# Supplementary Information (SI) for ChemComm.
# 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. 
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data_mo_gp_py_102_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2445211'
loop_
_audit_author_name
_audit_author_address
'Pooja Yadav'
;IISER Tirupati
India
;
_audit_update_record             
;
2025-04-19 deposited with the CCDC.	2025-08-29 downloaded from the CCDC.
;
_audit_creation_date             2024-10-14
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        'QUINOLINE DERIVATIVE'
_chemical_formula_moiety         'C37 H31 N O4 S2'
_chemical_formula_sum            'C37 H31 N O4 S2'
_chemical_formula_weight         617.75
_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      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                   11.1541(5)
_cell_length_b                   11.8712(6)
_cell_length_c                   12.7603(6)
_cell_angle_alpha                64.127(2)
_cell_angle_beta                 81.601(2)
_cell_angle_gamma                81.316(2)
_cell_volume                     1496.72(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0979 before and 0.0471 after correction.
The Ratio of minimum to maximum transmission is 0.9348.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.006
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            46165
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         1.854
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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                4895
_reflns_number_total             5290
_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-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.292
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0315
_refine_ls_restrained_S_all      1.043
_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)+(0.0402P)²+0.9212P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0846
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C14(H14), C15(H15), C16(H16), C17(H17),
 C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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_1 S 0.96303(3) 0.55482(3) 0.26575(3) 0.01756(10) Uani 1 1 d . . . . .
S2_1 S 0.77407(3) 0.90651(3) 0.46808(3) 0.01662(10) Uani 1 1 d . . . . .
O1_1 O 1.04189(9) 0.63513(10) 0.17308(9) 0.0223(2) Uani 1 1 d . . . . .
O2_1 O 1.01106(9) 0.47386(10) 0.37501(9) 0.0241(2) Uani 1 1 d . . . . .
O3_1 O 0.68053(9) 0.98135(10) 0.39269(9) 0.0207(2) Uani 1 1 d . . . . .
O4_1 O 0.88665(9) 0.95975(10) 0.45383(9) 0.0227(2) Uani 1 1 d . . . . .
N1_1 N 0.84635(11) 0.64273(11) 0.29674(10) 0.0181(3) Uani 1 1 d . . . . .
C1_1 C 0.90619(13) 0.45835(14) 0.21538(13) 0.0185(3) Uani 1 1 d . . . . .
C2_1 C 0.88043(14) 0.50544(15) 0.09938(13) 0.0225(3) Uani 1 1 d . . . . .
H2_1 H 0.889253 0.591027 0.047870 0.027 Uiso 1 1 calc R U . . .
C3_1 C 0.84196(15) 0.42677(16) 0.05976(14) 0.0263(3) Uani 1 1 d . . . . .
H3_1 H 0.822719 0.459387 -0.018915 0.032 Uiso 1 1 calc R U . . .
C4_1 C 0.83096(15) 0.30057(16) 0.13323(15) 0.0279(4) Uani 1 1 d . . . . .
C5_1 C 0.85654(15) 0.25572(15) 0.24891(15) 0.0284(4) Uani 1 1 d . . . . .
H5_1 H 0.848701 0.169886 0.300218 0.034 Uiso 1 1 calc R U . . .
C6_1 C 0.89324(14) 0.33366(15) 0.29088(14) 0.0239(3) Uani 1 1 d . . . . .
H6_1 H 0.909309 0.301984 0.370379 0.029 Uiso 1 1 calc R U . . .
C7_1 C 0.78494(13) 0.58174(13) 0.41736(12) 0.0178(3) Uani 1 1 d . . . . .
H7A_1 H 0.845857 0.528917 0.472810 0.021 Uiso 1 1 calc R U . . .
H7B_1 H 0.725033 0.527221 0.419045 0.021 Uiso 1 1 calc R U . . .
C8_1 C 0.72025(12) 0.68526(13) 0.45289(12) 0.0161(3) Uani 1 1 d . . . . .
C9_1 C 0.62469(13) 0.75111(13) 0.36696(13) 0.0168(3) Uani 1 1 d . . . . .
C10_1 C 0.67090(13) 0.80305(14) 0.24388(13) 0.0180(3) Uani 1 1 d . . . . .
C11_1 C 0.78363(13) 0.75063(13) 0.20931(13) 0.0182(3) Uani 1 1 d . . . . .
C12_1 C 0.79465(19) 0.21383(19) 0.08793(18) 0.0406(5) Uani 1 1 d . . . . .
H12A_1 H 0.774058 0.134848 0.153929 0.061 Uiso 1 1 calc R U . . .
H12B_1 H 0.862542 0.196313 0.037333 0.061 Uiso 1 1 calc R U . . .
H12C_1 H 0.723738 0.253927 0.043090 0.061 Uiso 1 1 calc R U . . .
C13_1 C 0.64488(13) 0.63118(13) 0.56888(13) 0.0167(3) Uani 1 1 d . . . . .
C14_1 C 0.68059(13) 0.56359(14) 0.68033(13) 0.0196(3) Uani 1 1 d . . . . .
H14_1 H 0.764415 0.541987 0.693188 0.024 Uiso 1 1 calc R U . . .
C15_1 C 0.59071(14) 0.52763(14) 0.77389(13) 0.0227(3) Uani 1 1 d . . . . .
H15_1 H 0.613404 0.482559 0.851575 0.027 Uiso 1 1 calc R U . . .
C16_1 C 0.46815(14) 0.55732(14) 0.75418(14) 0.0239(3) Uani 1 1 d . . . . .
H16_1 H 0.407980 0.531272 0.818677 0.029 Uiso 1 1 calc R U . . .
C17_1 C 0.43243(13) 0.62436(14) 0.64186(14) 0.0212(3) Uani 1 1 d . . . . .
H17_1 H 0.348556 0.643219 0.628871 0.025 Uiso 1 1 calc R U . . .
C18_1 C 0.52152(13) 0.66345(13) 0.54866(13) 0.0182(3) Uani 1 1 d . . . . .
C19_1 C 0.51107(13) 0.73565(13) 0.42233(13) 0.0178(3) Uani 1 1 d . . . . .
C20_1 C 0.81837(12) 0.76598(13) 0.44867(12) 0.0164(3) Uani 1 1 d . . . . .
H20A_1 H 0.866870 0.789151 0.372043 0.020 Uiso 1 1 calc R U . . .
H20B_1 H 0.873755 0.711609 0.509294 0.020 Uiso 1 1 calc R U . . .
C21_1 C 0.71379(13) 0.86062(13) 0.61425(13) 0.0178(3) Uani 1 1 d . . . . .
C22_1 C 0.79343(14) 0.81507(14) 0.70106(13) 0.0220(3) Uani 1 1 d . . . . .
H22_1 H 0.878993 0.811809 0.681455 0.026 Uiso 1 1 calc R U . . .
C23_1 C 0.74617(15) 0.77459(15) 0.81634(14) 0.0251(3) Uani 1 1 d . . . . .
H23_1 H 0.800035 0.742582 0.876306 0.030 Uiso 1 1 calc R U . . .
C24_1 C 0.62090(15) 0.77985(14) 0.84634(13) 0.0238(3) Uani 1 1 d . . . . .
C25_1 C 0.54336(14) 0.83040(14) 0.75708(13) 0.0222(3) Uani 1 1 d . . . . .
H25_1 H 0.457826 0.837711 0.776154 0.027 Uiso 1 1 calc R U . . .
C26_1 C 0.58886(13) 0.87014(13) 0.64111(13) 0.0190(3) Uani 1 1 d . . . . .
H26_1 H 0.535280 0.903433 0.580841 0.023 Uiso 1 1 calc R U . . .
C27_1 C 0.61085(14) 0.90986(14) 0.16020(13) 0.0211(3) Uani 1 1 d . . . . .
H27_1 H 0.534951 0.945001 0.182987 0.025 Uiso 1 1 calc R U . . .
C28_1 C 0.83269(14) 0.80954(15) 0.09325(13) 0.0231(3) Uani 1 1 d . . . . .
H28_1 H 0.909360 0.776878 0.069257 0.028 Uiso 1 1 calc R U . . .
C29_1 C 0.77080(15) 0.91501(15) 0.01281(14) 0.0258(3) Uani 1 1 d . . . . .
H29_1 H 0.805287 0.953370 -0.065774 0.031 Uiso 1 1 calc R U . . .
C30_1 C 0.65951(15) 0.96502(15) 0.04560(14) 0.0244(3) Uani 1 1 d . . . . .
H30_1 H 0.617023 1.036588 -0.010207 0.029 Uiso 1 1 calc R U . . .
C31_1 C 0.39208(13) 0.77056(14) 0.37229(13) 0.0195(3) Uani 1 1 d . . . . .
C32_1 C 0.37120(14) 0.73504(14) 0.28638(14) 0.0230(3) Uani 1 1 d . . . . .
H32_1 H 0.435571 0.692767 0.255603 0.028 Uiso 1 1 calc R U . . .
C33_1 C 0.25703(15) 0.76102(15) 0.24552(15) 0.0270(4) Uani 1 1 d . . . . .
H33_1 H 0.243350 0.735754 0.187478 0.032 Uiso 1 1 calc R U . . .
C34_1 C 0.16272(14) 0.82380(15) 0.28914(15) 0.0274(4) Uani 1 1 d . . . . .
H34_1 H 0.084666 0.841467 0.260882 0.033 Uiso 1 1 calc R U . . .
C35_1 C 0.18227(14) 0.86077(15) 0.37388(14) 0.0256(3) Uani 1 1 d . . . . .
H35_1 H 0.118018 0.904486 0.403266 0.031 Uiso 1 1 calc R U . . .
C36_1 C 0.29633(14) 0.83353(14) 0.41562(14) 0.0220(3) Uani 1 1 d . . . . .
H36_1 H 0.309383 0.858035 0.474356 0.026 Uiso 1 1 calc R U . . .
C37_1 C 0.56974(17) 0.72799(17) 0.97223(14) 0.0318(4) Uani 1 1 d . . . . .
H37A_1 H 0.502344 0.786512 0.982800 0.048 Uiso 1 1 calc R U . . .
H37B_1 H 0.633589 0.717214 1.021993 0.048 Uiso 1 1 calc R U . . .
H37C_1 H 0.539944 0.646446 0.993963 0.048 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_1 O1_1 1.4305(11) . ?
S1_1 O2_1 1.4310(11) . ?
S1_1 N1_1 1.6550(12) . ?
S1_1 C1_1 1.7626(15) . ?
S2_1 O3_1 1.4390(10) . ?
S2_1 O4_1 1.4429(11) . ?
S2_1 C20_1 1.7789(14) . ?
S2_1 C21_1 1.7564(15) . ?
N1_1 C7_1 1.4938(18) . ?
N1_1 C11_1 1.4439(18) . ?
C1_1 C2_1 1.393(2) . ?
C1_1 C6_1 1.385(2) . ?
C2_1 H2_1 0.9500 . ?
C2_1 C3_1 1.381(2) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.391(2) . ?
C4_1 C5_1 1.391(2) . ?
C4_1 C12_1 1.507(2) . ?
C5_1 H5_1 0.9500 . ?
C5_1 C6_1 1.386(2) . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7A_1 0.9900 . ?
C7_1 H7B_1 0.9900 . ?
C7_1 C8_1 1.5361(19) . ?
C8_1 C9_1 1.5137(19) . ?
C8_1 C13_1 1.5099(19) . ?
C8_1 C20_1 1.5406(19) . ?
C9_1 C10_1 1.458(2) . ?
C9_1 C19_1 1.354(2) . ?
C10_1 C11_1 1.416(2) . ?
C10_1 C27_1 1.403(2) . ?
C11_1 C28_1 1.399(2) . ?
C12_1 H12A_1 0.9800 . ?
C12_1 H12B_1 0.9800 . ?
C12_1 H12C_1 0.9800 . ?
C13_1 C14_1 1.378(2) . ?
C13_1 C18_1 1.402(2) . ?
C14_1 H14_1 0.9500 . ?
C14_1 C15_1 1.395(2) . ?
C15_1 H15_1 0.9500 . ?
C15_1 C16_1 1.391(2) . ?
C16_1 H16_1 0.9500 . ?
C16_1 C17_1 1.386(2) . ?
C17_1 H17_1 0.9500 . ?
C17_1 C18_1 1.389(2) . ?
C18_1 C19_1 1.472(2) . ?
C19_1 C31_1 1.480(2) . ?
C20_1 H20A_1 0.9900 . ?
C20_1 H20B_1 0.9900 . ?
C21_1 C22_1 1.389(2) . ?
C21_1 C26_1 1.385(2) . ?
C22_1 H22_1 0.9500 . ?
C22_1 C23_1 1.380(2) . ?
C23_1 H23_1 0.9500 . ?
C23_1 C24_1 1.393(2) . ?
C24_1 C25_1 1.393(2) . ?
C24_1 C37_1 1.503(2) . ?
C25_1 H25_1 0.9500 . ?
C25_1 C26_1 1.383(2) . ?
C26_1 H26_1 0.9500 . ?
C27_1 H27_1 0.9500 . ?
C27_1 C30_1 1.379(2) . ?
C28_1 H28_1 0.9500 . ?
C28_1 C29_1 1.386(2) . ?
C29_1 H29_1 0.9500 . ?
C29_1 C30_1 1.382(2) . ?
C30_1 H30_1 0.9500 . ?
C31_1 C32_1 1.393(2) . ?
C31_1 C36_1 1.397(2) . ?
C32_1 H32_1 0.9500 . ?
C32_1 C33_1 1.387(2) . ?
C33_1 H33_1 0.9500 . ?
C33_1 C34_1 1.388(2) . ?
C34_1 H34_1 0.9500 . ?
C34_1 C35_1 1.386(2) . ?
C35_1 H35_1 0.9500 . ?
C35_1 C36_1 1.389(2) . ?
C36_1 H36_1 0.9500 . ?
C37_1 H37A_1 0.9800 . ?
C37_1 H37B_1 0.9800 . ?
C37_1 H37C_1 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_1 S1_1 O2_1 118.66(6) . . ?
O1_1 S1_1 N1_1 108.84(6) . . ?
O1_1 S1_1 C1_1 108.07(7) . . ?
O2_1 S1_1 N1_1 105.69(6) . . ?
O2_1 S1_1 C1_1 107.12(7) . . ?
N1_1 S1_1 C1_1 108.05(7) . . ?
O3_1 S2_1 O4_1 118.46(6) . . ?
O3_1 S2_1 C20_1 109.58(6) . . ?
O3_1 S2_1 C21_1 108.91(7) . . ?
O4_1 S2_1 C20_1 104.73(6) . . ?
O4_1 S2_1 C21_1 107.87(7) . . ?
C21_1 S2_1 C20_1 106.67(7) . . ?
C7_1 N1_1 S1_1 114.43(9) . . ?
C11_1 N1_1 S1_1 123.78(10) . . ?
C11_1 N1_1 C7_1 119.26(11) . . ?
C2_1 C1_1 S1_1 120.25(12) . . ?
C6_1 C1_1 S1_1 119.23(12) . . ?
C6_1 C1_1 C2_1 120.45(14) . . ?
C1_1 C2_1 H2_1 120.2 . . ?
C3_1 C2_1 C1_1 119.52(15) . . ?
C3_1 C2_1 H2_1 120.2 . . ?
C2_1 C3_1 H3_1 119.5 . . ?
C2_1 C3_1 C4_1 121.05(15) . . ?
C4_1 C3_1 H3_1 119.5 . . ?
C3_1 C4_1 C5_1 118.45(15) . . ?
C3_1 C4_1 C12_1 120.77(16) . . ?
C5_1 C4_1 C12_1 120.77(16) . . ?
C4_1 C5_1 H5_1 119.3 . . ?
C6_1 C5_1 C4_1 121.37(15) . . ?
C6_1 C5_1 H5_1 119.3 . . ?
C1_1 C6_1 C5_1 119.14(15) . . ?
C1_1 C6_1 H6_1 120.4 . . ?
C5_1 C6_1 H6_1 120.4 . . ?
N1_1 C7_1 H7A_1 110.0 . . ?
N1_1 C7_1 H7B_1 110.0 . . ?
N1_1 C7_1 C8_1 108.52(11) . . ?
H7A_1 C7_1 H7B_1 108.4 . . ?
C8_1 C7_1 H7A_1 110.0 . . ?
C8_1 C7_1 H7B_1 110.0 . . ?
C7_1 C8_1 C20_1 107.23(11) . . ?
C9_1 C8_1 C7_1 103.97(11) . . ?
C9_1 C8_1 C20_1 116.14(12) . . ?
C13_1 C8_1 C7_1 111.71(11) . . ?
C13_1 C8_1 C9_1 102.85(11) . . ?
C13_1 C8_1 C20_1 114.52(12) . . ?
C10_1 C9_1 C8_1 115.42(12) . . ?
C19_1 C9_1 C8_1 110.99(13) . . ?
C19_1 C9_1 C10_1 133.05(13) . . ?
C11_1 C10_1 C9_1 119.35(13) . . ?
C27_1 C10_1 C9_1 121.43(13) . . ?
C27_1 C10_1 C11_1 119.03(13) . . ?
C10_1 C11_1 N1_1 118.62(13) . . ?
C28_1 C11_1 N1_1 122.70(13) . . ?
C28_1 C11_1 C10_1 118.59(13) . . ?
C4_1 C12_1 H12A_1 109.5 . . ?
C4_1 C12_1 H12B_1 109.5 . . ?
C4_1 C12_1 H12C_1 109.5 . . ?
H12A_1 C12_1 H12B_1 109.5 . . ?
H12A_1 C12_1 H12C_1 109.5 . . ?
H12B_1 C12_1 H12C_1 109.5 . . ?
C14_1 C13_1 C8_1 130.22(13) . . ?
C14_1 C13_1 C18_1 121.38(13) . . ?
C18_1 C13_1 C8_1 108.39(12) . . ?
C13_1 C14_1 H14_1 120.8 . . ?
C13_1 C14_1 C15_1 118.42(14) . . ?
C15_1 C14_1 H14_1 120.8 . . ?
C14_1 C15_1 H15_1 119.8 . . ?
C16_1 C15_1 C14_1 120.45(14) . . ?
C16_1 C15_1 H15_1 119.8 . . ?
C15_1 C16_1 H16_1 119.5 . . ?
C17_1 C16_1 C15_1 121.01(14) . . ?
C17_1 C16_1 H16_1 119.5 . . ?
C16_1 C17_1 H17_1 120.6 . . ?
C16_1 C17_1 C18_1 118.79(14) . . ?
C18_1 C17_1 H17_1 120.6 . . ?
C13_1 C18_1 C19_1 109.31(13) . . ?
C17_1 C18_1 C13_1 119.91(14) . . ?
C17_1 C18_1 C19_1 130.76(14) . . ?
C9_1 C19_1 C18_1 108.42(13) . . ?
C9_1 C19_1 C31_1 129.39(14) . . ?
C18_1 C19_1 C31_1 121.96(13) . . ?
S2_1 C20_1 H20A_1 107.4 . . ?
S2_1 C20_1 H20B_1 107.4 . . ?
C8_1 C20_1 S2_1 119.67(10) . . ?
C8_1 C20_1 H20A_1 107.4 . . ?
C8_1 C20_1 H20B_1 107.4 . . ?
H20A_1 C20_1 H20B_1 106.9 . . ?
C22_1 C21_1 S2_1 118.80(11) . . ?
C26_1 C21_1 S2_1 119.96(11) . . ?
C26_1 C21_1 C22_1 121.24(14) . . ?
C21_1 C22_1 H22_1 120.6 . . ?
C23_1 C22_1 C21_1 118.88(14) . . ?
C23_1 C22_1 H22_1 120.6 . . ?
C22_1 C23_1 H23_1 119.4 . . ?
C22_1 C23_1 C24_1 121.20(14) . . ?
C24_1 C23_1 H23_1 119.4 . . ?
C23_1 C24_1 C37_1 121.02(15) . . ?
C25_1 C24_1 C23_1 118.59(14) . . ?
C25_1 C24_1 C37_1 120.35(15) . . ?
C24_1 C25_1 H25_1 119.5 . . ?
C26_1 C25_1 C24_1 121.07(14) . . ?
C26_1 C25_1 H25_1 119.5 . . ?
C21_1 C26_1 H26_1 120.5 . . ?
C25_1 C26_1 C21_1 118.95(14) . . ?
C25_1 C26_1 H26_1 120.5 . . ?
C10_1 C27_1 H27_1 119.3 . . ?
C30_1 C27_1 C10_1 121.48(14) . . ?
C30_1 C27_1 H27_1 119.3 . . ?
C11_1 C28_1 H28_1 119.6 . . ?
C29_1 C28_1 C11_1 120.82(14) . . ?
C29_1 C28_1 H28_1 119.6 . . ?
C28_1 C29_1 H29_1 119.6 . . ?
C30_1 C29_1 C28_1 120.78(15) . . ?
C30_1 C29_1 H29_1 119.6 . . ?
C27_1 C30_1 C29_1 119.27(14) . . ?
C27_1 C30_1 H30_1 120.4 . . ?
C29_1 C30_1 H30_1 120.4 . . ?
C32_1 C31_1 C19_1 120.85(13) . . ?
C32_1 C31_1 C36_1 118.80(14) . . ?
C36_1 C31_1 C19_1 120.24(13) . . ?
C31_1 C32_1 H32_1 119.8 . . ?
C33_1 C32_1 C31_1 120.42(14) . . ?
C33_1 C32_1 H32_1 119.8 . . ?
C32_1 C33_1 H33_1 119.9 . . ?
C32_1 C33_1 C34_1 120.22(15) . . ?
C34_1 C33_1 H33_1 119.9 . . ?
C33_1 C34_1 H34_1 120.0 . . ?
C35_1 C34_1 C33_1 120.08(14) . . ?
C35_1 C34_1 H34_1 120.0 . . ?
C34_1 C35_1 H35_1 120.2 . . ?
C34_1 C35_1 C36_1 119.64(15) . . ?
C36_1 C35_1 H35_1 120.2 . . ?
C31_1 C36_1 H36_1 119.6 . . ?
C35_1 C36_1 C31_1 120.83(15) . . ?
C35_1 C36_1 H36_1 119.6 . . ?
C24_1 C37_1 H37A_1 109.5 . . ?
C24_1 C37_1 H37B_1 109.5 . . ?
C24_1 C37_1 H37C_1 109.5 . . ?
H37A_1 C37_1 H37B_1 109.5 . . ?
H37A_1 C37_1 H37C_1 109.5 . . ?
H37B_1 C37_1 H37C_1 109.5 . . ?

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_1 N1_1 C7_1 C8_1 155.85(10) . . . . ?
S1_1 N1_1 C11_1 C10_1 167.31(11) . . . . ?
S1_1 N1_1 C11_1 C28_1 -16.2(2) . . . . ?
S1_1 C1_1 C2_1 C3_1 176.66(12) . . . . ?
S1_1 C1_1 C6_1 C5_1 -175.59(12) . . . . ?
S2_1 C21_1 C22_1 C23_1 -177.63(12) . . . . ?
S2_1 C21_1 C26_1 C25_1 178.34(11) . . . . ?
O1_1 S1_1 N1_1 C7_1 -156.77(10) . . . . ?
O1_1 S1_1 N1_1 C11_1 41.46(13) . . . . ?
O1_1 S1_1 C1_1 C2_1 -35.63(14) . . . . ?
O1_1 S1_1 C1_1 C6_1 141.19(12) . . . . ?
O2_1 S1_1 N1_1 C7_1 -28.30(11) . . . . ?
O2_1 S1_1 N1_1 C11_1 169.93(11) . . . . ?
O2_1 S1_1 C1_1 C2_1 -164.55(12) . . . . ?
O2_1 S1_1 C1_1 C6_1 12.27(14) . . . . ?
O3_1 S2_1 C20_1 C8_1 -49.47(13) . . . . ?
O3_1 S2_1 C21_1 C22_1 -164.18(11) . . . . ?
O3_1 S2_1 C21_1 C26_1 15.87(14) . . . . ?
O4_1 S2_1 C20_1 C8_1 -177.53(11) . . . . ?
O4_1 S2_1 C21_1 C22_1 -34.41(14) . . . . ?
O4_1 S2_1 C21_1 C26_1 145.64(12) . . . . ?
N1_1 S1_1 C1_1 C2_1 81.99(13) . . . . ?
N1_1 S1_1 C1_1 C6_1 -101.19(12) . . . . ?
N1_1 C7_1 C8_1 C9_1 63.77(14) . . . . ?
N1_1 C7_1 C8_1 C13_1 173.99(11) . . . . ?
N1_1 C7_1 C8_1 C20_1 -59.77(14) . . . . ?
N1_1 C11_1 C28_1 C29_1 -178.27(14) . . . . ?
C1_1 S1_1 N1_1 C7_1 86.10(11) . . . . ?
C1_1 S1_1 N1_1 C11_1 -75.67(13) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.4(2) . . . . ?
C2_1 C1_1 C6_1 C5_1 1.2(2) . . . . ?
C2_1 C3_1 C4_1 C5_1 1.7(2) . . . . ?
C2_1 C3_1 C4_1 C12_1 -177.09(15) . . . . ?
C3_1 C4_1 C5_1 C6_1 -0.5(2) . . . . ?
C4_1 C5_1 C6_1 C1_1 -0.9(2) . . . . ?
C6_1 C1_1 C2_1 C3_1 -0.1(2) . . . . ?
C7_1 N1_1 C11_1 C10_1 6.37(19) . . . . ?
C7_1 N1_1 C11_1 C28_1 -177.13(13) . . . . ?
C7_1 C8_1 C9_1 C10_1 -57.65(15) . . . . ?
C7_1 C8_1 C9_1 C19_1 115.06(13) . . . . ?
C7_1 C8_1 C13_1 C14_1 70.86(19) . . . . ?
C7_1 C8_1 C13_1 C18_1 -110.73(13) . . . . ?
C7_1 C8_1 C20_1 S2_1 172.63(10) . . . . ?
C8_1 C9_1 C10_1 C11_1 24.85(19) . . . . ?
C8_1 C9_1 C10_1 C27_1 -150.22(13) . . . . ?
C8_1 C9_1 C19_1 C18_1 2.22(16) . . . . ?
C8_1 C9_1 C19_1 C31_1 -172.20(14) . . . . ?
C8_1 C13_1 C14_1 C15_1 178.09(14) . . . . ?
C8_1 C13_1 C18_1 C17_1 179.77(13) . . . . ?
C8_1 C13_1 C18_1 C19_1 1.06(16) . . . . ?
C9_1 C8_1 C13_1 C14_1 -178.20(14) . . . . ?
C9_1 C8_1 C13_1 C18_1 0.21(15) . . . . ?
C9_1 C8_1 C20_1 S2_1 56.92(16) . . . . ?
C9_1 C10_1 C11_1 N1_1 3.1(2) . . . . ?
C9_1 C10_1 C11_1 C28_1 -173.49(13) . . . . ?
C9_1 C10_1 C27_1 C30_1 174.72(14) . . . . ?
C9_1 C19_1 C31_1 C32_1 50.7(2) . . . . ?
C9_1 C19_1 C31_1 C36_1 -133.03(17) . . . . ?
C10_1 C9_1 C19_1 C18_1 173.19(15) . . . . ?
C10_1 C9_1 C19_1 C31_1 -1.2(3) . . . . ?
C10_1 C11_1 C28_1 C29_1 -1.8(2) . . . . ?
C10_1 C27_1 C30_1 C29_1 -0.9(2) . . . . ?
C11_1 N1_1 C7_1 C8_1 -41.50(16) . . . . ?
C11_1 C10_1 C27_1 C30_1 -0.4(2) . . . . ?
C11_1 C28_1 C29_1 C30_1 0.5(2) . . . . ?
C12_1 C4_1 C5_1 C6_1 178.22(16) . . . . ?
C13_1 C8_1 C9_1 C10_1 -174.24(12) . . . . ?
C13_1 C8_1 C9_1 C19_1 -1.54(15) . . . . ?
C13_1 C8_1 C20_1 S2_1 -62.83(15) . . . . ?
C13_1 C14_1 C15_1 C16_1 1.4(2) . . . . ?
C13_1 C18_1 C19_1 C9_1 -2.07(16) . . . . ?
C13_1 C18_1 C19_1 C31_1 172.85(13) . . . . ?
C14_1 C13_1 C18_1 C17_1 -1.6(2) . . . . ?
C14_1 C13_1 C18_1 C19_1 179.64(13) . . . . ?
C14_1 C15_1 C16_1 C17_1 -0.8(2) . . . . ?
C15_1 C16_1 C17_1 C18_1 -1.0(2) . . . . ?
C16_1 C17_1 C18_1 C13_1 2.2(2) . . . . ?
C16_1 C17_1 C18_1 C19_1 -179.43(14) . . . . ?
C17_1 C18_1 C19_1 C9_1 179.40(15) . . . . ?
C17_1 C18_1 C19_1 C31_1 -5.7(2) . . . . ?
C18_1 C13_1 C14_1 C15_1 -0.1(2) . . . . ?
C18_1 C19_1 C31_1 C32_1 -123.01(16) . . . . ?
C18_1 C19_1 C31_1 C36_1 53.2(2) . . . . ?
C19_1 C9_1 C10_1 C11_1 -145.81(16) . . . . ?
C19_1 C9_1 C10_1 C27_1 39.1(2) . . . . ?
C19_1 C31_1 C32_1 C33_1 175.77(14) . . . . ?
C19_1 C31_1 C36_1 C35_1 -176.46(14) . . . . ?
C20_1 S2_1 C21_1 C22_1 77.64(13) . . . . ?
C20_1 S2_1 C21_1 C26_1 -102.31(12) . . . . ?
C20_1 C8_1 C9_1 C10_1 59.87(16) . . . . ?
C20_1 C8_1 C9_1 C19_1 -127.42(13) . . . . ?
C20_1 C8_1 C13_1 C14_1 -51.3(2) . . . . ?
C20_1 C8_1 C13_1 C18_1 127.13(13) . . . . ?
C21_1 S2_1 C20_1 C8_1 68.27(12) . . . . ?
C21_1 C22_1 C23_1 C24_1 -0.6(2) . . . . ?
C22_1 C21_1 C26_1 C25_1 -1.6(2) . . . . ?
C22_1 C23_1 C24_1 C25_1 -1.8(2) . . . . ?
C22_1 C23_1 C24_1 C37_1 176.00(15) . . . . ?
C23_1 C24_1 C25_1 C26_1 2.6(2) . . . . ?
C24_1 C25_1 C26_1 C21_1 -0.9(2) . . . . ?
C26_1 C21_1 C22_1 C23_1 2.3(2) . . . . ?
C27_1 C10_1 C11_1 N1_1 178.34(13) . . . . ?
C27_1 C10_1 C11_1 C28_1 1.7(2) . . . . ?
C28_1 C29_1 C30_1 C27_1 0.9(2) . . . . ?
C31_1 C32_1 C33_1 C34_1 0.6(2) . . . . ?
C32_1 C31_1 C36_1 C35_1 -0.2(2) . . . . ?
C32_1 C33_1 C34_1 C35_1 0.0(2) . . . . ?
C33_1 C34_1 C35_1 C36_1 -0.6(2) . . . . ?
C34_1 C35_1 C36_1 C31_1 0.7(2) . . . . ?
C36_1 C31_1 C32_1 C33_1 -0.5(2) . . . . ?
C37_1 C24_1 C25_1 C26_1 -175.27(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
