13.3237 -1.0012 -24.1072 -0.0037 -0.0162 -0.9999
19.8992 -5.1797 -9.3608 0.7855 -0.1884 -0.5895
-18.7488 5.6678 3.5367 -0.9007 0.2160 0.3770
-3.6012 -2.3173 23.5264 0.5215 -0.1249 0.8440
25.0061 0.1255 0.5692 0.8061 0.5543 -0.2072
5.5290 -7.8793 -3.4604 0.6230 -0.7290 -0.2836
-6.3844 7.7647 5.1172 -0.6088 0.7123 0.3492
23.8798 1.8493 1.8084 0.6824 0.7195 -0.1286
-2.3263 1.6900 23.7765 0.3047 0.3211 0.8967
-24.6207 -0.9848 -1.1313 -0.7490 -0.6400 0.1716

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6146
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.419
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0667
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  88.00   1.00    4.03    --   17.44  37.00  30.00   95
  2  ω    -18.00  13.00   1.00    4.03    --  -19.47 -99.00 -30.00   31
  3  ω    -96.00 -32.00   1.00    4.03    --  -19.47 178.00  90.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0320968000
_diffrn_orient_matrix_UB_12      -0.0656033000
_diffrn_orient_matrix_UB_13      0.0206184000
_diffrn_orient_matrix_UB_21      0.0214582000
_diffrn_orient_matrix_UB_22      0.1039707000
_diffrn_orient_matrix_UB_23      0.0082146000
_diffrn_orient_matrix_UB_31      -0.0091696000
_diffrn_orient_matrix_UB_32      0.0138170000
_diffrn_orient_matrix_UB_33      0.0358339000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2863
_reflns_number_total             3674
_reflns_odcompleteness_completeness 98.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.020
_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)+(0.0318P)²+0.6664P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0975
_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:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 0.16657(3) 0.34415(9) 0.31712(2) 0.03046(14) Uani 1 1 d . . . . .
O1 O 0.04345(7) 0.7446(3) 0.59679(7) 0.0389(4) Uani 1 1 d . . . . .
O2 O 0.33103(7) 0.8285(2) 0.49196(8) 0.0377(3) Uani 1 1 d . . . . .
C1 C 0.03539(12) 0.5794(4) 0.65424(12) 0.0466(6) Uani 1 1 d . . . . .
H1A H 0.012157 0.440304 0.627618 0.070 Uiso 1 1 calc R U . . .
H1B H 0.004817 0.645107 0.683567 0.070 Uiso 1 1 calc R U . . .
H1C H 0.083769 0.541721 0.690111 0.070 Uiso 1 1 calc R U . . .
C2 C 0.08554(9) 0.6783(3) 0.54915(10) 0.0267(4) Uani 1 1 d . . . . .
C3 C 0.12198(10) 0.4682(3) 0.55361(10) 0.0281(4) Uani 1 1 d . . . . .
H3 H 0.117991 0.355463 0.589957 0.034 Uiso 1 1 calc R U . . .
C4 C 0.16485(10) 0.4259(3) 0.50324(9) 0.0265(4) Uani 1 1 d . . . . .
H4 H 0.188919 0.282946 0.505980 0.032 Uiso 1 1 calc R U . . .
C5 C 0.17261(9) 0.5913(3) 0.44908(9) 0.0229(4) Uani 1 1 d . . . . .
C6 C 0.13406(10) 0.7996(3) 0.44460(10) 0.0283(4) Uani 1 1 d . . . . .
H6 H 0.137311 0.911463 0.407682 0.034 Uiso 1 1 calc R U . . .
C7 C 0.09100(10) 0.8445(3) 0.49370(10) 0.0311(4) Uani 1 1 d . . . . .
H7 H 0.065642 0.985458 0.489788 0.037 Uiso 1 1 calc R U . . .
C8 C 0.21973(9) 0.5467(3) 0.39481(10) 0.0258(4) Uani 1 1 d . . . . .
H8 H 0.225514 0.694365 0.369345 0.031 Uiso 1 1 calc R U . . .
C9 C 0.29736(9) 0.4500(3) 0.43667(10) 0.0268(4) Uani 1 1 d . . . . .
H9A H 0.292464 0.309986 0.465493 0.032 Uiso 1 1 calc R U . . .
H9B H 0.321146 0.406870 0.397072 0.032 Uiso 1 1 calc R U . . .
C10 C 0.34680(10) 0.6222(3) 0.49402(10) 0.0263(4) Uani 1 1 d . . . . .
C11 C 0.41653(9) 0.5340(3) 0.55335(10) 0.0256(4) Uani 1 1 d . . . . .
C12 C 0.45162(10) 0.6725(4) 0.61866(11) 0.0338(5) Uani 1 1 d . . . . .
H12 H 0.430515 0.814885 0.625230 0.041 Uiso 1 1 calc R U . . .
C13 C 0.51714(11) 0.6019(4) 0.67372(12) 0.0429(5) Uani 1 1 d . . . . .
H13 H 0.539431 0.695466 0.717587 0.051 Uiso 1 1 calc R U . . .
C14 C 0.54987(11) 0.3940(4) 0.66431(12) 0.0422(5) Uani 1 1 d . . . . .
H14 H 0.594799 0.348613 0.700963 0.051 Uiso 1 1 calc R U . . .
C15 C 0.51574(11) 0.2532(4) 0.60026(12) 0.0372(5) Uani 1 1 d . . . . .
H15 H 0.537676 0.112030 0.593923 0.045 Uiso 1 1 calc R U . . .
C16 C 0.44895(10) 0.3204(3) 0.54521(11) 0.0312(4) Uani 1 1 d . . . . .
H16 H 0.425719 0.222925 0.502778 0.037 Uiso 1 1 calc R U . . .
C17 C 0.22320(9) 0.3441(3) 0.25263(9) 0.0249(4) Uani 1 1 d . . . . .
C18 C 0.27022(10) 0.1579(3) 0.25230(11) 0.0319(4) Uani 1 1 d . . . . .
H18 H 0.273147 0.032916 0.286687 0.038 Uiso 1 1 calc R U . . .
C19 C 0.31294(11) 0.1584(4) 0.20047(12) 0.0361(5) Uani 1 1 d . . . . .
H19 H 0.344063 0.032733 0.199760 0.043 Uiso 1 1 calc R U . . .
C20 C 0.30928(10) 0.3449(4) 0.15007(11) 0.0339(5) Uani 1 1 d . . . . .
H20 H 0.338387 0.345435 0.115889 0.041 Uiso 1 1 calc R U . . .
C21 C 0.26256(10) 0.5306(4) 0.15022(10) 0.0322(4) Uani 1 1 d . . . . .
H21 H 0.260110 0.656035 0.116148 0.039 Uiso 1 1 calc R U . . .
C22 C 0.21932(10) 0.5297(3) 0.20123(9) 0.0282(4) Uani 1 1 d . . . . .
H22 H 0.187521 0.654225 0.200997 0.034 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 C8 1.8417(18) . ?
S1 C17 1.7801(17) . ?
O1 C1 1.430(2) . ?
O1 C2 1.372(2) . ?
O2 C10 1.217(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.376(3) . ?
C2 C7 1.392(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.386(2) . ?
C5 C6 1.386(2) . ?
C5 C8 1.512(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9800 . ?
C8 C9 1.523(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.512(2) . ?
C10 C11 1.493(2) . ?
C11 C12 1.390(2) . ?
C11 C16 1.394(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.376(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.378(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(3) . ?
C17 C22 1.386(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(2) . ?
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 C8 100.55(8) . . ?
C2 O1 C1 117.23(16) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.22(16) . . ?
O1 C2 C7 114.96(16) . . ?
C3 C2 C7 119.81(16) . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.38(16) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.70(17) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C8 121.82(16) . . ?
C6 C5 C4 117.75(15) . . ?
C6 C5 C8 120.41(15) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 C5 121.42(17) . . ?
C7 C6 H6 119.3 . . ?
C2 C7 H7 120.1 . . ?
C6 C7 C2 119.89(17) . . ?
C6 C7 H7 120.1 . . ?
S1 C8 H8 108.3 . . ?
C5 C8 S1 106.87(11) . . ?
C5 C8 H8 108.3 . . ?
C5 C8 C9 114.36(14) . . ?
C9 C8 S1 110.65(12) . . ?
C9 C8 H8 108.3 . . ?
C8 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 C8 112.83(15) . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
O2 C10 C9 121.35(17) . . ?
O2 C10 C11 120.22(17) . . ?
C11 C10 C9 118.43(16) . . ?
C12 C11 C10 118.74(17) . . ?
C12 C11 C16 118.44(17) . . ?
C16 C11 C10 122.81(16) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.91(19) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.4(2) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.65(19) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.4(2) . . ?
C16 C15 H15 119.8 . . ?
C11 C16 H16 119.9 . . ?
C15 C16 C11 120.13(18) . . ?
C15 C16 H16 119.9 . . ?
C18 C17 S1 120.56(14) . . ?
C22 C17 S1 119.81(14) . . ?
C22 C17 C18 119.63(16) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.86(17) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.12(18) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.20(16) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.85(18) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.8 . . ?
C21 C22 C17 120.34(17) . . ?
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 C8 C9 C10 172.92(11) . . . . ?
S1 C17 C18 C19 178.71(14) . . . . ?
S1 C17 C22 C21 -179.36(13) . . . . ?
O1 C2 C3 C4 -177.97(16) . . . . ?
O1 C2 C7 C6 177.75(16) . . . . ?
O2 C10 C11 C12 17.4(2) . . . . ?
O2 C10 C11 C16 -161.20(17) . . . . ?
C1 O1 C2 C3 -1.7(3) . . . . ?
C1 O1 C2 C7 179.36(16) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C2 C7 C6 -1.3(3) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C3 C4 C5 C8 179.42(16) . . . . ?
C4 C5 C6 C7 1.8(3) . . . . ?
C4 C5 C8 S1 74.48(18) . . . . ?
C4 C5 C8 C9 -48.3(2) . . . . ?
C5 C6 C7 C2 -0.1(3) . . . . ?
C5 C8 C9 C10 -66.36(19) . . . . ?
C6 C5 C8 S1 -103.97(17) . . . . ?
C6 C5 C8 C9 133.23(17) . . . . ?
C7 C2 C3 C4 1.0(3) . . . . ?
C8 S1 C17 C18 103.30(15) . . . . ?
C8 S1 C17 C22 -77.89(15) . . . . ?
C8 C5 C6 C7 -179.73(16) . . . . ?
C8 C9 C10 O2 -15.6(2) . . . . ?
C8 C9 C10 C11 165.04(14) . . . . ?
C9 C10 C11 C12 -163.25(15) . . . . ?
C9 C10 C11 C16 18.2(2) . . . . ?
C10 C11 C12 C13 -178.10(17) . . . . ?
C10 C11 C16 C15 176.81(16) . . . . ?
C11 C12 C13 C14 1.1(3) . . . . ?
C12 C11 C16 C15 -1.8(2) . . . . ?
C12 C13 C14 C15 -1.6(3) . . . . ?
C13 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C11 1.4(3) . . . . ?
C16 C11 C12 C13 0.5(3) . . . . ?
C17 S1 C8 C5 172.37(12) . . . . ?
C17 S1 C8 C9 -62.55(13) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C17 C22 C21 -0.5(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C17 0.6(3) . . . . ?
C22 C17 C18 C19 -0.1(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 1.169
_oxdiff_exptl_absorpt_empirical_full_min 0.865
