# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_NJAU230620_a
_database_code_depnum_ccdc_archive 'CCDC 2324843'
loop_
_audit_author_name
_audit_author_address
HLY
;Nanjing Agricultural University
China
;
_audit_update_record             
;
2024-01-11 deposited with the CCDC.	2024-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C23 H31 N O9 S'
_chemical_formula_sum            'C23 H31 N O9 S'
_chemical_formula_weight         497.55

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   8.4872(3)
_cell_length_b                   10.4118(4)
_cell_length_c                   29.1441(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2575.38(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      27.15

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.175
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6919
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source.type              microfocus
_diffrn_radiation_type           MoK\a
_diffrn_source.source            'Ius 2.0'
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            25923
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.077
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5821
_reflns_number_gt                4590
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_max     0.970
_reflns_Friedel_fraction_full    0.989

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+0.1996P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1628 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         5821
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5809(3) 0.5155(3) 0.41417(8) 0.0391(6) Uani 1 1 d . . . . .
H1 H 0.512418 0.447814 0.426380 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7146(3) 0.5414(2) 0.44797(7) 0.0358(6) Uani 1 1 d . . . . .
H2 H 0.774047 0.617413 0.438251 0.043 Uiso 1 1 calc R U . . .
C3 C 0.8239(3) 0.4280(2) 0.45215(7) 0.0366(5) Uani 1 1 d . . . . .
H3 H 0.771017 0.356909 0.467945 0.044 Uiso 1 1 calc R U . . .
C4 C 0.8776(3) 0.3860(2) 0.40463(8) 0.0365(5) Uani 1 1 d . . . . .
H4 H 0.944595 0.452713 0.391129 0.044 Uiso 1 1 calc R U . . .
C5 C 0.7359(3) 0.3616(2) 0.37352(8) 0.0373(6) Uani 1 1 d . . . . .
H5 H 0.672374 0.290195 0.385208 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4850(3) 0.6337(3) 0.40486(9) 0.0475(6) Uani 1 1 d . . . . .
H6A H 0.395339 0.612787 0.385616 0.057 Uiso 1 1 calc R U . . .
H6B H 0.446364 0.669784 0.433404 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5303(5) 0.8393(3) 0.37285(13) 0.0702(9) Uani 1 1 d . . . . .
C8 C 0.6393(6) 0.9179(4) 0.34534(16) 0.1000(15) Uani 1 1 d . . . . .
H8A H 0.590075 0.998252 0.337937 0.150 Uiso 1 1 calc R U . . .
H8B H 0.665147 0.873074 0.317552 0.150 Uiso 1 1 calc R U . . .
H8C H 0.733710 0.933471 0.362598 0.150 Uiso 1 1 calc R U . . .
C9 C 0.6732(4) 0.6785(3) 0.51315(9) 0.0537(7) Uani 1 1 d . . . . .
C10 C 0.5859(4) 0.6920(4) 0.55666(10) 0.0748(11) Uani 1 1 d . . . . .
H10A H 0.649997 0.661626 0.581539 0.112 Uiso 1 1 calc R U . . .
H10B H 0.490721 0.642320 0.555187 0.112 Uiso 1 1 calc R U . . .
H10C H 0.560168 0.780698 0.561550 0.112 Uiso 1 1 calc R U . . .
C11 C 1.0329(4) 0.3859(3) 0.50641(9) 0.0489(7) Uani 1 1 d . . . . .
C12 C 1.1781(5) 0.4444(3) 0.52563(13) 0.0769(11) Uani 1 1 d . . . . .
H12A H 1.203484 0.403763 0.554259 0.115 Uiso 1 1 calc R U . . .
H12B H 1.161216 0.534498 0.530584 0.115 Uiso 1 1 calc R U . . .
H12C H 1.263616 0.432729 0.504463 0.115 Uiso 1 1 calc R U . . .
C13 C 1.1242(4) 0.2751(3) 0.40588(10) 0.0563(8) Uani 1 1 d . . . . .
C14 C 1.1941(5) 0.1448(4) 0.41266(14) 0.0918(13) Uani 1 1 d . . . . .
H14A H 1.301888 0.145277 0.402660 0.138 Uiso 1 1 calc R U . . .
H14B H 1.135763 0.082955 0.395094 0.138 Uiso 1 1 calc R U . . .
H14C H 1.189634 0.122340 0.444584 0.138 Uiso 1 1 calc R U . . .
C15 C 0.6536(3) 0.2551(2) 0.28750(8) 0.0399(6) Uani 1 1 d . . . . .
C16 C 0.4985(3) 0.2585(3) 0.30198(9) 0.0477(6) Uani 1 1 d . . . . .
H16 H 0.472647 0.303627 0.328469 0.057 Uiso 1 1 calc R U . . .
C17 C 0.3807(4) 0.1958(3) 0.27767(10) 0.0598(8) Uani 1 1 d . . . . .
C18 C 0.4225(4) 0.1278(4) 0.23909(10) 0.0661(9) Uani 1 1 d . . . . .
H18 H 0.345643 0.082734 0.223017 0.079 Uiso 1 1 calc R U . . .
C19 C 0.6927(4) 0.1910(3) 0.24669(9) 0.0526(7) Uani 1 1 d . . . . .
C20 C 0.5740(4) 0.1250(3) 0.22398(10) 0.0666(9) Uani 1 1 d . . . . .
H20 H 0.598611 0.077829 0.197846 0.080 Uiso 1 1 calc R U . . .
C21 C 0.2122(4) 0.2031(6) 0.29279(15) 0.1043(17) Uani 1 1 d . . . . .
H21A H 0.145620 0.215159 0.266498 0.156 Uiso 1 1 calc R U . . .
H21B H 0.199165 0.274071 0.313480 0.156 Uiso 1 1 calc R U . . .
H21C H 0.183706 0.124799 0.308070 0.156 Uiso 1 1 calc R U . . .
C22 C 0.8835(6) 0.3219(7) 0.20676(16) 0.133(2) Uani 1 1 d . . . . .
H22A H 0.826294 0.323607 0.178338 0.199 Uiso 1 1 calc R U . . .
H22B H 0.994302 0.328433 0.200623 0.199 Uiso 1 1 calc R U . . .
H22C H 0.850970 0.392812 0.225566 0.199 Uiso 1 1 calc R U . . .
C23 C 0.9061(7) 0.0924(7) 0.2039(2) 0.175(4) Uani 1 1 d . . . . .
H23A H 0.891811 0.014401 0.220994 0.262 Uiso 1 1 calc R U . . .
H23B H 1.015870 0.103481 0.197006 0.262 Uiso 1 1 calc R U . . .
H23C H 0.847171 0.087687 0.175839 0.262 Uiso 1 1 calc R U . . .
N1 N 0.8509(3) 0.2004(4) 0.23092(9) 0.0793(10) Uani 1 1 d . . . . .
O1 O 0.5857(2) 0.72388(19) 0.38201(7) 0.0572(5) Uani 1 1 d . . . . .
O2 O 0.4050(4) 0.8736(3) 0.38522(16) 0.1347(15) Uani 1 1 d . . . . .
O3 O 0.6427(2) 0.56475(17) 0.49201(6) 0.0447(5) Uani 1 1 d . . . . .
O4 O 0.7604(4) 0.7556(3) 0.49770(10) 0.0934(9) Uani 1 1 d . . . . .
O5 O 0.9591(2) 0.47000(16) 0.47800(6) 0.0434(4) Uani 1 1 d . . . . .
O6 O 0.9869(3) 0.2802(2) 0.51375(8) 0.0696(6) Uani 1 1 d . . . . .
O7 O 0.9656(2) 0.26864(17) 0.40893(6) 0.0462(4) Uani 1 1 d . . . . .
O8 O 1.1946(3) 0.3720(3) 0.39940(10) 0.0804(7) Uani 1 1 d . . . . .
O9 O 0.6450(2) 0.47523(17) 0.37093(5) 0.0403(4) Uani 1 1 d . . . . .
S1 S 0.81375(8) 0.32439(7) 0.31748(2) 0.0488(2) Uani 1 1 d . . . . .


_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
C1 O9 1.435(3) . ?
C1 C6 1.500(4) . ?
C1 C2 1.527(3) . ?
C1 H1 0.9800 . ?
C2 O3 1.442(3) . ?
C2 C3 1.507(4) . ?
C2 H2 0.9800 . ?
C3 O5 1.441(3) . ?
C3 C4 1.522(3) . ?
C3 H3 0.9800 . ?
C4 O7 1.438(3) . ?
C4 C5 1.527(3) . ?
C4 H4 0.9800 . ?
C5 O9 1.414(3) . ?
C5 S1 1.804(2) . ?
C5 H5 0.9800 . ?
C6 O1 1.434(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O2 1.178(5) . ?
C7 O1 1.318(4) . ?
C7 C8 1.472(6) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O4 1.181(4) . ?
C9 O3 1.360(3) . ?
C9 C10 1.475(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 O6 1.188(3) . ?
C11 O5 1.358(3) . ?
C11 C12 1.484(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 O8 1.187(4) . ?
C13 O7 1.350(4) . ?
C13 C14 1.494(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.383(4) . ?
C15 C19 1.404(4) . ?
C15 S1 1.769(3) . ?
C16 C17 1.389(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(5) . ?
C17 C21 1.499(5) . ?
C18 C20 1.359(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(4) . ?
C19 N1 1.422(4) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 N1 1.474(7) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N1 1.451(5) . ?
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
O9 C1 C6 106.64(19) . . ?
O9 C1 C2 109.64(19) . . ?
C6 C1 C2 112.0(2) . . ?
O9 C1 H1 109.5 . . ?
C6 C1 H1 109.5 . . ?
C2 C1 H1 109.5 . . ?
O3 C2 C3 108.69(18) . . ?
O3 C2 C1 106.82(19) . . ?
C3 C2 C1 111.76(19) . . ?
O3 C2 H2 109.8 . . ?
C3 C2 H2 109.8 . . ?
C1 C2 H2 109.8 . . ?
O5 C3 C2 107.10(18) . . ?
O5 C3 C4 108.9(2) . . ?
C2 C3 C4 109.63(18) . . ?
O5 C3 H3 110.4 . . ?
C2 C3 H3 110.4 . . ?
C4 C3 H3 110.4 . . ?
O7 C4 C3 108.69(19) . . ?
O7 C4 C5 108.64(19) . . ?
C3 C4 C5 110.6(2) . . ?
O7 C4 H4 109.6 . . ?
C3 C4 H4 109.6 . . ?
C5 C4 H4 109.6 . . ?
O9 C5 C4 108.81(19) . . ?
O9 C5 S1 109.34(16) . . ?
C4 C5 S1 106.56(17) . . ?
O9 C5 H5 110.7 . . ?
C4 C5 H5 110.7 . . ?
S1 C5 H5 110.7 . . ?
O1 C6 C1 107.3(2) . . ?
O1 C6 H6A 110.2 . . ?
C1 C6 H6A 110.2 . . ?
O1 C6 H6B 110.2 . . ?
C1 C6 H6B 110.2 . . ?
H6A C6 H6B 108.5 . . ?
O2 C7 O1 122.4(4) . . ?
O2 C7 C8 124.5(4) . . ?
O1 C7 C8 113.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 O3 122.6(3) . . ?
O4 C9 C10 125.3(3) . . ?
O3 C9 C10 112.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 C11 O5 123.8(3) . . ?
O6 C11 C12 125.8(3) . . ?
O5 C11 C12 110.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O8 C13 O7 123.6(3) . . ?
O8 C13 C14 126.3(3) . . ?
O7 C13 C14 110.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C19 119.7(2) . . ?
C16 C15 S1 124.75(19) . . ?
C19 C15 S1 115.5(2) . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 118.2(3) . . ?
C18 C17 C21 120.9(3) . . ?
C16 C17 C21 120.9(3) . . ?
C20 C18 C17 121.3(3) . . ?
C20 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C15 117.9(3) . . ?
C20 C19 N1 124.4(3) . . ?
C15 C19 N1 117.7(3) . . ?
C18 C20 C19 121.5(3) . . ?
C18 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 N1 C23 115.2(4) . . ?
C19 N1 C22 113.0(3) . . ?
C23 N1 C22 110.2(4) . . ?
C7 O1 C6 118.6(3) . . ?
C9 O3 C2 118.0(2) . . ?
C11 O5 C3 119.4(2) . . ?
C13 O7 C4 118.0(2) . . ?
C5 O9 C1 113.84(17) . . ?
C15 S1 C5 104.68(12) . . ?

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
O9 C1 C2 O3 -172.62(18) . . . . ?
C6 C1 C2 O3 69.2(3) . . . . ?
O9 C1 C2 C3 -53.9(3) . . . . ?
C6 C1 C2 C3 -172.0(2) . . . . ?
O3 C2 C3 O5 -72.4(2) . . . . ?
C1 C2 C3 O5 169.96(19) . . . . ?
O3 C2 C3 C4 169.6(2) . . . . ?
C1 C2 C3 C4 51.9(3) . . . . ?
O5 C3 C4 O7 70.1(2) . . . . ?
C2 C3 C4 O7 -173.01(19) . . . . ?
O5 C3 C4 C5 -170.72(18) . . . . ?
C2 C3 C4 C5 -53.8(3) . . . . ?
O7 C4 C5 O9 177.30(19) . . . . ?
C3 C4 C5 O9 58.1(3) . . . . ?
O7 C4 C5 S1 -64.9(2) . . . . ?
C3 C4 C5 S1 175.88(16) . . . . ?
O9 C1 C6 O1 -54.7(3) . . . . ?
C2 C1 C6 O1 65.2(3) . . . . ?
C19 C15 C16 C17 2.2(4) . . . . ?
S1 C15 C16 C17 -176.5(2) . . . . ?
C15 C16 C17 C18 1.2(5) . . . . ?
C15 C16 C17 C21 -178.2(4) . . . . ?
C16 C17 C18 C20 -2.2(6) . . . . ?
C21 C17 C18 C20 177.2(4) . . . . ?
C16 C15 C19 C20 -4.6(4) . . . . ?
S1 C15 C19 C20 174.3(2) . . . . ?
C16 C15 C19 N1 174.1(3) . . . . ?
S1 C15 C19 N1 -7.0(4) . . . . ?
C17 C18 C20 C19 -0.2(6) . . . . ?
C15 C19 C20 C18 3.6(5) . . . . ?
N1 C19 C20 C18 -174.9(4) . . . . ?
C20 C19 N1 C23 -29.5(6) . . . . ?
C15 C19 N1 C23 151.9(4) . . . . ?
C20 C19 N1 C22 98.5(4) . . . . ?
C15 C19 N1 C22 -80.1(4) . . . . ?
O2 C7 O1 C6 4.8(6) . . . . ?
C8 C7 O1 C6 -174.2(3) . . . . ?
C1 C6 O1 C7 -175.7(3) . . . . ?
O4 C9 O3 C2 -3.0(4) . . . . ?
C10 C9 O3 C2 177.1(2) . . . . ?
C3 C2 O3 C9 116.9(2) . . . . ?
C1 C2 O3 C9 -122.4(2) . . . . ?
O6 C11 O5 C3 -5.0(4) . . . . ?
C12 C11 O5 C3 173.9(3) . . . . ?
C2 C3 O5 C11 146.5(2) . . . . ?
C4 C3 O5 C11 -95.0(3) . . . . ?
O8 C13 O7 C4 -0.8(4) . . . . ?
C14 C13 O7 C4 178.2(2) . . . . ?
C3 C4 O7 C13 -103.4(3) . . . . ?
C5 C4 O7 C13 136.2(2) . . . . ?
C4 C5 O9 C1 -62.4(3) . . . . ?
S1 C5 O9 C1 -178.39(17) . . . . ?
C6 C1 O9 C5 -178.3(2) . . . . ?
C2 C1 O9 C5 60.2(3) . . . . ?
C16 C15 S1 C5 12.9(3) . . . . ?
C19 C15 S1 C5 -165.9(2) . . . . ?
O9 C5 S1 C15 -78.09(19) . . . . ?
C4 C5 S1 C15 164.47(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C10 H10A O2 0.96 2.40 3.266(5) 150.0 2_566 yes
C12 H12B O4 0.96 2.48 3.272(5) 139.4 2_566 yes
C16 H16 O9 0.93 2.62 3.267(3) 127.2 . yes
C22 H22C S1 0.96 2.79 3.281(5) 112.6 . yes

_refine_diff_density_max         0.179
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.042



