# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_k10912-myc-f
_database_code_depnum_ccdc_archive 'CCDC 2279173'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2024-01-05 downloaded from the CCDC.
;
_audit_creation_date             2020-12-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H18 O4 S'
_chemical_formula_sum            'C19 H18 O4 S'
_chemical_formula_weight         342.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C19 H19 O5 S1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.5325(5)
_cell_length_b                   5.5611(2)
_cell_length_c                   19.0631(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.600(4)
_cell_angle_gamma                90
_cell_volume                     1640.58(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8699
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.6650
_cell_measurement_theta_min      2.2260
_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  0.45702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.56a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15178
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.025
_diffrn_reflns_theta_min         2.197
_diffrn_ambient_temperature      113(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 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     51.00  77.00   0.50   12.54    --   10.60  32.00 -13.00   52
  2  ω    -38.00 -13.00   0.50   12.54    --   10.60 -32.00-172.00   50
  3  ω    -60.00 -34.00   0.50   12.54    --  -10.90 -32.00-172.00   52
  4  ω     11.00  49.00   0.50   12.54    --  -10.90  32.00 -13.00   76
  5  ω     -3.00  49.00   0.50   12.54    --   10.60  82.00  30.00  104
  6  ω     55.00  85.00   0.50   12.54    --   10.60  82.00  30.00   60
  7  ω    -20.00 100.00   0.50   12.54    --   10.60  57.00 120.00  240
  8  ω    -79.00  41.00   0.50   12.54    --   10.60 -57.00-150.00  240
  9  ω    -22.00   3.00   0.50   12.54    --   10.60  38.00 -60.00   50
 10  ω     53.00  99.00   0.50   12.54    --   10.60  38.00 -60.00   92
 11  ω     -4.00  21.00   0.50   12.54    --   10.60  77.00  60.00   50
 12  ω     27.00  52.00   0.50   12.54    --   10.60  77.00  60.00   50
 13  ω     51.00  77.00   0.50   12.54    --   10.60  57.00  90.00   52
;
_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      0.0414665000
_diffrn_orient_matrix_UB_12      0.0028532000
_diffrn_orient_matrix_UB_13      0.0285011000
_diffrn_orient_matrix_UB_21      0.0174121000
_diffrn_orient_matrix_UB_22      0.0520662000
_diffrn_orient_matrix_UB_23      -0.0255503000
_diffrn_orient_matrix_UB_31      -0.0088146000
_diffrn_orient_matrix_UB_32      0.1164415000
_diffrn_orient_matrix_UB_33      0.0107338000
_diffrn_oxdiff_digest_frames     
;
0188a6239219f339783e29e3285916f24c0002585b3
;
_diffrn_oxdiff_digest_hkl        
;
013df897620ed6745bce4edcfac08eb71fcfd0
;
_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                2736
_reflns_number_total             3403
_reflns_odcompleteness_completeness 99.41
_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 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.56a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3403
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0390
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+0.5776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1031
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14), C15(H15), C17(H17),
 C18(H18)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_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 0.73423(3) 0.38671(8) 0.28030(2) 0.03591(15) Uani 1 1 d . . . . .
O1 O 1.04627(7) 0.2107(2) 0.36280(6) 0.0299(3) Uani 1 1 d . . . . .
O2 O 0.90534(7) 0.0837(2) 0.51914(6) 0.0322(3) Uani 1 1 d . . . . .
H2 H 0.911137 -0.012126 0.553261 0.048 Uiso 1 1 calc GR . . . .
O3 O 0.76447(8) 0.1414(2) 0.28857(7) 0.0442(3) Uani 1 1 d . . . . .
O4 O 0.70133(9) 0.4894(3) 0.20612(6) 0.0535(4) Uani 1 1 d . . . . .
C1 C 0.98128(10) 0.3327(3) 0.35562(9) 0.0256(3) Uani 1 1 d . . . . .
C2 C 0.93388(12) 0.4540(3) 0.28296(9) 0.0378(4) Uani 1 1 d . . . . .
H2A H 0.897822 0.337081 0.248084 0.045 Uiso 1 1 calc R . . . .
H2B H 0.975208 0.516122 0.261893 0.045 Uiso 1 1 calc R . . . .
C3 C 0.87756(12) 0.6595(3) 0.29226(10) 0.0399(4) Uani 1 1 d . . . . .
H3A H 0.840864 0.715575 0.243197 0.048 Uiso 1 1 calc R . . . .
H3B H 0.914214 0.792138 0.317805 0.048 Uiso 1 1 calc R . . . .
C4 C 0.82093(11) 0.5821(3) 0.33705(9) 0.0290(4) Uani 1 1 d . . . . .
H4 H 0.794540 0.727027 0.348925 0.035 Uiso 1 1 calc R . . . .
C5 C 0.87209(10) 0.4592(3) 0.41035(8) 0.0245(3) Uani 1 1 d . . . . .
C6 C 0.94792(10) 0.3519(3) 0.41667(8) 0.0246(3) Uani 1 1 d . . . . .
H6 H 0.980674 0.286411 0.462827 0.029 Uiso 1 1 calc R . . . .
C7 C 0.83606(9) 0.4553(3) 0.47120(8) 0.0245(3) Uani 1 1 d . . . . .
C8 C 0.78199(10) 0.6404(3) 0.47899(9) 0.0296(4) Uani 1 1 d . . . . .
H8 H 0.768872 0.766625 0.444805 0.036 Uiso 1 1 calc R . . . .
C9 C 0.74761(10) 0.6428(3) 0.53515(9) 0.0347(4) Uani 1 1 d . . . . .
H9 H 0.712843 0.769830 0.539039 0.042 Uiso 1 1 calc R . . . .
C10 C 0.76529(10) 0.4543(3) 0.58573(10) 0.0348(4) Uani 1 1 d . . . . .
H10 H 0.742025 0.453642 0.623615 0.042 Uiso 1 1 calc R . . . .
C11 C 0.81731(10) 0.2678(3) 0.57995(9) 0.0300(4) Uani 1 1 d . . . . .
H11 H 0.828274 0.140673 0.613703 0.036 Uiso 1 1 calc R . . . .
C12 C 0.85382(9) 0.2668(3) 0.52421(8) 0.0254(3) Uani 1 1 d . . . . .
C13 C 0.65220(11) 0.4084(3) 0.31888(9) 0.0331(4) Uani 1 1 d . . . . .
C14 C 0.59688(11) 0.6056(3) 0.30143(10) 0.0389(4) Uani 1 1 d . . . . .
H14 H 0.604722 0.728919 0.271485 0.047 Uiso 1 1 calc R . . . .
C15 C 0.53045(12) 0.6161(4) 0.32900(11) 0.0452(5) Uani 1 1 d . . . . .
H15 H 0.493654 0.748289 0.317480 0.054 Uiso 1 1 calc R . . . .
C16 C 0.51695(12) 0.4349(4) 0.37347(11) 0.0478(5) Uani 1 1 d . . . . .
C17 C 0.57424(12) 0.2419(4) 0.39188(11) 0.0479(5) Uani 1 1 d . . . . .
H17 H 0.567185 0.120962 0.422939 0.057 Uiso 1 1 calc R . . . .
C18 C 0.64159(11) 0.2268(3) 0.36475(10) 0.0401(4) Uani 1 1 d . . . . .
H18 H 0.679233 0.096491 0.377145 0.048 Uiso 1 1 calc R . . . .
C19 C 0.44035(13) 0.4422(5) 0.39905(14) 0.0707(8) Uani 1 1 d . . . . .
H19A H 0.427606 0.606076 0.407090 0.106 Uiso 1 1 calc GR . . . .
H19B H 0.453563 0.353684 0.444971 0.106 Uiso 1 1 calc GR . . . .
H19C H 0.391160 0.371338 0.361355 0.106 Uiso 1 1 calc GR . . . .


_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 O3 1.4422(13) . ?
S1 O4 1.4424(13) . ?
S1 C4 1.8206(17) . ?
S1 C13 1.7596(19) . ?
O1 C1 1.2369(18) . ?
O2 H2 0.8200 . ?
O2 C12 1.3525(18) . ?
C1 C2 1.491(2) . ?
C1 C6 1.457(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.523(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.534(2) . ?
C4 H4 0.9800 . ?
C4 C5 1.518(2) . ?
C5 C6 1.355(2) . ?
C5 C7 1.479(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(2) . ?
C7 C12 1.413(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.376(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(2) . ?
C13 C14 1.391(2) . ?
C13 C18 1.387(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.375(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(3) . ?
C16 C17 1.392(3) . ?
C16 C19 1.509(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.386(3) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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
O3 S1 O4 118.57(8) . . ?
O3 S1 C4 109.24(8) . . ?
O3 S1 C13 107.92(8) . . ?
O4 S1 C4 107.02(8) . . ?
O4 S1 C13 107.60(8) . . ?
C13 S1 C4 105.79(8) . . ?
C12 O2 H2 109.5 . . ?
O1 C1 C2 120.20(14) . . ?
O1 C1 C6 120.67(14) . . ?
C6 C1 C2 119.08(14) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 C3 111.97(14) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C2 C3 C4 111.84(14) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
S1 C4 H4 107.9 . . ?
C3 C4 S1 110.11(12) . . ?
C3 C4 H4 107.9 . . ?
C5 C4 S1 110.21(11) . . ?
C5 C4 C3 112.78(13) . . ?
C5 C4 H4 107.9 . . ?
C6 C5 C4 118.59(14) . . ?
C6 C5 C7 122.62(14) . . ?
C7 C5 C4 118.76(13) . . ?
C1 C6 H6 118.0 . . ?
C5 C6 C1 124.05(14) . . ?
C5 C6 H6 118.0 . . ?
C8 C7 C5 121.24(14) . . ?
C8 C7 C12 116.60(14) . . ?
C12 C7 C5 122.16(14) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 C7 122.75(16) . . ?
C9 C8 H8 118.6 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.37(16) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.97(15) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.96(16) . . ?
C12 C11 H11 119.5 . . ?
O2 C12 C7 119.01(13) . . ?
O2 C12 C11 120.66(14) . . ?
C11 C12 C7 120.33(14) . . ?
C14 C13 S1 119.51(15) . . ?
C18 C13 S1 120.04(13) . . ?
C18 C13 C14 120.42(18) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.21(19) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 119.1 . . ?
C14 C15 C16 121.71(18) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 118.26(19) . . ?
C15 C16 C19 120.8(2) . . ?
C17 C16 C19 120.9(2) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H17 119.4 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.21(18) . . ?
C17 C18 H18 120.4 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
S1 C4 C5 C6 99.41(15) . . . . ?
S1 C4 C5 C7 -78.83(16) . . . . ?
S1 C13 C14 C15 177.05(13) . . . . ?
S1 C13 C18 C17 -177.13(13) . . . . ?
O1 C1 C2 C3 -159.99(16) . . . . ?
O1 C1 C6 C5 -172.33(15) . . . . ?
O3 S1 C4 C3 87.21(13) . . . . ?
O3 S1 C4 C5 -37.83(13) . . . . ?
O3 S1 C13 C14 -163.40(13) . . . . ?
O3 S1 C13 C18 14.94(16) . . . . ?
O4 S1 C4 C3 -42.33(13) . . . . ?
O4 S1 C4 C5 -167.37(11) . . . . ?
O4 S1 C13 C14 -34.36(16) . . . . ?
O4 S1 C13 C18 143.98(14) . . . . ?
C1 C2 C3 C4 -49.5(2) . . . . ?
C2 C1 C6 C5 5.1(2) . . . . ?
C2 C3 C4 S1 -72.69(16) . . . . ?
C2 C3 C4 C5 50.9(2) . . . . ?
C3 C4 C5 C6 -24.1(2) . . . . ?
C3 C4 C5 C7 157.67(14) . . . . ?
C4 S1 C13 C14 79.77(14) . . . . ?
C4 S1 C13 C18 -101.89(14) . . . . ?
C4 C5 C6 C1 -4.2(2) . . . . ?
C4 C5 C7 C8 -29.7(2) . . . . ?
C4 C5 C7 C12 150.27(15) . . . . ?
C5 C7 C8 C9 -179.76(15) . . . . ?
C5 C7 C12 O2 -0.1(2) . . . . ?
C5 C7 C12 C11 -178.88(14) . . . . ?
C6 C1 C2 C3 22.6(2) . . . . ?
C6 C5 C7 C8 152.17(15) . . . . ?
C6 C5 C7 C12 -27.9(2) . . . . ?
C7 C5 C6 C1 173.98(14) . . . . ?
C7 C8 C9 C10 -1.1(3) . . . . ?
C8 C7 C12 O2 179.83(13) . . . . ?
C8 C7 C12 C11 1.0(2) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C10 C11 C12 O2 179.57(14) . . . . ?
C10 C11 C12 C7 -1.7(2) . . . . ?
C12 C7 C8 C9 0.3(2) . . . . ?
C13 S1 C4 C3 -156.86(11) . . . . ?
C13 S1 C4 C5 78.10(12) . . . . ?
C13 C14 C15 C16 -0.3(3) . . . . ?
C14 C13 C18 C17 1.2(3) . . . . ?
C14 C15 C16 C17 1.8(3) . . . . ?
C14 C15 C16 C19 -176.06(17) . . . . ?
C15 C16 C17 C18 -1.9(3) . . . . ?
C16 C17 C18 C13 0.4(3) . . . . ?
C18 C13 C14 C15 -1.3(3) . . . . ?
C19 C16 C17 C18 175.97(18) . . . . ?

_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 1.476
_oxdiff_exptl_absorpt_empirical_full_min 0.677
