# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2395343'
loop_
_audit_author_name
_audit_author_address
'Chenxin Wang'
;Taizhou University
China
;
_audit_update_record             
;
2025-01-17 deposited with the CCDC.	2025-04-10 downloaded from the CCDC.
;
_audit_creation_date             2024-09-08
_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         'C26 H35 N O5 S'
_chemical_formula_sum            'C26 H35 N O5 S'
_chemical_formula_weight         473.61
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   6.13820(10)
_cell_length_b                   16.9845(3)
_cell_length_c                   12.9091(2)
_cell_angle_alpha                90
_cell_angle_beta                 101.2190(10)
_cell_angle_gamma                90
_cell_volume                     1320.11(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.49
_shelx_estimated_absorpt_T_max   0.762
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.2907
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1629 before and 0.0908 after correction.
The Ratio of minimum to maximum transmission is 0.3860.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11135
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.416
_diffrn_reflns_theta_min         3.490
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.779
_reflns_Friedel_fraction_full    0.817
_reflns_Friedel_fraction_max     0.812
_reflns_number_gt                4208
_reflns_number_total             4358
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.404
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 
;
 Flack x determined using 1735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.168(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0715
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1377P)²+0.1644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2016
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21-C22
 1.5 with sigma of 0.001
3. Rigid bond restraints
 C1, C2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O5, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 1.34
4. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.0001 and sigma for terminal atoms of 0.0002
Uanis(C22) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 C19(H19)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C21(H21A,H21B)
5.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C16(H16), C15(H15), C12(H12), C6(H6), C13(H13), C7(H7), C4(H4), C3(H3)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C26(H26A,H26B,H26C), C25(H25A,H25B,
 H25C), C24(H24A,H24B,H24C), C1(H1A,H1B,H1C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   RM
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 0.56368(17) 0.34753(18) 0.96507(8) 0.0535(4) Uani 1 1 d . U . . .
O3 O 0.8405(6) 0.2985(3) 0.6773(3) 0.0612(9) Uani 1 1 d . U . . .
O2 O 0.3288(6) 0.3611(4) 0.9385(3) 0.0732(11) Uani 1 1 d . U . . .
O1 O 0.6424(8) 0.2807(3) 1.0310(3) 0.0755(11) Uani 1 1 d . U . . .
N1 N 0.7088(7) 0.4050(3) 0.5811(3) 0.0524(9) Uani 1 1 d . U . . .
H1 H 0.6146 0.4430 0.5741 0.063 Uiso 1 1 calc R . . . .
C11 C 0.6444(6) 0.4724(3) 0.7751(3) 0.0395(7) Uani 1 1 d . U . . .
C9 C 0.5955(6) 0.3859(3) 0.7510(3) 0.0423(8) Uani 1 1 d . U . . .
C18 C 0.7305(6) 0.3581(3) 0.6672(3) 0.0418(7) Uani 1 1 d . U . . .
C19 C 0.8393(7) 0.3930(4) 0.5002(3) 0.0514(9) Uani 1 1 d . U . . .
H19 H 0.9518 0.3533 0.5275 0.062 Uiso 1 1 calc R . . . .
C16 C 0.8618(6) 0.4959(3) 0.8148(3) 0.0439(8) Uani 1 1 d . U . . .
H16 H 0.9742 0.4583 0.8258 0.053 Uiso 1 1 calc R . . . .
C15 C 0.9144(7) 0.5737(3) 0.8383(4) 0.0486(9) Uani 1 1 d . U . . .
H15 H 1.0614 0.5878 0.8639 0.058 Uiso 1 1 calc R . . . .
C10 C 0.3500(7) 0.3682(4) 0.7032(4) 0.0580(13) Uani 1 1 d . U . . .
H10A H 0.2608 0.3775 0.7553 0.087 Uiso 1 1 calc GR . . . .
H10B H 0.3354 0.3142 0.6810 0.087 Uiso 1 1 calc GR . . . .
H10C H 0.3012 0.4019 0.6435 0.087 Uiso 1 1 calc GR . . . .
C8 C 0.6757(7) 0.3333(3) 0.8482(3) 0.0461(9) Uani 1 1 d . U . . .
H8A H 0.8356 0.3392 0.8679 0.055 Uiso 1 1 calc R . . . .
H8B H 0.6470 0.2790 0.8261 0.055 Uiso 1 1 calc R . . . .
C5 C 0.6917(9) 0.4322(4) 1.0273(4) 0.0551(9) Uani 1 1 d . U . . .
C12 C 0.4827(7) 0.5302(3) 0.7590(4) 0.0512(9) Uani 1 1 d . U . . .
H12 H 0.3360 0.5166 0.7317 0.061 Uiso 1 1 calc R . . . .
O4 O 1.1371(10) 0.4704(5) 0.4588(7) 0.118(2) Uani 1 1 d . U . . .
C14 C 0.7493(8) 0.6318(3) 0.8241(4) 0.0509(9) Uani 1 1 d . U . . .
C6 C 0.9105(10) 0.4310(5) 1.0747(4) 0.0686(13) Uani 1 1 d . U . . .
H6 H 0.9926 0.3848 1.0762 0.082 Uiso 1 1 calc R . . . .
O5 O 0.8535(13) 0.5315(5) 0.5068(7) 0.123(2) Uani 1 1 d . U . . .
C17 C 0.8085(11) 0.7156(4) 0.8539(6) 0.0708(14) Uani 1 1 d . U . . .
H17A H 0.7916 0.7247 0.9253 0.106 Uiso 1 1 calc GR . . . .
H17B H 0.7121 0.7503 0.8073 0.106 Uiso 1 1 calc GR . . . .
H17C H 0.9598 0.7253 0.8482 0.106 Uiso 1 1 calc GR . . . .
C13 C 0.5364(8) 0.6090(4) 0.7832(4) 0.0577(10) Uani 1 1 d . U . . .
H13 H 0.4246 0.6468 0.7712 0.069 Uiso 1 1 calc R . . . .
C23 C 0.7028(8) 0.3597(5) 0.3939(4) 0.0651(12) Uani 1 1 d . U . . .
C20 C 0.9638(10) 0.4681(4) 0.4847(5) 0.0723(13) Uani 1 1 d . U . . .
C26 C 0.8666(12) 0.3292(6) 0.3279(5) 0.095(3) Uani 1 1 d . U . . .
H26A H 0.9719 0.3697 0.3212 0.143 Uiso 1 1 calc GR . . . .
H26B H 0.7872 0.3145 0.2590 0.143 Uiso 1 1 calc GR . . . .
H26C H 0.9435 0.2841 0.3619 0.143 Uiso 1 1 calc GR . . . .
C25 C 0.5545(13) 0.4221(7) 0.3303(6) 0.098(3) Uani 1 1 d . U . . .
H25A H 0.4582 0.4443 0.3730 0.147 Uiso 1 1 calc GR . . . .
H25B H 0.4667 0.3983 0.2685 0.147 Uiso 1 1 calc GR . . . .
H25C H 0.6453 0.4629 0.3094 0.147 Uiso 1 1 calc GR . . . .
C24 C 0.5663(14) 0.2915(6) 0.4199(6) 0.095(2) Uani 1 1 d . U . . .
H24A H 0.6591 0.2565 0.4677 0.142 Uiso 1 1 calc GR . . . .
H24B H 0.5041 0.2637 0.3562 0.142 Uiso 1 1 calc GR . . . .
H24C H 0.4486 0.3107 0.4523 0.142 Uiso 1 1 calc GR . . . .
C7 C 1.0104(14) 0.4997(6) 1.1210(5) 0.0892(18) Uani 1 1 d . U . . .
H7 H 1.1596 0.4992 1.1535 0.107 Uiso 1 1 calc R . . . .
C4 C 0.5689(12) 0.5018(4) 1.0251(5) 0.0722(14) Uani 1 1 d . U . . .
H4 H 0.4199 0.5031 0.9923 0.087 Uiso 1 1 calc R . . . .
C3 C 0.6745(17) 0.5698(5) 1.0734(7) 0.095(2) Uani 1 1 d . U . . .
H3 H 0.5930 0.6160 1.0733 0.114 Uiso 1 1 calc R . . . .
C2 C 0.887(2) 0.5695(7) 1.1189(6) 0.112(2) Uani 1 1 d . U . . .
C21 C 0.963(2) 0.6040(6) 0.4908(13) 0.135(3) Uani 1 1 d D U . . .
H21A H 1.0576 0.5960 0.4396 0.162 Uiso 1 1 calc R . . . .
H21B H 1.0559 0.6207 0.5567 0.162 Uiso 1 1 calc R . . . .
C1 C 1.0115(19) 0.6444(8) 1.1650(10) 0.122(3) Uani 1 1 d . U . . .
H1A H 1.1412 0.6299 1.2158 0.183 Uiso 1 1 calc GR . . . .
H1B H 0.9156 0.6759 1.1986 0.183 Uiso 1 1 calc GR . . . .
H1C H 1.0552 0.6741 1.1091 0.183 Uiso 1 1 calc GR . . . .
C22 C 0.794(2) 0.6663(7) 0.4519(13) 0.160(4) Uani 1 1 d D U . . .
H22A H 0.6616 0.6421 0.4131 0.241 Uiso 1 1 calc GR . . . .
H22B H 0.8527 0.7021 0.4067 0.241 Uiso 1 1 calc GR . . . .
H22C H 0.7593 0.6946 0.5110 0.241 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 1.434(4) . ?
S1 O1 1.444(4) . ?
S1 C8 1.791(4) . ?
S1 C5 1.756(6) . ?
O3 C18 1.209(5) . ?
N1 H1 0.8600 . ?
N1 C18 1.352(6) . ?
N1 C19 1.449(6) . ?
C11 C9 1.519(6) . ?
C11 C16 1.392(5) . ?
C11 C12 1.384(6) . ?
C9 C18 1.559(5) . ?
C9 C10 1.543(5) . ?
C9 C8 1.541(6) . ?
C19 H19 0.9800 . ?
C19 C23 1.568(7) . ?
C19 C20 1.520(8) . ?
C16 H16 0.9300 . ?
C16 C15 1.381(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.400(7) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 C6 1.363(8) . ?
C5 C4 1.399(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.398(8) . ?
O4 C20 1.176(9) . ?
C14 C17 1.501(7) . ?
C14 C13 1.367(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.398(10) . ?
O5 C20 1.333(10) . ?
O5 C21 1.436(15) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C13 H13 0.9300 . ?
C23 C26 1.530(8) . ?
C23 C25 1.528(9) . ?
C23 C24 1.506(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C7 H7 0.9300 . ?
C7 C2 1.402(15) . ?
C4 H4 0.9300 . ?
C4 C3 1.410(11) . ?
C3 H3 0.9300 . ?
C3 C2 1.324(14) . ?
C2 C1 1.542(16) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.4993(14) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 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 118.2(3) . . ?
O2 S1 C8 110.7(2) . . ?
O2 S1 C5 108.5(3) . . ?
O1 S1 C8 104.5(2) . . ?
O1 S1 C5 107.8(3) . . ?
C5 S1 C8 106.5(2) . . ?
C18 N1 H1 119.0 . . ?
C18 N1 C19 122.0(4) . . ?
C19 N1 H1 119.0 . . ?
C16 C11 C9 119.3(3) . . ?
C12 C11 C9 123.3(4) . . ?
C12 C11 C16 117.4(4) . . ?
C11 C9 C18 108.9(3) . . ?
C11 C9 C10 114.1(4) . . ?
C11 C9 C8 112.1(3) . . ?
C10 C9 C18 105.8(3) . . ?
C10 C9 C8 110.2(4) . . ?
C8 C9 C18 105.1(3) . . ?
O3 C18 N1 123.0(4) . . ?
O3 C18 C9 122.6(4) . . ?
N1 C18 C9 114.3(4) . . ?
N1 C19 H19 106.7 . . ?
N1 C19 C23 113.9(4) . . ?
N1 C19 C20 109.9(4) . . ?
C23 C19 H19 106.7 . . ?
C20 C19 H19 106.7 . . ?
C20 C19 C23 112.6(4) . . ?
C11 C16 H16 119.3 . . ?
C15 C16 C11 121.5(4) . . ?
C15 C16 H16 119.3 . . ?
C16 C15 H15 119.6 . . ?
C16 C15 C14 120.9(4) . . ?
C14 C15 H15 119.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S1 C8 H8A 107.4 . . ?
S1 C8 H8B 107.4 . . ?
C9 C8 S1 119.5(3) . . ?
C9 C8 H8A 107.4 . . ?
C9 C8 H8B 107.4 . . ?
H8A C8 H8B 107.0 . . ?
C6 C5 S1 120.5(5) . . ?
C6 C5 C4 120.1(6) . . ?
C4 C5 S1 119.4(5) . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 121.0(4) . . ?
C13 C12 H12 119.5 . . ?
C15 C14 C17 120.1(5) . . ?
C13 C14 C15 117.7(5) . . ?
C13 C14 C17 122.2(5) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(7) . . ?
C7 C6 H6 120.3 . . ?
C20 O5 C21 113.0(8) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(4) . . ?
C14 C13 H13 119.2 . . ?
C26 C23 C19 108.2(4) . . ?
C25 C23 C19 112.4(6) . . ?
C25 C23 C26 108.9(6) . . ?
C24 C23 C19 107.9(5) . . ?
C24 C23 C26 108.5(7) . . ?
C24 C23 C25 110.8(6) . . ?
O4 C20 C19 124.8(7) . . ?
O4 C20 O5 124.0(7) . . ?
O5 C20 C19 111.2(6) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
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 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C2 120.5(8) . . ?
C2 C7 H7 119.8 . . ?
C5 C4 H4 120.5 . . ?
C5 C4 C3 118.9(7) . . ?
C3 C4 H4 120.5 . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.5(8) . . ?
C2 C3 H3 119.3 . . ?
C7 C2 C1 117.7(9) . . ?
C3 C2 C7 119.6(9) . . ?
C3 C2 C1 122.6(10) . . ?
O5 C21 H21A 109.7 . . ?
O5 C21 H21B 109.7 . . ?
O5 C21 C22 109.9(11) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.7 . . ?
C22 C21 H21B 109.7 . . ?
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 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 C6 C7 178.2(5) . . . . ?
S1 C5 C4 C3 -178.7(5) . . . . ?
O2 S1 C8 C9 41.6(4) . . . . ?
O2 S1 C5 C6 170.2(4) . . . . ?
O2 S1 C5 C4 -11.7(5) . . . . ?
O1 S1 C8 C9 169.9(3) . . . . ?
O1 S1 C5 C6 41.1(5) . . . . ?
O1 S1 C5 C4 -140.8(4) . . . . ?
N1 C19 C23 C26 -164.8(6) . . . . ?
N1 C19 C23 C25 74.9(7) . . . . ?
N1 C19 C23 C24 -47.5(7) . . . . ?
N1 C19 C20 O4 149.3(8) . . . . ?
N1 C19 C20 O5 -29.2(7) . . . . ?
C11 C9 C18 O3 131.5(4) . . . . ?
C11 C9 C18 N1 -50.3(4) . . . . ?
C11 C9 C8 S1 60.7(4) . . . . ?
C11 C16 C15 C14 0.8(7) . . . . ?
C11 C12 C13 C14 -0.4(8) . . . . ?
C9 C11 C16 C15 -179.7(4) . . . . ?
C9 C11 C12 C13 179.5(4) . . . . ?
C18 N1 C19 C23 108.3(5) . . . . ?
C18 N1 C19 C20 -124.4(5) . . . . ?
C18 C9 C8 S1 178.8(3) . . . . ?
C19 N1 C18 O3 -8.3(7) . . . . ?
C19 N1 C18 C9 173.5(4) . . . . ?
C16 C11 C9 C18 -59.7(4) . . . . ?
C16 C11 C9 C10 -177.6(4) . . . . ?
C16 C11 C9 C8 56.2(5) . . . . ?
C16 C11 C12 C13 -0.8(7) . . . . ?
C16 C15 C14 C17 177.7(5) . . . . ?
C16 C15 C14 C13 -2.0(7) . . . . ?
C15 C14 C13 C12 1.8(7) . . . . ?
C10 C9 C18 O3 -105.4(5) . . . . ?
C10 C9 C18 N1 72.8(5) . . . . ?
C10 C9 C8 S1 -67.6(5) . . . . ?
C8 S1 C5 C6 -70.6(5) . . . . ?
C8 S1 C5 C4 107.5(4) . . . . ?
C8 C9 C18 O3 11.2(5) . . . . ?
C8 C9 C18 N1 -170.5(4) . . . . ?
C5 S1 C8 C9 -76.2(4) . . . . ?
C5 C6 C7 C2 0.0(10) . . . . ?
C5 C4 C3 C2 1.2(10) . . . . ?
C12 C11 C9 C18 120.0(4) . . . . ?
C12 C11 C9 C10 2.1(6) . . . . ?
C12 C11 C9 C8 -124.1(4) . . . . ?
C12 C11 C16 C15 0.6(6) . . . . ?
C6 C5 C4 C3 -0.6(8) . . . . ?
C6 C7 C2 C3 0.5(11) . . . . ?
C6 C7 C2 C1 -176.0(7) . . . . ?
C17 C14 C13 C12 -177.9(5) . . . . ?
C23 C19 C20 O4 -82.6(9) . . . . ?
C23 C19 C20 O5 98.9(7) . . . . ?
C20 C19 C23 C26 69.3(7) . . . . ?
C20 C19 C23 C25 -51.0(6) . . . . ?
C20 C19 C23 C24 -173.5(6) . . . . ?
C20 O5 C21 C22 145.6(11) . . . . ?
C4 C5 C6 C7 0.1(8) . . . . ?
C4 C3 C2 C7 -1.1(12) . . . . ?
C4 C3 C2 C1 175.3(8) . . . . ?
C21 O5 C20 C19 -178.6(9) . . . . ?
C21 O5 C20 O4 2.8(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
