# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_k11207-myc-e(yno704)_auto
_database_code_depnum_ccdc_archive 'CCDC 2401401'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_audit_creation_date             2023-07-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H6 O1.5 S0.5'
_chemical_formula_sum            'C8 H6 O1.50 S0.50'
_chemical_formula_weight         142.16
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   10.1345(3)
_cell_length_b                   8.3361(3)
_cell_length_c                   15.3383(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.540(3)
_cell_angle_gamma                90
_cell_volume                     1293.34(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10319
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.9490
_cell_measurement_theta_min      2.6500
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
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    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15060
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.142
_diffrn_reflns_theta_min         2.661
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00 100.00   0.50    3.01    --   10.60  38.00   4.00  254
  2  ω    -48.00  78.00   0.50    3.01    --  -10.90  38.00   4.00  252
  3  ω   -100.00  26.00   0.50    3.01    --  -10.90 -38.00-150.00  252
  4  ω    -20.00 100.00   0.50    3.01    --   10.60  57.00 120.00  240
  5  ω    -27.00 100.00   0.50    3.01    --   10.60  37.00 -30.00  254
  6  ω    -15.00 100.00   0.50    3.01    --   10.60  77.00 120.00  230
  7  ω    -41.00  79.00   0.50    3.01    --  -10.90  57.00  60.00  240
  8  ω    -17.00  49.00   0.50    3.01    --   10.60  82.00   0.00  132
  9  ω    -79.00  38.00   0.50    3.01    --   10.60 -82.00 120.00  234
 10  ω    -38.00  79.00   0.50    3.01    --  -10.90  82.00-120.00  234
 11  ω   -100.00  17.00   0.50    3.01    --  -10.90 -82.00-180.00  234
 12  ω    -41.00  79.00   0.50    3.01    --  -10.90  57.00-150.00  240
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0687561000
_diffrn_orient_matrix_UB_12      -0.0119850000
_diffrn_orient_matrix_UB_13      -0.0033601000
_diffrn_orient_matrix_UB_21      -0.0038314000
_diffrn_orient_matrix_UB_22      0.0392623000
_diffrn_orient_matrix_UB_23      -0.0411018000
_diffrn_orient_matrix_UB_31      0.0130824000
_diffrn_orient_matrix_UB_32      0.0745566000
_diffrn_orient_matrix_UB_33      0.0211376000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1275
_reflns_number_total             1377
_reflns_odcompleteness_completeness 99.65
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1377
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.061
_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)+(0.0426P)²+1.2019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0897
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C8(H8), C6(H6), C5(H5), C7(H7)
;
_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 0.250000 0.04085(5) 0.500000 0.02686(17) Uani 1 2 d S T P . .
O002 O 0.250000 0.40857(15) 0.500000 0.0229(3) Uani 1 2 d S T P . .
O003 O 0.31600(11) -0.05187(13) 0.43630(8) 0.0406(3) Uani 1 1 d . . . . .
C2 C 0.34724(12) 0.33121(15) 0.54892(8) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.43395(12) 0.44738(15) 0.59753(8) 0.0188(3) Uani 1 1 d . . . . .
C1 C 0.35883(13) 0.17192(16) 0.55292(9) 0.0247(3) Uani 1 1 d . . . . .
H1 H 0.431579 0.128257 0.587052 0.030 Uiso 1 1 calc R U . . .
C4 C 0.54667(13) 0.39669(17) 0.64689(8) 0.0237(3) Uani 1 1 d . . . . .
H4 H 0.571286 0.286729 0.646952 0.028 Uiso 1 1 calc R U . . .
C8 C 0.40136(13) 0.61068(16) 0.59653(8) 0.0234(3) Uani 1 1 d . . . . .
H8 H 0.325722 0.647104 0.562526 0.028 Uiso 1 1 calc R U . . .
C6 C 0.58887(14) 0.66748(19) 0.69526(9) 0.0280(3) Uani 1 1 d . . . . .
H6 H 0.640754 0.742187 0.729267 0.034 Uiso 1 1 calc R U . . .
C5 C 0.62293(14) 0.50660(19) 0.69591(9) 0.0276(3) Uani 1 1 d . . . . .
H5 H 0.698795 0.471215 0.730039 0.033 Uiso 1 1 calc R U . . .
C7 C 0.47896(15) 0.71909(17) 0.64491(9) 0.0288(3) Uani 1 1 d . . . . .
H7 H 0.456658 0.829793 0.643554 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 O003 1.4422(12) 2_556 ?
S1 O003 1.4422(12) . ?
S1 C1 1.7201(14) . ?
S1 C1 1.7201(14) 2_556 ?
O002 C2 1.3633(13) 2_556 ?
O002 C2 1.3633(13) . ?
C2 C3 1.4781(17) . ?
C2 C1 1.3341(19) . ?
C3 C4 1.3964(18) . ?
C3 C8 1.4006(19) . ?
C1 H1 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.389(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.3834(19) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(2) . ?
C6 C7 1.384(2) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?

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 S1 O003 115.19(10) 2_556 . ?
O003 S1 C1 109.36(7) 2_556 . ?
O003 S1 C1 110.45(6) 2_556 2_556 ?
O003 S1 C1 110.45(6) . . ?
O003 S1 C1 109.36(7) . 2_556 ?
C1 S1 C1 101.12(9) . 2_556 ?
C2 O002 C2 123.54(14) 2_556 . ?
O002 C2 C3 110.78(11) . . ?
C1 C2 O002 123.69(12) . . ?
C1 C2 C3 125.52(12) . . ?
C4 C3 C2 121.08(12) . . ?
C4 C3 C8 118.97(12) . . ?
C8 C3 C2 119.92(11) . . ?
S1 C1 H1 118.0 . . ?
C2 C1 S1 123.95(11) . . ?
C2 C1 H1 118.0 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.20(13) . . ?
C5 C4 H4 119.9 . . ?
C3 C8 H8 119.9 . . ?
C7 C8 C3 120.22(13) . . ?
C7 C8 H8 119.9 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C7 C6 C5 119.78(13) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.31(13) . . ?
C6 C5 H5 119.8 . . ?
C8 C7 C6 120.49(14) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 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
O002 C2 C3 C4 -175.02(10) . . . . ?
O002 C2 C3 C8 6.84(15) . . . . ?
O002 C2 C1 S1 -2.25(19) . . . . ?
O003 S1 C1 C2 -115.44(13) 2_556 . . . ?
O003 S1 C1 C2 116.79(13) . . . . ?
C2 O002 C2 C3 -177.40(10) 2_556 . . . ?
C2 O002 C2 C1 1.19(10) 2_556 . . . ?
C2 C3 C4 C5 -176.49(11) . . . . ?
C2 C3 C8 C7 177.21(12) . . . . ?
C3 C2 C1 S1 176.13(9) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C3 C8 C7 C6 -0.5(2) . . . . ?
C1 S1 C1 C2 1.08(9) 2_556 . . . ?
C1 C2 C3 C4 6.42(19) . . . . ?
C1 C2 C3 C8 -171.72(13) . . . . ?
C4 C3 C8 C7 -0.97(19) . . . . ?
C8 C3 C4 C5 1.66(19) . . . . ?
C5 C6 C7 C8 1.3(2) . . . . ?
C7 C6 C5 C4 -0.6(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 1.890
_oxdiff_exptl_absorpt_empirical_full_min 0.406
####################################################################### 
# 
# 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_k11212-myc-a(ynn9296)_auto
_database_code_depnum_ccdc_archive 'CCDC 2401404'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_audit_creation_date             2023-12-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H13 N O2 S'
_chemical_formula_sum            'C16 H13 N O2 S'
_chemical_formula_weight         283.33
_chemical_absolute_configuration ?
_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      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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.3209(4)
_cell_length_b                   11.0345(5)
_cell_length_c                   16.7334(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1351.77(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3907
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.9460
_cell_measurement_theta_min      1.9700
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0974
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8961
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_min         2.434
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  62.00   0.50   89.80    --   10.60  38.00 119.00  178
  2  ω      2.00  28.00   0.50   89.80    --  -10.90  38.00 119.00   52
  3  ω    -49.00 -18.00   0.50   89.80    --  -10.90 -38.00 -35.00   62
  4  ω     28.00 100.00   0.50   89.80    --   10.60  77.00-180.00  144
  5  ω    -15.00  34.00   0.50   89.80    --   10.60  77.00 -60.00   98
  6  ω    -20.00  64.00   0.50   89.80    --   10.60  57.00 120.00  168
  7  ω    -15.00  21.00   0.50   89.80    --   10.60  77.00-180.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0340147000
_diffrn_orient_matrix_UB_12      0.0120467000
_diffrn_orient_matrix_UB_13      0.0388236000
_diffrn_orient_matrix_UB_21      -0.0295924000
_diffrn_orient_matrix_UB_22      -0.0608945000
_diffrn_orient_matrix_UB_23      0.0031375000
_diffrn_orient_matrix_UB_31      0.0860146000
_diffrn_orient_matrix_UB_32      -0.0164577000
_diffrn_orient_matrix_UB_33      0.0165714000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.646
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                2071
_reflns_number_total             2701
_reflns_odcompleteness_completeness 99.45
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 639 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2701
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.126
_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)+(0.0252P)²+2.0642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1271
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C14)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C9) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 N1(H004), C12(H006), C16(H007), C14(H008), C15(H009), C1(H00D), C13(H00E),
 C2(H00F), C5(H00G), C8(H00H), C3(H00I), C9(H00J), C4(H00K)
;
_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 0.4368(2) 0.91476(11) 0.58313(8) 0.0221(3) Uani 1 1 d . . . . .
O002 O 0.2590(6) 0.9606(3) 0.6063(2) 0.0284(10) Uani 1 1 d . . . . .
O003 O 0.5873(6) 0.9838(3) 0.6148(2) 0.0305(10) Uani 1 1 d . . . . .
N004 N 0.4962(6) 0.6923(4) 0.4759(2) 0.0207(11) Uani 1 1 d . . . . .
H004 H 0.516365 0.629028 0.445119 0.025 Uiso 1 1 calc R U . . .
C005 C 0.5035(7) 0.5448(4) 0.5826(3) 0.0182(12) Uani 1 1 d . U . . .
C006 C 0.5940(9) 0.5162(5) 0.6529(3) 0.0239(14) Uani 1 1 d . U . . .
H006 H 0.636793 0.579206 0.686790 0.029 Uiso 1 1 calc R U . . .
C007 C 0.4337(9) 0.4515(4) 0.5351(3) 0.0256(13) Uani 1 1 d . U . . .
H007 H 0.368512 0.469716 0.487536 0.031 Uiso 1 1 calc R U . . .
C008 C 0.5562(9) 0.3037(5) 0.6269(3) 0.0324(15) Uani 1 1 d . U . . .
H008 H 0.576175 0.221609 0.641504 0.039 Uiso 1 1 calc R U . . .
C009 C 0.4604(9) 0.3318(5) 0.5581(3) 0.0301(15) Uani 1 1 d . U . . .
H009 H 0.412200 0.268281 0.526028 0.036 Uiso 1 1 calc R U . . .
C00A C 0.4785(7) 0.8036(4) 0.4399(3) 0.0198(13) Uani 1 1 d . U . . .
C00B C 0.4849(7) 0.8026(4) 0.3515(3) 0.0195(13) Uani 1 1 d . U . . .
C00C C 0.4843(8) 0.6735(4) 0.5569(3) 0.0198(13) Uani 1 1 d . U . . .
C00D C 0.3880(8) 0.7151(5) 0.3095(3) 0.0233(14) Uani 1 1 d . U . . .
H00D H 0.325604 0.652695 0.337597 0.028 Uiso 1 1 calc R U . . .
C00E C 0.6224(8) 0.3964(5) 0.6742(3) 0.0293(15) Uani 1 1 d . U . . .
H00E H 0.687979 0.377790 0.721617 0.035 Uiso 1 1 calc R U . . .
C00F C 0.3822(9) 0.7186(5) 0.2268(3) 0.0289(15) Uani 1 1 d . U . . .
H00F H 0.314179 0.659384 0.198240 0.035 Uiso 1 1 calc R U . . .
C00G C 0.5790(9) 0.8912(5) 0.3095(3) 0.0288(14) Uani 1 1 d . U . . .
H00G H 0.646180 0.951236 0.337720 0.035 Uiso 1 1 calc R U . . .
C00H C 0.4505(8) 0.9068(5) 0.4812(3) 0.0244(12) Uani 1 1 d . U . . .
H00H H 0.437530 0.979963 0.451719 0.029 Uiso 1 1 calc R U . . .
C00I C 0.4748(9) 0.8078(5) 0.1857(3) 0.0331(16) Uani 1 1 d . U . . .
H00I H 0.469250 0.810692 0.128990 0.040 Uiso 1 1 calc R U . . .
C00J C 0.4529(9) 0.7642(4) 0.6090(3) 0.0221(13) Uani 1 1 d . U . . .
H00J H 0.438577 0.743698 0.663758 0.027 Uiso 1 1 calc R U . . .
C00K C 0.5757(10) 0.8928(5) 0.2270(3) 0.0369(15) Uani 1 1 d . U . . .
H00K H 0.642971 0.952513 0.198626 0.044 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 O002 1.449(4) . ?
S1 O003 1.441(4) . ?
S1 C00H 1.712(5) . ?
S1 C00J 1.720(5) . ?
N004 H004 0.8800 . ?
N004 C00A 1.374(6) . ?
N004 C00C 1.374(6) . ?
C005 C006 1.387(7) . ?
C005 C007 1.398(7) . ?
C005 C00C 1.490(7) . ?
C006 H006 0.9500 . ?
C006 C00E 1.385(7) . ?
C007 H007 0.9500 . ?
C007 C009 1.389(7) . ?
C008 H008 0.9500 . ?
C008 C009 1.384(8) . ?
C008 C00E 1.380(8) . ?
C009 H009 0.9500 . ?
C00A C00B 1.480(7) . ?
C00A C00H 1.347(7) . ?
C00B C00D 1.389(7) . ?
C00B C00G 1.387(7) . ?
C00C C00J 1.347(7) . ?
C00D H00D 0.9500 . ?
C00D C00F 1.387(7) . ?
C00E H00E 0.9500 . ?
C00F H00F 0.9500 . ?
C00F C00I 1.379(8) . ?
C00G H00G 0.9500 . ?
C00G C00K 1.382(7) . ?
C00H H00H 0.9500 . ?
C00I H00I 0.9500 . ?
C00I C00K 1.379(8) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?

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
O002 S1 C00H 109.7(3) . . ?
O002 S1 C00J 109.3(3) . . ?
O003 S1 O002 113.8(2) . . ?
O003 S1 C00H 110.4(3) . . ?
O003 S1 C00J 111.5(3) . . ?
C00H S1 C00J 101.4(2) . . ?
C00A N004 H004 117.9 . . ?
C00A N004 C00C 124.2(4) . . ?
C00C N004 H004 117.9 . . ?
C006 C005 C007 119.3(4) . . ?
C006 C005 C00C 120.5(5) . . ?
C007 C005 C00C 120.2(5) . . ?
C005 C006 H006 119.8 . . ?
C00E C006 C005 120.5(5) . . ?
C00E C006 H006 119.8 . . ?
C005 C007 H007 120.3 . . ?
C009 C007 C005 119.5(5) . . ?
C009 C007 H007 120.3 . . ?
C009 C008 H008 120.3 . . ?
C00E C008 H008 120.3 . . ?
C00E C008 C009 119.3(5) . . ?
C007 C009 H009 119.5 . . ?
C008 C009 C007 120.9(5) . . ?
C008 C009 H009 119.5 . . ?
N004 C00A C00B 115.4(4) . . ?
C00H C00A N004 123.1(4) . . ?
C00H C00A C00B 121.5(5) . . ?
C00D C00B C00A 119.6(5) . . ?
C00G C00B C00A 121.1(5) . . ?
C00G C00B C00D 119.2(5) . . ?
N004 C00C C005 115.0(4) . . ?
C00J C00C N004 122.4(4) . . ?
C00J C00C C005 122.5(5) . . ?
C00B C00D H00D 120.0 . . ?
C00F C00D C00B 120.1(5) . . ?
C00F C00D H00D 120.0 . . ?
C006 C00E H00E 119.8 . . ?
C008 C00E C006 120.5(5) . . ?
C008 C00E H00E 119.8 . . ?
C00D C00F H00F 119.9 . . ?
C00I C00F C00D 120.2(6) . . ?
C00I C00F H00F 119.9 . . ?
C00B C00G H00G 119.8 . . ?
C00K C00G C00B 120.4(6) . . ?
C00K C00G H00G 119.8 . . ?
S1 C00H H00H 117.9 . . ?
C00A C00H S1 124.2(4) . . ?
C00A C00H H00H 117.9 . . ?
C00F C00I H00I 120.0 . . ?
C00F C00I C00K 119.9(5) . . ?
C00K C00I H00I 120.0 . . ?
S1 C00J H00J 117.7 . . ?
C00C C00J S1 124.5(4) . . ?
C00C C00J H00J 117.7 . . ?
C00G C00K H00K 119.9 . . ?
C00I C00K C00G 120.1(6) . . ?
C00I C00K H00K 119.9 . . ?

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
O002 S1 C00H C00A -119.2(5) . . . . ?
O002 S1 C00J C00C 120.8(6) . . . . ?
O003 S1 C00H C00A 114.6(5) . . . . ?
O003 S1 C00J C00C -112.5(5) . . . . ?
N004 C00A C00B C00D 44.1(7) . . . . ?
N004 C00A C00B C00G -139.0(5) . . . . ?
N004 C00A C00H S1 1.1(9) . . . . ?
N004 C00C C00J S1 -4.0(9) . . . . ?
C005 C006 C00E C008 -2.0(9) . . . . ?
C005 C007 C009 C008 -0.5(10) . . . . ?
C005 C00C C00J S1 177.8(4) . . . . ?
C006 C005 C007 C009 -1.7(9) . . . . ?
C006 C005 C00C N004 143.4(5) . . . . ?
C006 C005 C00C C00J -38.3(8) . . . . ?
C007 C005 C006 C00E 2.9(8) . . . . ?
C007 C005 C00C N004 -35.3(8) . . . . ?
C007 C005 C00C C00J 143.1(6) . . . . ?
C009 C008 C00E C006 -0.2(9) . . . . ?
C00A N004 C00C C005 178.7(5) . . . . ?
C00A N004 C00C C00J 0.3(9) . . . . ?
C00A C00B C00D C00F 175.3(5) . . . . ?
C00A C00B C00G C00K -176.6(6) . . . . ?
C00B C00A C00H S1 178.6(4) . . . . ?
C00B C00D C00F C00I 1.0(9) . . . . ?
C00B C00G C00K C00I 1.6(10) . . . . ?
C00C N004 C00A C00B -176.5(5) . . . . ?
C00C N004 C00A C00H 1.1(9) . . . . ?
C00C C005 C006 C00E -175.7(5) . . . . ?
C00C C005 C007 C009 176.9(5) . . . . ?
C00D C00B C00G C00K 0.3(9) . . . . ?
C00D C00F C00I C00K 0.9(9) . . . . ?
C00E C008 C009 C007 1.4(10) . . . . ?
C00F C00I C00K C00G -2.2(9) . . . . ?
C00G C00B C00D C00F -1.6(8) . . . . ?
C00H S1 C00J C00C 5.0(6) . . . . ?
C00H C00A C00B C00D -133.5(6) . . . . ?
C00H C00A C00B C00G 43.3(9) . . . . ?
C00J S1 C00H C00A -3.6(6) . . . . ?

_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 3.334
_oxdiff_exptl_absorpt_empirical_full_min 0.768
####################################################################### 
# 
# 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_k11212-myc-f(ynp1020)_auto
_database_code_depnum_ccdc_archive 'CCDC 2401402'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_audit_creation_date             2024-01-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H10 Br2 O3 S'
_chemical_formula_sum            'C16 H10 Br2 O3 S'
_chemical_formula_weight         442.12
_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'
Br Br -0.2901 2.4595 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.4471(3)
_cell_length_b                   10.9120(4)
_cell_length_c                   17.0111(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.652(4)
_cell_angle_gamma                90
_cell_volume                     1535.68(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7663
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      26.1880
_cell_measurement_theta_min      2.2200
_shelx_estimated_absorpt_T_max   0.410
_shelx_estimated_absorpt_T_min   0.220
_exptl_absorpt_coefficient_mu    5.423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17704
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.125
_diffrn_reflns_theta_min         2.231
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 100.00   0.50    3.90    --   10.60  19.00 120.00  358
  2  ω    -15.00 100.00   0.50    3.90    --   10.60  77.00 120.00  230
  3  ω    -79.00  36.00   0.50    3.90    --   10.60 -77.00 150.00  230
  4  ω    -79.00  41.00   0.50    3.90    --   10.60 -57.00  30.00  240
  5  ω    -17.00  86.00   0.50    3.90    --   10.60  57.00  90.00  206
  6  ω     23.00  78.00   0.50    3.90    --  -10.90  82.00  30.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0249913000
_diffrn_orient_matrix_UB_12      -0.0082335000
_diffrn_orient_matrix_UB_13      -0.0420015000
_diffrn_orient_matrix_UB_21      -0.0231676000
_diffrn_orient_matrix_UB_22      -0.0610727000
_diffrn_orient_matrix_UB_23      0.0063739000
_diffrn_orient_matrix_UB_31      -0.0787960000
_diffrn_orient_matrix_UB_32      0.0205967000
_diffrn_orient_matrix_UB_33      0.0020890000
_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              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2639
_reflns_number_total             3230
_reflns_odcompleteness_completeness 99.67
_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 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.603
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.079
_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)+(0.0332P)²+5.1047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H2), C15(H16), C1(H8), C9(H4), C3(H10), C4(H11), C2(H9), C12(H19),
 C14(H17), C13(H18)
;
_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
Br20 Br 0.08141(6) 0.74282(5) 0.72110(3) 0.03484(16) Uani 1 1 d . . . . .
Br13 Br 0.41712(6) 0.92869(5) 0.39072(3) 0.03753(16) Uani 1 1 d . . . . .
S1 S 0.60356(12) 0.65606(10) 0.59721(6) 0.0192(2) Uani 1 1 d . . . . .
O6 O 0.3271(3) 0.8307(3) 0.61844(15) 0.0162(6) Uani 1 1 d . . . . .
O24 O 0.6051(4) 0.5241(3) 0.60275(18) 0.0274(7) Uani 1 1 d . . . . .
O23 O 0.7484(3) 0.7109(3) 0.58104(18) 0.0268(7) Uani 1 1 d . . . . .
C14 C 0.3993(5) 0.8476(4) 0.7595(2) 0.0179(8) Uani 1 1 d . . . . .
C7 C 0.1932(5) 0.8351(4) 0.4837(2) 0.0157(8) Uani 1 1 d . . . . .
C2 C 0.4383(5) 0.7048(4) 0.5276(2) 0.0189(9) Uani 1 1 d . . . . .
H2 H 0.423369 0.672331 0.474821 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2115(5) 0.8998(4) 0.4153(2) 0.0194(9) Uani 1 1 d . . . . .
C1 C 0.3298(5) 0.7855(4) 0.5432(2) 0.0170(8) Uani 1 1 d . . . . .
C5 C 0.4341(5) 0.7915(4) 0.6851(2) 0.0174(9) Uani 1 1 d . . . . .
C16 C 0.2168(5) 0.8976(4) 0.8482(2) 0.0236(9) Uani 1 1 d . . . . .
H16 H 0.112485 0.893523 0.860922 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2473(5) 0.8395(4) 0.7806(2) 0.0195(9) Uani 1 1 d . . . . .
C8 C 0.0366(5) 0.8189(4) 0.4972(2) 0.0196(9) Uani 1 1 d . . . . .
H8 H 0.021536 0.776469 0.543856 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5586(5) 0.7165(4) 0.6838(2) 0.0191(9) Uani 1 1 d . . . . .
H4 H 0.626372 0.695296 0.733575 0.023 Uiso 1 1 calc R U . . .
C10 C -0.0756(5) 0.9288(4) 0.3772(3) 0.0266(10) Uani 1 1 d . . . . .
H10 H -0.166878 0.960730 0.341040 0.032 Uiso 1 1 calc R U . . .
C11 C 0.0792(6) 0.9479(4) 0.3629(3) 0.0251(10) Uani 1 1 d . . . . .
H11 H 0.093871 0.993649 0.317410 0.030 Uiso 1 1 calc R U . . .
C9 C -0.0966(5) 0.8633(4) 0.4441(3) 0.0234(9) Uani 1 1 d . . . . .
H9 H -0.202243 0.849026 0.453372 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5230(5) 0.9097(4) 0.8116(2) 0.0236(9) Uani 1 1 d . . . . .
H19 H 0.628488 0.912628 0.800104 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3399(6) 0.9615(4) 0.8970(3) 0.0301(11) Uani 1 1 d . . . . .
H17 H 0.319210 1.002280 0.943188 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4926(6) 0.9670(4) 0.8795(3) 0.0284(10) Uani 1 1 d . . . . .
H18 H 0.576584 1.010003 0.914207 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
Br20 C15 1.878(4) . ?
Br13 C12 1.893(4) . ?
S1 O24 1.442(3) . ?
S1 O23 1.437(3) . ?
S1 C2 1.722(4) . ?
S1 C4 1.725(4) . ?
O6 C1 1.376(5) . ?
O6 C5 1.368(5) . ?
C14 C5 1.488(6) . ?
C14 C15 1.404(6) . ?
C14 C19 1.401(6) . ?
C7 C12 1.396(6) . ?
C7 C1 1.475(6) . ?
C7 C8 1.399(6) . ?
C2 H2 0.9500 . ?
C2 C1 1.335(6) . ?
C12 C11 1.385(6) . ?
C5 C4 1.336(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.382(6) . ?
C16 C17 1.381(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(6) . ?
C4 H4 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.393(6) . ?
C10 C9 1.384(6) . ?
C11 H11 0.9500 . ?
C9 H9 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.383(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(7) . ?
C18 H18 0.9500 . ?

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
O24 S1 C2 110.4(2) . . ?
O24 S1 C4 109.06(19) . . ?
O23 S1 O24 115.56(19) . . ?
O23 S1 C2 110.04(19) . . ?
O23 S1 C4 110.3(2) . . ?
C2 S1 C4 100.4(2) . . ?
C5 O6 C1 121.7(3) . . ?
C15 C14 C5 122.6(4) . . ?
C19 C14 C5 119.2(4) . . ?
C19 C14 C15 118.2(4) . . ?
C12 C7 C1 123.7(4) . . ?
C12 C7 C8 117.9(4) . . ?
C8 C7 C1 118.4(4) . . ?
S1 C2 H2 117.9 . . ?
C1 C2 S1 124.1(3) . . ?
C1 C2 H2 117.9 . . ?
C7 C12 Br13 122.0(3) . . ?
C11 C12 Br13 116.9(3) . . ?
C11 C12 C7 121.1(4) . . ?
O6 C1 C7 110.4(3) . . ?
C2 C1 O6 124.2(4) . . ?
C2 C1 C7 125.4(4) . . ?
O6 C5 C14 111.4(3) . . ?
C4 C5 O6 124.7(4) . . ?
C4 C5 C14 123.8(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C15 119.2(4) . . ?
C14 C15 Br20 121.2(3) . . ?
C16 C15 Br20 117.5(3) . . ?
C16 C15 C14 121.2(4) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
S1 C4 H4 118.1 . . ?
C5 C4 S1 123.9(3) . . ?
C5 C4 H4 118.1 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(4) . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C14 C19 H19 119.8 . . ?
C18 C19 C14 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 119.9(4) . . ?
C17 C18 H18 120.0 . . ?

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
Br13 C12 C11 C10 179.4(3) . . . . ?
S1 C2 C1 O6 -6.7(6) . . . . ?
S1 C2 C1 C7 175.8(3) . . . . ?
O6 C5 C4 S1 -0.5(6) . . . . ?
O24 S1 C2 C1 125.1(4) . . . . ?
O24 S1 C4 C5 -122.7(4) . . . . ?
O23 S1 C2 C1 -106.1(4) . . . . ?
O23 S1 C4 C5 109.3(4) . . . . ?
C14 C5 C4 S1 -177.4(3) . . . . ?
C14 C19 C18 C17 0.9(7) . . . . ?
C7 C12 C11 C10 -1.8(6) . . . . ?
C7 C8 C9 C10 -2.1(6) . . . . ?
C2 S1 C4 C5 -6.7(4) . . . . ?
C12 C7 C1 O6 123.1(4) . . . . ?
C12 C7 C1 C2 -59.1(6) . . . . ?
C12 C7 C8 C9 1.1(6) . . . . ?
C1 O6 C5 C14 -176.1(3) . . . . ?
C1 O6 C5 C4 6.6(6) . . . . ?
C1 C7 C12 Br13 1.0(6) . . . . ?
C1 C7 C12 C11 -177.8(4) . . . . ?
C1 C7 C8 C9 179.8(4) . . . . ?
C5 O6 C1 C7 175.0(3) . . . . ?
C5 O6 C1 C2 -2.8(6) . . . . ?
C5 C14 C15 Br20 6.4(6) . . . . ?
C5 C14 C15 C16 -176.9(4) . . . . ?
C5 C14 C19 C18 177.4(4) . . . . ?
C16 C17 C18 C19 1.2(7) . . . . ?
C15 C14 C5 O6 54.8(5) . . . . ?
C15 C14 C5 C4 -127.9(5) . . . . ?
C15 C14 C19 C18 -3.4(6) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C8 C7 C12 Br13 179.6(3) . . . . ?
C8 C7 C12 C11 0.8(6) . . . . ?
C8 C7 C1 O6 -55.5(5) . . . . ?
C8 C7 C1 C2 122.4(5) . . . . ?
C4 S1 C2 C1 10.1(4) . . . . ?
C11 C10 C9 C8 1.1(6) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C19 C14 C5 O6 -126.0(4) . . . . ?
C19 C14 C5 C4 51.3(6) . . . . ?
C19 C14 C15 Br20 -172.8(3) . . . . ?
C19 C14 C15 C16 3.9(6) . . . . ?
C17 C16 C15 Br20 174.9(3) . . . . ?
C17 C16 C15 C14 -1.9(6) . . . . ?

_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 5.727
_oxdiff_exptl_absorpt_empirical_full_min 0.499
####################################################################### 
# 
# 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_241075lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2401403'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2024-11-08 deposited with the CCDC.	2024-12-30 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H20 O3 S'
_chemical_formula_sum            'C18 H20 O3 S'
_chemical_formula_weight         316.40
_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 0.0181 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           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                   10.49110(10)
_cell_length_b                   17.9817(2)
_cell_length_c                   17.8130(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.3990(10)
_cell_angle_gamma                90
_cell_volume                     3282.01(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10908
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.5400
_cell_measurement_theta_min      3.5210
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.853
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
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    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22177
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.100
_diffrn_reflns_theta_min         3.535
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     78.00 116.00   0.50    0.06    --   68.01  30.00 -90.00   76
  2  ω     92.00 124.00   0.50    0.06    --   83.08  30.00 -60.00   64
  3  ω     96.00 121.00   0.50    0.06    --   83.08  30.00 -30.00   50
  4  ω     64.00  90.00   0.50    0.06    --   56.11  30.00 150.00   52
  5  ω    109.00 135.00   0.50    0.06    --   83.08  30.00  90.00   52
  6  ω     60.00 122.00   0.50    0.06    --   83.08  15.00-120.00  124
  7  ω     95.00 132.00   0.50    0.06    --   83.08  30.00-120.00   74
  8  ω     40.00  82.00   0.50    0.06    --   83.08 -95.00  30.00   84
  9  ω     50.00  77.00   0.50    0.06    --   68.01 -95.00 -30.00   54
 10  ω     12.00  51.00   0.50    0.06    --   56.11 -95.00 -30.00   78
 11  ω     20.00  62.00   0.50    0.06    --   56.11-125.00-120.00   84
 12  ω     11.00  50.00   0.50    0.06    --   56.11 -95.00-180.00   78
 13  ω     38.00  63.00   0.50    0.06    --   83.08 -95.00-120.00   50
 14  ω     45.00  83.00   0.50    0.06    --   83.08 -95.00-150.00   76
 15  ω     38.00  63.00   0.50    0.06    --   83.08 -95.00   0.00   50
 16  ω     39.00  76.00   0.50    0.06    --   83.08 -95.00 120.00   74
 17  ω     59.00  91.00   0.50    0.06    --   83.08 -95.00 150.00   64
 18  ω   -125.00 -51.00   0.50    0.06    --  -77.69 -15.00 -90.00  148
 19  ω   -131.00 -85.00   0.50    0.06    --  -77.69 -30.00   0.00   92
 20  ω   -128.00 -95.00   0.50    0.06    --  -77.69 -30.00  30.00   66
 21  ω   -110.00 -82.00   0.50    0.06    --  -57.37 -30.00  90.00   56
 22  ω   -127.00 -89.00   0.50    0.06    --  -77.69 -30.00 120.00   76
 23  ω   -112.00 -86.00   0.50    0.06    --  -77.69 -30.00  60.00   52
 24  ω    -74.00 -34.00   0.50    0.06    --  -77.69 111.00-150.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0998552000
_diffrn_orient_matrix_UB_12      -0.0639725000
_diffrn_orient_matrix_UB_13      0.0162550000
_diffrn_orient_matrix_UB_21      0.0020663000
_diffrn_orient_matrix_UB_22      0.0058623000
_diffrn_orient_matrix_UB_23      0.0865371000
_diffrn_orient_matrix_UB_31      -0.1123458000
_diffrn_orient_matrix_UB_32      -0.0567074000
_diffrn_orient_matrix_UB_33      -0.0093842000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5455
_reflns_number_total             6354
_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 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.049
_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)+(0.0563P)²+2.7153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1248
_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 Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C23(H23), C24(H24), C26(H26), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C)
;
_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
S3 S 0.11521(5) 0.25701(3) 0.16279(3) 0.02146(13) Uani 1 1 d . . . . .
O6 O 0.37114(13) 0.33539(8) 0.23016(7) 0.0199(3) Uani 1 1 d . . . . .
O19 O 0.03387(14) 0.31572(9) 0.12349(9) 0.0287(4) Uani 1 1 d . . . . .
O20 O 0.05996(15) 0.18327(9) 0.16022(8) 0.0282(4) Uani 1 1 d . . . . .
C1 C 0.2630(2) 0.35135(12) 0.26470(12) 0.0223(4) Uani 1 1 d . . . . .
H1 H 0.212206 0.394459 0.238146 0.027 Uiso 1 1 calc R U . . .
C2 C 0.1737(2) 0.28277(12) 0.26095(11) 0.0212(4) Uani 1 1 d . . . . .
H2 H 0.226301 0.240653 0.288287 0.025 Uiso 1 1 calc R U . . .
C4 C 0.2615(2) 0.25276(12) 0.12702(11) 0.0220(4) Uani 1 1 d . . . . .
H4 H 0.315375 0.209879 0.151669 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3387(2) 0.32480(12) 0.14841(11) 0.0222(4) Uani 1 1 d . . . . .
H5 H 0.285332 0.367878 0.123831 0.027 Uiso 1 1 calc R U . . .
C7 C 0.3210(2) 0.37096(12) 0.34795(12) 0.0233(4) Uani 1 1 d . . . . .
C8 C 0.2711(2) 0.43026(13) 0.38252(13) 0.0307(5) Uani 1 1 d . . . . .
H8 H 0.199881 0.458290 0.354378 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3257(3) 0.44842(15) 0.45840(15) 0.0399(6) Uani 1 1 d . . . . .
H9 H 0.291266 0.488779 0.482204 0.048 Uiso 1 1 calc R U . . .
C10 C 0.4300(3) 0.40803(16) 0.49957(14) 0.0397(6) Uani 1 1 d . . . . .
H10 H 0.467897 0.421176 0.551193 0.048 Uiso 1 1 calc R U . . .
C11 C 0.4789(2) 0.34852(15) 0.46540(13) 0.0333(5) Uani 1 1 d . . . . .
H11 H 0.550092 0.320572 0.493659 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4239(2) 0.32960(13) 0.38980(12) 0.0259(5) Uani 1 1 d . . . . .
H12 H 0.456749 0.288262 0.366644 0.031 Uiso 1 1 calc R U . . .
C13 C 0.4671(2) 0.32356(13) 0.12266(12) 0.0239(5) Uani 1 1 d . . . . .
C14 C 0.5643(2) 0.27263(14) 0.15373(13) 0.0293(5) Uani 1 1 d . . . . .
H14 H 0.548844 0.236970 0.190122 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6839(2) 0.27372(15) 0.13173(14) 0.0343(6) Uani 1 1 d . . . . .
H15 H 0.750505 0.239549 0.153782 0.041 Uiso 1 1 calc R U . . .
C16 C 0.7054(2) 0.32490(14) 0.07750(14) 0.0338(6) Uani 1 1 d . . . . .
H16 H 0.786820 0.325891 0.062364 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6082(2) 0.37436(14) 0.04557(14) 0.0336(5) Uani 1 1 d . . . . .
H17 H 0.622508 0.408852 0.007827 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4894(2) 0.37393(13) 0.06844(13) 0.0281(5) Uani 1 1 d . . . . .
H18 H 0.423316 0.408491 0.046603 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2223(2) 0.23918(13) 0.04041(12) 0.0264(5) Uani 1 1 d . . . . .
H21A H 0.178214 0.190978 0.030738 0.040 Uiso 1 1 calc R U . . .
H21B H 0.300448 0.239158 0.018589 0.040 Uiso 1 1 calc R U . . .
H21C H 0.163019 0.278690 0.016364 0.040 Uiso 1 1 calc R U . . .
C22 C 0.0559(2) 0.29528(13) 0.29714(13) 0.0276(5) Uani 1 1 d . . . . .
H22A H 0.005809 0.338128 0.272729 0.041 Uiso 1 1 calc R U . . .
H22B H 0.085894 0.304826 0.352276 0.041 Uiso 1 1 calc R U . . .
H22C H 0.000333 0.250908 0.289623 0.041 Uiso 1 1 calc R U . . .
S25 S 0.65138(5) 0.57037(3) 0.19921(3) 0.02234(13) Uani 1 1 d . . . . .
O28 O 0.89668(13) 0.47797(8) 0.26092(8) 0.0202(3) Uani 1 1 d . . . . .
O41 O 0.60075(16) 0.64135(9) 0.21774(9) 0.0301(4) Uani 1 1 d . . . . .
O42 O 0.57621(16) 0.52805(9) 0.13765(9) 0.0329(4) Uani 1 1 d . . . . .
C23 C 0.8858(2) 0.51207(13) 0.18764(13) 0.0279(5) Uani 1 1 d . . . . .
H23 H 0.840321 0.477427 0.146603 0.033 Uiso 1 1 calc R U . . .
C24 C 0.8105(2) 0.58542(13) 0.18240(13) 0.0272(5) Uani 1 1 d . . . . .
H24 H 0.858353 0.619884 0.222844 0.033 Uiso 1 1 calc R U . . .
C26 C 0.6858(2) 0.51604(13) 0.28601(13) 0.0267(5) Uani 1 1 d . . . . .
H26 H 0.732298 0.548225 0.329061 0.032 Uiso 1 1 calc R U . . .
C27 C 0.7756(2) 0.45134(13) 0.27577(13) 0.0271(5) Uani 1 1 d . . . . .
H27 H 0.731009 0.419633 0.231810 0.033 Uiso 1 1 calc R U . . .
C29 C 1.0218(2) 0.52769(12) 0.17628(12) 0.0247(5) Uani 1 1 d . . . . .
C30 C 1.0582(2) 0.50047(13) 0.11078(14) 0.0310(5) Uani 1 1 d . . . . .
H30 H 1.000697 0.469290 0.075962 0.037 Uiso 1 1 calc R U . . .
C31 C 1.1805(3) 0.51944(16) 0.09666(15) 0.0405(6) Uani 1 1 d . . . . .
H31 H 1.205405 0.501457 0.051767 0.049 Uiso 1 1 calc R U . . .
C32 C 1.2640(2) 0.56363(16) 0.14701(16) 0.0426(7) Uani 1 1 d . . . . .
H32 H 1.346364 0.576740 0.136751 0.051 Uiso 1 1 calc R U . . .
C33 C 1.2291(2) 0.58915(15) 0.21254(16) 0.0400(6) Uani 1 1 d . . . . .
H33 H 1.288087 0.619003 0.248006 0.048 Uiso 1 1 calc R U . . .
C34 C 1.1078(2) 0.57144(14) 0.22705(14) 0.0331(5) Uani 1 1 d . . . . .
H34 H 1.083941 0.589568 0.272214 0.040 Uiso 1 1 calc R U . . .
C35 C 0.8074(2) 0.40461(13) 0.34799(12) 0.0250(5) Uani 1 1 d . . . . .
C36 C 0.8917(2) 0.43040(13) 0.41365(14) 0.0330(5) Uani 1 1 d . . . . .
H36 H 0.930770 0.478053 0.413663 0.040 Uiso 1 1 calc R U . . .
C37 C 0.9192(2) 0.38647(14) 0.47977(13) 0.0341(5) Uani 1 1 d . . . . .
H37 H 0.975329 0.404651 0.525161 0.041 Uiso 1 1 calc R U . . .
C38 C 0.8648(2) 0.31666(13) 0.47900(13) 0.0293(5) Uani 1 1 d . . . . .
H38 H 0.884667 0.286255 0.523601 0.035 Uiso 1 1 calc R U . . .
C39 C 0.7818(2) 0.29103(14) 0.41376(14) 0.0338(5) Uani 1 1 d . . . . .
H39 H 0.743856 0.243042 0.413522 0.041 Uiso 1 1 calc R U . . .
C40 C 0.7531(2) 0.33499(13) 0.34807(13) 0.0288(5) Uani 1 1 d . . . . .
H40 H 0.695841 0.316870 0.303085 0.035 Uiso 1 1 calc R U . . .
C43 C 0.5562(2) 0.49179(13) 0.30334(13) 0.0258(5) Uani 1 1 d . . . . .
H43A H 0.500690 0.535490 0.304256 0.039 Uiso 1 1 calc R U . . .
H43B H 0.571775 0.466999 0.353484 0.039 Uiso 1 1 calc R U . . .
H43C H 0.512496 0.457261 0.263452 0.039 Uiso 1 1 calc R U . . .
C44 C 0.7971(2) 0.62317(13) 0.10352(12) 0.0282(5) Uani 1 1 d . . . . .
H44A H 0.763973 0.587116 0.062732 0.042 Uiso 1 1 calc R U . . .
H44B H 0.882622 0.641404 0.097986 0.042 Uiso 1 1 calc R U . . .
H44C H 0.736165 0.665007 0.099625 0.042 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
S3 O19 1.4409(16) . ?
S3 O20 1.4439(16) . ?
S3 C2 1.785(2) . ?
S3 C4 1.785(2) . ?
O6 C1 1.431(2) . ?
O6 C5 1.435(2) . ?
C1 H1 1.0000 . ?
C1 C2 1.541(3) . ?
C1 C7 1.519(3) . ?
C2 H2 1.0000 . ?
C2 C22 1.528(3) . ?
C4 H4 1.0000 . ?
C4 C5 1.532(3) . ?
C4 C21 1.529(3) . ?
C5 H5 1.0000 . ?
C5 C13 1.513(3) . ?
C7 C8 1.389(3) . ?
C7 C12 1.389(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.385(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.394(3) . ?
C13 C18 1.380(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.393(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(3) . ?
C18 H18 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
S25 O41 1.4476(16) . ?
S25 O42 1.4255(16) . ?
S25 C24 1.778(2) . ?
S25 C26 1.799(2) . ?
O28 C23 1.424(2) . ?
O28 C27 1.434(2) . ?
C23 H23 1.0000 . ?
C23 C24 1.530(3) . ?
C23 C29 1.510(3) . ?
C24 H24 1.0000 . ?
C24 C44 1.540(3) . ?
C26 H26 1.0000 . ?
C26 C27 1.532(3) . ?
C26 C43 1.522(3) . ?
C27 H27 1.0000 . ?
C27 C35 1.513(3) . ?
C29 C30 1.392(3) . ?
C29 C34 1.379(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.366(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.389(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(3) . ?
C35 C40 1.376(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.378(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(3) . ?
C40 H40 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

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
O19 S3 O20 117.75(9) . . ?
O19 S3 C2 109.20(10) . . ?
O19 S3 C4 108.83(10) . . ?
O20 S3 C2 108.69(9) . . ?
O20 S3 C4 108.63(10) . . ?
C2 S3 C4 102.69(9) . . ?
C1 O6 C5 115.19(15) . . ?
O6 C1 H1 110.1 . . ?
O6 C1 C2 110.58(16) . . ?
O6 C1 C7 106.13(16) . . ?
C2 C1 H1 110.1 . . ?
C7 C1 H1 110.1 . . ?
C7 C1 C2 109.91(17) . . ?
S3 C2 H2 108.5 . . ?
C1 C2 S3 109.14(14) . . ?
C1 C2 H2 108.5 . . ?
C22 C2 S3 108.20(14) . . ?
C22 C2 C1 113.76(17) . . ?
C22 C2 H2 108.5 . . ?
S3 C4 H4 108.9 . . ?
C5 C4 S3 108.91(14) . . ?
C5 C4 H4 108.9 . . ?
C21 C4 S3 107.52(14) . . ?
C21 C4 H4 108.9 . . ?
C21 C4 C5 113.55(17) . . ?
O6 C5 C4 111.23(16) . . ?
O6 C5 H5 109.3 . . ?
O6 C5 C13 106.08(15) . . ?
C4 C5 H5 109.3 . . ?
C13 C5 C4 111.68(17) . . ?
C13 C5 H5 109.3 . . ?
C8 C7 C1 120.1(2) . . ?
C8 C7 C12 119.8(2) . . ?
C12 C7 C1 120.13(19) . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C5 120.8(2) . . ?
C18 C13 C5 119.9(2) . . ?
C18 C13 C14 119.3(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(2) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(2) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.4(2) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C4 C21 H21A 109.5 . . ?
C4 C21 H21B 109.5 . . ?
C4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O41 S25 C24 107.92(10) . . ?
O41 S25 C26 107.38(10) . . ?
O42 S25 O41 118.47(10) . . ?
O42 S25 C24 109.63(10) . . ?
O42 S25 C26 110.32(11) . . ?
C24 S25 C26 101.81(10) . . ?
C23 O28 C27 114.37(15) . . ?
O28 C23 H23 109.5 . . ?
O28 C23 C24 111.47(18) . . ?
O28 C23 C29 108.08(17) . . ?
C24 C23 H23 109.5 . . ?
C29 C23 H23 109.5 . . ?
C29 C23 C24 108.78(18) . . ?
S25 C24 H24 108.5 . . ?
C23 C24 S25 110.45(15) . . ?
C23 C24 H24 108.5 . . ?
C23 C24 C44 112.36(18) . . ?
C44 C24 S25 108.41(15) . . ?
C44 C24 H24 108.5 . . ?
S25 C26 H26 108.7 . . ?
C27 C26 S25 108.99(15) . . ?
C27 C26 H26 108.7 . . ?
C43 C26 S25 107.85(15) . . ?
C43 C26 H26 108.7 . . ?
C43 C26 C27 113.93(19) . . ?
O28 C27 C26 111.09(18) . . ?
O28 C27 H27 109.3 . . ?
O28 C27 C35 107.46(17) . . ?
C26 C27 H27 109.3 . . ?
C35 C27 C26 110.46(18) . . ?
C35 C27 H27 109.3 . . ?
C30 C29 C23 119.0(2) . . ?
C34 C29 C23 121.5(2) . . ?
C34 C29 C30 119.4(2) . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(2) . . ?
C31 C30 H30 120.3 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(2) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 120.4(2) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C27 121.1(2) . . ?
C40 C35 C27 119.4(2) . . ?
C40 C35 C36 119.5(2) . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(2) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(2) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.3(2) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 120.2(2) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C26 C43 H43A 109.5 . . ?
C26 C43 H43B 109.5 . . ?
C26 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C24 C44 H44A 109.5 . . ?
C24 C44 H44B 109.5 . . ?
C24 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

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
S3 C4 C5 O6 59.29(19) . . . . ?
S3 C4 C5 C13 177.59(14) . . . . ?
O6 C1 C2 S3 -59.36(19) . . . . ?
O6 C1 C2 C22 179.71(16) . . . . ?
O6 C1 C7 C8 137.7(2) . . . . ?
O6 C1 C7 C12 -42.5(3) . . . . ?
O6 C5 C13 C14 56.8(2) . . . . ?
O6 C5 C13 C18 -122.4(2) . . . . ?
O19 S3 C2 C1 -64.66(16) . . . . ?
O19 S3 C2 C22 59.61(17) . . . . ?
O19 S3 C4 C5 65.09(16) . . . . ?
O19 S3 C4 C21 -58.35(17) . . . . ?
O20 S3 C2 C1 165.69(14) . . . . ?
O20 S3 C2 C22 -70.05(17) . . . . ?
O20 S3 C4 C5 -165.56(13) . . . . ?
O20 S3 C4 C21 71.00(16) . . . . ?
C1 O6 C5 C4 -68.9(2) . . . . ?
C1 O6 C5 C13 169.44(17) . . . . ?
C1 C7 C8 C9 -179.2(2) . . . . ?
C1 C7 C12 C11 178.6(2) . . . . ?
C2 S3 C4 C5 -50.56(16) . . . . ?
C2 S3 C4 C21 -174.00(15) . . . . ?
C2 C1 C7 C8 -102.7(2) . . . . ?
C2 C1 C7 C12 77.1(2) . . . . ?
C4 S3 C2 C1 50.74(16) . . . . ?
C4 S3 C2 C22 175.00(15) . . . . ?
C4 C5 C13 C14 -64.5(2) . . . . ?
C4 C5 C13 C18 116.3(2) . . . . ?
C5 O6 C1 C2 68.6(2) . . . . ?
C5 O6 C1 C7 -172.25(16) . . . . ?
C5 C13 C14 C15 -177.6(2) . . . . ?
C5 C13 C18 C17 178.58(19) . . . . ?
C7 C1 C2 S3 -176.20(14) . . . . ?
C7 C1 C2 C22 62.9(2) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C8 C7 C12 C11 -1.5(3) . . . . ?
C8 C9 C10 C11 -1.0(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C7 0.9(3) . . . . ?
C12 C7 C8 C9 0.9(3) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C14 C13 C18 C17 -0.6(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C15 C16 C17 C18 1.0(3) . . . . ?
C16 C17 C18 C13 -0.7(3) . . . . ?
C18 C13 C14 C15 1.6(3) . . . . ?
C21 C4 C5 O6 179.06(17) . . . . ?
C21 C4 C5 C13 -62.6(2) . . . . ?
S25 C26 C27 O28 60.5(2) . . . . ?
S25 C26 C27 C35 179.66(15) . . . . ?
O28 C23 C24 S25 -58.6(2) . . . . ?
O28 C23 C24 C44 -179.82(17) . . . . ?
O28 C23 C29 C30 125.6(2) . . . . ?
O28 C23 C29 C34 -57.9(3) . . . . ?
O28 C27 C35 C36 48.6(3) . . . . ?
O28 C27 C35 C40 -130.5(2) . . . . ?
O41 S25 C24 C23 162.16(15) . . . . ?
O41 S25 C24 C44 -74.33(17) . . . . ?
O41 S25 C26 C27 -163.33(15) . . . . ?
O41 S25 C26 C43 72.52(17) . . . . ?
O42 S25 C24 C23 -67.51(18) . . . . ?
O42 S25 C24 C44 56.00(18) . . . . ?
O42 S25 C26 C27 66.25(17) . . . . ?
O42 S25 C26 C43 -57.91(18) . . . . ?
C23 O28 C27 C26 -69.6(2) . . . . ?
C23 O28 C27 C35 169.51(18) . . . . ?
C23 C29 C30 C31 175.1(2) . . . . ?
C23 C29 C34 C33 -175.6(2) . . . . ?
C24 S25 C26 C27 -50.07(18) . . . . ?
C24 S25 C26 C43 -174.22(16) . . . . ?
C24 C23 C29 C30 -113.3(2) . . . . ?
C24 C23 C29 C34 63.2(3) . . . . ?
C26 S25 C24 C23 49.31(18) . . . . ?
C26 S25 C24 C44 172.82(16) . . . . ?
C26 C27 C35 C36 -72.8(3) . . . . ?
C26 C27 C35 C40 108.2(2) . . . . ?
C27 O28 C23 C24 68.0(2) . . . . ?
C27 O28 C23 C29 -172.54(18) . . . . ?
C27 C35 C36 C37 179.7(2) . . . . ?
C27 C35 C40 C39 179.6(2) . . . . ?
C29 C23 C24 S25 -177.71(15) . . . . ?
C29 C23 C24 C44 61.1(2) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C29 C34 C33 0.9(3) . . . . ?
C30 C31 C32 C33 0.7(4) . . . . ?
C31 C32 C33 C34 -1.3(4) . . . . ?
C32 C33 C34 C29 0.5(4) . . . . ?
C34 C29 C30 C31 -1.5(3) . . . . ?
C35 C36 C37 C38 1.5(4) . . . . ?
C36 C35 C40 C39 0.5(3) . . . . ?
C36 C37 C38 C39 -1.2(4) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C38 C39 C40 C35 -0.2(4) . . . . ?
C40 C35 C36 C37 -1.2(4) . . . . ?
C43 C26 C27 O28 -179.01(17) . . . . ?
C43 C26 C27 C35 -59.9(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 1.166
_oxdiff_exptl_absorpt_empirical_full_min 0.912
