# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_1
_audit_block_doi                 10.5517/ccdc.csd.cc2bpkrc
_database_code_depnum_ccdc_archive 'CCDC 2165683'
loop_
_audit_author_name
_audit_author_address
'Shengqing Ye'
;Taizhou University
China
;
_audit_update_record             
;
2022-04-11 deposited with the CCDC.	2022-07-04 downloaded from the CCDC.
;
_audit_creation_date             2022-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H24 O4 S'
_chemical_formula_sum            'C21 H24 O4 S'
_chemical_formula_weight         372.46
_chemical_absolute_configuration RM
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.826(2)
_cell_length_b                   7.8223(13)
_cell_length_c                   12.199(2)
_cell_angle_alpha                90
_cell_angle_beta                 118.99
_cell_angle_gamma                90
_cell_volume                     987.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3618
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.23
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6680
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0981 before and 0.0238 after correction.
The Ratio of minimum to maximum transmission is 0.8959.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5020
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.265
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.723
_reflns_Friedel_fraction_full    0.845
_reflns_Friedel_fraction_max     0.845
_reflns_number_gt                3059
_reflns_number_total             3237
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 
;
 Flack x determined using 1251 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         3237
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0301
_refine_ls_restrained_S_all      1.009
_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)+(0.0566P)²+0.0828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0830
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C4(H4A,H4B), C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C19(H19), C16(H16), C8(H8), C12(H12), C17(H17), C11(H11), C9(H9),
 C10(H10)
2.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C)
;
_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 0.51885(5) 0.65698(9) 0.67219(5) 0.03693(17) Uani 1 1 d . . . . .
O2 O 0.58980(17) 0.5385(3) 0.63883(18) 0.0514(5) Uani 1 1 d . . . . .
O1 O 0.5498(2) 0.8358(3) 0.67483(19) 0.0597(6) Uani 1 1 d . . . . .
O4 O 0.0850(3) 0.7061(4) -0.17418(18) 0.0821(9) Uani 1 1 d . . . . .
C13 C 0.3354(2) 0.6589(4) 0.43144(19) 0.0368(5) Uani 1 1 d . . . . .
H13A H 0.3977 0.7439 0.4370 0.044 Uiso 1 1 calc R . . . .
H13B H 0.3569 0.5519 0.4056 0.044 Uiso 1 1 calc R . . . .
C7 C 0.2912(2) 0.4698(3) 0.5791(2) 0.0372(5) Uani 1 1 d . . . . .
O3 O 0.1233(2) 0.7607(5) 0.3625(2) 0.0875(9) Uani 1 1 d . . . . .
C6 C 0.3471(2) 0.6353(3) 0.5617(2) 0.0353(5) Uani 1 1 d . . . . .
H6 H 0.3016 0.7302 0.5759 0.042 Uiso 1 1 calc R . . . .
C15 C 0.1719(2) 0.7124(3) 0.1988(2) 0.0396(6) Uani 1 1 d . . . . .
C20 C 0.2564(2) 0.6458(4) 0.1614(2) 0.0471(6) Uani 1 1 d . . . . .
H20 H 0.3355 0.6013 0.2209 0.057 Uiso 1 1 calc R . . . .
C19 C 0.2238(3) 0.6451(5) 0.0361(2) 0.0569(7) Uani 1 1 d . . . . .
H19 H 0.2808 0.5991 0.0118 0.068 Uiso 1 1 calc R . . . .
C16 C 0.0551(3) 0.7815(4) 0.1080(3) 0.0528(7) Uani 1 1 d . . . . .
H16 H -0.0020 0.8280 0.1320 0.063 Uiso 1 1 calc R . . . .
C8 C 0.1981(3) 0.4733(5) 0.6168(3) 0.0592(8) Uani 1 1 d . . . . .
H8 H 0.1696 0.5773 0.6313 0.071 Uiso 1 1 calc R . . . .
C14 C 0.2022(3) 0.7139(4) 0.3333(3) 0.0442(6) Uani 1 1 d . . . . .
C5 C 0.5433(3) 0.5971(4) 0.8232(2) 0.0421(6) Uani 1 1 d . . . . .
H5 H 0.5159 0.4783 0.8206 0.050 Uiso 1 1 calc R . . . .
C12 C 0.3310(3) 0.3119(4) 0.5579(3) 0.0497(7) Uani 1 1 d . . . . .
H12 H 0.3927 0.3074 0.5315 0.060 Uiso 1 1 calc R . . . .
C4 C 0.4757(3) 0.7106(5) 0.8757(3) 0.0655(10) Uani 1 1 d . . . . .
H4A H 0.3929 0.6624 0.8579 0.079 Uiso 1 1 calc R . . . .
H4B H 0.4619 0.8247 0.8404 0.079 Uiso 1 1 calc R . . . .
C18 C 0.1064(3) 0.7129(4) -0.0537(2) 0.0526(7) Uani 1 1 d . . . . .
C1 C 0.6889(3) 0.6130(5) 0.9188(3) 0.0585(9) Uani 1 1 d . . . . .
H1A H 0.7366 0.5144 0.9152 0.070 Uiso 1 1 calc R . . . .
H1B H 0.7256 0.7157 0.9041 0.070 Uiso 1 1 calc R . . . .
C17 C 0.0226(3) 0.7821(4) -0.0176(3) 0.0576(8) Uani 1 1 d . . . . .
H17 H -0.0555 0.8290 -0.0771 0.069 Uiso 1 1 calc R . . . .
C3 C 0.5691(4) 0.7144(6) 1.0177(3) 0.0799(12) Uani 1 1 d . . . . .
H3A H 0.5892 0.8317 1.0465 0.096 Uiso 1 1 calc R . . . .
H3B H 0.5298 0.6594 1.0621 0.096 Uiso 1 1 calc R . . . .
C11 C 0.2808(4) 0.1620(6) 0.5754(3) 0.0737(9) Uani 1 1 d . . . . .
H11 H 0.3092 0.0573 0.5618 0.088 Uiso 1 1 calc R . . . .
C9 C 0.1475(4) 0.3214(8) 0.6330(3) 0.0850(14) Uani 1 1 d . . . . .
H9 H 0.0847 0.3248 0.6579 0.102 Uiso 1 1 calc R . . . .
C2 C 0.6896(4) 0.6220(8) 1.0421(3) 0.0902(15) Uani 1 1 d . . . . .
H2A H 0.6905 0.5080 1.0737 0.108 Uiso 1 1 calc R . . . .
H2B H 0.7653 0.6833 1.1033 0.108 Uiso 1 1 calc R . . . .
C10 C 0.1881(4) 0.1676(8) 0.6132(3) 0.0929(15) Uani 1 1 d . . . . .
H10 H 0.1536 0.0668 0.6249 0.111 Uiso 1 1 calc R . . . .
C21 C -0.0376(5) 0.7676(9) -0.2712(3) 0.129(2) Uani 1 1 d . . . . .
H21A H -0.0458 0.7419 -0.3517 0.193 Uiso 1 1 calc GR . . . .
H21B H -0.0426 0.8890 -0.2630 0.193 Uiso 1 1 calc GR . . . .
H21C H -0.1062 0.7129 -0.2637 0.193 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 O2 1.4351(19) . ?
S1 O1 1.442(2) . ?
S1 C6 1.821(2) . ?
S1 C5 1.783(2) . ?
O4 C18 1.366(3) . ?
O4 C21 1.439(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C6 1.538(3) . ?
C13 C14 1.507(3) . ?
C7 C6 1.514(3) . ?
C7 C8 1.384(4) . ?
C7 C12 1.389(4) . ?
O3 C14 1.207(3) . ?
C6 H6 0.9800 . ?
C15 C20 1.386(4) . ?
C15 C16 1.394(4) . ?
C15 C14 1.500(3) . ?
C20 H20 0.9300 . ?
C20 C19 1.383(4) . ?
C19 H19 0.9300 . ?
C19 C18 1.391(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.387(6) . ?
C5 H5 0.9800 . ?
C5 C4 1.529(4) . ?
C5 C1 1.547(4) . ?
C12 H12 0.9300 . ?
C12 C11 1.377(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.538(5) . ?
C18 C17 1.376(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.501(5) . ?
C17 H17 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C2 1.494(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.380(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.360(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C10 H10 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
O2 S1 O1 117.12(14) . . ?
O2 S1 C6 108.99(11) . . ?
O2 S1 C5 107.38(13) . . ?
O1 S1 C6 106.66(13) . . ?
O1 S1 C5 108.62(13) . . ?
C5 S1 C6 107.73(12) . . ?
C18 O4 C21 117.4(3) . . ?
H13A C13 H13B 107.8 . . ?
C6 C13 H13A 109.0 . . ?
C6 C13 H13B 109.0 . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C14 C13 C6 113.02(18) . . ?
C8 C7 C6 120.1(3) . . ?
C8 C7 C12 118.4(3) . . ?
C12 C7 C6 121.6(2) . . ?
S1 C6 H6 108.0 . . ?
C13 C6 S1 105.25(15) . . ?
C13 C6 H6 108.0 . . ?
C7 C6 S1 112.46(16) . . ?
C7 C6 C13 114.9(2) . . ?
C7 C6 H6 108.0 . . ?
C20 C15 C16 118.6(2) . . ?
C20 C15 C14 122.3(2) . . ?
C16 C15 C14 119.1(2) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C20 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.9(4) . . ?
C9 C8 H8 120.1 . . ?
O3 C14 C13 120.8(2) . . ?
O3 C14 C15 121.1(2) . . ?
C15 C14 C13 118.1(2) . . ?
S1 C5 H5 109.3 . . ?
C4 C5 S1 115.1(2) . . ?
C4 C5 H5 109.3 . . ?
C4 C5 C1 104.7(2) . . ?
C1 C5 S1 108.80(19) . . ?
C1 C5 H5 109.3 . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C5 C4 H4A 110.9 . . ?
C5 C4 H4B 110.9 . . ?
C5 C4 C3 104.3(3) . . ?
H4A C4 H4B 108.9 . . ?
C3 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
O4 C18 C19 115.3(3) . . ?
O4 C18 C17 125.0(3) . . ?
C17 C18 C19 119.7(2) . . ?
C5 C1 H1A 111.2 . . ?
C5 C1 H1B 111.2 . . ?
H1A C1 H1B 109.1 . . ?
C2 C1 C5 102.9(3) . . ?
C2 C1 H1A 111.2 . . ?
C2 C1 H1B 111.2 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
C2 C3 C4 108.1(3) . . ?
C2 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
C12 C11 H11 120.1 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
C3 C2 C1 106.3(3) . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
C11 C10 H10 120.2 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 H10 120.2 . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 C5 C4 C3 -145.3(2) . . . . ?
S1 C5 C1 C2 160.5(3) . . . . ?
O2 S1 C6 C13 -54.6(2) . . . . ?
O2 S1 C6 C7 71.18(19) . . . . ?
O2 S1 C5 C4 179.4(2) . . . . ?
O2 S1 C5 C1 62.3(2) . . . . ?
O1 S1 C6 C13 72.8(2) . . . . ?
O1 S1 C6 C7 -161.50(17) . . . . ?
O1 S1 C5 C4 51.9(3) . . . . ?
O1 S1 C5 C1 -65.3(2) . . . . ?
O4 C18 C17 C16 180.0(3) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C7 C12 C11 C10 0.8(5) . . . . ?
C6 S1 C5 C4 -63.3(2) . . . . ?
C6 S1 C5 C1 179.56(19) . . . . ?
C6 C13 C14 O3 11.6(4) . . . . ?
C6 C13 C14 C15 -169.8(2) . . . . ?
C6 C7 C8 C9 -179.8(3) . . . . ?
C6 C7 C12 C11 179.2(3) . . . . ?
C15 C20 C19 C18 0.7(6) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C20 C15 C16 C17 0.9(5) . . . . ?
C20 C15 C14 C13 7.0(4) . . . . ?
C20 C15 C14 O3 -174.4(3) . . . . ?
C20 C19 C18 O4 179.7(3) . . . . ?
C20 C19 C18 C17 0.5(6) . . . . ?
C19 C18 C17 C16 -0.9(5) . . . . ?
C16 C15 C20 C19 -1.3(5) . . . . ?
C16 C15 C14 C13 -172.5(3) . . . . ?
C16 C15 C14 O3 6.1(5) . . . . ?
C8 C7 C6 S1 115.3(2) . . . . ?
C8 C7 C6 C13 -124.4(3) . . . . ?
C8 C7 C12 C11 -0.8(4) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C14 C13 C6 S1 -157.4(2) . . . . ?
C14 C13 C6 C7 78.4(3) . . . . ?
C14 C15 C20 C19 179.2(3) . . . . ?
C14 C15 C16 C17 -179.6(3) . . . . ?
C5 S1 C6 C13 -170.77(19) . . . . ?
C5 S1 C6 C7 -45.0(2) . . . . ?
C5 C4 C3 C2 5.4(4) . . . . ?
C5 C1 C2 C3 -33.6(4) . . . . ?
C12 C7 C6 S1 -64.7(3) . . . . ?
C12 C7 C6 C13 55.6(3) . . . . ?
C12 C7 C8 C9 0.2(4) . . . . ?
C12 C11 C10 C9 -0.1(6) . . . . ?
C4 C5 C1 C2 36.9(4) . . . . ?
C4 C3 C2 C1 17.9(5) . . . . ?
C1 C5 C4 C3 -25.9(3) . . . . ?
C21 O4 C18 C19 177.3(4) . . . . ?
C21 O4 C18 C17 -3.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
