# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_pso2
_database_code_depnum_ccdc_archive 'CCDC 2530246'
loop_
_audit_author_name
_audit_author_address
'K. R. Justin Thomas'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT220_pso2                
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.2 Ratio
RESPONSE: Due to poor quality crystal
;
_vrf_PLAT911_pso2                
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          6 Report
RESPONSE: Due to poor quality crystal
;
_vrf_PLAT934_pso2                
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          1 Check
RESPONSE: Due to poor quality crystal
;
# Added during the CSD deposition process: Tuesday 10 February 2026 01:08 PM
# end Validation Reply Form

_audit_creation_date             2024-12-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 O2 S'
_chemical_formula_sum            'C27 H24 O2 S'
_chemical_formula_weight         412.52
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.3088(9)
_cell_length_b                   6.8770(3)
_cell_length_c                   32.6593(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4112.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1463 before and 0.0629 after correction.
The Ratio of minimum to maximum transmission is 0.9284.
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    1.333
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.424
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            49108
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.247
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3576
_reflns_number_total             4219
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0414
_refine_ls_restrained_S_all      1.086
_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)+(0.0527P)²+2.5833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1135
_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 Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C6(H6), C5(H5), C2(H2), C8(H8), C22(H22), C12(H12),
 C26(H26), C25(H25), C3(H3), C23(H23)
2.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C)
;
_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 0.62543(2) 0.32321(6) 0.43966(2) 0.01769(13) Uani 1 1 d . . . . .
O1 O 0.65655(7) 0.21118(18) 0.47264(3) 0.0235(3) Uani 1 1 d . . . . .
O2 O 0.65065(7) 0.51907(18) 0.43299(4) 0.0232(3) Uani 1 1 d . . . . .
C16 C 0.62656(8) 0.2196(2) 0.27986(5) 0.0151(3) Uani 1 1 d . . . . .
C9 C 0.60982(9) 0.3774(2) 0.19997(5) 0.0175(3) Uani 1 1 d . . . . .
C4 C 0.67217(9) -0.0394(2) 0.32529(5) 0.0166(3) Uani 1 1 d . . . . .
C10 C 0.58518(9) 0.4783(2) 0.23437(5) 0.0181(3) Uani 1 1 d . . . . .
H10 H 0.562046 0.600772 0.230807 0.022 Uiso 1 1 calc R U . . .
C7 C 0.64946(9) 0.1123(2) 0.24496(5) 0.0165(3) Uani 1 1 d . . . . .
C13 C 0.58679(9) 0.4482(2) 0.34787(5) 0.0183(3) Uani 1 1 d . . . . .
H13 H 0.573739 0.527068 0.370606 0.022 Uiso 1 1 calc R U . . .
C15 C 0.63909(8) 0.1470(2) 0.32027(5) 0.0155(3) Uani 1 1 d . . . . .
C6 C 0.68305(9) -0.0741(2) 0.25132(5) 0.0189(3) Uani 1 1 d . . . . .
H6 H 0.698594 -0.147682 0.228290 0.023 Uiso 1 1 calc R U . . .
C14 C 0.62105(8) 0.2630(2) 0.35501(5) 0.0163(3) Uani 1 1 d . . . . .
C5 C 0.69304(9) -0.1473(2) 0.28938(5) 0.0185(3) Uani 1 1 d . . . . .
H5 H 0.714257 -0.272539 0.292465 0.022 Uiso 1 1 calc R U . . .
C11 C 0.59364(9) 0.4037(2) 0.27408(5) 0.0169(3) Uani 1 1 d . . . . .
C2 C 0.66822(9) 0.0017(2) 0.39873(5) 0.0191(4) Uani 1 1 d . . . . .
H2 H 0.677472 -0.047819 0.425392 0.023 Uiso 1 1 calc R U . . .
C1 C 0.63805(9) 0.1861(2) 0.39418(5) 0.0171(3) Uani 1 1 d . . . . .
C21 C 0.53014(9) 0.3309(2) 0.44771(5) 0.0166(3) Uani 1 1 d . . . . .
C17 C 0.60355(10) 0.4603(2) 0.15656(5) 0.0194(4) Uani 1 1 d . . . . .
C24 C 0.38069(9) 0.3398(3) 0.46335(5) 0.0217(4) Uani 1 1 d . . . . .
C8 C 0.64027(9) 0.1929(2) 0.20609(5) 0.0182(3) Uani 1 1 d . . . . .
H8 H 0.655262 0.119807 0.182886 0.022 Uiso 1 1 calc R U . . .
C22 C 0.49283(10) 0.5057(2) 0.44478(5) 0.0194(4) Uani 1 1 d . . . . .
H22 H 0.517877 0.621666 0.437526 0.023 Uiso 1 1 calc R U . . .
C12 C 0.57275(9) 0.5127(2) 0.30964(5) 0.0187(3) Uani 1 1 d . . . . .
H12 H 0.548366 0.633482 0.306185 0.022 Uiso 1 1 calc R U . . .
C26 C 0.49419(9) 0.1604(2) 0.45874(5) 0.0189(3) Uani 1 1 d . . . . .
H26 H 0.520342 0.041569 0.460930 0.023 Uiso 1 1 calc R U . . .
C25 C 0.41978(9) 0.1660(3) 0.46650(5) 0.0210(4) Uani 1 1 d . . . . .
H25 H 0.395022 0.050081 0.474066 0.025 Uiso 1 1 calc R U . . .
C3 C 0.68493(9) -0.1107(2) 0.36469(5) 0.0194(3) Uani 1 1 d . . . . .
H3 H 0.705166 -0.236823 0.368214 0.023 Uiso 1 1 calc R U . . .
C23 C 0.41799(10) 0.5088(3) 0.45262(5) 0.0219(4) Uani 1 1 d . . . . .
H23 H 0.392039 0.628041 0.450625 0.026 Uiso 1 1 calc R U . . .
C20 C 0.58292(14) 0.6759(3) 0.15635(6) 0.0366(5) Uani 1 1 d . . . . .
H20A H 0.536183 0.693548 0.170503 0.055 Uiso 1 1 calc R U . . .
H20B H 0.578470 0.721307 0.128018 0.055 Uiso 1 1 calc R U . . .
H20C H 0.620885 0.751006 0.170405 0.055 Uiso 1 1 calc R U . . .
C27 C 0.29977(10) 0.3432(3) 0.47144(6) 0.0322(5) Uani 1 1 d . . . . .
H27A H 0.273501 0.305332 0.446536 0.048 Uiso 1 1 calc R U . . .
H27B H 0.284995 0.474662 0.479525 0.048 Uiso 1 1 calc R U . . .
H27C H 0.288128 0.251792 0.493512 0.048 Uiso 1 1 calc R U . . .
C18 C 0.54406(12) 0.3501(3) 0.13340(6) 0.0352(5) Uani 1 1 d . . . . .
H18A H 0.555574 0.210915 0.133275 0.053 Uiso 1 1 calc R U . . .
H18B H 0.541534 0.397830 0.105167 0.053 Uiso 1 1 calc R U . . .
H18C H 0.496900 0.370783 0.146911 0.053 Uiso 1 1 calc R U . . .
C19 C 0.67631(12) 0.4378(4) 0.13403(7) 0.0481(6) Uani 1 1 d . . . . .
H19A H 0.715325 0.498267 0.150154 0.072 Uiso 1 1 calc R U . . .
H19B H 0.673163 0.501499 0.107236 0.072 Uiso 1 1 calc R U . . .
H19C H 0.687047 0.299401 0.130248 0.072 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 O1 1.4415(12) . ?
S1 O2 1.4405(13) . ?
S1 C1 1.7747(16) . ?
S1 C21 1.7650(17) . ?
C16 C7 1.421(2) . ?
C16 C15 1.429(2) . ?
C16 C11 1.415(2) . ?
C9 C10 1.395(2) . ?
C9 C17 1.533(2) . ?
C9 C8 1.400(2) . ?
C4 C15 1.428(2) . ?
C4 C5 1.439(2) . ?
C4 C3 1.397(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.403(2) . ?
C7 C6 1.437(2) . ?
C7 C8 1.395(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.439(2) . ?
C13 C12 1.350(2) . ?
C15 C14 1.425(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.354(2) . ?
C14 C1 1.419(2) . ?
C5 H5 0.9500 . ?
C11 C12 1.434(2) . ?
C2 H2 0.9500 . ?
C2 C1 1.391(2) . ?
C2 C3 1.388(2) . ?
C21 C22 1.386(2) . ?
C21 C26 1.392(2) . ?
C17 C20 1.530(2) . ?
C17 C18 1.527(2) . ?
C17 C19 1.530(3) . ?
C24 C25 1.397(2) . ?
C24 C23 1.393(2) . ?
C24 C27 1.505(2) . ?
C8 H8 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.394(2) . ?
C12 H12 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.386(2) . ?
C25 H25 0.9500 . ?
C3 H3 0.9500 . ?
C23 H23 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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 C1 106.84(8) . . ?
O1 S1 C21 107.19(7) . . ?
O2 S1 O1 119.08(7) . . ?
O2 S1 C1 109.18(7) . . ?
O2 S1 C21 108.14(8) . . ?
C21 S1 C1 105.62(8) . . ?
C7 C16 C15 120.81(14) . . ?
C11 C16 C7 118.89(14) . . ?
C11 C16 C15 120.25(14) . . ?
C10 C9 C17 122.38(15) . . ?
C10 C9 C8 117.68(15) . . ?
C8 C9 C17 119.94(15) . . ?
C15 C4 C5 118.83(14) . . ?
C3 C4 C15 119.47(15) . . ?
C3 C4 C5 121.68(15) . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.77(15) . . ?
C11 C10 H10 119.1 . . ?
C16 C7 C6 118.25(14) . . ?
C8 C7 C16 119.21(15) . . ?
C8 C7 C6 122.52(15) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.57(15) . . ?
C4 C15 C16 119.17(14) . . ?
C14 C15 C16 120.17(14) . . ?
C14 C15 C4 120.62(14) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 C7 121.49(15) . . ?
C5 C6 H6 119.3 . . ?
C15 C14 C13 117.84(14) . . ?
C1 C14 C13 124.87(15) . . ?
C1 C14 C15 117.29(14) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.38(15) . . ?
C6 C5 H5 119.3 . . ?
C16 C11 C12 118.24(15) . . ?
C10 C11 C16 119.83(15) . . ?
C10 C11 C12 121.87(15) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C3 C2 C1 120.63(15) . . ?
C14 C1 S1 121.87(12) . . ?
C2 C1 S1 116.53(12) . . ?
C2 C1 C14 121.55(15) . . ?
C22 C21 S1 120.19(13) . . ?
C22 C21 C26 121.01(15) . . ?
C26 C21 S1 118.74(12) . . ?
C20 C17 C9 112.53(14) . . ?
C18 C17 C9 109.07(14) . . ?
C18 C17 C20 107.61(16) . . ?
C18 C17 C19 109.43(17) . . ?
C19 C17 C9 110.02(15) . . ?
C19 C17 C20 108.10(17) . . ?
C25 C24 C27 120.31(16) . . ?
C23 C24 C25 118.77(15) . . ?
C23 C24 C27 120.92(16) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 C9 122.54(15) . . ?
C7 C8 H8 118.7 . . ?
C21 C22 H22 120.5 . . ?
C21 C22 C23 119.02(16) . . ?
C23 C22 H22 120.5 . . ?
C13 C12 C11 121.79(15) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 119.25(15) . . ?
C25 C26 H26 120.4 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.93(16) . . ?
C26 C25 H25 119.5 . . ?
C4 C3 H3 119.8 . . ?
C2 C3 C4 120.37(15) . . ?
C2 C3 H3 119.8 . . ?
C24 C23 C22 121.02(16) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 C21 C22 C23 -177.87(12) . . . . ?
S1 C21 C26 C25 177.83(12) . . . . ?
O1 S1 C1 C14 -172.85(13) . . . . ?
O1 S1 C1 C2 4.69(15) . . . . ?
O1 S1 C21 C22 132.84(13) . . . . ?
O1 S1 C21 C26 -44.40(15) . . . . ?
O2 S1 C1 C14 -42.84(15) . . . . ?
O2 S1 C1 C2 134.71(13) . . . . ?
O2 S1 C21 C22 3.29(15) . . . . ?
O2 S1 C21 C26 -173.95(12) . . . . ?
C16 C7 C6 C5 -0.1(2) . . . . ?
C16 C7 C8 C9 0.6(2) . . . . ?
C16 C15 C14 C13 3.2(2) . . . . ?
C16 C15 C14 C1 -177.10(14) . . . . ?
C16 C11 C12 C13 3.2(2) . . . . ?
C9 C10 C11 C16 -1.4(2) . . . . ?
C9 C10 C11 C12 175.81(15) . . . . ?
C4 C15 C14 C13 -179.07(14) . . . . ?
C4 C15 C14 C1 0.6(2) . . . . ?
C10 C9 C17 C20 11.9(2) . . . . ?
C10 C9 C17 C18 -107.49(19) . . . . ?
C10 C9 C17 C19 132.47(19) . . . . ?
C10 C9 C8 C7 -2.9(2) . . . . ?
C10 C11 C12 C13 -174.05(16) . . . . ?
C7 C16 C15 C4 -2.7(2) . . . . ?
C7 C16 C15 C14 175.04(14) . . . . ?
C7 C16 C11 C10 -1.0(2) . . . . ?
C7 C16 C11 C12 -178.22(14) . . . . ?
C7 C6 C5 C4 -1.6(3) . . . . ?
C13 C14 C1 S1 -5.6(2) . . . . ?
C13 C14 C1 C2 177.03(15) . . . . ?
C15 C16 C7 C6 2.3(2) . . . . ?
C15 C16 C7 C8 -176.18(15) . . . . ?
C15 C16 C11 C10 176.55(15) . . . . ?
C15 C16 C11 C12 -0.7(2) . . . . ?
C15 C4 C5 C6 1.2(2) . . . . ?
C15 C4 C3 C2 -2.5(2) . . . . ?
C15 C14 C1 S1 174.75(12) . . . . ?
C15 C14 C1 C2 -2.7(2) . . . . ?
C6 C7 C8 C9 -177.77(15) . . . . ?
C14 C13 C12 C11 -2.4(3) . . . . ?
C5 C4 C15 C16 1.0(2) . . . . ?
C5 C4 C15 C14 -176.75(14) . . . . ?
C5 C4 C3 C2 176.11(15) . . . . ?
C11 C16 C7 C6 179.78(14) . . . . ?
C11 C16 C7 C8 1.3(2) . . . . ?
C11 C16 C15 C4 179.80(14) . . . . ?
C11 C16 C15 C14 -2.4(2) . . . . ?
C1 S1 C21 C22 -113.49(14) . . . . ?
C1 S1 C21 C26 69.27(14) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C21 S1 C1 C14 73.24(15) . . . . ?
C21 S1 C1 C2 -109.21(13) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C21 C26 C25 C24 0.1(2) . . . . ?
C17 C9 C10 C11 -177.66(15) . . . . ?
C17 C9 C8 C7 177.99(15) . . . . ?
C8 C9 C10 C11 3.2(2) . . . . ?
C8 C9 C17 C20 -169.02(17) . . . . ?
C8 C9 C17 C18 71.6(2) . . . . ?
C8 C9 C17 C19 -48.4(2) . . . . ?
C8 C7 C6 C5 178.33(16) . . . . ?
C22 C21 C26 C25 0.6(2) . . . . ?
C12 C13 C14 C15 -0.8(2) . . . . ?
C12 C13 C14 C1 179.50(16) . . . . ?
C26 C21 C22 C23 -0.7(2) . . . . ?
C25 C24 C23 C22 0.6(3) . . . . ?
C3 C4 C15 C16 179.65(15) . . . . ?
C3 C4 C15 C14 1.9(2) . . . . ?
C3 C4 C5 C6 -177.44(16) . . . . ?
C3 C2 C1 S1 -175.39(13) . . . . ?
C3 C2 C1 C14 2.2(2) . . . . ?
C23 C24 C25 C26 -0.6(2) . . . . ?
C27 C24 C25 C26 179.36(16) . . . . ?
C27 C24 C23 C22 -179.45(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ps
_database_code_depnum_ccdc_archive 'CCDC 2530247'
loop_
_audit_author_name
_audit_author_address
'K. R. Justin Thomas'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2026-02-10 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H24 S'
_chemical_formula_sum            'C27 H24 S'
_chemical_formula_weight         380.52
_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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.874(2)
_cell_length_b                   10.5176(18)
_cell_length_c                   16.424(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.126(5)
_cell_angle_gamma                90
_cell_volume                     2030.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8330
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.26
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.961
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6858
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1397 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.9200.
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    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.238
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.035
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            42661
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_min         1.732
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_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                3578
_reflns_number_total             4176
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.062
_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)+(0.0538P)²+0.8017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1048
_refine_ls_wR_factor_ref         0.1115
_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 Aromatic/amide H refined with riding coordinates:
 C12(H12), C6(H6), C8(H8), C5(H5), C2(H2), C13(H13), C10(H10), C26(H26),
 C3(H3), C22(H22), C25(H25), C23(H23)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C19(H19A,H19B,
 H19C)
;
_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 0.89055(3) 0.86095(3) 0.38266(2) 0.02448(13) Uani 1 1 d . . . . .
C16 C 0.84781(12) 0.38157(13) 0.46285(8) 0.0167(3) Uani 1 1 d . . . . .
C14 C 0.86620(12) 0.60579(13) 0.42213(8) 0.0185(3) Uani 1 1 d . . . . .
C15 C 0.89864(11) 0.47558(13) 0.41733(8) 0.0169(3) Uani 1 1 d . . . . .
C11 C 0.76574(12) 0.41660(14) 0.51385(8) 0.0184(3) Uani 1 1 d . . . . .
C12 C 0.73568(12) 0.54853(14) 0.51783(9) 0.0210(3) Uani 1 1 d . . . . .
H12 H 0.681690 0.573647 0.552239 0.025 Uiso 1 1 calc R U . . .
C7 C 0.88005(12) 0.25208(13) 0.45902(8) 0.0179(3) Uani 1 1 d . . . . .
C4 C 0.98346(12) 0.43911(14) 0.36844(8) 0.0186(3) Uani 1 1 d . . . . .
C21 C 0.76174(13) 0.88182(14) 0.31449(9) 0.0209(3) Uani 1 1 d . . . . .
C6 C 0.96565(12) 0.21846(13) 0.40907(8) 0.0200(3) Uani 1 1 d . . . . .
H6 H 0.987830 0.132019 0.405903 0.024 Uiso 1 1 calc R U . . .
C8 C 0.82890(12) 0.16159(14) 0.50403(9) 0.0205(3) Uani 1 1 d . . . . .
H8 H 0.850553 0.074965 0.500923 0.025 Uiso 1 1 calc R U . . .
C5 C 1.01515(12) 0.30747(14) 0.36653(9) 0.0209(3) Uani 1 1 d . . . . .
H5 H 1.072184 0.282415 0.334644 0.025 Uiso 1 1 calc R U . . .
C2 C 1.00242(13) 0.65812(15) 0.32924(9) 0.0227(3) Uani 1 1 d . . . . .
H2 H 1.037907 0.720219 0.299405 0.027 Uiso 1 1 calc R U . . .
C9 C 0.74681(12) 0.19441(14) 0.55355(9) 0.0211(3) Uani 1 1 d . . . . .
C13 C 0.78250(12) 0.63782(13) 0.47372(9) 0.0206(3) Uani 1 1 d . . . . .
H13 H 0.759366 0.723918 0.476993 0.025 Uiso 1 1 calc R U . . .
C1 C 0.91952(12) 0.69588(14) 0.37642(9) 0.0208(3) Uani 1 1 d . . . . .
C10 C 0.71743(12) 0.32264(14) 0.55810(9) 0.0210(3) Uani 1 1 d . . . . .
H10 H 0.662904 0.346658 0.592350 0.025 Uiso 1 1 calc R U . . .
C26 C 0.71844(13) 1.00533(15) 0.30609(9) 0.0243(3) Uani 1 1 d . . . . .
H26 H 0.756163 1.072456 0.337673 0.029 Uiso 1 1 calc R U . . .
C3 C 1.03390(13) 0.53232(14) 0.32503(9) 0.0221(3) Uani 1 1 d . . . . .
H3 H 1.090434 0.508885 0.292291 0.026 Uiso 1 1 calc R U . . .
C22 C 0.70449(13) 0.78465(15) 0.26855(9) 0.0243(3) Uani 1 1 d . . . . .
H22 H 0.732446 0.699992 0.273883 0.029 Uiso 1 1 calc R U . . .
C24 C 0.56287(13) 0.93432(17) 0.20481(9) 0.0268(3) Uani 1 1 d . . . . .
C25 C 0.62076(13) 1.03018(15) 0.25189(9) 0.0262(3) Uani 1 1 d . . . . .
H25 H 0.592525 1.114739 0.246681 0.031 Uiso 1 1 calc R U . . .
C23 C 0.60622(13) 0.81169(16) 0.21477(9) 0.0271(4) Uani 1 1 d . . . . .
H23 H 0.567561 0.744401 0.183920 0.033 Uiso 1 1 calc R U . . .
C17 C 0.69147(14) 0.09428(15) 0.60327(10) 0.0271(4) Uani 1 1 d . . . . .
C27 C 0.45888(15) 0.9632(2) 0.14352(11) 0.0386(4) Uani 1 1 d . . . . .
H27A H 0.423833 1.042241 0.159194 0.058 Uiso 1 1 calc R U . . .
H27B H 0.404220 0.893319 0.142958 0.058 Uiso 1 1 calc R U . . .
H27C H 0.481101 0.972899 0.088609 0.058 Uiso 1 1 calc R U . . .
C18 C 0.71227(16) -0.04078(16) 0.57378(12) 0.0369(4) Uani 1 1 d . . . . .
H18A H 0.687679 -0.046530 0.514372 0.055 Uiso 1 1 calc R U . . .
H18B H 0.668893 -0.101443 0.602325 0.055 Uiso 1 1 calc R U . . .
H18C H 0.793533 -0.060756 0.585783 0.055 Uiso 1 1 calc R U . . .
C20 C 0.56249(15) 0.11645(17) 0.59425(12) 0.0362(4) Uani 1 1 d . . . . .
H20A H 0.547294 0.198671 0.618567 0.054 Uiso 1 1 calc R U . . .
H20B H 0.527017 0.048514 0.622610 0.054 Uiso 1 1 calc R U . . .
H20C H 0.530856 0.116300 0.535809 0.054 Uiso 1 1 calc R U . . .
C19 C 0.74271(18) 0.10636(19) 0.69419(11) 0.0434(5) Uani 1 1 d . . . . .
H19A H 0.824146 0.086666 0.700413 0.065 Uiso 1 1 calc R U . . .
H19B H 0.704576 0.046728 0.727135 0.065 Uiso 1 1 calc R U . . .
H19C H 0.732112 0.193381 0.713034 0.065 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 C21 1.7768(15) . ?
S1 C1 1.7757(15) . ?
C16 C15 1.4242(19) . ?
C16 C11 1.420(2) . ?
C16 C7 1.4185(19) . ?
C14 C15 1.428(2) . ?
C14 C13 1.434(2) . ?
C14 C1 1.413(2) . ?
C15 C4 1.427(2) . ?
C11 C12 1.437(2) . ?
C11 C10 1.397(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.353(2) . ?
C7 C6 1.438(2) . ?
C7 C8 1.396(2) . ?
C4 C5 1.436(2) . ?
C4 C3 1.396(2) . ?
C21 C26 1.397(2) . ?
C21 C22 1.390(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.351(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(2) . ?
C5 H5 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.394(2) . ?
C2 C3 1.379(2) . ?
C9 C10 1.398(2) . ?
C9 C17 1.536(2) . ?
C13 H13 0.9500 . ?
C10 H10 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.384(2) . ?
C3 H3 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.390(2) . ?
C24 C25 1.392(2) . ?
C24 C23 1.390(2) . ?
C24 C27 1.510(2) . ?
C25 H25 0.9500 . ?
C23 H23 0.9500 . ?
C17 C18 1.532(2) . ?
C17 C20 1.535(2) . ?
C17 C19 1.536(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C1 S1 C21 103.94(7) . . ?
C11 C16 C15 120.42(13) . . ?
C7 C16 C15 120.41(13) . . ?
C7 C16 C11 119.15(13) . . ?
C15 C14 C13 118.22(13) . . ?
C1 C14 C15 117.98(13) . . ?
C1 C14 C13 123.80(14) . . ?
C16 C15 C14 119.95(13) . . ?
C16 C15 C4 119.61(13) . . ?
C4 C15 C14 120.42(13) . . ?
C16 C11 C12 118.23(13) . . ?
C10 C11 C16 119.32(13) . . ?
C10 C11 C12 122.45(14) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 C11 121.51(14) . . ?
C13 C12 H12 119.2 . . ?
C16 C7 C6 118.59(13) . . ?
C8 C7 C16 119.39(13) . . ?
C8 C7 C6 122.02(13) . . ?
C15 C4 C5 118.65(13) . . ?
C3 C4 C15 119.12(13) . . ?
C3 C4 C5 122.22(13) . . ?
C26 C21 S1 116.69(11) . . ?
C22 C21 S1 124.25(12) . . ?
C22 C21 C26 119.03(14) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.26(13) . . ?
C5 C6 H6 119.4 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 122.08(14) . . ?
C9 C8 H8 119.0 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.47(14) . . ?
C6 C5 H5 119.3 . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C3 C2 C1 121.25(14) . . ?
C8 C9 C17 121.72(14) . . ?
C10 C9 C8 117.98(13) . . ?
C10 C9 C17 120.29(14) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 C14 121.66(13) . . ?
C12 C13 H13 119.2 . . ?
C14 C1 S1 121.33(12) . . ?
C2 C1 S1 117.93(11) . . ?
C2 C1 C14 120.60(14) . . ?
C11 C10 C9 122.06(14) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.18(14) . . ?
C25 C26 H26 119.9 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.61(14) . . ?
C2 C3 H3 119.7 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.80(15) . . ?
C23 C22 H22 120.1 . . ?
C25 C24 C27 121.18(15) . . ?
C23 C24 C25 117.47(14) . . ?
C23 C24 C27 121.32(15) . . ?
C26 C25 C24 121.60(15) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C22 C23 C24 121.90(15) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C18 C17 C9 111.56(13) . . ?
C18 C17 C20 108.27(13) . . ?
C18 C17 C19 108.94(15) . . ?
C20 C17 C9 109.90(13) . . ?
C20 C17 C19 109.51(15) . . ?
C19 C17 C9 108.64(13) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 C21 C26 C25 177.61(12) . . . . ?
S1 C21 C22 C23 -177.79(12) . . . . ?
C16 C15 C4 C5 0.08(19) . . . . ?
C16 C15 C4 C3 -179.07(12) . . . . ?
C16 C11 C12 C13 0.8(2) . . . . ?
C16 C11 C10 C9 -0.3(2) . . . . ?
C16 C7 C6 C5 0.2(2) . . . . ?
C16 C7 C8 C9 -0.4(2) . . . . ?
C14 C15 C4 C5 178.83(12) . . . . ?
C14 C15 C4 C3 -0.32(19) . . . . ?
C15 C16 C11 C12 0.18(19) . . . . ?
C15 C16 C11 C10 -179.77(12) . . . . ?
C15 C16 C7 C6 0.65(19) . . . . ?
C15 C16 C7 C8 -179.87(12) . . . . ?
C15 C14 C13 C12 0.8(2) . . . . ?
C15 C14 C1 S1 -176.59(10) . . . . ?
C15 C14 C1 C2 -0.95(19) . . . . ?
C15 C4 C5 C6 0.7(2) . . . . ?
C15 C4 C3 C2 0.0(2) . . . . ?
C11 C16 C15 C14 -0.69(19) . . . . ?
C11 C16 C15 C4 178.07(12) . . . . ?
C11 C16 C7 C6 -178.19(12) . . . . ?
C11 C16 C7 C8 1.30(19) . . . . ?
C11 C12 C13 C14 -1.3(2) . . . . ?
C12 C11 C10 C9 179.70(13) . . . . ?
C7 C16 C15 C14 -179.51(12) . . . . ?
C7 C16 C15 C4 -0.75(19) . . . . ?
C7 C16 C11 C12 179.01(12) . . . . ?
C7 C16 C11 C10 -0.94(19) . . . . ?
C7 C6 C5 C4 -0.8(2) . . . . ?
C7 C8 C9 C10 -0.9(2) . . . . ?
C7 C8 C9 C17 -179.64(13) . . . . ?
C21 S1 C1 C14 -81.81(12) . . . . ?
C21 S1 C1 C2 102.44(12) . . . . ?
C21 C26 C25 C24 0.3(2) . . . . ?
C21 C22 C23 C24 0.4(2) . . . . ?
C6 C7 C8 C9 179.08(13) . . . . ?
C8 C7 C6 C5 -179.32(13) . . . . ?
C8 C9 C10 C11 1.3(2) . . . . ?
C8 C9 C17 C18 -15.4(2) . . . . ?
C8 C9 C17 C20 -135.48(15) . . . . ?
C8 C9 C17 C19 104.73(17) . . . . ?
C5 C4 C3 C2 -179.09(13) . . . . ?
C13 C14 C15 C16 0.23(19) . . . . ?
C13 C14 C15 C4 -178.52(12) . . . . ?
C13 C14 C1 S1 2.65(19) . . . . ?
C13 C14 C1 C2 178.29(13) . . . . ?
C1 S1 C21 C26 -179.27(12) . . . . ?
C1 S1 C21 C22 -0.91(15) . . . . ?
C1 C14 C15 C16 179.52(12) . . . . ?
C1 C14 C15 C4 0.77(19) . . . . ?
C1 C14 C13 C12 -178.45(13) . . . . ?
C1 C2 C3 C4 -0.2(2) . . . . ?
C10 C11 C12 C13 -179.21(13) . . . . ?
C10 C9 C17 C18 165.88(14) . . . . ?
C10 C9 C17 C20 45.79(19) . . . . ?
C10 C9 C17 C19 -74.01(19) . . . . ?
C26 C21 C22 C23 0.5(2) . . . . ?
C3 C4 C5 C6 179.85(13) . . . . ?
C3 C2 C1 S1 176.48(11) . . . . ?
C3 C2 C1 C14 0.7(2) . . . . ?
C22 C21 C26 C25 -0.8(2) . . . . ?
C25 C24 C23 C22 -0.9(2) . . . . ?
C23 C24 C25 C26 0.6(2) . . . . ?
C17 C9 C10 C11 -179.97(13) . . . . ?
C27 C24 C25 C26 -177.67(15) . . . . ?
C27 C24 C23 C22 177.35(15) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pso
_database_code_depnum_ccdc_archive 'CCDC 2530815'
loop_
_audit_author_name
_audit_author_address
'K. R. Justin Thomas'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2026-02-12 deposited with the CCDC.	2026-04-02 downloaded from the CCDC.
;
_audit_creation_date             2026-02-12
_audit_creation_method           
;
FinalCif 2026.2-RC0 by Daniel Kratzert, Freiburg 2026, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C27 H24 O S'
_chemical_formula_moiety         'C27 H24 O S'
_chemical_formula_weight         396.52
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_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.
;

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                   7.4237(3)
_cell_length_b                   29.7475(12)
_cell_length_c                   9.1816(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.311(2)
_cell_angle_gamma                90
_cell_volume                     2027.60(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    5966
_cell_measurement_theta_min      2.828
_cell_measurement_theta_max      26.6768
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.203
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.093
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8965
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.9111
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      103(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'FIXED CHI diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;<Omega scan: start= 185.7; len= 194.5; end= 380.2 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi= 102.001 deg chi=  54.766 deg] 
measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 185.7; len= 194.5; end= 380.2 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi=   0.000 deg chi=  54.766 deg] 
measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 185.7; len= 194.5; end= 380.2 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg phi=  50.999 deg chi=  54.766 deg] 
measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=  87.7; len= 153.0; end= 240.7 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   6.489 deg omega=  20.227 deg chi=  54.766 deg] 
measure for 5.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.766 deg] 
measure for 2.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 7725.0
_diffrn_reflns_number            36530
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_theta_min         2.607
_diffrn_reflns_theta_max         28.131
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_bruker_av_norm_I  385.418
_diffrn_reflns_bruker_number_gt  23840
_reflns_number_total             4943
_reflns_number_gt                3660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.42 (Bruker AXS LLC, 2025)'
_computing_data_reduction        'SAINT V8.42 (Bruker AXS LLC, 2025)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1795)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0777P)²+1.6017P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4943
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1656
_refine_ls_wR_factor_gt          0.1497
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'

_geom_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.
;
_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_
_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 0.00277(7) 0.64939(2) 0.41182(7) 0.02504(17) Uani 1 1 d . . . . .
O1 O -0.0729(2) 0.67342(6) 0.53877(19) 0.0325(4) Uani 1 1 d . . . . .
C1 C 0.2070(3) 0.67781(7) 0.3633(2) 0.0214(5) Uani 1 1 d . . . . .
C2 C 0.2023(3) 0.70574(8) 0.2429(3) 0.0256(5) Uani 1 1 d . . . . .
H2 H 0.096798 0.707459 0.184110 0.031 Uiso 1 1 calc R U . . .
C3 C 0.3537(3) 0.73141(8) 0.2084(3) 0.0257(5) Uani 1 1 d . . . . .
H3 H 0.350481 0.750745 0.126119 0.031 Uiso 1 1 calc R U . . .
C4 C 0.5089(3) 0.72900(7) 0.2930(3) 0.0245(5) Uani 1 1 d . . . . .
C5 C 0.5110(3) 0.70078(8) 0.4138(3) 0.0250(5) Uani 1 1 d . . . . .
H5 H 0.616601 0.698908 0.472442 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3613(3) 0.67536(8) 0.4497(3) 0.0248(5) Uani 1 1 d . . . . .
H6 H 0.364026 0.656365 0.532907 0.030 Uiso 1 1 calc R U . . .
C7 C 0.0996(3) 0.59823(7) 0.4799(2) 0.0217(5) Uani 1 1 d . . . . .
C8 C 0.1260(3) 0.59426(8) 0.6294(3) 0.0238(5) Uani 1 1 d . . . . .
H8 H 0.094062 0.618360 0.692023 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1986(3) 0.55525(7) 0.6870(2) 0.0230(5) Uani 1 1 d . . . . .
H9 H 0.220209 0.553285 0.788898 0.028 Uiso 1 1 calc R U . . .
C10 C 0.2407(3) 0.51867(7) 0.5978(2) 0.0202(4) Uani 1 1 d . . . . .
C11 C 0.2089(3) 0.52221(7) 0.4454(2) 0.0189(4) Uani 1 1 d . . . . .
C12 C 0.1402(3) 0.56283(7) 0.3848(2) 0.0202(4) Uani 1 1 d . . . . .
C13 C 0.6729(3) 0.75623(8) 0.2545(3) 0.0340(6) Uani 1 1 d . . . . .
H13A H 0.779840 0.742630 0.299360 0.051 Uiso 1 1 calc R U . . .
H13B H 0.658466 0.787016 0.290548 0.051 Uiso 1 1 calc R U . . .
H13C H 0.687045 0.756754 0.148432 0.051 Uiso 1 1 calc R U . . .
C14 C 0.3132(3) 0.47745(8) 0.6541(2) 0.0227(5) Uani 1 1 d . . . . .
H14 H 0.338484 0.475099 0.755330 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3465(3) 0.44190(8) 0.5668(2) 0.0218(5) Uani 1 1 d . . . . .
H15 H 0.393219 0.414978 0.607918 0.026 Uiso 1 1 calc R U . . .
C16 C 0.3123(3) 0.44413(7) 0.4128(2) 0.0199(4) Uani 1 1 d . . . . .
C17 C 0.2462(3) 0.48490(7) 0.3536(2) 0.0183(4) Uani 1 1 d . . . . .
C18 C 0.1148(3) 0.56522(7) 0.2298(2) 0.0235(5) Uani 1 1 d . . . . .
H18 H 0.071584 0.592306 0.187378 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2175(3) 0.48797(7) 0.2007(2) 0.0206(4) Uani 1 1 d . . . . .
C20 C 0.1514(3) 0.52955(8) 0.1427(2) 0.0241(5) Uani 1 1 d . . . . .
H20 H 0.132644 0.532217 0.040674 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3429(3) 0.40754(7) 0.3201(2) 0.0210(4) Uani 1 1 d . . . . .
H21 H 0.384447 0.380060 0.360901 0.025 Uiso 1 1 calc R U . . .
C22 C 0.3146(3) 0.40999(7) 0.1705(2) 0.0220(5) Uani 1 1 d . . . . .
C23 C 0.2523(3) 0.45053(8) 0.1127(2) 0.0227(5) Uani 1 1 d . . . . .
H23 H 0.232816 0.452801 0.010592 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3426(3) 0.36872(8) 0.0729(2) 0.0258(5) Uani 1 1 d . . . . .
C25 C 0.1636(4) 0.34224(10) 0.0675(3) 0.0448(7) Uani 1 1 d . . . . .
H25A H 0.068785 0.361306 0.025908 0.067 Uiso 1 1 calc R U . . .
H25B H 0.129989 0.333229 0.166377 0.067 Uiso 1 1 calc R U . . .
H25C H 0.178580 0.315401 0.006903 0.067 Uiso 1 1 calc R U . . .
C26 C 0.4855(5) 0.33731(11) 0.1344(3) 0.0582(10) Uani 1 1 d . . . . .
H26A H 0.504925 0.312390 0.066437 0.087 Uiso 1 1 calc R U . . .
H26B H 0.445336 0.325421 0.228274 0.087 Uiso 1 1 calc R U . . .
H26C H 0.598454 0.353883 0.148018 0.087 Uiso 1 1 calc R U . . .
C27 C 0.3911(4) 0.38205(10) -0.0832(3) 0.0441(7) Uani 1 1 d . . . . .
H27A H 0.412742 0.354906 -0.140997 0.066 Uiso 1 1 calc R U . . .
H27B H 0.500069 0.400638 -0.081953 0.066 Uiso 1 1 calc R U . . .
H27C H 0.291450 0.399138 -0.126516 0.066 Uiso 1 1 calc R U . . .


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 1.4806(18) . ?
S1 C7 1.794(2) . ?
S1 C1 1.794(2) . ?
C1 C2 1.383(3) . ?
C1 C6 1.392(3) . ?
C2 C3 1.397(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(3) . ?
C4 C13 1.506(3) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 C12 1.402(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.422(3) . ?
C10 C14 1.434(3) . ?
C11 C17 1.422(3) . ?
C11 C12 1.424(3) . ?
C12 C18 1.436(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.350(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.437(3) . ?
C15 H15 0.9500 . ?
C16 C21 1.402(3) . ?
C16 C17 1.416(3) . ?
C17 C19 1.421(3) . ?
C18 C20 1.357(3) . ?
C18 H18 0.9500 . ?
C19 C23 1.401(3) . ?
C19 C20 1.432(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(3) . ?
C22 C24 1.535(3) . ?
C23 H23 0.9500 . ?
C24 C26 1.520(3) . ?
C24 C27 1.532(4) . ?
C24 C25 1.545(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 C7 106.76(10) . . ?
O1 S1 C1 107.01(10) . . ?
C7 S1 C1 98.55(10) . . ?
C2 C1 C6 120.3(2) . . ?
C2 C1 S1 117.61(16) . . ?
C6 C1 S1 121.87(18) . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C13 120.7(2) . . ?
C5 C4 C13 120.4(2) . . ?
C6 C5 C4 120.9(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C8 C7 C12 121.4(2) . . ?
C8 C7 S1 118.03(17) . . ?
C12 C7 S1 120.49(17) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.1(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 118.8(2) . . ?
C9 C10 C14 122.6(2) . . ?
C11 C10 C14 118.5(2) . . ?
C10 C11 C17 119.63(19) . . ?
C10 C11 C12 120.3(2) . . ?
C17 C11 C12 120.04(19) . . ?
C7 C12 C11 118.1(2) . . ?
C7 C12 C18 123.5(2) . . ?
C11 C12 C18 118.31(19) . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C10 121.7(2) . . ?
C15 C14 H14 119.1 . . ?
C10 C14 H14 119.1 . . ?
C14 C15 C16 121.0(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C21 C16 C17 119.25(19) . . ?
C21 C16 C15 122.3(2) . . ?
C17 C16 C15 118.5(2) . . ?
C16 C17 C19 118.98(19) . . ?
C16 C17 C11 120.56(19) . . ?
C19 C17 C11 120.46(19) . . ?
C20 C18 C12 121.3(2) . . ?
C20 C18 H18 119.4 . . ?
C12 C18 H18 119.4 . . ?
C23 C19 C17 119.43(19) . . ?
C23 C19 C20 122.4(2) . . ?
C17 C19 C20 118.2(2) . . ?
C18 C20 C19 121.7(2) . . ?
C18 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C22 C21 C16 122.4(2) . . ?
C22 C21 H21 118.8 . . ?
C16 C21 H21 118.8 . . ?
C21 C22 C23 118.0(2) . . ?
C21 C22 C24 120.98(19) . . ?
C23 C22 C24 120.97(19) . . ?
C22 C23 C19 122.0(2) . . ?
C22 C23 H23 119.0 . . ?
C19 C23 H23 119.0 . . ?
C26 C24 C27 109.8(2) . . ?
C26 C24 C22 111.8(2) . . ?
C27 C24 C22 111.9(2) . . ?
C26 C24 C25 107.3(2) . . ?
C27 C24 C25 108.0(2) . . ?
C22 C24 C25 107.9(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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
O1 S1 C1 C2 -103.34(19) . . . . ?
C7 S1 C1 C2 146.12(18) . . . . ?
O1 S1 C1 C6 71.1(2) . . . . ?
C7 S1 C1 C6 -39.5(2) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
S1 C1 C2 C3 174.67(17) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C2 C3 C4 C13 179.2(2) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C13 C4 C5 C6 -179.6(2) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C2 C1 C6 C5 -0.6(3) . . . . ?
S1 C1 C6 C5 -174.84(17) . . . . ?
O1 S1 C7 C8 -14.1(2) . . . . ?
C1 S1 C7 C8 96.61(18) . . . . ?
O1 S1 C7 C12 163.35(17) . . . . ?
C1 S1 C7 C12 -85.91(18) . . . . ?
C12 C7 C8 C9 1.9(3) . . . . ?
S1 C7 C8 C9 179.37(16) . . . . ?
C7 C8 C9 C10 -2.3(3) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C8 C9 C10 C14 -178.9(2) . . . . ?
C9 C10 C11 C17 -178.23(19) . . . . ?
C14 C10 C11 C17 1.2(3) . . . . ?
C9 C10 C11 C12 1.8(3) . . . . ?
C14 C10 C11 C12 -178.86(19) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
S1 C7 C12 C11 -177.10(15) . . . . ?
C8 C7 C12 C18 179.8(2) . . . . ?
S1 C7 C12 C18 2.4(3) . . . . ?
C10 C11 C12 C7 -2.1(3) . . . . ?
C17 C11 C12 C7 177.87(18) . . . . ?
C10 C11 C12 C18 178.35(19) . . . . ?
C17 C11 C12 C18 -1.7(3) . . . . ?
C9 C10 C14 C15 177.4(2) . . . . ?
C11 C10 C14 C15 -2.0(3) . . . . ?
C10 C14 C15 C16 0.7(3) . . . . ?
C14 C15 C16 C21 -179.0(2) . . . . ?
C14 C15 C16 C17 1.3(3) . . . . ?
C21 C16 C17 C19 -1.8(3) . . . . ?
C15 C16 C17 C19 177.96(18) . . . . ?
C21 C16 C17 C11 178.20(18) . . . . ?
C15 C16 C17 C11 -2.1(3) . . . . ?
C10 C11 C17 C16 0.9(3) . . . . ?
C12 C11 C17 C16 -179.14(18) . . . . ?
C10 C11 C17 C19 -179.20(18) . . . . ?
C12 C11 C17 C19 0.8(3) . . . . ?
C7 C12 C18 C20 -178.1(2) . . . . ?
C11 C12 C18 C20 1.4(3) . . . . ?
C16 C17 C19 C23 1.0(3) . . . . ?
C11 C17 C19 C23 -178.94(19) . . . . ?
C16 C17 C19 C20 -179.71(19) . . . . ?
C11 C17 C19 C20 0.3(3) . . . . ?
C12 C18 C20 C19 -0.2(3) . . . . ?
C23 C19 C20 C18 178.6(2) . . . . ?
C17 C19 C20 C18 -0.6(3) . . . . ?
C17 C16 C21 C22 1.5(3) . . . . ?
C15 C16 C21 C22 -178.2(2) . . . . ?
C16 C21 C22 C23 -0.5(3) . . . . ?
C16 C21 C22 C24 -177.6(2) . . . . ?
C21 C22 C23 C19 -0.3(3) . . . . ?
C24 C22 C23 C19 176.9(2) . . . . ?
C17 C19 C23 C22 0.0(3) . . . . ?
C20 C19 C23 C22 -179.2(2) . . . . ?
C21 C22 C24 C26 -29.7(3) . . . . ?
C23 C22 C24 C26 153.2(3) . . . . ?
C21 C22 C24 C27 -153.4(2) . . . . ?
C23 C22 C24 C27 29.6(3) . . . . ?
C21 C22 C24 C25 88.0(3) . . . . ?
C23 C22 C24 C25 -89.1(3) . . . . ?

