# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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_atk23013_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2311036'
loop_
_audit_author_name
_audit_author_address
'Ahmad Ali'
;IITG
India
;
_audit_update_record             
;
2023-11-29 deposited with the CCDC.	2024-01-11 downloaded from the CCDC.
;
_audit_creation_date             2023-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C19 H14 O2 S2)'
_chemical_formula_sum            'C38 H28 O4 S4'
_chemical_formula_weight         676.84
_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'
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                   7.6579(10)
_cell_length_b                   13.8840(19)
_cell_length_c                   14.998(2)
_cell_angle_alpha                87.216(3)
_cell_angle_beta                 89.610(4)
_cell_angle_gamma                83.982(3)
_cell_volume                     1584.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1332 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.9158.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41184
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.007
_diffrn_reflns_theta_min         1.958
_diffrn_ambient_temperature      297.00
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_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                5956
_reflns_number_total             6867
_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       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_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         0.575
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.045
_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)+(0.0403P)²+0.9799P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C23(H23)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C19(H19), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.54323(7) 0.32810(4) 0.20290(4) 0.04927(14) Uani 1 1 d . . . . .
S2 S 0.33851(6) 0.18758(4) 0.13575(4) 0.05054(14) Uani 1 1 d . . . . .
S3 S 0.78519(9) 0.66958(4) 0.57105(3) 0.05414(16) Uani 1 1 d . . . . .
S4 S 0.88635(7) 0.82472(4) 0.45733(4) 0.04946(14) Uani 1 1 d . . . . .
O1 O 0.6728(2) 0.53000(11) 0.11403(11) 0.0626(4) Uani 1 1 d . . . . .
O2 O 0.82398(17) -0.01311(10) 0.15679(10) 0.0485(3) Uani 1 1 d . . . . .
O3 O 0.70788(19) 1.04602(10) 0.39647(10) 0.0501(3) Uani 1 1 d . . . . .
O4 O 0.8032(4) 0.50259(13) 0.32866(12) 0.0903(7) Uani 1 1 d . . . . .
C1 C 0.6143(4) 0.62734(17) 0.0874(2) 0.0735(8) Uani 1 1 d . . . . .
H1A H 0.712258 0.659656 0.065878 0.110 Uiso 1 1 calc R U . . .
H1B H 0.562151 0.660052 0.137494 0.110 Uiso 1 1 calc R U . . .
H1C H 0.528829 0.628221 0.040732 0.110 Uiso 1 1 calc R U . . .
C2 C 0.7481(3) 0.47085(15) 0.05169(14) 0.0468(5) Uani 1 1 d . . . . .
C3 C 0.8021(2) 0.37582(13) 0.08350(13) 0.0404(4) Uani 1 1 d . . . . .
C4 C 0.7731(3) 0.34809(14) 0.18063(13) 0.0425(4) Uani 1 1 d . . . . .
H4 H 0.797872 0.403426 0.214876 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5439(2) 0.20896(13) 0.17110(12) 0.0391(4) Uani 1 1 d . . . . .
C6 C 0.3622(2) 0.06410(14) 0.11785(12) 0.0399(4) Uani 1 1 d . . . . .
C7 C 0.2100(3) 0.02469(16) 0.09356(14) 0.0490(5) Uani 1 1 d . . . . .
H7 H 0.103187 0.063336 0.091098 0.059 Uiso 1 1 calc R U . . .
C8 C 0.2178(3) -0.07077(17) 0.07336(14) 0.0522(5) Uani 1 1 d . . . . .
H8 H 0.116018 -0.097031 0.057929 0.063 Uiso 1 1 calc R U . . .
C9 C 0.3763(3) -0.12815(16) 0.07581(14) 0.0505(5) Uani 1 1 d . . . . .
H9 H 0.381769 -0.192499 0.060467 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6888(2) 0.14293(13) 0.17678(12) 0.0358(4) Uani 1 1 d . . . . .
C11 C 0.8512(3) 0.17118(14) 0.21340(13) 0.0422(4) Uani 1 1 d . . . . .
H11 H 0.933948 0.122103 0.235420 0.051 Uiso 1 1 calc R U . . .
C12 C 0.8888(3) 0.26171(15) 0.21741(13) 0.0460(4) Uani 1 1 d . . . . .
H12 H 0.993279 0.272421 0.244685 0.055 Uiso 1 1 calc R U . . .
C13 C 0.7724(3) 0.49882(18) -0.03690(16) 0.0596(6) Uani 1 1 d . . . . .
H13 H 0.736475 0.561972 -0.057609 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8502(3) 0.4323(2) -0.09437(16) 0.0645(6) Uani 1 1 d . . . . .
H14 H 0.867091 0.451235 -0.153875 0.077 Uiso 1 1 calc R U . . .
C15 C 0.9027(3) 0.33902(19) -0.06505(15) 0.0594(6) Uani 1 1 d . . . . .
H15 H 0.954045 0.294584 -0.104407 0.071 Uiso 1 1 calc R U . . .
C16 C 0.8789(3) 0.31134(15) 0.02383(14) 0.0474(5) Uani 1 1 d . . . . .
H16 H 0.915318 0.247989 0.043745 0.057 Uiso 1 1 calc R U . . .
C17 C 0.6881(2) 0.04220(13) 0.15203(12) 0.0360(4) Uani 1 1 d . . . . .
C18 C 0.5230(2) 0.00653(13) 0.12310(11) 0.0363(4) Uani 1 1 d . . . . .
C19 C 0.5262(3) -0.09014(14) 0.10095(13) 0.0438(4) Uani 1 1 d . . . . .
H19 H 0.632025 -0.129696 0.103260 0.053 Uiso 1 1 calc R U . . .
C20 C 0.6650(4) 1.14066(16) 0.42864(16) 0.0598(6) Uani 1 1 d . . . . .
H20A H 0.607828 1.182287 0.382275 0.090 Uiso 1 1 calc R U . . .
H20B H 0.770550 1.166352 0.446157 0.090 Uiso 1 1 calc R U . . .
H20C H 0.587900 1.137007 0.479140 0.090 Uiso 1 1 calc R U . . .
C21 C 0.5726(3) 0.99699(14) 0.37082(12) 0.0396(4) Uani 1 1 d . . . . .
C22 C 0.6215(2) 0.90301(13) 0.34324(12) 0.0371(4) Uani 1 1 d . . . . .
C23 C 0.8131(2) 0.86482(14) 0.34405(13) 0.0417(4) Uani 1 1 d . . . . .
H23 H 0.879055 0.919177 0.325371 0.050 Uiso 1 1 calc R U . . .
C24 C 0.8643(3) 0.78502(16) 0.28201(15) 0.0508(5) Uani 1 1 d . . . . .
H24 H 0.896123 0.803137 0.224129 0.061 Uiso 1 1 calc R U . . .
C25 C 0.8680(3) 0.69353(16) 0.30207(13) 0.0500(5) Uani 1 1 d . . . . .
H25 H 0.899162 0.650894 0.257306 0.060 Uiso 1 1 calc R U . . .
C26 C 0.8268(3) 0.65192(14) 0.39029(13) 0.0422(4) Uani 1 1 d . . . . .
C27 C 0.7929(3) 0.55048(14) 0.39359(13) 0.0475(5) Uani 1 1 d . . . . .
C28 C 0.7559(3) 0.50191(14) 0.48254(13) 0.0435(4) Uani 1 1 d . . . . .
C29 C 0.7214(3) 0.40477(15) 0.48461(16) 0.0567(5) Uani 1 1 d . . . . .
H29 H 0.722575 0.372657 0.431585 0.068 Uiso 1 1 calc R U . . .
C30 C 0.6862(4) 0.35626(17) 0.56292(18) 0.0649(6) Uani 1 1 d . . . . .
H30 H 0.663605 0.291747 0.562920 0.078 Uiso 1 1 calc R U . . .
C31 C 0.4908(3) 0.84912(15) 0.31611(13) 0.0448(4) Uani 1 1 d . . . . .
H31 H 0.520950 0.786741 0.297191 0.054 Uiso 1 1 calc R U . . .
C32 C 0.3161(3) 0.88656(18) 0.31670(15) 0.0539(5) Uani 1 1 d . . . . .
H32 H 0.229625 0.849474 0.298645 0.065 Uiso 1 1 calc R U . . .
C33 C 0.2716(3) 0.97850(18) 0.34401(16) 0.0566(6) Uani 1 1 d . . . . .
H33 H 0.154115 1.003612 0.344393 0.068 Uiso 1 1 calc R U . . .
C34 C 0.3982(3) 1.03455(16) 0.37101(14) 0.0507(5) Uani 1 1 d . . . . .
H34 H 0.366435 1.097077 0.389190 0.061 Uiso 1 1 calc R U . . .
C35 C 0.6842(4) 0.40305(18) 0.64216(17) 0.0647(6) Uani 1 1 d . . . . .
H35 H 0.660539 0.369731 0.695432 0.078 Uiso 1 1 calc R U . . .
C36 C 0.7168(3) 0.49801(16) 0.64291(15) 0.0563(5) Uani 1 1 d . . . . .
H36 H 0.715148 0.529098 0.696503 0.068 Uiso 1 1 calc R U . . .
C37 C 0.7526(3) 0.54811(14) 0.56310(13) 0.0436(4) Uani 1 1 d . . . . .
C38 C 0.8295(3) 0.70592(13) 0.46311(13) 0.0416(4) 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
S1 C4 1.836(2) . ?
S1 C5 1.7432(19) . ?
S2 C5 1.722(2) . ?
S2 C6 1.739(2) . ?
S3 C37 1.740(2) . ?
S3 C38 1.715(2) . ?
S4 C23 1.835(2) . ?
S4 C38 1.747(2) . ?
O1 C1 1.418(3) . ?
O1 C2 1.360(3) . ?
O2 C17 1.227(2) . ?
O3 C20 1.427(2) . ?
O3 C21 1.365(2) . ?
O4 C27 1.203(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.402(3) . ?
C2 C13 1.383(3) . ?
C3 C4 1.510(3) . ?
C3 C16 1.381(3) . ?
C4 H4 0.9800 . ?
C4 C12 1.499(3) . ?
C5 C10 1.364(2) . ?
C6 C7 1.396(3) . ?
C6 C18 1.397(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.369(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(3) . ?
C9 H9 0.9300 . ?
C9 C19 1.375(3) . ?
C10 C11 1.461(3) . ?
C10 C17 1.465(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.323(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.380(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.368(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.480(3) . ?
C18 C19 1.396(3) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.401(3) . ?
C21 C34 1.382(3) . ?
C22 C23 1.507(3) . ?
C22 C31 1.386(3) . ?
C23 H23 0.9800 . ?
C23 C24 1.500(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.288(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.464(3) . ?
C26 C27 1.457(3) . ?
C26 C38 1.356(3) . ?
C27 C28 1.504(3) . ?
C28 C29 1.400(3) . ?
C28 C37 1.394(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.365(3) . ?
C30 H30 0.9300 . ?
C30 C35 1.381(4) . ?
C31 H31 0.9300 . ?
C31 C32 1.383(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.368(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.380(3) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.368(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.395(3) . ?

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
C5 S1 C4 100.47(9) . . ?
C5 S2 C6 103.39(9) . . ?
C38 S3 C37 103.25(9) . . ?
C38 S4 C23 100.91(9) . . ?
C2 O1 C1 118.4(2) . . ?
C21 O3 C20 117.60(17) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 114.82(18) . . ?
O1 C2 C13 124.6(2) . . ?
C13 C2 C3 120.6(2) . . ?
C2 C3 C4 119.00(17) . . ?
C16 C3 C2 118.12(19) . . ?
C16 C3 C4 122.88(18) . . ?
S1 C4 H4 106.9 . . ?
C3 C4 S1 111.56(13) . . ?
C3 C4 H4 106.9 . . ?
C12 C4 S1 108.61(14) . . ?
C12 C4 C3 115.47(16) . . ?
C12 C4 H4 106.9 . . ?
S2 C5 S1 110.74(10) . . ?
C10 C5 S1 123.12(15) . . ?
C10 C5 S2 126.12(15) . . ?
C7 C6 S2 115.98(15) . . ?
C7 C6 C18 120.55(18) . . ?
C18 C6 S2 123.41(15) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.09(19) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.0 . . ?
C19 C9 C8 120.0(2) . . ?
C19 C9 H9 120.0 . . ?
C5 C10 C11 119.32(17) . . ?
C5 C10 C17 123.07(17) . . ?
C11 C10 C17 117.53(15) . . ?
C10 C11 H11 117.7 . . ?
C12 C11 C10 124.54(18) . . ?
C12 C11 H11 117.7 . . ?
C4 C12 H12 118.0 . . ?
C11 C12 C4 123.94(18) . . ?
C11 C12 H12 118.0 . . ?
C2 C13 H13 120.2 . . ?
C14 C13 C2 119.5(2) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C3 C16 C15 121.4(2) . . ?
C3 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
O2 C17 C10 119.90(17) . . ?
O2 C17 C18 119.97(17) . . ?
C10 C17 C18 120.12(15) . . ?
C6 C18 C17 123.55(17) . . ?
C19 C18 C6 117.70(17) . . ?
C19 C18 C17 118.75(16) . . ?
C9 C19 C18 121.46(19) . . ?
C9 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
O3 C20 H20A 109.5 . . ?
O3 C20 H20B 109.5 . . ?
O3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 C22 115.19(16) . . ?
O3 C21 C34 124.18(18) . . ?
C34 C21 C22 120.63(19) . . ?
C21 C22 C23 118.94(17) . . ?
C31 C22 C21 118.28(17) . . ?
C31 C22 C23 122.78(17) . . ?
S4 C23 H23 106.9 . . ?
C22 C23 S4 111.08(13) . . ?
C22 C23 H23 106.9 . . ?
C24 C23 S4 109.03(14) . . ?
C24 C23 C22 115.50(17) . . ?
C24 C23 H23 106.9 . . ?
C23 C24 H24 117.2 . . ?
C25 C24 C23 125.6(2) . . ?
C25 C24 H24 117.2 . . ?
C24 C25 H25 117.7 . . ?
C24 C25 C26 124.7(2) . . ?
C26 C25 H25 117.7 . . ?
C27 C26 C25 115.83(17) . . ?
C38 C26 C25 120.08(19) . . ?
C38 C26 C27 124.03(18) . . ?
O4 C27 C26 122.5(2) . . ?
O4 C27 C28 118.65(19) . . ?
C26 C27 C28 118.75(16) . . ?
C29 C28 C27 118.15(18) . . ?
C37 C28 C27 123.87(17) . . ?
C37 C28 C29 117.97(19) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.3(2) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C35 120.0(2) . . ?
C35 C30 H30 120.0 . . ?
C22 C31 H31 119.5 . . ?
C32 C31 C22 121.1(2) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(2) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(2) . . ?
C34 C33 H33 119.5 . . ?
C21 C34 H34 120.3 . . ?
C33 C34 C21 119.4(2) . . ?
C33 C34 H34 120.3 . . ?
C30 C35 H35 119.7 . . ?
C36 C35 C30 120.5(2) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(2) . . ?
C37 C36 H36 120.1 . . ?
C28 C37 S3 123.43(15) . . ?
C28 C37 C36 120.41(19) . . ?
C36 C37 S3 116.14(16) . . ?
S3 C38 S4 110.82(11) . . ?
C26 C38 S3 126.56(16) . . ?
C26 C38 S4 122.60(16) . . ?

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 C4 C12 C11 38.8(2) . . . . ?
S1 C5 C10 C11 1.8(3) . . . . ?
S1 C5 C10 C17 178.50(13) . . . . ?
S2 C5 C10 C11 -176.26(14) . . . . ?
S2 C5 C10 C17 0.5(3) . . . . ?
S2 C6 C7 C8 176.43(16) . . . . ?
S2 C6 C18 C17 5.5(3) . . . . ?
S2 C6 C18 C19 -175.48(14) . . . . ?
S4 C23 C24 C25 34.7(3) . . . . ?
O1 C2 C3 C4 0.0(3) . . . . ?
O1 C2 C3 C16 179.61(18) . . . . ?
O1 C2 C13 C14 -179.8(2) . . . . ?
O2 C17 C18 C6 178.50(17) . . . . ?
O2 C17 C18 C19 -0.5(3) . . . . ?
O3 C21 C22 C23 0.0(2) . . . . ?
O3 C21 C22 C31 -179.87(16) . . . . ?
O3 C21 C34 C33 -179.76(19) . . . . ?
O4 C27 C28 C29 -4.9(3) . . . . ?
O4 C27 C28 C37 175.6(2) . . . . ?
C1 O1 C2 C3 -179.94(19) . . . . ?
C1 O1 C2 C13 0.0(3) . . . . ?
C2 C3 C4 S1 77.27(19) . . . . ?
C2 C3 C4 C12 -158.10(18) . . . . ?
C2 C3 C16 C15 0.1(3) . . . . ?
C2 C13 C14 C15 0.4(4) . . . . ?
C3 C2 C13 C14 0.1(3) . . . . ?
C3 C4 C12 C11 -87.4(2) . . . . ?
C4 S1 C5 S2 -152.30(10) . . . . ?
C4 S1 C5 C10 29.40(18) . . . . ?
C4 C3 C16 C15 179.65(19) . . . . ?
C5 S1 C4 C3 82.74(14) . . . . ?
C5 S1 C4 C12 -45.64(15) . . . . ?
C5 S2 C6 C7 176.14(15) . . . . ?
C5 S2 C6 C18 -6.56(18) . . . . ?
C5 C10 C11 C12 -21.3(3) . . . . ?
C5 C10 C17 O2 178.38(18) . . . . ?
C5 C10 C17 C18 -2.9(3) . . . . ?
C6 S2 C5 S1 -174.49(10) . . . . ?
C6 S2 C5 C10 3.74(19) . . . . ?
C6 C7 C8 C9 -0.8(3) . . . . ?
C6 C18 C19 C9 -0.8(3) . . . . ?
C7 C6 C18 C17 -177.33(17) . . . . ?
C7 C6 C18 C19 1.7(3) . . . . ?
C7 C8 C9 C19 1.8(3) . . . . ?
C8 C9 C19 C18 -1.0(3) . . . . ?
C10 C11 C12 C4 -3.1(3) . . . . ?
C10 C17 C18 C6 -0.2(3) . . . . ?
C10 C17 C18 C19 -179.26(16) . . . . ?
C11 C10 C17 O2 -4.8(3) . . . . ?
C11 C10 C17 C18 173.89(15) . . . . ?
C13 C2 C3 C4 -179.91(19) . . . . ?
C13 C2 C3 C16 -0.3(3) . . . . ?
C13 C14 C15 C16 -0.6(4) . . . . ?
C14 C15 C16 C3 0.4(3) . . . . ?
C16 C3 C4 S1 -102.29(19) . . . . ?
C16 C3 C4 C12 22.3(3) . . . . ?
C17 C10 C11 C12 161.78(19) . . . . ?
C17 C18 C19 C9 178.33(17) . . . . ?
C18 C6 C7 C8 -1.0(3) . . . . ?
C20 O3 C21 C22 -177.52(17) . . . . ?
C20 O3 C21 C34 2.5(3) . . . . ?
C21 C22 C23 S4 78.85(18) . . . . ?
C21 C22 C23 C24 -156.32(18) . . . . ?
C21 C22 C31 C32 -0.4(3) . . . . ?
C22 C21 C34 C33 0.2(3) . . . . ?
C22 C23 C24 C25 -91.2(3) . . . . ?
C22 C31 C32 C33 0.4(3) . . . . ?
C23 S4 C38 S3 -151.46(10) . . . . ?
C23 S4 C38 C26 29.94(19) . . . . ?
C23 C22 C31 C32 179.70(18) . . . . ?
C23 C24 C25 C26 -1.7(4) . . . . ?
C24 C25 C26 C27 164.2(2) . . . . ?
C24 C25 C26 C38 -18.7(3) . . . . ?
C25 C26 C27 O4 2.2(3) . . . . ?
C25 C26 C27 C28 177.87(18) . . . . ?
C25 C26 C38 S3 -179.97(15) . . . . ?
C25 C26 C38 S4 -1.6(3) . . . . ?
C26 C27 C28 C29 179.2(2) . . . . ?
C26 C27 C28 C37 -0.3(3) . . . . ?
C27 C26 C38 S3 -3.2(3) . . . . ?
C27 C26 C38 S4 175.22(16) . . . . ?
C27 C28 C29 C30 -179.8(2) . . . . ?
C27 C28 C37 S3 1.8(3) . . . . ?
C27 C28 C37 C36 179.9(2) . . . . ?
C28 C29 C30 C35 0.0(4) . . . . ?
C29 C28 C37 S3 -177.73(17) . . . . ?
C29 C28 C37 C36 0.4(3) . . . . ?
C29 C30 C35 C36 0.2(4) . . . . ?
C30 C35 C36 C37 -0.1(4) . . . . ?
C31 C22 C23 S4 -101.29(19) . . . . ?
C31 C22 C23 C24 23.5(3) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
C32 C33 C34 C21 -0.3(3) . . . . ?
C34 C21 C22 C23 -179.99(17) . . . . ?
C34 C21 C22 C31 0.1(3) . . . . ?
C35 C36 C37 S3 178.01(19) . . . . ?
C35 C36 C37 C28 -0.2(3) . . . . ?
C37 S3 C38 S4 -174.69(10) . . . . ?
C37 S3 C38 C26 3.8(2) . . . . ?
C37 C28 C29 C30 -0.2(3) . . . . ?
C38 S3 C37 C28 -3.1(2) . . . . ?
C38 S3 C37 C36 178.75(17) . . . . ?
C38 S4 C23 C22 85.87(14) . . . . ?
C38 S4 C23 C24 -42.53(16) . . . . ?
C38 C26 C27 O4 -174.8(2) . . . . ?
C38 C26 C27 C28 0.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
