# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_xsw-yst
_database_code_depnum_ccdc_archive 'CCDC 2040740'
loop_
_audit_author_name
_audit_author_address
'Xiong-Li Liu'
;guizhou university
China
;
_audit_update_record             
;
2020-10-27 deposited with the CCDC.	2021-02-16 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_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         'C19 H12 O6 S'
_chemical_formula_sum            'C19 H12 O6 S'
_chemical_formula_weight         368.35
_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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6249(5)
_cell_length_b                   9.1227(5)
_cell_length_c                   12.8047(9)
_cell_angle_alpha                85.841(5)
_cell_angle_beta                 88.200(5)
_cell_angle_gamma                81.018(5)
_cell_volume                     877.27(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3165
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.2300
_cell_measurement_theta_min      2.8470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88490
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
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    1.394
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_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  0.0247
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5655
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.266
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  61.00   1.00    1.09    --  -11.59  57.00 -90.00   97
  2  ω    -77.00  14.00   1.00    1.09    --  -11.59 -57.00 120.00   91
  3  ω    -16.00  76.00   1.00    1.09    --   11.74  77.00  30.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0207218000
_diffrn_orient_matrix_UB_12      0.0781770000
_diffrn_orient_matrix_UB_13      0.0028292000
_diffrn_orient_matrix_UB_21      0.0291279000
_diffrn_orient_matrix_UB_22      0.0104995000
_diffrn_orient_matrix_UB_23      -0.0527821000
_diffrn_orient_matrix_UB_31      -0.0871527000
_diffrn_orient_matrix_UB_32      -0.0019165000
_diffrn_orient_matrix_UB_33      -0.0170894000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2679
_reflns_number_total             3074
_reflns_odcompleteness_completeness 99.97
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.097
_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)+(0.0472P)²+1.0725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1205
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C15(H15), C3(H3), C4(H4), C16(H16), C13(H13), C18(H18),
 C17(H17)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 0.44050(9) -0.02001(7) 0.82496(5) 0.01389(17) Uani 1 1 d . . . . .
O2 O 0.5313(2) 0.3200(2) 0.87100(15) 0.0183(4) Uani 1 1 d . . . . .
O5 O 0.3816(3) -0.0644(2) 0.92841(15) 0.0194(4) Uani 1 1 d . . . . .
O6 O 0.4078(3) -0.1073(2) 0.74048(15) 0.0205(4) Uani 1 1 d . . . . .
O1 O 0.0238(2) 0.1236(2) 0.78032(15) 0.0202(4) Uani 1 1 d . . . . .
O4 O 0.4499(3) 0.2168(2) 0.50688(15) 0.0232(5) Uani 1 1 d . . . . .
O3 O 0.1791(3) 0.4534(2) 0.73403(16) 0.0253(5) Uani 1 1 d . . . . .
C1 C 0.1051(4) 0.2330(3) 0.9348(2) 0.0143(6) Uani 1 1 d . . . . .
C11 C 0.2586(3) 0.3830(3) 0.6633(2) 0.0152(6) Uani 1 1 d . . . . .
C6 C 0.2523(4) 0.2961(3) 0.9595(2) 0.0137(6) Uani 1 1 d . . . . .
C12 C 0.2667(4) 0.4419(3) 0.5546(2) 0.0163(6) Uani 1 1 d . . . . .
C7 C 0.3923(4) 0.2722(3) 0.8777(2) 0.0138(6) Uani 1 1 d . . . . .
C14 C 0.3615(3) 0.3573(3) 0.4806(2) 0.0149(6) Uani 1 1 d . . . . .
C10 C 0.3491(3) 0.2312(3) 0.6843(2) 0.0132(6) Uani 1 1 d . . . . .
C2 C -0.0447(4) 0.2416(3) 1.0002(2) 0.0182(6) Uani 1 1 d . . . . .
H2 H -0.142847 0.199221 0.983873 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3299(3) 0.1708(3) 0.7964(2) 0.0128(6) Uani 1 1 d . . . . .
C9 C 0.1320(3) 0.1685(3) 0.8321(2) 0.0140(6) Uani 1 1 d . . . . .
C5 C 0.2536(4) 0.3730(3) 1.0492(2) 0.0174(6) Uani 1 1 d . . . . .
H5 H 0.351037 0.416685 1.064890 0.021 Uiso 1 1 calc R U . . .
C15 C 0.3729(4) 0.4092(3) 0.3756(2) 0.0188(6) Uani 1 1 d . . . . .
H15 H 0.438022 0.350670 0.327007 0.023 Uiso 1 1 calc R U . . .
C3 C -0.0421(4) 0.3161(3) 1.0910(2) 0.0200(6) Uani 1 1 d . . . . .
H3 H -0.139386 0.321817 1.136963 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1037(4) 0.3823(3) 1.1146(2) 0.0196(6) Uani 1 1 d . . . . .
H4 H 0.100490 0.433550 1.175008 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2858(4) 0.5482(3) 0.3460(2) 0.0190(6) Uani 1 1 d . . . . .
H16 H 0.291588 0.584672 0.276444 0.023 Uiso 1 1 calc R U . . .
C13 C 0.4367(4) 0.1593(3) 0.6065(2) 0.0194(6) Uani 1 1 d . . . . .
H13 H 0.492623 0.062425 0.622047 0.023 Uiso 1 1 calc R U . . .
C19 C 0.6684(4) -0.0066(3) 0.8253(2) 0.0199(6) Uani 1 1 d . . . . .
H19A H 0.695587 0.033180 0.889243 0.030 Uiso 1 1 calc R U . . .
H19B H 0.696940 0.057925 0.766800 0.030 Uiso 1 1 calc R U . . .
H19C H 0.736792 -0.103584 0.820179 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1797(5) 0.5837(3) 0.5221(2) 0.0309(8) Uani 1 1 d . . . . .
H18 H 0.115452 0.643138 0.570505 0.037 Uiso 1 1 calc R U . . .
C17 C 0.1887(4) 0.6352(3) 0.4191(2) 0.0292(7) Uani 1 1 d . . . . .
H17 H 0.129449 0.729179 0.397940 0.035 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 O5 1.436(2) . ?
S1 O6 1.439(2) . ?
S1 C8 1.829(3) . ?
S1 C19 1.761(3) . ?
O2 C7 1.206(3) . ?
O1 C9 1.211(3) . ?
O4 C14 1.376(3) . ?
O4 C13 1.350(3) . ?
O3 C11 1.236(3) . ?
C1 C6 1.393(4) . ?
C1 C2 1.390(4) . ?
C1 C9 1.476(4) . ?
C11 C12 1.458(4) . ?
C11 C10 1.457(4) . ?
C6 C7 1.475(4) . ?
C6 C5 1.390(4) . ?
C12 C14 1.380(4) . ?
C12 C18 1.400(4) . ?
C7 C8 1.573(4) . ?
C14 C15 1.397(4) . ?
C10 C8 1.511(4) . ?
C10 C13 1.337(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(4) . ?
C8 C9 1.565(4) . ?
C5 H5 0.9300 . ?
C5 C4 1.391(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(4) . ?
C4 H4 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.391(4) . ?
C13 H13 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C17 1.371(4) . ?
C17 H17 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
O5 S1 O6 117.90(12) . . ?
O5 S1 C8 106.16(12) . . ?
O5 S1 C19 109.83(13) . . ?
O6 S1 C8 108.33(11) . . ?
O6 S1 C19 109.02(13) . . ?
C19 S1 C8 104.77(13) . . ?
C13 O4 C14 118.7(2) . . ?
C6 C1 C9 110.6(2) . . ?
C2 C1 C6 121.3(3) . . ?
C2 C1 C9 128.1(3) . . ?
O3 C11 C12 123.6(2) . . ?
O3 C11 C10 121.0(2) . . ?
C10 C11 C12 115.4(2) . . ?
C1 C6 C7 110.6(2) . . ?
C5 C6 C1 121.3(3) . . ?
C5 C6 C7 128.0(3) . . ?
C14 C12 C11 120.1(2) . . ?
C14 C12 C18 118.2(3) . . ?
C18 C12 C11 121.7(3) . . ?
O2 C7 C6 127.9(2) . . ?
O2 C7 C8 124.2(2) . . ?
C6 C7 C8 107.9(2) . . ?
O4 C14 C12 121.4(2) . . ?
O4 C14 C15 116.5(2) . . ?
C12 C14 C15 122.1(2) . . ?
C11 C10 C8 114.0(2) . . ?
C13 C10 C11 119.4(2) . . ?
C13 C10 C8 126.6(2) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(3) . . ?
C3 C2 H2 121.3 . . ?
C7 C8 S1 108.43(17) . . ?
C10 C8 S1 115.02(18) . . ?
C10 C8 C7 112.9(2) . . ?
C10 C8 C9 113.1(2) . . ?
C9 C8 S1 104.67(17) . . ?
C9 C8 C7 101.6(2) . . ?
O1 C9 C1 128.1(3) . . ?
O1 C9 C8 123.9(2) . . ?
C1 C9 C8 107.9(2) . . ?
C6 C5 H5 121.2 . . ?
C6 C5 C4 117.5(3) . . ?
C4 C5 H5 121.2 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 H15 120.8 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
O4 C13 H13 117.6 . . ?
C10 C13 O4 124.9(2) . . ?
C10 C13 H13 117.6 . . ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C18 H18 119.9 . . ?
C17 C18 C12 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?

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 O1 -80.2(3) . . . . ?
S1 C8 C9 C1 101.4(2) . . . . ?
O2 C7 C8 S1 80.2(3) . . . . ?
O2 C7 C8 C10 -48.5(3) . . . . ?
O2 C7 C8 C9 -169.9(2) . . . . ?
O5 S1 C8 C7 62.3(2) . . . . ?
O5 S1 C8 C10 -170.32(18) . . . . ?
O5 S1 C8 C9 -45.61(19) . . . . ?
O6 S1 C8 C7 -170.21(17) . . . . ?
O6 S1 C8 C10 -42.8(2) . . . . ?
O6 S1 C8 C9 81.93(19) . . . . ?
O4 C14 C15 C16 179.6(2) . . . . ?
O3 C11 C12 C14 178.7(3) . . . . ?
O3 C11 C12 C18 -1.5(4) . . . . ?
O3 C11 C10 C8 1.9(4) . . . . ?
O3 C11 C10 C13 -178.8(3) . . . . ?
C1 C6 C7 O2 174.8(3) . . . . ?
C1 C6 C7 C8 -4.9(3) . . . . ?
C1 C6 C5 C4 1.2(4) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C11 C12 C14 O4 0.0(4) . . . . ?
C11 C12 C14 C15 180.0(2) . . . . ?
C11 C12 C18 C17 -179.4(3) . . . . ?
C11 C10 C8 S1 179.53(18) . . . . ?
C11 C10 C8 C7 -55.3(3) . . . . ?
C11 C10 C8 C9 59.3(3) . . . . ?
C11 C10 C13 O4 0.3(4) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
C6 C1 C9 O1 -169.0(3) . . . . ?
C6 C1 C9 C8 9.3(3) . . . . ?
C6 C7 C8 S1 -100.1(2) . . . . ?
C6 C7 C8 C10 131.2(2) . . . . ?
C6 C7 C8 C9 9.8(2) . . . . ?
C6 C5 C4 C3 0.3(4) . . . . ?
C12 C11 C10 C8 -176.9(2) . . . . ?
C12 C11 C10 C13 2.4(4) . . . . ?
C12 C14 C15 C16 -0.4(4) . . . . ?
C12 C18 C17 C16 -0.7(5) . . . . ?
C7 C6 C5 C4 179.2(2) . . . . ?
C7 C8 C9 O1 167.0(2) . . . . ?
C7 C8 C9 C1 -11.4(2) . . . . ?
C14 O4 C13 C10 -3.0(4) . . . . ?
C14 C12 C18 C17 0.4(5) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C10 C11 C12 C14 -2.5(4) . . . . ?
C10 C11 C12 C18 177.3(3) . . . . ?
C10 C8 C9 O1 45.8(3) . . . . ?
C10 C8 C9 C1 -132.6(2) . . . . ?
C2 C1 C6 C7 -179.8(2) . . . . ?
C2 C1 C6 C5 -1.5(4) . . . . ?
C2 C1 C9 O1 7.8(4) . . . . ?
C2 C1 C9 C8 -173.9(2) . . . . ?
C2 C3 C4 C5 -1.6(4) . . . . ?
C8 C10 C13 O4 179.5(2) . . . . ?
C9 C1 C6 C7 -2.8(3) . . . . ?
C9 C1 C6 C5 175.5(2) . . . . ?
C9 C1 C2 C3 -176.2(2) . . . . ?
C5 C6 C7 O2 -3.4(4) . . . . ?
C5 C6 C7 C8 177.0(2) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C13 O4 C14 C12 2.8(4) . . . . ?
C13 O4 C14 C15 -177.2(2) . . . . ?
C13 C10 C8 S1 0.3(4) . . . . ?
C13 C10 C8 C7 125.4(3) . . . . ?
C13 C10 C8 C9 -119.9(3) . . . . ?
C19 S1 C8 C7 -54.0(2) . . . . ?
C19 S1 C8 C10 73.5(2) . . . . ?
C19 S1 C8 C9 -161.82(17) . . . . ?
C18 C12 C14 O4 -179.8(3) . . . . ?
C18 C12 C14 C15 0.2(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 114.7 40.2 ?

_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 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.763
