# 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 
# this file and to allow appropriate attribution of the data. 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 2191161'
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;Nanjing university
China
;
_audit_update_record             
;
2022-07-19 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_audit_creation_date             2021-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H27 N O5 S'
_chemical_formula_sum            'C24 H27 N O5 S'
_chemical_formula_weight         441.52
_chemical_absolute_configuration ad
_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      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   8.3476(14)
_cell_length_b                   12.016(2)
_cell_length_c                   11.2069(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.481(6)
_cell_angle_gamma                90
_cell_volume                     1116.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      60.511
_cell_measurement_theta_min      5.639
_shelx_estimated_absorpt_T_max   0.904
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1402 before and 0.0948 after correction.
The Ratio of minimum to maximum transmission is 0.8125.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            39835
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.595
_diffrn_reflns_theta_min         4.638
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.974
_reflns_number_gt                4736
_reflns_number_total             5028
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 2191 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.062(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5028
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0375
_refine_ls_restrained_S_all      1.089
_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)+(0.0679P)²+0.0512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1006
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C24A-C23 \\sim C24-C23
 with sigma of 0.02
3. Others
 Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C14(H14), C15(H15), C21(H21)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C16(H16A,H16B), C18(H18A,H18B), C23(H23A,H23B), C23(H23C,H23D)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C11(H11), C10(H10), C6(H6), C9(H9), C19(H19), C3(H3A), C7(H7)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C24(H24A,H24B,H24C), C24A(H24D,H24E,H24F)
4.e Idealised tetrahedral OH refined as rotating group:
 O3(H3)
;
_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 0.18118(6) 0.58150(5) 0.46301(5) 0.04001(15) Uani 1 1 d . . . . .
O1 O 0.1543(2) 0.47417(15) 0.51387(16) 0.0473(4) Uani 1 1 d . . . . .
O2 O 0.0662(2) 0.62481(17) 0.37106(17) 0.0489(4) Uani 1 1 d . . . . .
O3 O 0.8375(3) 0.35966(16) 0.5098(2) 0.0597(5) Uani 1 1 d . . . . .
H3 H 0.922967 0.392531 0.497648 0.090 Uiso 1 1 calc R U . . .
N1 N 0.3553(3) 0.57213(16) 0.40845(18) 0.0386(4) Uani 1 1 d . . . . .
O5 O 0.8631(3) 0.94257(19) 0.5145(3) 0.0694(7) Uani 1 1 d . . . . .
C5 C 0.2113(3) 0.6800(2) 0.5784(2) 0.0399(5) Uani 1 1 d . . . . .
O4 O 0.6278(3) 0.92935(19) 0.5915(3) 0.0800(9) Uani 1 1 d . . . . .
C13 C 0.5324(3) 0.7288(2) 0.3796(2) 0.0421(5) Uani 1 1 d . . . . .
C4 C 0.2127(3) 0.7923(2) 0.5477(2) 0.0424(5) Uani 1 1 d . . . . .
H4 H 0.185016 0.814732 0.466689 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4014(3) 0.6626(2) 0.3361(2) 0.0398(5) Uani 1 1 d . . . . .
C14 C 0.6139(3) 0.6987(2) 0.5020(2) 0.0435(5) Uani 1 1 d . . . . .
H14 H 0.534393 0.710217 0.561180 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5800(4) 0.8126(2) 0.3055(3) 0.0519(6) Uani 1 1 d . . . . .
H12 H 0.671937 0.856469 0.331660 0.062 Uiso 1 1 calc R U . . .
C11 C 0.4952(4) 0.8329(2) 0.1942(3) 0.0579(7) Uani 1 1 d . . . . .
H11 H 0.527979 0.891204 0.145129 0.069 Uiso 1 1 calc R U . . .
C10 C 0.3633(4) 0.7685(3) 0.1545(2) 0.0555(7) Uani 1 1 d . . . . .
H10 H 0.303808 0.783953 0.078978 0.067 Uiso 1 1 calc R U . . .
C6 C 0.2475(4) 0.6474(2) 0.6970(2) 0.0473(6) Uani 1 1 d . . . . .
H6 H 0.246166 0.570811 0.718078 0.057 Uiso 1 1 calc R U . . .
C15 C 0.6476(3) 0.57246(19) 0.4955(2) 0.0394(5) Uani 1 1 d . . . . .
H15 H 0.700780 0.557087 0.421580 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3167(4) 0.6813(2) 0.2240(2) 0.0474(6) Uani 1 1 d . . . . .
H9 H 0.228175 0.635177 0.195425 0.057 Uiso 1 1 calc R U . . .
C20 C 0.8229(4) 0.7221(3) 0.6760(3) 0.0572(7) Uani 1 1 d . . . . .
H20A H 0.930840 0.753379 0.702358 0.069 Uiso 1 1 calc R U . . .
H20B H 0.747242 0.750137 0.731012 0.069 Uiso 1 1 calc R U . . .
C19 C 0.8306(3) 0.5972(3) 0.6836(3) 0.0526(6) Uani 1 1 d . . . . .
H19 H 0.894003 0.564960 0.750442 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7547(3) 0.5293(2) 0.6032(2) 0.0451(5) Uani 1 1 d . . . . .
C21 C 0.7670(3) 0.7618(2) 0.5472(3) 0.0488(6) Uani 1 1 d . . . . .
H21 H 0.852746 0.745405 0.494171 0.059 Uiso 1 1 calc R U . . .
C16 C 0.4853(3) 0.5115(2) 0.4852(3) 0.0457(5) Uani 1 1 d . . . . .
H16A H 0.498675 0.436590 0.450813 0.055 Uiso 1 1 calc R U . . .
H16B H 0.451850 0.501662 0.566499 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2545(4) 0.8704(2) 0.6354(2) 0.0475(6) Uani 1 1 d . . . . .
H3A H 0.257692 0.946812 0.614264 0.057 Uiso 1 1 calc R U . . .
C22 C 0.7415(4) 0.8862(3) 0.5529(3) 0.0572(7) Uani 1 1 d . . . . .
C18 C 0.7780(4) 0.4050(2) 0.6134(3) 0.0528(6) Uani 1 1 d . . . . .
H18A H 0.854778 0.388114 0.684999 0.063 Uiso 1 1 calc R U . . .
H18B H 0.673726 0.369375 0.624450 0.063 Uiso 1 1 calc R U . . .
C2 C 0.2922(4) 0.8390(3) 0.7545(3) 0.0546(7) Uani 1 1 d . . . . .
C7 C 0.2856(4) 0.7270(2) 0.7838(2) 0.0550(7) Uani 1 1 d . . . . .
H7 H 0.307737 0.704813 0.865341 0.066 Uiso 1 1 calc R U . . .
C1 C 0.3391(8) 0.9254(3) 0.8487(4) 0.0925(17) Uani 1 1 d . . . . .
H1A H 0.450730 0.912794 0.883385 0.139 Uiso 1 1 calc R U . . .
H1B H 0.267481 0.920281 0.911949 0.139 Uiso 1 1 calc R U . . .
H1C H 0.329833 0.999557 0.812132 0.139 Uiso 1 1 calc R U . . .
C23 C 0.8578(6) 1.0634(3) 0.5264(6) 0.0905(15) Uani 1 1 d D . . . .
H23A H 0.744487 1.089247 0.514105 0.109 Uiso 0.668(16) 1 calc R U P A 1
H23B H 0.916924 1.098552 0.464565 0.109 Uiso 0.668(16) 1 calc R U P A 1
H23C H 0.749161 1.092598 0.498209 0.109 Uiso 0.332(16) 1 calc R U P A 2
H23D H 0.887382 1.086512 0.610798 0.109 Uiso 0.332(16) 1 calc R U P A 2
C24 C 0.9338(8) 1.0971(5) 0.6506(9) 0.093(3) Uani 0.668(16) 1 d D . P A 1
H24A H 0.881988 1.056221 0.711502 0.139 Uiso 0.668(16) 1 calc R U P A 1
H24B H 0.919352 1.177189 0.661680 0.139 Uiso 0.668(16) 1 calc R U P A 1
H24C H 1.049171 1.079503 0.658786 0.139 Uiso 0.668(16) 1 calc R U P A 1
C24A C 0.975(3) 1.1014(14) 0.451(2) 0.125(9) Uani 0.332(16) 1 d D . P A 2
H24D H 1.083242 1.078256 0.485444 0.188 Uiso 0.332(16) 1 calc R U P A 2
H24E H 0.971139 1.182697 0.444895 0.188 Uiso 0.332(16) 1 calc R U P A 2
H24F H 0.951582 1.068905 0.370470 0.188 Uiso 0.332(16) 1 calc R U P A 2


_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 O1 1.4378(18) . ?
S1 O2 1.4249(19) . ?
S1 N1 1.643(2) . ?
S1 C5 1.751(3) . ?
O3 H3 0.8400 . ?
O3 C18 1.422(4) . ?
N1 C8 1.434(3) . ?
N1 C16 1.495(3) . ?
O5 C22 1.332(4) . ?
O5 C23 1.459(4) . ?
C5 C4 1.392(3) . ?
C5 C6 1.386(4) . ?
O4 C22 1.204(4) . ?
C13 C8 1.394(4) . ?
C13 C14 1.505(4) . ?
C13 C12 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.376(4) . ?
C8 C9 1.389(3) . ?
C14 H14 1.0000 . ?
C14 C15 1.546(3) . ?
C14 C21 1.523(4) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.377(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.375(4) . ?
C15 H15 1.0000 . ?
C15 C17 1.510(4) . ?
C15 C16 1.533(3) . ?
C9 H9 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.504(4) . ?
C20 C21 1.542(5) . ?
C19 H19 0.9500 . ?
C19 C17 1.322(4) . ?
C17 C18 1.509(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.512(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C3 H3A 0.9500 . ?
C3 C2 1.388(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C2 C7 1.388(4) . ?
C2 C1 1.500(4) . ?
C7 H7 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.518(10) . ?
C23 C24A 1.442(17) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 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
O1 S1 N1 105.69(11) . . ?
O1 S1 C5 109.24(11) . . ?
O2 S1 O1 119.45(12) . . ?
O2 S1 N1 107.92(11) . . ?
O2 S1 C5 108.42(12) . . ?
N1 S1 C5 105.19(11) . . ?
C18 O3 H3 109.5 . . ?
C8 N1 S1 117.60(16) . . ?
C8 N1 C16 118.1(2) . . ?
C16 N1 S1 115.73(17) . . ?
C22 O5 C23 116.4(3) . . ?
C4 C5 S1 118.46(19) . . ?
C6 C5 S1 120.9(2) . . ?
C6 C5 C4 120.3(2) . . ?
C8 C13 C14 115.9(2) . . ?
C12 C13 C8 118.0(2) . . ?
C12 C13 C14 126.0(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.5(2) . . ?
C3 C4 H4 120.3 . . ?
C13 C8 N1 119.0(2) . . ?
C9 C8 N1 119.5(2) . . ?
C9 C8 C13 121.5(2) . . ?
C13 C14 H14 107.8 . . ?
C13 C14 C15 105.0(2) . . ?
C13 C14 C21 117.4(2) . . ?
C15 C14 H14 107.8 . . ?
C21 C14 H14 107.8 . . ?
C21 C14 C15 110.8(2) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 119.8 . . ?
C11 C10 C9 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.4 . . ?
C14 C15 H15 108.7 . . ?
C17 C15 C14 113.2(2) . . ?
C17 C15 H15 108.7 . . ?
C17 C15 C16 109.6(2) . . ?
C16 C15 C14 108.0(2) . . ?
C16 C15 H15 108.7 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9 120.5 . . ?
H20A C20 H20B 108.0 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.3 . . ?
C19 C20 C21 111.6(2) . . ?
C21 C20 H20A 109.3 . . ?
C21 C20 H20B 109.3 . . ?
C20 C19 H19 117.9 . . ?
C17 C19 C20 124.3(3) . . ?
C17 C19 H19 117.9 . . ?
C19 C17 C15 121.8(2) . . ?
C19 C17 C18 120.7(3) . . ?
C18 C17 C15 117.4(2) . . ?
C14 C21 C20 108.1(2) . . ?
C14 C21 H21 109.5 . . ?
C20 C21 H21 109.5 . . ?
C22 C21 C14 112.9(2) . . ?
C22 C21 C20 107.2(2) . . ?
C22 C21 H21 109.5 . . ?
N1 C16 C15 112.8(2) . . ?
N1 C16 H16A 109.0 . . ?
N1 C16 H16B 109.0 . . ?
C15 C16 H16A 109.0 . . ?
C15 C16 H16B 109.0 . . ?
H16A C16 H16B 107.8 . . ?
C4 C3 H3A 119.5 . . ?
C4 C3 C2 120.9(3) . . ?
C2 C3 H3A 119.5 . . ?
O5 C22 C21 111.9(2) . . ?
O4 C22 O5 123.9(3) . . ?
O4 C22 C21 124.2(3) . . ?
O3 C18 C17 111.8(2) . . ?
O3 C18 H18A 109.3 . . ?
O3 C18 H18B 109.3 . . ?
C17 C18 H18A 109.3 . . ?
C17 C18 H18B 109.3 . . ?
H18A C18 H18B 107.9 . . ?
C3 C2 C7 118.6(3) . . ?
C3 C2 C1 120.1(3) . . ?
C7 C2 C1 121.3(3) . . ?
C6 C7 C2 121.3(3) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
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 . . ?
O5 C23 H23A 109.8 . . ?
O5 C23 H23B 109.8 . . ?
O5 C23 H23C 111.1 . . ?
O5 C23 H23D 111.1 . . ?
O5 C23 C24 109.6(4) . . ?
H23A C23 H23B 108.2 . . ?
H23C C23 H23D 109.1 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C24A C23 O5 103.4(8) . . ?
C24A C23 H23C 111.1 . . ?
C24A C23 H23D 111.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 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 N1 C8 C13 112.6(2) . . . . ?
S1 N1 C8 C9 -68.4(3) . . . . ?
S1 N1 C16 C15 -134.5(2) . . . . ?
S1 C5 C4 C3 -172.5(2) . . . . ?
S1 C5 C6 C7 173.8(2) . . . . ?
O1 S1 N1 C8 170.90(17) . . . . ?
O1 S1 N1 C16 -41.8(2) . . . . ?
O1 S1 C5 C4 -169.43(19) . . . . ?
O1 S1 C5 C6 16.4(3) . . . . ?
O2 S1 N1 C8 42.0(2) . . . . ?
O2 S1 N1 C16 -170.65(18) . . . . ?
O2 S1 C5 C4 -37.7(2) . . . . ?
O2 S1 C5 C6 148.1(2) . . . . ?
N1 S1 C5 C4 77.5(2) . . . . ?
N1 S1 C5 C6 -96.6(2) . . . . ?
N1 C8 C9 C10 -179.4(2) . . . . ?
C5 S1 N1 C8 -73.57(19) . . . . ?
C5 S1 N1 C16 73.8(2) . . . . ?
C5 C4 C3 C2 -1.3(4) . . . . ?
C5 C6 C7 C2 -1.6(5) . . . . ?
C13 C8 C9 C10 -0.5(4) . . . . ?
C13 C14 C15 C17 170.2(2) . . . . ?
C13 C14 C15 C16 -68.4(3) . . . . ?
C13 C14 C21 C20 176.7(2) . . . . ?
C13 C14 C21 C22 58.3(3) . . . . ?
C13 C12 C11 C10 -1.1(4) . . . . ?
C4 C5 C6 C7 -0.3(4) . . . . ?
C4 C3 C2 C7 -0.5(5) . . . . ?
C4 C3 C2 C1 179.4(4) . . . . ?
C8 N1 C16 C15 12.6(3) . . . . ?
C8 C13 C14 C15 50.7(3) . . . . ?
C8 C13 C14 C21 174.2(2) . . . . ?
C8 C13 C12 C11 2.9(4) . . . . ?
C14 C13 C8 N1 -0.6(3) . . . . ?
C14 C13 C8 C9 -179.5(2) . . . . ?
C14 C13 C12 C11 -180.0(3) . . . . ?
C14 C15 C17 C19 -10.0(4) . . . . ?
C14 C15 C17 C18 172.5(2) . . . . ?
C14 C15 C16 N1 37.6(3) . . . . ?
C14 C21 C22 O5 -138.7(3) . . . . ?
C14 C21 C22 O4 43.8(5) . . . . ?
C12 C13 C8 N1 176.8(2) . . . . ?
C12 C13 C8 C9 -2.1(4) . . . . ?
C12 C13 C14 C15 -126.4(3) . . . . ?
C12 C13 C14 C21 -2.9(4) . . . . ?
C12 C11 C10 C9 -1.6(4) . . . . ?
C11 C10 C9 C8 2.4(4) . . . . ?
C6 C5 C4 C3 1.7(4) . . . . ?
C15 C14 C21 C20 -62.7(3) . . . . ?
C15 C14 C21 C22 178.9(2) . . . . ?
C15 C17 C18 O3 55.9(3) . . . . ?
C20 C19 C17 C15 -1.6(4) . . . . ?
C20 C19 C17 C18 175.9(3) . . . . ?
C20 C21 C22 O5 102.3(3) . . . . ?
C20 C21 C22 O4 -75.2(4) . . . . ?
C19 C20 C21 C14 50.3(3) . . . . ?
C19 C20 C21 C22 172.3(2) . . . . ?
C19 C17 C18 O3 -121.6(3) . . . . ?
C17 C15 C16 N1 161.2(2) . . . . ?
C21 C14 C15 C17 42.6(3) . . . . ?
C21 C14 C15 C16 164.0(2) . . . . ?
C21 C20 C19 C17 -19.3(4) . . . . ?
C16 N1 C8 C13 -33.9(3) . . . . ?
C16 N1 C8 C9 145.1(2) . . . . ?
C16 C15 C17 C19 -130.6(3) . . . . ?
C16 C15 C17 C18 51.9(3) . . . . ?
C3 C2 C7 C6 2.0(5) . . . . ?
C22 O5 C23 C24 86.3(5) . . . . ?
C22 O5 C23 C24A -165.2(12) . . . . ?
C1 C2 C7 C6 -177.9(4) . . . . ?
C23 O5 C22 O4 2.9(6) . . . . ?
C23 O5 C22 C21 -174.6(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
