# Electronic Supplementary Material (ESI) for Chemical Science.
# 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. 
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data_220929_wqangz_262959_0m
_database_code_depnum_ccdc_archive 'CCDC 2211963'
loop_
_audit_author_name
_audit_author_address
'lai jingxiong'
;Nankai University
China
;
_audit_update_record             
;
2022-10-08 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2022-10-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H25 N O6 S'
_chemical_formula_sum            'C21 H25 N O6 S'
_chemical_formula_weight         419.48
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0682(6)
_cell_length_b                   8.2714(7)
_cell_length_c                   18.0737(16)
_cell_angle_alpha                93.270(4)
_cell_angle_beta                 99.190(4)
_cell_angle_gamma                90.759(4)
_cell_volume                     1041.13(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8847
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      60.48
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.897
_shelx_estimated_absorpt_T_min   0.869
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.5302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1269 before and 0.0794 after correction.
The Ratio of minimum to maximum transmission is 0.7052.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             444
_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  0.0455
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11621
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.699
_diffrn_reflns_theta_min         4.320
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.85
_diffrn_source_power             0.1986735
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3901
_reflns_number_total             4539
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'APEX4 V2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4539
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.080
_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)+(0.0512P)²+1.4839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1655
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C14(H14)
1.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C10(H10A,H10B), C13(H13A,H13B), C17(H17A,H17B), C20(H20A,H20B)
1.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C6(H6), C4(H4), C7(H7), C3(H3)
1.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C21(H21A,H21B,H21C), C18(H18A,H18B,H18C)
;
_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 0.74717(10) 0.32015(7) 0.10368(3) 0.03380(18) Uani 1 1 d . . . . .
O4 O 0.3364(3) -0.0773(2) 0.30816(12) 0.0411(5) Uani 1 1 d . . . . .
O6 O 0.7357(3) 0.5608(2) 0.46390(11) 0.0447(5) Uani 1 1 d . . . . .
O2 O 0.5516(3) 0.3433(3) 0.07180(12) 0.0452(5) Uani 1 1 d . . . . .
O1 O 0.8471(4) 0.1821(2) 0.07904(12) 0.0478(5) Uani 1 1 d . . . . .
O3 O 0.5847(3) -0.1771(2) 0.25937(15) 0.0550(6) Uani 1 1 d . . . . .
O5 O 0.7423(4) 0.3078(3) 0.50075(12) 0.0525(6) Uani 1 1 d . . . . .
N1 N 1.1064(4) 0.3183(3) 0.26790(15) 0.0468(6) Uani 1 1 d . . . . .
C9 C 0.9482(4) 0.3100(3) 0.24132(15) 0.0326(5) Uani 1 1 d . . . . .
C8 C 0.7470(4) 0.3000(3) 0.20512(14) 0.0282(5) Uani 1 1 d . . . . .
C15 C 0.6584(4) 0.1295(3) 0.21016(15) 0.0341(6) Uani 1 1 d . . . . .
H15A H 0.565059 0.102964 0.163942 0.041 Uiso 1 1 calc R U . . .
H15B H 0.761337 0.049095 0.212016 0.041 Uiso 1 1 calc R U . . .
C5 C 0.8836(4) 0.4959(3) 0.09730(14) 0.0315(5) Uani 1 1 d . . . . .
C10 C 0.6326(4) 0.4388(3) 0.23550(15) 0.0318(5) Uani 1 1 d . . . . .
H10A H 0.669635 0.540969 0.215047 0.038 Uiso 1 1 calc R U . . .
H10B H 0.494520 0.417857 0.216825 0.038 Uiso 1 1 calc R U . . .
C16 C 0.4978(4) -0.0640(3) 0.28022(15) 0.0326(5) Uani 1 1 d . . . . .
C11 C 0.6616(4) 0.4611(3) 0.31945(15) 0.0309(5) Uani 1 1 d . . . . .
H11 H 0.661399 0.569797 0.339428 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7923(4) 0.6431(3) 0.08883(16) 0.0363(6) Uani 1 1 d . . . . .
H6 H 0.656672 0.647981 0.083971 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7246(4) 0.4002(3) 0.45146(16) 0.0364(6) Uani 1 1 d . . . . .
C14 C 0.5572(4) 0.1130(3) 0.27818(15) 0.0309(5) Uani 1 1 d . . . . .
H14 H 0.439106 0.179309 0.271473 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6801(4) 0.1668(3) 0.35358(15) 0.0346(6) Uani 1 1 d . . . . .
H13A H 0.627982 0.114848 0.394294 0.042 Uiso 1 1 calc R U . . .
H13B H 0.812180 0.128297 0.353686 0.042 Uiso 1 1 calc R U . . .
C4 C 1.0800(4) 0.4856(3) 0.10125(16) 0.0379(6) Uani 1 1 d . . . . .
H4 H 1.140650 0.383897 0.104898 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6877(4) 0.3482(3) 0.36992(15) 0.0316(5) Uani 1 1 d . . . . .
C7 C 0.9024(4) 0.7825(3) 0.08758(16) 0.0388(6) Uani 1 1 d . . . . .
H7 H 0.841300 0.883770 0.082306 0.047 Uiso 1 1 calc R U . . .
C2 C 1.1002(4) 0.7767(3) 0.09389(15) 0.0383(6) Uani 1 1 d . . . . .
C17 C 0.2669(4) -0.2409(3) 0.31740(18) 0.0409(6) Uani 1 1 d . . . . .
H17A H 0.340624 -0.285183 0.362729 0.049 Uiso 1 1 calc R U . . .
H17B H 0.281783 -0.313183 0.273234 0.049 Uiso 1 1 calc R U . . .
C3 C 1.1863(4) 0.6268(4) 0.09979(17) 0.0418(6) Uani 1 1 d . . . . .
H3 H 1.321446 0.621190 0.102885 0.050 Uiso 1 1 calc R U . . .
C20 C 0.7711(4) 0.6239(4) 0.54134(16) 0.0444(7) Uani 1 1 d . . . . .
H20A H 0.895543 0.586272 0.567091 0.053 Uiso 1 1 calc R U . . .
H20B H 0.668549 0.586935 0.568296 0.053 Uiso 1 1 calc R U . . .
C1 C 1.2188(5) 0.9289(4) 0.09460(19) 0.0517(8) Uani 1 1 d . . . . .
H1A H 1.160351 0.995747 0.054396 0.078 Uiso 1 1 calc R U . . .
H1B H 1.348701 0.900865 0.086715 0.078 Uiso 1 1 calc R U . . .
H1C H 1.224888 0.989497 0.143164 0.078 Uiso 1 1 calc R U . . .
C21 C 0.7737(6) 0.8040(4) 0.5398(2) 0.0600(9) Uani 1 1 d . . . . .
H21A H 0.653470 0.838785 0.510844 0.090 Uiso 1 1 calc R U . . .
H21B H 0.881674 0.839240 0.516199 0.090 Uiso 1 1 calc R U . . .
H21C H 0.787816 0.852238 0.591188 0.090 Uiso 1 1 calc R U . . .
C18 C 0.0603(5) -0.2297(4) 0.3251(2) 0.0556(9) Uani 1 1 d . . . . .
H18A H -0.010055 -0.181121 0.280943 0.083 Uiso 1 1 calc R U . . .
H18B H 0.047976 -0.162263 0.370340 0.083 Uiso 1 1 calc R U . . .
H18C H 0.007413 -0.338447 0.328972 0.083 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 O2 1.430(2) . ?
S1 O1 1.437(2) . ?
S1 C8 1.850(3) . ?
S1 C5 1.753(3) . ?
O4 C16 1.325(3) . ?
O4 C17 1.461(3) . ?
O6 C19 1.334(3) . ?
O6 C20 1.447(3) . ?
O3 C16 1.202(3) . ?
O5 C19 1.199(4) . ?
N1 C9 1.144(4) . ?
C9 C8 1.467(4) . ?
C8 C15 1.549(3) . ?
C8 C10 1.539(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.529(4) . ?
C5 C6 1.390(4) . ?
C5 C4 1.383(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.499(4) . ?
C16 C14 1.521(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.336(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(4) . ?
C19 C12 1.492(4) . ?
C14 H14 1.0000 . ?
C14 C13 1.534(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.512(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.384(4) . ?
C7 H7 0.9500 . ?
C7 C2 1.386(4) . ?
C2 C3 1.390(4) . ?
C2 C1 1.502(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.492(4) . ?
C3 H3 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.491(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
O2 S1 O1 120.00(14) . . ?
O2 S1 C8 105.57(12) . . ?
O2 S1 C5 109.85(13) . . ?
O1 S1 C8 105.65(12) . . ?
O1 S1 C5 108.89(13) . . ?
C5 S1 C8 105.89(11) . . ?
C16 O4 C17 117.2(2) . . ?
C19 O6 C20 117.2(2) . . ?
N1 C9 C8 178.4(3) . . ?
C9 C8 S1 106.45(17) . . ?
C9 C8 C15 111.3(2) . . ?
C9 C8 C10 110.8(2) . . ?
C15 C8 S1 104.82(16) . . ?
C10 C8 S1 109.21(17) . . ?
C10 C8 C15 113.8(2) . . ?
C8 C15 H15A 108.7 . . ?
C8 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C14 C15 C8 114.2(2) . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
C6 C5 S1 119.3(2) . . ?
C4 C5 S1 119.4(2) . . ?
C4 C5 C6 121.3(2) . . ?
C8 C10 H10A 108.7 . . ?
C8 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 C8 114.3(2) . . ?
C11 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
O4 C16 C14 110.9(2) . . ?
O3 C16 O4 124.2(2) . . ?
O3 C16 C14 124.9(2) . . ?
C10 C11 H11 115.7 . . ?
C12 C11 C10 128.6(2) . . ?
C12 C11 H11 115.7 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 H6 120.6 . . ?
O6 C19 C12 112.8(2) . . ?
O5 C19 O6 123.4(3) . . ?
O5 C19 C12 123.8(3) . . ?
C15 C14 H14 108.6 . . ?
C15 C14 C13 114.3(2) . . ?
C16 C14 C15 108.0(2) . . ?
C16 C14 H14 108.6 . . ?
C16 C14 C13 108.7(2) . . ?
C13 C14 H14 108.6 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C12 C13 C14 113.5(2) . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.5(3) . . ?
C3 C4 H4 120.8 . . ?
C11 C12 C19 119.0(2) . . ?
C11 C12 C13 126.6(2) . . ?
C19 C12 C13 114.4(2) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 C6 121.1(3) . . ?
C2 C7 H7 119.5 . . ?
C7 C2 C3 118.5(3) . . ?
C7 C2 C1 120.7(3) . . ?
C3 C2 C1 120.7(3) . . ?
O4 C17 H17A 110.2 . . ?
O4 C17 H17B 110.2 . . ?
O4 C17 C18 107.3(2) . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.2 . . ?
C18 C17 H17B 110.2 . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
O6 C20 H20A 110.4 . . ?
O6 C20 H20B 110.4 . . ?
O6 C20 C21 106.6(3) . . ?
H20A C20 H20B 108.6 . . ?
C21 C20 H20A 110.4 . . ?
C21 C20 H20B 110.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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 C8 C15 C14 -152.56(19) . . . . ?
S1 C8 C10 C11 -165.56(17) . . . . ?
S1 C5 C6 C7 176.8(2) . . . . ?
S1 C5 C4 C3 -176.9(2) . . . . ?
O4 C16 C14 C15 -147.5(2) . . . . ?
O4 C16 C14 C13 88.0(3) . . . . ?
O6 C19 C12 C11 -3.0(3) . . . . ?
O6 C19 C12 C13 178.2(2) . . . . ?
O2 S1 C8 C9 -168.53(16) . . . . ?
O2 S1 C8 C15 73.50(19) . . . . ?
O2 S1 C8 C10 -48.84(19) . . . . ?
O2 S1 C5 C6 21.5(3) . . . . ?
O2 S1 C5 C4 -158.9(2) . . . . ?
O1 S1 C8 C9 63.37(19) . . . . ?
O1 S1 C8 C15 -54.6(2) . . . . ?
O1 S1 C8 C10 -176.94(17) . . . . ?
O1 S1 C5 C6 154.7(2) . . . . ?
O1 S1 C5 C4 -25.7(3) . . . . ?
O3 C16 C14 C15 32.5(4) . . . . ?
O3 C16 C14 C13 -92.0(3) . . . . ?
O5 C19 C12 C11 177.0(3) . . . . ?
O5 C19 C12 C13 -1.8(4) . . . . ?
C9 C8 C15 C14 92.8(3) . . . . ?
C9 C8 C10 C11 -48.6(3) . . . . ?
C8 S1 C5 C6 -92.1(2) . . . . ?
C8 S1 C5 C4 87.5(2) . . . . ?
C8 C15 C14 C16 -173.8(2) . . . . ?
C8 C15 C14 C13 -52.7(3) . . . . ?
C8 C10 C11 C12 -35.6(4) . . . . ?
C15 C8 C10 C11 77.7(3) . . . . ?
C15 C14 C13 C12 80.4(3) . . . . ?
C5 S1 C8 C9 -52.05(19) . . . . ?
C5 S1 C8 C15 -170.03(17) . . . . ?
C5 S1 C8 C10 67.64(19) . . . . ?
C5 C6 C7 C2 0.6(4) . . . . ?
C5 C4 C3 C2 -0.5(4) . . . . ?
C10 C8 C15 C14 -33.3(3) . . . . ?
C10 C11 C12 C19 176.7(2) . . . . ?
C10 C11 C12 C13 -4.7(4) . . . . ?
C16 O4 C17 C18 -162.0(3) . . . . ?
C16 C14 C13 C12 -158.9(2) . . . . ?
C6 C5 C4 C3 2.7(4) . . . . ?
C6 C7 C2 C3 1.5(4) . . . . ?
C6 C7 C2 C1 -178.3(3) . . . . ?
C19 O6 C20 C21 -179.1(3) . . . . ?
C14 C13 C12 C11 -25.2(4) . . . . ?
C14 C13 C12 C19 153.5(2) . . . . ?
C4 C5 C6 C7 -2.8(4) . . . . ?
C7 C2 C3 C4 -1.6(4) . . . . ?
C17 O4 C16 O3 3.3(4) . . . . ?
C17 O4 C16 C14 -176.8(2) . . . . ?
C20 O6 C19 O5 0.0(4) . . . . ?
C20 O6 C19 C12 180.0(2) . . . . ?
C1 C2 C3 C4 178.3(3) . . . . ?

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