# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
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data_210719b
_database_code_depnum_ccdc_archive 'CCDC 2145528'
loop_
_audit_author_name
_audit_author_address
'Yi-Long Zhu'
;Nanjing Tech University
China
;
_audit_update_record             
;
2022-01-30 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_audit_creation_date             2021-07-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C23 H19 N O3 S'
_chemical_formula_sum            'C23 H19 N O3 S'
_chemical_formula_weight         389.45
_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      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                   9.0023(9)
_cell_length_b                   12.4729(13)
_cell_length_c                   16.0823(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.973(2)
_cell_angle_gamma                90
_cell_volume                     1805.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2431
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.535
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_T_max  0.9640
_exptl_absorpt_correction_T_min  0.9170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8513
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.066
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2188
_reflns_number_total             3184
_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       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.039
_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)+(0.0794P)²+0.4702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1562
_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:
 C10(H10A,H10B)
2.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
N1 N 0.7348(3) 0.0311(2) 0.39471(15) 0.0339(6) Uani 1 1 d . . . . .
O1 O 0.9840(3) 0.01876(19) 0.39560(14) 0.0512(7) Uani 1 1 d . . . . .
O2 O 0.7034(3) 0.37144(16) 0.57890(14) 0.0504(7) Uani 1 1 d . . . . .
O3 O 0.9409(3) 0.28413(19) 0.61243(14) 0.0522(7) Uani 1 1 d . . . . .
S1 S 0.78479(9) 0.27724(6) 0.59908(5) 0.0378(3) Uani 1 1 d . . . . .
C1 C 0.8727(4) 0.0596(3) 0.42334(19) 0.0369(8) Uani 1 1 d . . . . .
C2 C 0.8773(3) 0.1370(2) 0.48824(18) 0.0358(8) Uani 1 1 d . . . . .
H2 H 0.969217 0.156261 0.510937 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7564(3) 0.1827(2) 0.51776(17) 0.0298(7) Uani 1 1 d . . . . .
C4 C 0.6128(3) 0.1576(2) 0.48356(17) 0.0301(7) Uani 1 1 d . . . . .
C5 C 0.6055(3) 0.0812(2) 0.42026(18) 0.0313(7) Uani 1 1 d . . . . .
C6 C 0.4708(4) 0.0582(3) 0.3827(2) 0.0433(8) Uani 1 1 d . . . . .
H6 H 0.466043 0.008944 0.339375 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3445(4) 0.1070(3) 0.4084(2) 0.0488(9) Uani 1 1 d . . . . .
H7 H 0.254093 0.089878 0.382957 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3487(4) 0.1809(3) 0.4712(2) 0.0451(9) Uani 1 1 d . . . . .
H8 H 0.261784 0.213770 0.488414 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4810(4) 0.2058(2) 0.50817(19) 0.0378(8) Uani 1 1 d . . . . .
H9 H 0.483683 0.256204 0.550816 0.045 Uiso 1 1 calc R U . . .
C10 C 0.7334(4) -0.0570(2) 0.33565(19) 0.0427(8) Uani 1 1 d . . . . .
H10A H 0.635528 -0.089611 0.335016 0.051 Uiso 1 1 calc R U . . .
H10B H 0.804008 -0.110916 0.354454 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7706(3) -0.0246(2) 0.24907(18) 0.0343(7) Uani 1 1 d . . . . .
C12 C 0.7232(4) 0.0700(3) 0.2146(2) 0.0431(8) Uani 1 1 d . . . . .
H12 H 0.666400 0.117090 0.245620 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7591(4) 0.0955(3) 0.1345(2) 0.0477(9) Uani 1 1 d . . . . .
H13 H 0.726625 0.160052 0.111620 0.057 Uiso 1 1 calc R U . . .
C14 C 0.8408(4) 0.0282(3) 0.0886(2) 0.0505(9) Uani 1 1 d . . . . .
H14 H 0.864659 0.045987 0.034244 0.061 Uiso 1 1 calc R U . . .
C15 C 0.8879(4) -0.0653(3) 0.1218(2) 0.0566(10) Uani 1 1 d . . . . .
H15 H 0.944240 -0.111945 0.090067 0.068 Uiso 1 1 calc R U . . .
C16 C 0.8539(4) -0.0923(3) 0.2017(2) 0.0480(9) Uani 1 1 d . . . . .
H16 H 0.887490 -0.156871 0.223871 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7085(3) 0.2197(2) 0.68697(18) 0.0319(7) Uani 1 1 d . . . . .
C18 C 0.5885(4) 0.2664(2) 0.72335(19) 0.0394(8) Uani 1 1 d . . . . .
H18 H 0.543704 0.326503 0.699532 0.047 Uiso 1 1 calc R U . . .
C19 C 0.5353(4) 0.2237(3) 0.7951(2) 0.0430(8) Uani 1 1 d . . . . .
H19 H 0.452948 0.254854 0.819555 0.052 Uiso 1 1 calc R U . . .
C20 C 0.6002(4) 0.1360(2) 0.83205(18) 0.0365(8) Uani 1 1 d . . . . .
C21 C 0.7210(4) 0.0899(3) 0.7940(2) 0.0403(8) Uani 1 1 d . . . . .
H21 H 0.766083 0.029973 0.817800 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7748(4) 0.1313(2) 0.72221(19) 0.0379(8) Uani 1 1 d . . . . .
H22 H 0.856237 0.099705 0.697139 0.045 Uiso 1 1 calc R U . . .
C23 C 0.5430(4) 0.0915(3) 0.9112(2) 0.0499(9) Uani 1 1 d . . . . .
H23A H 0.601797 0.030629 0.927627 0.075 Uiso 1 1 calc R U . . .
H23B H 0.548771 0.145314 0.953766 0.075 Uiso 1 1 calc R U . . .
H23C H 0.441440 0.069751 0.903158 0.075 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
N1 C1 1.364(4) . ?
N1 C5 1.390(4) . ?
N1 C10 1.452(4) . ?
O1 C1 1.216(4) . ?
O2 S1 1.419(2) . ?
O3 S1 1.421(2) . ?
S1 C3 1.776(3) . ?
S1 C17 1.737(3) . ?
C1 C2 1.421(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.324(4) . ?
C3 C4 1.431(4) . ?
C4 C5 1.395(4) . ?
C4 C9 1.394(4) . ?
C5 C6 1.375(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.358(4) . ?
C9 H9 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.494(4) . ?
C11 C12 1.369(4) . ?
C11 C16 1.369(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.371(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.345(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.348(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.367(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(4) . ?
C17 C22 1.372(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.365(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.371(4) . ?
C20 C21 1.382(4) . ?
C20 C23 1.489(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.362(4) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 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 N1 C5 123.0(3) . . ?
C1 N1 C10 114.6(3) . . ?
C5 N1 C10 122.4(3) . . ?
O2 S1 O3 119.33(15) . . ?
O2 S1 C3 108.30(14) . . ?
O2 S1 C17 108.57(15) . . ?
O3 S1 C3 106.32(15) . . ?
O3 S1 C17 107.81(14) . . ?
C17 S1 C3 105.71(13) . . ?
N1 C1 C2 116.1(3) . . ?
O1 C1 N1 121.2(3) . . ?
O1 C1 C2 122.7(3) . . ?
C1 C2 H2 118.6 . . ?
C3 C2 C1 122.8(3) . . ?
C3 C2 H2 118.6 . . ?
C2 C3 S1 116.2(2) . . ?
C2 C3 C4 120.7(3) . . ?
C4 C3 S1 123.1(2) . . ?
C5 C4 C3 117.5(3) . . ?
C9 C4 C3 124.3(3) . . ?
C9 C4 C5 118.2(3) . . ?
N1 C5 C4 119.6(3) . . ?
C6 C5 N1 120.9(3) . . ?
C6 C5 C4 119.5(3) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C8 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 H8 120.3 . . ?
C4 C9 H9 119.3 . . ?
C8 C9 C4 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
N1 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
N1 C10 C11 113.9(3) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C12 C11 C10 122.5(3) . . ?
C12 C11 C16 118.4(3) . . ?
C16 C11 C10 119.1(3) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C18 C17 S1 119.8(2) . . ?
C18 C17 C22 120.5(3) . . ?
C22 C17 S1 119.5(2) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.7(3) . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C21 118.2(3) . . ?
C19 C20 C23 121.1(3) . . ?
C21 C20 C23 120.6(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C17 C22 H22 120.1 . . ?
C21 C22 C17 119.7(3) . . ?
C21 C22 H22 120.1 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
N1 C1 C2 C3 -2.6(5) . . . . ?
N1 C5 C6 C7 179.5(3) . . . . ?
N1 C10 C11 C12 -38.2(4) . . . . ?
N1 C10 C11 C16 142.6(3) . . . . ?
O1 C1 C2 C3 179.0(3) . . . . ?
O2 S1 C3 C2 131.1(2) . . . . ?
O2 S1 C3 C4 -47.5(3) . . . . ?
O2 S1 C17 C18 0.6(3) . . . . ?
O2 S1 C17 C22 -175.5(2) . . . . ?
O3 S1 C3 C2 1.7(3) . . . . ?
O3 S1 C3 C4 -176.9(2) . . . . ?
O3 S1 C17 C18 131.2(3) . . . . ?
O3 S1 C17 C22 -44.9(3) . . . . ?
S1 C3 C4 C5 -179.5(2) . . . . ?
S1 C3 C4 C9 1.8(4) . . . . ?
S1 C17 C18 C19 -176.2(2) . . . . ?
S1 C17 C22 C21 175.9(2) . . . . ?
C1 N1 C5 C4 -6.2(4) . . . . ?
C1 N1 C5 C6 172.4(3) . . . . ?
C1 N1 C10 C11 -80.1(3) . . . . ?
C1 C2 C3 S1 179.9(2) . . . . ?
C1 C2 C3 C4 -1.5(5) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C2 C3 C4 C9 -176.7(3) . . . . ?
C3 S1 C17 C18 -115.4(3) . . . . ?
C3 S1 C17 C22 68.5(3) . . . . ?
C3 C4 C5 N1 1.7(4) . . . . ?
C3 C4 C5 C6 -176.8(3) . . . . ?
C3 C4 C9 C8 177.7(3) . . . . ?
C4 C5 C6 C7 -1.9(5) . . . . ?
C5 N1 C1 O1 -175.2(3) . . . . ?
C5 N1 C1 C2 6.5(4) . . . . ?
C5 N1 C10 C11 100.4(3) . . . . ?
C5 C4 C9 C8 -0.9(5) . . . . ?
C5 C6 C7 C8 0.9(5) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C8 C9 C4 -0.1(5) . . . . ?
C9 C4 C5 N1 -179.6(3) . . . . ?
C9 C4 C5 C6 1.9(4) . . . . ?
C10 N1 C1 O1 5.4(4) . . . . ?
C10 N1 C1 C2 -173.0(3) . . . . ?
C10 N1 C5 C4 173.3(3) . . . . ?
C10 N1 C5 C6 -8.2(4) . . . . ?
C10 C11 C12 C13 -179.3(3) . . . . ?
C10 C11 C16 C15 179.1(3) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C11 C16 C15 -0.1(5) . . . . ?
C12 C13 C14 C15 -0.1(5) . . . . ?
C13 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C11 0.3(6) . . . . ?
C16 C11 C12 C13 -0.1(5) . . . . ?
C17 S1 C3 C2 -112.7(3) . . . . ?
C17 S1 C3 C4 68.7(3) . . . . ?
C17 C18 C19 C20 0.8(5) . . . . ?
C18 C17 C22 C21 -0.2(5) . . . . ?
C18 C19 C20 C21 -1.0(5) . . . . ?
C18 C19 C20 C23 178.8(3) . . . . ?
C19 C20 C21 C22 0.6(5) . . . . ?
C20 C21 C22 C17 -0.1(5) . . . . ?
C22 C17 C18 C19 -0.2(5) . . . . ?
C23 C20 C21 C22 -179.2(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/EtOAc'
