# Supplementary Information (SI) 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_gsk123
_audit_block_doi                 10.5517/ccdc.csd.cc2hpq75
_database_code_depnum_ccdc_archive 'CCDC 2314777'
loop_
_audit_author_name
_audit_author_address
'Fengrong Zhang'
;Yangzhou University
China
;
_audit_update_record             
;
2023-12-16 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_audit_creation_date             2023-12-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H22 O S'
_chemical_formula_sum            'C17 H22 O S'
_chemical_formula_weight         274.40
_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 0.0033 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/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                   6.4888(10)
_cell_length_b                   17.779(3)
_cell_length_c                   13.5432(19)
_cell_angle_alpha                90
_cell_angle_beta                 101.669(4)
_cell_angle_gamma                90
_cell_volume                     1530.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7089
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.535
_cell_measurement_theta_min      2.291
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1329 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.9347.
The λ/2 correction factor is Not present.
;
_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    1.191
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23519
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         2.291
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2144
_reflns_number_total             3512
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3512
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.030
_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)+(0.0727P)²+0.6262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1666
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_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 0.53675(11) 0.32828(5) 0.75426(5) 0.0685(3) Uani 1 1 d . . . . .
O1 O 1.1224(2) 0.36471(14) 0.58780(14) 0.0767(6) Uani 1 1 d . . . . .
C1 C 0.7877(4) 0.33360(15) 0.81828(17) 0.0545(6) Uani 1 1 d . . . . .
H1 H 0.829592 0.327975 0.887721 0.065 Uiso 1 1 calc R U . . .
C2 C 0.9221(4) 0.34741(15) 0.75368(18) 0.0566(7) Uani 1 1 d . . . . .
H2 H 1.067183 0.351865 0.774776 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8170(3) 0.35409(12) 0.65208(16) 0.0424(5) Uani 1 1 d . . . . .
C4 C 0.6056(4) 0.34552(14) 0.64252(18) 0.0508(6) Uani 1 1 d . . . . .
H4 H 0.509911 0.348779 0.581479 0.061 Uiso 1 1 calc R U . . .
C5 C 0.9308(3) 0.36595(14) 0.56985(17) 0.0475(6) Uani 1 1 d . . . . .
C6 C 0.8162(3) 0.37913(13) 0.46414(16) 0.0441(5) Uani 1 1 d . . . . .
C7 C 0.9285(4) 0.39123(19) 0.37630(19) 0.0665(7) Uani 1 1 d . . . . .
H7A H 1.002053 0.347939 0.356811 0.080 Uiso 1 1 calc R U . . .
H7B H 1.008138 0.437538 0.377848 0.080 Uiso 1 1 calc R U . . .
C8 C 0.6906(3) 0.39658(13) 0.32842(16) 0.0439(5) Uani 1 1 d . . . . .
C9 C 0.6692(4) 0.44496(15) 0.42147(17) 0.0604(7) Uani 1 1 d . . . . .
H9A H 0.733513 0.494409 0.425497 0.072 Uiso 1 1 calc R U . . .
H9B H 0.531561 0.445098 0.439134 0.072 Uiso 1 1 calc R U . . .
C10 C 0.6628(4) 0.32720(15) 0.39317(17) 0.0590(7) Uani 1 1 d . . . . .
H10A H 0.524745 0.320928 0.409215 0.071 Uiso 1 1 calc R U . . .
H10B H 0.721594 0.280440 0.374367 0.071 Uiso 1 1 calc R U . . .
C11 C 0.5951(4) 0.41140(13) 0.21882(16) 0.0481(6) Uani 1 1 d . . . . .
C12 C 0.6401(5) 0.34442(15) 0.15583(18) 0.0642(7) Uani 1 1 d . . . . .
H12A H 0.790552 0.341272 0.159096 0.077 Uiso 1 1 calc R U . . .
H12B H 0.596799 0.298642 0.184896 0.077 Uiso 1 1 calc R U . . .
C13 C 0.5282(6) 0.34915(18) 0.0457(2) 0.0824(10) Uani 1 1 d . . . . .
H13A H 0.584529 0.391046 0.013692 0.099 Uiso 1 1 calc R U . . .
H13B H 0.554097 0.303426 0.011099 0.099 Uiso 1 1 calc R U . . .
C14 C 0.2976(7) 0.3594(2) 0.0367(2) 0.0985(12) Uani 1 1 d . . . . .
H14A H 0.239041 0.314575 0.061165 0.118 Uiso 1 1 calc R U . . .
H14B H 0.232161 0.365632 -0.033867 0.118 Uiso 1 1 calc R U . . .
C15 C 0.2463(5) 0.4265(2) 0.0951(2) 0.0940(12) Uani 1 1 d . . . . .
H15A H 0.095436 0.428960 0.090875 0.113 Uiso 1 1 calc R U . . .
H15B H 0.289204 0.472115 0.065433 0.113 Uiso 1 1 calc R U . . .
C16 C 0.3574(4) 0.4220(2) 0.20539(19) 0.0746(9) Uani 1 1 d . . . . .
H16A H 0.299491 0.380255 0.237091 0.090 Uiso 1 1 calc R U . . .
H16B H 0.329836 0.467745 0.239482 0.090 Uiso 1 1 calc R U . . .
C17 C 0.6998(5) 0.48253(16) 0.1875(2) 0.0722(8) Uani 1 1 d . . . . .
H17A H 0.673117 0.524113 0.228347 0.108 Uiso 1 1 calc R U . . .
H17B H 0.642930 0.493381 0.117854 0.108 Uiso 1 1 calc R U . . .
H17C H 0.848788 0.474580 0.196622 0.108 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 C1 1.686(3) . ?
S1 C4 1.690(2) . ?
O1 C5 1.218(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.412(3) . ?
C3 C4 1.360(3) . ?
C3 C5 1.471(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.492(3) . ?
C6 C7 1.531(3) . ?
C6 C8 1.880(3) . ?
C6 C9 1.546(3) . ?
C6 C10 1.543(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.552(3) . ?
C8 C9 1.555(3) . ?
C8 C10 1.545(3) . ?
C8 C11 1.511(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.527(3) . ?
C11 C16 1.528(3) . ?
C11 C17 1.535(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.523(4) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.488(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.506(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.524(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C1 S1 C4 92.72(11) . . ?
S1 C1 H1 124.7 . . ?
C2 C1 S1 110.70(17) . . ?
C2 C1 H1 124.7 . . ?
C1 C2 H2 123.5 . . ?
C1 C2 C3 113.0(2) . . ?
C3 C2 H2 123.5 . . ?
C2 C3 C5 122.2(2) . . ?
C4 C3 C2 111.3(2) . . ?
C4 C3 C5 126.5(2) . . ?
S1 C4 H4 123.9 . . ?
C3 C4 S1 112.29(18) . . ?
C3 C4 H4 123.9 . . ?
O1 C5 C3 119.7(2) . . ?
O1 C5 C6 119.0(2) . . ?
C3 C5 C6 121.33(19) . . ?
C5 C6 C7 123.00(19) . . ?
C5 C6 C8 175.92(18) . . ?
C5 C6 C9 128.9(2) . . ?
C5 C6 C10 129.6(2) . . ?
C7 C6 C8 52.93(13) . . ?
C7 C6 C9 87.59(19) . . ?
C7 C6 C10 87.05(19) . . ?
C9 C6 C8 52.90(13) . . ?
C10 C6 C8 52.56(13) . . ?
C10 C6 C9 87.05(18) . . ?
C6 C7 H7A 116.0 . . ?
C6 C7 H7B 116.0 . . ?
C6 C7 C8 75.15(16) . . ?
H7A C7 H7B 113.0 . . ?
C8 C7 H7A 116.0 . . ?
C8 C7 H7B 116.0 . . ?
C7 C8 C6 51.92(13) . . ?
C7 C8 C9 86.54(18) . . ?
C9 C8 C6 52.48(13) . . ?
C10 C8 C6 52.44(13) . . ?
C10 C8 C7 86.23(19) . . ?
C10 C8 C9 86.66(18) . . ?
C11 C8 C6 178.48(19) . . ?
C11 C8 C7 126.63(19) . . ?
C11 C8 C9 127.8(2) . . ?
C11 C8 C10 128.67(19) . . ?
C6 C9 C8 74.62(16) . . ?
C6 C9 H9A 116.0 . . ?
C6 C9 H9B 116.0 . . ?
C8 C9 H9A 116.0 . . ?
C8 C9 H9B 116.0 . . ?
H9A C9 H9B 113.0 . . ?
C6 C10 C8 75.00(16) . . ?
C6 C10 H10A 116.0 . . ?
C6 C10 H10B 116.0 . . ?
C8 C10 H10A 116.0 . . ?
C8 C10 H10B 116.0 . . ?
H10A C10 H10B 113.0 . . ?
C8 C11 C12 109.02(19) . . ?
C8 C11 C16 109.98(18) . . ?
C8 C11 C17 107.4(2) . . ?
C12 C11 C16 109.4(2) . . ?
C12 C11 C17 110.0(2) . . ?
C16 C11 C17 111.0(2) . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 C11 113.4(2) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.1(3) . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C13 C14 C15 112.3(3) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
C14 C15 C16 111.2(3) . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C11 C16 H16A 109.0 . . ?
C11 C16 H16B 109.0 . . ?
C15 C16 C11 112.9(2) . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 C1 C2 C3 0.5(3) . . . . ?
O1 C5 C6 C7 0.0(4) . . . . ?
O1 C5 C6 C9 -117.3(3) . . . . ?
O1 C5 C6 C10 117.2(3) . . . . ?
C1 S1 C4 C3 1.1(2) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C1 C2 C3 C5 -177.6(2) . . . . ?
C2 C3 C4 S1 -0.9(3) . . . . ?
C2 C3 C5 O1 5.4(4) . . . . ?
C2 C3 C5 C6 -174.9(2) . . . . ?
C3 C5 C6 C7 -179.6(2) . . . . ?
C3 C5 C6 C9 63.1(3) . . . . ?
C3 C5 C6 C10 -62.4(3) . . . . ?
C4 S1 C1 C2 -0.9(2) . . . . ?
C4 C3 C5 O1 -172.1(3) . . . . ?
C4 C3 C5 C6 7.5(4) . . . . ?
C5 C3 C4 S1 176.82(19) . . . . ?
C5 C6 C7 C8 -179.7(2) . . . . ?
C5 C6 C9 C8 175.3(2) . . . . ?
C5 C6 C10 C8 -175.6(2) . . . . ?
C6 C7 C8 C9 43.30(18) . . . . ?
C6 C7 C8 C10 -43.58(18) . . . . ?
C6 C7 C8 C11 179.4(2) . . . . ?
C7 C6 C8 C9 -120.3(2) . . . . ?
C7 C6 C8 C10 119.8(2) . . . . ?
C7 C6 C9 C8 43.57(17) . . . . ?
C7 C6 C10 C8 -43.89(17) . . . . ?
C7 C8 C9 C6 -42.89(17) . . . . ?
C7 C8 C10 C6 43.19(17) . . . . ?
C7 C8 C11 C12 67.1(3) . . . . ?
C7 C8 C11 C16 -173.0(3) . . . . ?
C7 C8 C11 C17 -52.1(3) . . . . ?
C8 C11 C12 C13 173.0(2) . . . . ?
C8 C11 C16 C15 -172.2(3) . . . . ?
C9 C6 C7 C8 -43.55(17) . . . . ?
C9 C6 C8 C7 120.3(2) . . . . ?
C9 C6 C8 C10 -119.9(2) . . . . ?
C9 C6 C10 C8 43.84(16) . . . . ?
C9 C8 C10 C6 -43.56(17) . . . . ?
C9 C8 C11 C12 -174.1(2) . . . . ?
C9 C8 C11 C16 -54.1(3) . . . . ?
C9 C8 C11 C17 66.7(3) . . . . ?
C10 C6 C7 C8 43.61(17) . . . . ?
C10 C6 C8 C7 -119.8(2) . . . . ?
C10 C6 C8 C9 119.9(2) . . . . ?
C10 C6 C9 C8 -43.59(16) . . . . ?
C10 C8 C9 C6 43.53(16) . . . . ?
C10 C8 C11 C12 -52.3(3) . . . . ?
C10 C8 C11 C16 67.7(3) . . . . ?
C10 C8 C11 C17 -171.4(2) . . . . ?
C11 C8 C9 C6 -178.1(2) . . . . ?
C11 C8 C10 C6 178.7(2) . . . . ?
C11 C12 C13 C14 -54.7(4) . . . . ?
C12 C11 C16 C15 -52.5(3) . . . . ?
C12 C13 C14 C15 55.0(4) . . . . ?
C13 C14 C15 C16 -55.1(4) . . . . ?
C14 C15 C16 C11 54.3(4) . . . . ?
C16 C11 C12 C13 52.7(3) . . . . ?
C17 C11 C12 C13 -69.5(3) . . . . ?
C17 C11 C16 C15 69.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
