# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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. 
# 
#######################################################################

data_mo_250108lcy_0ma
_database_code_depnum_ccdc_archive 'CCDC 2452142'
loop_
_audit_author_name
_audit_author_address
Zhuyu
;Zhengzhou University
China
;
_audit_update_record             
;
2025-05-19 deposited with the CCDC.	2025-07-29 downloaded from the CCDC.
;
_audit_creation_date             2025-01-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H25 N3 O2 S'
_chemical_formula_sum            'C26 H24 N3 O2 S'
_chemical_formula_weight         442.54
_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                   12.8910(6)
_cell_length_b                   8.2439(3)
_cell_length_c                   21.5146(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.477(2)
_cell_angle_gamma                90
_cell_volume                     2282.19(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.11
_cell_measurement_theta_min      3.12
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1151 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.8977.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            72813
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_min         2.646
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4293
_reflns_number_total             5611
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5611
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0529
_refine_ls_restrained_S_all      1.027
_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)+(0.0850P)²+0.7145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1511
_refine_ls_wR_factor_ref         0.1636
_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. Rigid body (RIGU) restrains
 O2, O4, O3, O1, S1, S2
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0001
3. Others
 Sof(S1)=Sof(O2)=Sof(O1)=1-FVAR(1)
 Sof(S2)=Sof(O4)=Sof(O3)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C16(H16)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C17(H17A,H17B), C19(H19A,H19B), C18(H18A,H18B)
4.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C11(H11), C26(H26), C4(H4), C23(H23), C14(H14), C25(H25), C24(H24),
 C12(H12), C13(H13), C6(H6), C3(H3), C7(H7)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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
N2 N 0.15135(12) 0.89510(19) 0.56018(8) 0.0548(4) Uani 1 1 d . . . . .
H2 H 0.091606 0.936527 0.549703 0.066 Uiso 1 1 calc R U . . .
N3 N 0.38968(12) 0.49207(18) 0.57689(9) 0.0568(4) Uani 1 1 d . . . . .
N1 N 0.20690(12) 0.8217(2) 0.45961(7) 0.0555(4) Uani 1 1 d . . . . .
C10 C 0.28910(13) 0.80683(19) 0.62232(8) 0.0446(4) Uani 1 1 d . . . . .
C9 C 0.30855(12) 0.75814(19) 0.55647(8) 0.0412(3) Uani 1 1 d . . . . .
C8 C 0.21518(13) 0.8321(2) 0.51992(8) 0.0464(4) Uani 1 1 d . . . . .
C20 C 0.41295(13) 0.8161(2) 0.53388(8) 0.0455(4) Uani 1 1 d . . . . .
H20A H 0.412712 0.803685 0.489040 0.055 Uiso 1 1 calc R U . . .
H20B H 0.422194 0.930239 0.543601 0.055 Uiso 1 1 calc R U . . .
C21 C 0.50220(12) 0.7205(2) 0.56429(8) 0.0439(4) Uani 1 1 d . . . . .
C11 C 0.34766(16) 0.7900(2) 0.67787(9) 0.0548(4) Uani 1 1 d . . . . .
H11 H 0.411922 0.738441 0.679073 0.066 Uiso 1 1 calc R U . . .
C22 C 0.48642(13) 0.5596(2) 0.58375(8) 0.0462(4) Uani 1 1 d . . . . .
C16 C 0.30320(13) 0.5731(2) 0.54407(9) 0.0457(4) Uani 1 1 d . . . . .
H16 H 0.307288 0.554237 0.499314 0.055 Uiso 1 1 calc R U . . .
C5 C 0.09233(13) 0.7218(2) 0.36280(9) 0.0498(4) Uani 1 1 d . . . . .
C26 C 0.59983(14) 0.7883(3) 0.57470(9) 0.0558(5) Uani 1 1 d . . . . .
H26 H 0.610604 0.894738 0.562238 0.067 Uiso 1 1 calc R U . . .
C15 C 0.19380(15) 0.8854(2) 0.62172(9) 0.0507(4) Uani 1 1 d . . . . .
C4 C 0.05767(16) 0.5703(3) 0.37872(11) 0.0636(5) Uani 1 1 d . . . . .
H4 H 0.039024 0.549874 0.419070 0.076 Uiso 1 1 calc R U . . .
C23 C 0.57021(16) 0.4748(3) 0.61264(9) 0.0591(5) Uani 1 1 d . . . . .
H23 H 0.560824 0.368571 0.625669 0.071 Uiso 1 1 calc R U . . .
C14 C 0.15303(19) 0.9448(3) 0.67517(11) 0.0670(6) Uani 1 1 d . . . . .
H14 H 0.088324 0.994892 0.674091 0.080 Uiso 1 1 calc R U . . .
C17 C 0.20964(16) 0.4820(3) 0.56624(11) 0.0630(5) Uani 1 1 d . . . . .
H17A H 0.151287 0.487302 0.535645 0.076 Uiso 1 1 calc R U . . .
H17B H 0.188562 0.524974 0.605503 0.076 Uiso 1 1 calc R U . . .
C19 C 0.36359(18) 0.3280(2) 0.59498(11) 0.0646(6) Uani 1 1 d . . . . .
H19A H 0.373644 0.314166 0.639718 0.077 Uiso 1 1 calc R U . . .
H19B H 0.406005 0.249254 0.574640 0.077 Uiso 1 1 calc R U . . .
C25 C 0.68213(15) 0.7025(3) 0.60315(10) 0.0688(6) Uani 1 1 d . . . . .
H25 H 0.747289 0.750317 0.609308 0.083 Uiso 1 1 calc R U . . .
C24 C 0.66619(16) 0.5465(3) 0.62202(10) 0.0691(6) Uani 1 1 d . . . . .
H24 H 0.720845 0.488344 0.641414 0.083 Uiso 1 1 calc R U . . .
C12 C 0.3087(2) 0.8516(3) 0.73200(10) 0.0662(6) Uani 1 1 d . . . . .
H12 H 0.347692 0.842321 0.769642 0.079 Uiso 1 1 calc R U . . .
C13 C 0.2127(2) 0.9263(3) 0.73032(10) 0.0718(6) Uani 1 1 d . . . . .
H13 H 0.187651 0.965056 0.767124 0.086 Uiso 1 1 calc R U . . .
C6 C 0.11895(19) 0.7533(3) 0.30388(10) 0.0727(6) Uani 1 1 d . . . . .
H6 H 0.141889 0.855919 0.293094 0.087 Uiso 1 1 calc R U . . .
C18 C 0.2502(2) 0.3093(3) 0.57376(13) 0.0762(7) Uani 1 1 d . . . . .
H18A H 0.212901 0.250918 0.604559 0.091 Uiso 1 1 calc R U . . .
H18B H 0.242895 0.251145 0.534535 0.091 Uiso 1 1 calc R U . . .
C3 C 0.05079(19) 0.4498(3) 0.33481(16) 0.0867(8) Uani 1 1 d . . . . .
H3 H 0.027414 0.347427 0.345501 0.104 Uiso 1 1 calc R U . . .
C7 C 0.1113(2) 0.6300(5) 0.26015(12) 0.0984(10) Uani 1 1 d . . . . .
H7 H 0.129228 0.650593 0.219666 0.118 Uiso 1 1 calc R U . . .
C2 C 0.0780(2) 0.4789(5) 0.27538(16) 0.0990(11) Uani 1 1 d . . . . .
C1 C 0.0704(4) 0.3482(7) 0.2251(2) 0.185(3) Uani 1 1 d . . . . .
H1A H 0.107306 0.253186 0.239823 0.278 Uiso 1 1 calc R U . . .
H1B H 0.100337 0.387779 0.188264 0.278 Uiso 1 1 calc R U . . .
H1C H -0.001299 0.321297 0.215645 0.278 Uiso 1 1 calc R U . . .
S1 S 0.0945(4) 0.8691(5) 0.4241(3) 0.0646(10) Uani 0.501(10) 1 d . . P A 2
S2 S 0.1083(4) 0.8776(4) 0.4160(2) 0.0563(8) Uani 0.499(10) 1 d . . P A 1
O4 O 0.1322(5) 1.0220(4) 0.3807(3) 0.0678(11) Uani 0.499(10) 1 d . . P A 1
O3 O 0.0140(4) 0.8891(7) 0.4508(2) 0.0638(11) Uani 0.499(10) 1 d . . P A 1
O2 O 0.0972(4) 1.0295(5) 0.3991(3) 0.0694(11) Uani 0.501(10) 1 d . . P A 2
O1 O 0.0081(3) 0.8326(7) 0.4615(2) 0.0611(10) Uani 0.501(10) 1 d . . 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
N2 H2 0.8600 . ?
N2 C8 1.336(2) . ?
N2 C15 1.404(2) . ?
N3 C22 1.365(2) . ?
N3 C16 1.446(2) . ?
N3 C19 1.453(2) . ?
N1 C8 1.298(2) . ?
N1 S1 1.643(4) . ?
N1 S2 1.601(4) . ?
C10 C9 1.508(2) . ?
C10 C11 1.381(2) . ?
C10 C15 1.388(2) . ?
C9 C8 1.524(2) . ?
C9 C20 1.535(2) . ?
C9 C16 1.550(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.510(2) . ?
C21 C22 1.410(2) . ?
C21 C26 1.383(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(3) . ?
C22 C23 1.400(2) . ?
C16 H16 0.9800 . ?
C16 C17 1.522(2) . ?
C5 C4 1.377(3) . ?
C5 C6 1.358(3) . ?
C5 S1 1.792(5) . ?
C5 S2 1.724(4) . ?
C26 H26 0.9300 . ?
C26 C25 1.387(3) . ?
C15 C14 1.383(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.370(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.375(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.522(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.512(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.368(4) . ?
C24 H24 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.384(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C3 H3 0.9300 . ?
C3 C2 1.367(5) . ?
C7 H7 0.9300 . ?
C7 C2 1.364(5) . ?
C2 C1 1.526(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
S1 O2 1.429(5) . ?
S1 O1 1.445(6) . ?
S2 O4 1.455(5) . ?
S2 O3 1.470(6) . ?

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
C8 N2 H2 124.2 . . ?
C8 N2 C15 111.67(14) . . ?
C15 N2 H2 124.2 . . ?
C22 N3 C16 122.45(14) . . ?
C22 N3 C19 125.12(16) . . ?
C16 N3 C19 112.12(16) . . ?
C8 N1 S1 117.8(2) . . ?
C8 N1 S2 125.6(2) . . ?
C11 C10 C9 132.28(16) . . ?
C11 C10 C15 119.46(17) . . ?
C15 C10 C9 108.24(15) . . ?
C10 C9 C8 101.95(13) . . ?
C10 C9 C20 114.43(14) . . ?
C10 C9 C16 114.56(14) . . ?
C8 C9 C20 113.10(14) . . ?
C8 C9 C16 106.23(13) . . ?
C20 C9 C16 106.41(13) . . ?
N2 C8 C9 108.61(15) . . ?
N1 C8 N2 131.09(16) . . ?
N1 C8 C9 120.25(15) . . ?
C9 C20 H20A 109.4 . . ?
C9 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C21 C20 C9 111.12(13) . . ?
C21 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C22 C21 C20 119.98(14) . . ?
C26 C21 C20 121.41(16) . . ?
C26 C21 C22 118.60(15) . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 118.77(19) . . ?
C12 C11 H11 120.6 . . ?
N3 C22 C21 119.92(14) . . ?
N3 C22 C23 121.31(17) . . ?
C23 C22 C21 118.70(17) . . ?
N3 C16 C9 110.22(14) . . ?
N3 C16 H16 108.7 . . ?
N3 C16 C17 102.79(15) . . ?
C9 C16 H16 108.7 . . ?
C17 C16 C9 117.37(15) . . ?
C17 C16 H16 108.7 . . ?
C4 C5 S1 115.0(3) . . ?
C4 C5 S2 122.6(2) . . ?
C6 C5 C4 120.65(19) . . ?
C6 C5 S1 124.3(3) . . ?
C6 C5 S2 116.8(3) . . ?
C21 C26 H26 119.0 . . ?
C21 C26 C25 122.0(2) . . ?
C25 C26 H26 119.0 . . ?
C10 C15 N2 109.23(16) . . ?
C14 C15 N2 128.19(18) . . ?
C14 C15 C10 122.57(19) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 120.93(19) . . ?
C24 C23 H23 119.5 . . ?
C15 C14 H14 121.5 . . ?
C13 C14 C15 117.1(2) . . ?
C13 C14 H14 121.5 . . ?
C16 C17 H17A 111.2 . . ?
C16 C17 H17B 111.2 . . ?
C16 C17 C18 102.77(16) . . ?
H17A C17 H17B 109.1 . . ?
C18 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
N3 C19 H19A 110.9 . . ?
N3 C19 H19B 110.9 . . ?
N3 C19 C18 104.44(17) . . ?
H19A C19 H19B 108.9 . . ?
C18 C19 H19A 110.9 . . ?
C18 C19 H19B 110.9 . . ?
C26 C25 H25 120.5 . . ?
C24 C25 C26 119.09(19) . . ?
C24 C25 H25 120.5 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.70(18) . . ?
C25 C24 H24 119.6 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.6(2) . . ?
C13 C12 H12 119.7 . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.5(2) . . ?
C12 C13 H13 119.2 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.8(3) . . ?
C7 C6 H6 120.6 . . ?
C17 C18 H18A 110.8 . . ?
C17 C18 H18B 110.8 . . ?
C19 C18 C17 104.85(16) . . ?
C19 C18 H18A 110.8 . . ?
C19 C18 H18B 110.8 . . ?
H18A C18 H18B 108.9 . . ?
C4 C3 H3 119.7 . . ?
C4 C3 C2 120.5(3) . . ?
C2 C3 H3 119.7 . . ?
C6 C7 H7 119.4 . . ?
C2 C7 C6 121.2(3) . . ?
C2 C7 H7 119.4 . . ?
C3 C2 C1 122.0(4) . . ?
C7 C2 C3 119.2(2) . . ?
C7 C2 C1 118.8(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 . . ?
N1 S1 C5 98.9(2) . . ?
O2 S1 N1 110.8(4) . . ?
O2 S1 C5 110.5(3) . . ?
O2 S1 O1 116.0(4) . . ?
O1 S1 N1 112.3(3) . . ?
O1 S1 C5 106.9(3) . . ?
N1 S2 C5 103.52(19) . . ?
O4 S2 N1 110.9(4) . . ?
O4 S2 C5 106.5(3) . . ?
O4 S2 O3 114.9(3) . . ?
O3 S2 N1 111.8(3) . . ?
O3 S2 C5 108.5(3) . . ?

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
N2 C15 C14 C13 -177.0(2) . . . . ?
N3 C22 C23 C24 -176.86(19) . . . . ?
N3 C16 C17 C18 -34.6(2) . . . . ?
N3 C19 C18 C17 -20.0(2) . . . . ?
C10 C9 C8 N2 -5.40(18) . . . . ?
C10 C9 C8 N1 176.81(17) . . . . ?
C10 C9 C20 C21 72.78(18) . . . . ?
C10 C9 C16 N3 -68.55(18) . . . . ?
C10 C9 C16 C17 48.6(2) . . . . ?
C10 C11 C12 C13 0.8(3) . . . . ?
C10 C15 C14 C13 1.5(3) . . . . ?
C9 C10 C11 C12 178.69(19) . . . . ?
C9 C10 C15 N2 -1.6(2) . . . . ?
C9 C10 C15 C14 179.70(18) . . . . ?
C9 C20 C21 C22 28.2(2) . . . . ?
C9 C20 C21 C26 -150.63(17) . . . . ?
C9 C16 C17 C18 -155.74(17) . . . . ?
C8 N2 C15 C10 -2.1(2) . . . . ?
C8 N2 C15 C14 176.5(2) . . . . ?
C8 N1 S1 C5 -143.7(2) . . . . ?
C8 N1 S1 O2 100.3(4) . . . . ?
C8 N1 S1 O1 -31.2(4) . . . . ?
C8 N1 S2 C5 -136.7(3) . . . . ?
C8 N1 S2 O4 109.5(4) . . . . ?
C8 N1 S2 O3 -20.1(4) . . . . ?
C8 C9 C20 C21 -171.04(14) . . . . ?
C8 C9 C16 N3 179.73(15) . . . . ?
C8 C9 C16 C17 -63.1(2) . . . . ?
C20 C9 C8 N2 -128.77(16) . . . . ?
C20 C9 C8 N1 53.4(2) . . . . ?
C20 C9 C16 N3 58.95(18) . . . . ?
C20 C9 C16 C17 176.09(16) . . . . ?
C20 C21 C22 N3 -2.1(3) . . . . ?
C20 C21 C22 C23 -179.05(17) . . . . ?
C20 C21 C26 C25 179.32(19) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C21 C26 C25 C24 -0.6(3) . . . . ?
C11 C10 C9 C8 -174.23(19) . . . . ?
C11 C10 C9 C20 -51.8(3) . . . . ?
C11 C10 C9 C16 71.5(2) . . . . ?
C11 C10 C15 N2 177.01(16) . . . . ?
C11 C10 C15 C14 -1.7(3) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C22 N3 C16 C9 -36.6(2) . . . . ?
C22 N3 C16 C17 -162.43(18) . . . . ?
C22 N3 C19 C18 -176.2(2) . . . . ?
C22 C21 C26 C25 0.5(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C16 N3 C22 C21 6.8(3) . . . . ?
C16 N3 C22 C23 -176.34(17) . . . . ?
C16 N3 C19 C18 -2.4(2) . . . . ?
C16 C9 C8 N2 114.87(16) . . . . ?
C16 C9 C8 N1 -62.9(2) . . . . ?
C16 C9 C20 C21 -54.79(18) . . . . ?
C16 C17 C18 C19 33.9(2) . . . . ?
C5 C4 C3 C2 0.0(4) . . . . ?
C5 C6 C7 C2 -0.1(4) . . . . ?
C26 C21 C22 N3 176.77(18) . . . . ?
C26 C21 C22 C23 -0.2(3) . . . . ?
C26 C25 C24 C23 0.5(3) . . . . ?
C15 N2 C8 N1 -177.7(2) . . . . ?
C15 N2 C8 C9 4.9(2) . . . . ?
C15 C10 C9 C8 4.10(18) . . . . ?
C15 C10 C9 C20 126.56(15) . . . . ?
C15 C10 C9 C16 -110.15(16) . . . . ?
C15 C10 C11 C12 0.5(3) . . . . ?
C15 C14 C13 C12 -0.1(4) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C4 C5 S1 N1 83.2(3) . . . . ?
C4 C5 S1 O2 -160.6(3) . . . . ?
C4 C5 S1 O1 -33.5(3) . . . . ?
C4 C5 S2 N1 70.4(4) . . . . ?
C4 C5 S2 O4 -172.6(3) . . . . ?
C4 C5 S2 O3 -48.4(3) . . . . ?
C4 C3 C2 C7 -0.6(4) . . . . ?
C4 C3 C2 C1 -179.4(3) . . . . ?
C19 N3 C22 C21 179.93(18) . . . . ?
C19 N3 C22 C23 -3.2(3) . . . . ?
C19 N3 C16 C9 149.51(16) . . . . ?
C19 N3 C16 C17 23.6(2) . . . . ?
C6 C5 C4 C3 0.5(3) . . . . ?
C6 C5 S1 N1 -98.9(3) . . . . ?
C6 C5 S1 O2 17.3(4) . . . . ?
C6 C5 S1 O1 144.4(3) . . . . ?
C6 C5 S2 N1 -107.5(3) . . . . ?
C6 C5 S2 O4 9.5(4) . . . . ?
C6 C5 S2 O3 133.7(3) . . . . ?
C6 C7 C2 C3 0.7(4) . . . . ?
C6 C7 C2 C1 179.5(3) . . . . ?
S1 N1 C8 N2 -9.7(4) . . . . ?
S1 N1 C8 C9 167.5(2) . . . . ?
S1 C5 C4 C3 178.6(2) . . . . ?
S1 C5 C6 C7 -178.3(3) . . . . ?
S2 N1 C8 N2 -3.7(4) . . . . ?
S2 N1 C8 C9 173.5(2) . . . . ?
S2 C5 C4 C3 -177.3(2) . . . . ?
S2 C5 C6 C7 177.5(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
