# Supplementary Information (SI) for ChemComm.
# 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_ds_blue
_database_code_depnum_ccdc_archive 'CCDC 2542596'
loop_
_audit_author_name
_audit_author_address
'K. R. Justin Thomas'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2026-03-31 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
_audit_creation_date             2024-03-21
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 S2'
_chemical_formula_sum            'C34 H30 S2'
_chemical_formula_weight         502.70
_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      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                   9.6739(2)
_cell_length_b                   12.3529(2)
_cell_length_c                   12.9314(2)
_cell_angle_alpha                118.4910(10)
_cell_angle_beta                 98.7630(10)
_cell_angle_gamma                98.9760(10)
_cell_volume                     1294.95(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9831
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.946
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7067
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1085 before and 0.0520 after correction.
The Ratio of minimum to maximum transmission is 0.9481.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44318
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         1.856
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4796
_reflns_number_total             5305
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0419
_refine_ls_restrained_S_all      1.180
_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)+(0.0764P)²+0.3843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1243
_refine_ls_wR_factor_ref         0.1290
_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), C8(H8), C6(H6), C2(H2), C5(H5), C12(H12), C13(H13), C22(H22),
 C23(H23), C29(H29), C25(H25), C26(H26), C33(H33), C30(H30), C32(H32)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C), C34(H34A,H34B,
 H34C), C27(H27A,H27B,H27C)
;
_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
S2 S 0.41124(5) 0.28098(4) 0.30080(3) 0.02084(13) Uani 1 1 d . . . . .
S1 S 0.65123(4) 0.20983(4) 0.67297(3) 0.01946(13) Uani 1 1 d . . . . .
C14 C 0.44935(16) 0.34515(14) 0.68569(13) 0.0153(3) Uani 1 1 d . . . . .
C16 C 0.27184(16) 0.47332(13) 0.71263(13) 0.0146(3) Uani 1 1 d . . . . .
C10 C 0.18398(16) 0.55376(14) 0.89592(14) 0.0170(3) Uani 1 1 d . . . . .
H10 H 0.186814 0.562855 0.973478 0.020 Uiso 1 1 calc R . . . .
C15 C 0.35891(16) 0.40191(13) 0.64069(13) 0.0144(3) Uani 1 1 d . . . . .
C4 C 0.35180(16) 0.38643(14) 0.52341(13) 0.0151(3) Uani 1 1 d . . . . .
C1 C 0.53441(16) 0.27536(14) 0.61276(14) 0.0158(3) Uani 1 1 d . . . . .
C7 C 0.18147(16) 0.53166(14) 0.67000(13) 0.0154(3) Uani 1 1 d . . . . .
C9 C 0.09251(16) 0.60888(14) 0.85366(14) 0.0166(3) Uani 1 1 d . . . . .
C8 C 0.09362(16) 0.59726(14) 0.74075(14) 0.0165(3) Uani 1 1 d . . . . .
H8 H 0.032696 0.635172 0.711083 0.020 Uiso 1 1 calc R . . . .
C11 C 0.27200(16) 0.48525(14) 0.82734(13) 0.0158(3) Uani 1 1 d . . . . .
C6 C 0.18462(17) 0.52126(14) 0.55479(14) 0.0175(3) Uani 1 1 d . . . . .
H6 H 0.130294 0.564726 0.527408 0.021 Uiso 1 1 calc R . . . .
C17 C -0.01405(17) 0.67375(14) 0.92309(14) 0.0177(3) Uani 1 1 d . . . . .
C2 C 0.52277(16) 0.25608(14) 0.49625(13) 0.0167(3) Uani 1 1 d . . . . .
H2 H 0.578352 0.206636 0.447093 0.020 Uiso 1 1 calc R . . . .
C5 C 0.26348(17) 0.45077(15) 0.48488(14) 0.0175(3) Uani 1 1 d . . . . .
H5 H 0.260551 0.443446 0.407988 0.021 Uiso 1 1 calc R . . . .
C12 C 0.36312(17) 0.42588(15) 0.86960(14) 0.0185(3) Uani 1 1 d . . . . .
H12 H 0.363948 0.432681 0.946046 0.022 Uiso 1 1 calc R . . . .
C31 C 0.55751(17) -0.08181(15) 0.09458(14) 0.0185(3) Uani 1 1 d . . . . .
C19 C -0.16670(17) 0.58166(15) 0.85551(14) 0.0203(3) Uani 1 1 d . . . . .
H19A H -0.190982 0.562944 0.771258 0.030 Uiso 1 1 calc GR . . . .
H19B H -0.237590 0.621290 0.896646 0.030 Uiso 1 1 calc GR . . . .
H19C H -0.168636 0.502169 0.855633 0.030 Uiso 1 1 calc GR . . . .
C3 C 0.43040(16) 0.30853(14) 0.45075(13) 0.0160(3) Uani 1 1 d . . . . .
C20 C 0.02050(18) 0.70214(16) 1.05467(14) 0.0213(3) Uani 1 1 d . . . . .
H20A H 0.015573 0.622155 1.054398 0.032 Uiso 1 1 calc GR . . . .
H20B H -0.050186 0.743061 1.095028 0.032 Uiso 1 1 calc GR . . . .
H20C H 0.118188 0.759337 1.098682 0.032 Uiso 1 1 calc GR . . . .
C13 C 0.44827(17) 0.36013(15) 0.80282(14) 0.0179(3) Uani 1 1 d . . . . .
H13 H 0.508613 0.323121 0.834198 0.022 Uiso 1 1 calc R . . . .
C28 C 0.46964(17) 0.14003(15) 0.22634(13) 0.0173(3) Uani 1 1 d . . . . .
C22 C 0.88310(18) 0.24502(15) 0.58244(15) 0.0236(4) Uani 1 1 d . . . . .
H22 H 0.908454 0.331515 0.646859 0.028 Uiso 1 1 calc R . . . .
C21 C 0.76034(16) 0.15942(15) 0.56898(14) 0.0176(3) Uani 1 1 d . . . . .
C24 C 0.93557(18) 0.07778(16) 0.40760(15) 0.0233(3) Uani 1 1 d . . . . .
C23 C 0.96873(18) 0.20379(16) 0.50142(16) 0.0259(4) Uani 1 1 d . . . . .
H23 H 1.051757 0.263194 0.510501 0.031 Uiso 1 1 calc R . . . .
C29 C 0.60385(18) 0.14752(16) 0.20019(16) 0.0241(4) Uani 1 1 d . . . . .
H29 H 0.666346 0.228444 0.226898 0.029 Uiso 1 1 calc R . . . .
C25 C 0.8134(2) -0.00744(16) 0.39614(16) 0.0286(4) Uani 1 1 d . . . . .
H25 H 0.789440 -0.094342 0.332821 0.034 Uiso 1 1 calc R . . . .
C18 C -0.01057(19) 0.80049(15) 0.92665(16) 0.0240(4) Uani 1 1 d . . . . .
H18A H 0.088838 0.855415 0.962992 0.036 Uiso 1 1 calc GR . . . .
H18B H -0.074046 0.843478 0.975693 0.036 Uiso 1 1 calc GR . . . .
H18C H -0.044270 0.783288 0.843533 0.036 Uiso 1 1 calc GR . . . .
C26 C 0.72609(19) 0.03237(16) 0.47561(16) 0.0257(4) Uani 1 1 d . . . . .
H26 H 0.642929 -0.027029 0.466344 0.031 Uiso 1 1 calc R . . . .
C33 C 0.37981(18) 0.02092(16) 0.18649(15) 0.0239(4) Uani 1 1 d . . . . .
H33 H 0.287900 0.014386 0.203774 0.029 Uiso 1 1 calc R . . . .
C30 C 0.64660(18) 0.03775(16) 0.13555(16) 0.0245(4) Uani 1 1 d . . . . .
H30 H 0.738839 0.044294 0.118837 0.029 Uiso 1 1 calc R . . . .
C34 C 0.60516(19) -0.20056(16) 0.02304(15) 0.0248(4) Uani 1 1 d . . . . .
H34A H 0.653571 -0.191807 -0.034885 0.037 Uiso 1 1 calc GR . . . .
H34B H 0.520322 -0.274557 -0.021546 0.037 Uiso 1 1 calc GR . . . .
H34C H 0.672603 -0.212632 0.078965 0.037 Uiso 1 1 calc GR . . . .
C32 C 0.42391(18) -0.08840(16) 0.12157(16) 0.0246(4) Uani 1 1 d . . . . .
H32 H 0.361679 -0.169391 0.095002 0.030 Uiso 1 1 calc R . . . .
C27 C 1.0305(2) 0.03478(19) 0.32095(18) 0.0355(4) Uani 1 1 d . . . . .
H27A H 0.976747 0.011173 0.239381 0.053 Uiso 1 1 calc GR . . . .
H27B H 1.059088 -0.039233 0.317783 0.053 Uiso 1 1 calc GR . . . .
H27C H 1.117386 0.104485 0.349458 0.053 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 C3 1.7752(15) . ?
S2 C28 1.7752(15) . ?
S1 C1 1.7769(15) . ?
S1 C21 1.7746(16) . ?
C14 C15 1.422(2) . ?
C14 C1 1.411(2) . ?
C14 C13 1.438(2) . ?
C16 C15 1.428(2) . ?
C16 C7 1.420(2) . ?
C16 C11 1.419(2) . ?
C10 C9 1.393(2) . ?
C10 C11 1.402(2) . ?
C15 C4 1.424(2) . ?
C4 C5 1.439(2) . ?
C4 C3 1.404(2) . ?
C1 C2 1.392(2) . ?
C7 C8 1.400(2) . ?
C7 C6 1.439(2) . ?
C9 C8 1.399(2) . ?
C9 C17 1.538(2) . ?
C11 C12 1.432(2) . ?
C6 C5 1.351(2) . ?
C17 C19 1.540(2) . ?
C17 C20 1.533(2) . ?
C17 C18 1.539(2) . ?
C2 C3 1.396(2) . ?
C12 C13 1.357(2) . ?
C31 C30 1.386(2) . ?
C31 C34 1.505(2) . ?
C31 C32 1.389(2) . ?
C28 C29 1.391(2) . ?
C28 C33 1.388(2) . ?
C22 C21 1.389(2) . ?
C22 C23 1.389(2) . ?
C21 C26 1.392(2) . ?
C24 C23 1.386(2) . ?
C24 C25 1.391(2) . ?
C24 C27 1.510(2) . ?
C29 C30 1.381(2) . ?
C25 C26 1.387(2) . ?
C33 C32 1.385(2) . ?

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
C28 S2 C3 102.97(7) . . ?
C21 S1 C1 103.03(7) . . ?
C15 C14 C13 118.34(13) . . ?
C1 C14 C15 118.58(13) . . ?
C1 C14 C13 123.07(14) . . ?
C7 C16 C15 120.83(13) . . ?
C11 C16 C15 120.49(13) . . ?
C11 C16 C7 118.66(13) . . ?
C9 C10 C11 121.94(14) . . ?
C14 C15 C16 119.81(13) . . ?
C14 C15 C4 120.77(13) . . ?
C4 C15 C16 119.41(13) . . ?
C15 C4 C5 118.33(13) . . ?
C3 C4 C15 118.47(13) . . ?
C3 C4 C5 123.20(13) . . ?
C14 C1 S1 117.81(11) . . ?
C2 C1 S1 121.73(11) . . ?
C2 C1 C14 120.43(13) . . ?
C16 C7 C6 118.15(13) . . ?
C8 C7 C16 119.46(14) . . ?
C8 C7 C6 122.40(14) . . ?
C10 C9 C8 117.84(14) . . ?
C10 C9 C17 122.15(13) . . ?
C8 C9 C17 119.91(13) . . ?
C9 C8 C7 122.25(14) . . ?
C16 C11 C12 118.35(13) . . ?
C10 C11 C16 119.82(14) . . ?
C10 C11 C12 121.83(14) . . ?
C5 C6 C7 121.13(14) . . ?
C9 C17 C19 107.54(12) . . ?
C9 C17 C18 110.35(12) . . ?
C20 C17 C9 112.43(13) . . ?
C20 C17 C19 108.33(12) . . ?
C20 C17 C18 108.13(13) . . ?
C18 C17 C19 110.03(13) . . ?
C1 C2 C3 120.79(14) . . ?
C6 C5 C4 121.95(14) . . ?
C13 C12 C11 121.42(14) . . ?
C30 C31 C34 120.57(14) . . ?
C30 C31 C32 118.10(14) . . ?
C32 C31 C34 121.33(15) . . ?
C4 C3 S2 118.18(11) . . ?
C2 C3 S2 121.11(11) . . ?
C2 C3 C4 120.70(13) . . ?
C12 C13 C14 121.55(14) . . ?
C29 C28 S2 119.71(12) . . ?
C33 C28 S2 121.13(12) . . ?
C33 C28 C29 119.03(14) . . ?
C21 C22 C23 119.80(15) . . ?
C22 C21 S1 120.42(12) . . ?
C22 C21 C26 119.47(15) . . ?
C26 C21 S1 120.08(12) . . ?
C23 C24 C25 118.25(15) . . ?
C23 C24 C27 120.54(16) . . ?
C25 C24 C27 121.21(15) . . ?
C24 C23 C22 121.38(15) . . ?
C30 C29 C28 120.24(15) . . ?
C26 C25 C24 121.10(15) . . ?
C25 C26 C21 119.98(15) . . ?
C32 C33 C28 120.13(15) . . ?
C29 C30 C31 121.28(15) . . ?
C33 C32 C31 121.21(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_dso2
_database_code_depnum_ccdc_archive 'CCDC 2542599'
loop_
_audit_author_name
_audit_author_address
'K. R. Justin Thomas'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2026-03-31 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
_audit_creation_date             2024-12-14
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 O4 S2'
_chemical_formula_sum            'C34 H30 O4 S2'
_chemical_formula_weight         566.70
_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                   9.7203(3)
_cell_length_b                   12.4319(3)
_cell_length_c                   13.7673(4)
_cell_angle_alpha                71.5440(10)
_cell_angle_beta                 70.8070(10)
_cell_angle_gamma                67.0850(10)
_cell_volume                     1412.79(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.93
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1187 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.9510.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            73288
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         1.604
_diffrn_ambient_temperature      103.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4757
_reflns_number_total             5801
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5796
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.037
_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)+(0.0553P)²+0.5997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1090
_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:
 C13(H13), C2(H2), C6(H6), C12(H12), C5(H5), C10(H10), C8(H8), C33(H33),
 C32(H32), C26(H26), C23(H23), C25(H25), C22(H22), C29(H29), C30(H30)
2.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C27(H27A,H27B,H27C), C20(H20A,H20B,H20C), 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
S2 S 0.46490(5) 0.76372(4) 0.19859(3) 0.02211(12) Uani 1 1 d . . . . .
S1 S 0.99653(5) 0.43632(4) 0.26113(4) 0.02558(12) Uani 1 1 d . . . . .
O4 O 0.31409(15) 0.81946(10) 0.25746(9) 0.0281(3) Uani 1 1 d . . . . .
O3 O 0.57387(15) 0.82816(10) 0.15747(9) 0.0282(3) Uani 1 1 d . . . . .
O1 O 1.06212(14) 0.38863(11) 0.35170(11) 0.0323(3) Uani 1 1 d . . . . .
O2 O 1.03152(15) 0.53744(11) 0.18424(11) 0.0344(3) Uani 1 1 d . . . . .
C16 C 0.47712(19) 0.34874(14) 0.46495(12) 0.0188(3) Uani 1 1 d . . . . .
C15 C 0.55532(18) 0.43096(14) 0.39681(12) 0.0180(3) Uani 1 1 d . . . . .
C11 C 0.55896(19) 0.23306(14) 0.51496(12) 0.0200(3) Uani 1 1 d . . . . .
C4 C 0.46917(19) 0.54697(14) 0.34775(12) 0.0192(3) Uani 1 1 d . . . . .
C13 C 0.79775(19) 0.27891(15) 0.43105(13) 0.0215(4) Uani 1 1 d . . . . .
H13 H 0.906102 0.255162 0.420712 0.026 Uiso 1 1 calc R . . . .
C14 C 0.71870(19) 0.39488(14) 0.37635(12) 0.0194(3) Uani 1 1 d . . . . .
C2 C 0.7109(2) 0.58663(15) 0.25325(13) 0.0220(4) Uani 1 1 d . . . . .
H2 H 0.763934 0.638693 0.203302 0.026 Uiso 1 1 calc R . . . .
C28 C 0.44534(19) 0.72498(14) 0.09222(13) 0.0207(3) Uani 1 1 d . . . . .
C7 C 0.31548(19) 0.38018(15) 0.48359(13) 0.0210(3) Uani 1 1 d . . . . .
C1 C 0.79344(19) 0.47521(15) 0.30248(13) 0.0210(3) Uani 1 1 d . . . . .
C6 C 0.2330(2) 0.49779(15) 0.43565(13) 0.0230(4) Uani 1 1 d . . . . .
H6 H 0.124339 0.520569 0.448730 0.028 Uiso 1 1 calc R . . . .
C12 C 0.72148(19) 0.20300(15) 0.49677(13) 0.0215(4) Uani 1 1 d . . . . .
H12 H 0.777613 0.127356 0.531955 0.026 Uiso 1 1 calc R . . . .
C3 C 0.55164(19) 0.62301(14) 0.27610(12) 0.0202(3) Uani 1 1 d . . . . .
C5 C 0.3047(2) 0.57745(15) 0.37240(13) 0.0223(4) Uani 1 1 d . . . . .
H5 H 0.245315 0.655423 0.343495 0.027 Uiso 1 1 calc R . . . .
C10 C 0.4791(2) 0.15379(15) 0.58034(13) 0.0225(4) Uani 1 1 d . . . . .
H10 H 0.534869 0.077071 0.614138 0.027 Uiso 1 1 calc R . . . .
C9 C 0.3205(2) 0.18359(15) 0.59753(13) 0.0240(4) Uani 1 1 d . . . . .
C21 C 1.04959(19) 0.31947(15) 0.19583(13) 0.0239(4) Uani 1 1 d . . . . .
C8 C 0.2418(2) 0.29735(15) 0.54816(13) 0.0238(4) Uani 1 1 d . . . . .
H8 H 0.133573 0.319337 0.558934 0.029 Uiso 1 1 calc R . . . .
C31 C 0.4213(2) 0.66133(15) -0.07650(14) 0.0248(4) Uani 1 1 d . . . . .
C24 C 1.1293(2) 0.13574(16) 0.09345(14) 0.0275(4) Uani 1 1 d . . . . .
C33 C 0.3303(2) 0.67869(16) 0.10491(13) 0.0266(4) Uani 1 1 d . . . . .
H33 H 0.258765 0.669375 0.170868 0.032 Uiso 1 1 calc R . . . .
C32 C 0.3205(2) 0.64626(16) 0.02103(14) 0.0277(4) Uani 1 1 d . . . . .
H32 H 0.242921 0.612900 0.030373 0.033 Uiso 1 1 calc R . . . .
C26 C 1.0098(2) 0.34451(16) 0.10115(14) 0.0286(4) Uani 1 1 d . . . . .
H26 H 0.955258 0.423910 0.071381 0.034 Uiso 1 1 calc R . . . .
C23 C 1.1680(2) 0.11302(16) 0.18848(14) 0.0293(4) Uani 1 1 d . . . . .
H23 H 1.222297 0.033691 0.218572 0.035 Uiso 1 1 calc R . . . .
C25 C 1.0502(2) 0.25282(16) 0.05053(14) 0.0293(4) Uani 1 1 d . . . . .
H25 H 1.023582 0.269939 -0.014509 0.035 Uiso 1 1 calc R . . . .
C22 C 1.1289(2) 0.20378(16) 0.23982(14) 0.0270(4) Uani 1 1 d . . . . .
H22 H 1.156055 0.187031 0.304577 0.032 Uiso 1 1 calc R . . . .
C17 C 0.2299(2) 0.09854(16) 0.66816(15) 0.0305(4) Uani 1 1 d . . . . .
C34 C 0.4085(2) 0.62824(18) -0.16818(15) 0.0339(4) Uani 1 1 d . . . . .
H34A H 0.387159 0.552002 -0.144381 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.505249 0.620369 -0.222084 0.051 Uiso 1 1 calc GR . . . .
H34C H 0.324687 0.690737 -0.197966 0.051 Uiso 1 1 calc GR . . . .
C27 C 1.1753(2) 0.03699(17) 0.03685(16) 0.0351(5) Uani 1 1 d . . . . .
H27A H 1.274077 0.033800 -0.014064 0.053 Uiso 1 1 calc GR . . . .
H27B H 1.096802 0.052419 -0.000276 0.053 Uiso 1 1 calc GR . . . .
H27C H 1.184939 -0.039571 0.088020 0.053 Uiso 1 1 calc GR . . . .
C29 C 0.5485(2) 0.7394(2) -0.00399(14) 0.0352(5) Uani 1 1 d . . . . .
H29 H 0.628279 0.770187 -0.012740 0.042 Uiso 1 1 calc R . . . .
C20 C 0.1097(2) 0.15715(19) 0.75679(15) 0.0371(5) Uani 1 1 d . . . . .
H20A H 0.161504 0.171300 0.799559 0.056 Uiso 1 1 calc GR . . . .
H20B H 0.049552 0.104131 0.801228 0.056 Uiso 1 1 calc GR . . . .
H20C H 0.041194 0.233513 0.726275 0.056 Uiso 1 1 calc GR . . . .
C30 C 0.5340(2) 0.7086(2) -0.08744(15) 0.0385(5) Uani 1 1 d . . . . .
H30 H 0.603566 0.720147 -0.154015 0.046 Uiso 1 1 calc R . . . .
C18 C 0.3329(3) -0.02137(18) 0.71785(19) 0.0466(6) Uani 1 1 d . . . . .
H18A H 0.409380 -0.060865 0.662181 0.070 Uiso 1 1 calc GR . . . .
H18B H 0.270057 -0.072273 0.762650 0.070 Uiso 1 1 calc GR . . . .
H18C H 0.385363 -0.007887 0.760589 0.070 Uiso 1 1 calc GR . . . .
C19 C 0.1476(3) 0.0765(2) 0.60129(18) 0.0458(6) Uani 1 1 d . . . . .
H19A H 0.077283 0.152726 0.572242 0.069 Uiso 1 1 calc GR . . . .
H19B H 0.089250 0.022143 0.645602 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.223910 0.040635 0.543540 0.069 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S2 O4 1.4386(13) . ?
S2 O3 1.4365(13) . ?
S2 C28 1.7647(17) . ?
S2 C3 1.7807(16) . ?
S1 O1 1.4398(13) . ?
S1 O2 1.4388(13) . ?
S1 C1 1.7740(17) . ?
S1 C21 1.7672(18) . ?
C16 C15 1.425(2) . ?
C16 C11 1.420(2) . ?
C16 C7 1.417(2) . ?
C15 C4 1.433(2) . ?
C15 C14 1.426(2) . ?
C11 C12 1.427(2) . ?
C11 C10 1.400(2) . ?
C4 C3 1.410(2) . ?
C4 C5 1.438(2) . ?
C13 C14 1.437(2) . ?
C13 C12 1.350(2) . ?
C14 C1 1.413(2) . ?
C2 C1 1.385(2) . ?
C2 C3 1.387(2) . ?
C28 C33 1.386(2) . ?
C28 C29 1.381(2) . ?
C7 C6 1.428(2) . ?
C7 C8 1.393(2) . ?
C6 C5 1.348(2) . ?
C10 C9 1.393(2) . ?
C9 C8 1.392(2) . ?
C9 C17 1.533(2) . ?
C21 C26 1.388(3) . ?
C21 C22 1.386(2) . ?
C31 C32 1.385(2) . ?
C31 C34 1.500(2) . ?
C31 C30 1.380(3) . ?
C24 C23 1.393(3) . ?
C24 C25 1.393(3) . ?
C24 C27 1.504(3) . ?
C33 C32 1.379(2) . ?
C26 C25 1.383(3) . ?
C23 C22 1.383(3) . ?
C17 C20 1.532(3) . ?
C17 C18 1.528(3) . ?
C17 C19 1.542(3) . ?
C29 C30 1.384(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
O4 S2 C28 108.56(8) . . ?
O4 S2 C3 109.66(7) . . ?
O3 S2 O4 118.67(7) . . ?
O3 S2 C28 107.82(8) . . ?
O3 S2 C3 107.57(8) . . ?
C28 S2 C3 103.50(8) . . ?
O1 S1 C1 109.81(8) . . ?
O1 S1 C21 108.14(8) . . ?
O2 S1 O1 118.93(8) . . ?
O2 S1 C1 107.17(8) . . ?
O2 S1 C21 108.11(8) . . ?
C21 S1 C1 103.62(8) . . ?
C11 C16 C15 121.03(15) . . ?
C7 C16 C15 120.65(15) . . ?
C7 C16 C11 118.32(15) . . ?
C16 C15 C4 119.56(15) . . ?
C16 C15 C14 119.28(14) . . ?
C14 C15 C4 121.14(14) . . ?
C16 C11 C12 117.81(15) . . ?
C10 C11 C16 119.66(15) . . ?
C10 C11 C12 122.52(15) . . ?
C15 C4 C5 118.10(14) . . ?
C3 C4 C15 117.77(15) . . ?
C3 C4 C5 124.11(15) . . ?
C12 C13 C14 121.47(16) . . ?
C15 C14 C13 118.33(15) . . ?
C1 C14 C15 117.81(14) . . ?
C1 C14 C13 123.86(15) . . ?
C1 C2 C3 120.72(15) . . ?
C33 C28 S2 120.84(13) . . ?
C29 C28 S2 118.94(13) . . ?
C29 C28 C33 120.20(16) . . ?
C16 C7 C6 118.18(15) . . ?
C8 C7 C16 119.73(15) . . ?
C8 C7 C6 122.09(16) . . ?
C14 C1 S1 122.35(13) . . ?
C2 C1 S1 116.26(13) . . ?
C2 C1 C14 121.27(15) . . ?
C5 C6 C7 121.97(16) . . ?
C13 C12 C11 121.93(15) . . ?
C4 C3 S2 123.68(13) . . ?
C2 C3 S2 114.77(12) . . ?
C2 C3 C4 121.24(15) . . ?
C6 C5 C4 121.44(15) . . ?
C9 C10 C11 122.22(15) . . ?
C10 C9 C17 123.44(16) . . ?
C8 C9 C10 117.47(15) . . ?
C8 C9 C17 119.09(16) . . ?
C26 C21 S1 119.44(13) . . ?
C22 C21 S1 119.96(14) . . ?
C22 C21 C26 120.60(17) . . ?
C9 C8 C7 122.58(16) . . ?
C32 C31 C34 121.28(16) . . ?
C30 C31 C32 118.08(16) . . ?
C30 C31 C34 120.65(16) . . ?
C23 C24 C25 118.43(17) . . ?
C23 C24 C27 120.91(17) . . ?
C25 C24 C27 120.64(17) . . ?
C32 C33 C28 119.49(16) . . ?
C33 C32 C31 121.35(16) . . ?
C25 C26 C21 119.42(17) . . ?
C22 C23 C24 121.22(17) . . ?
C26 C25 C24 121.02(17) . . ?
C23 C22 C21 119.32(17) . . ?
C9 C17 C19 108.67(15) . . ?
C20 C17 C9 109.02(14) . . ?
C20 C17 C19 109.16(17) . . ?
C18 C17 C9 112.42(16) . . ?
C18 C17 C20 108.38(17) . . ?
C18 C17 C19 109.14(17) . . ?
C28 C29 C30 119.12(17) . . ?
C31 C30 C29 121.73(17) . . ?

_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_ds_green
_database_code_depnum_ccdc_archive 'CCDC 2542597'
loop_
_audit_author_name
_audit_author_address
'K. R. Justin Thomas'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2026-03-31 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2026.2-RC6 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            'C34 H30 S2'
_chemical_formula_moiety         'C34 H30 S2'
_chemical_formula_weight         502.7
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -y, -z'

_cell_length_a                   9.8410(3)
_cell_length_b                   12.1021(4)
_cell_length_c                   12.1440(4)
_cell_angle_alpha                65.1220(10)
_cell_angle_beta                 88.5840(10)
_cell_angle_gamma                84.2020(10)
_cell_volume                     1305.14(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9146
_cell_measurement_theta_min      2.6515
_cell_measurement_theta_max      26.8559
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.943
_exptl_absorpt_correction_T_max  0.978
_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 0.9642
_shelx_estimated_absorpt_T_min   0.941
_shelx_estimated_absorpt_T_max   0.978
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(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       'Four Circle Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.766 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.766 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start= 186.5; len= 209.0; end= 395.5 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=  10.385 deg phi= 108.000 deg chi=  54.766 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 186.5; len= 209.0; end= 395.5 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=  10.385 deg phi= 252.000 deg chi=  54.766 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 186.5; len= 209.0; end= 395.5 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=  10.385 deg phi= 324.000 deg chi=  54.766 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=  35.5; len=-209.0; end=-173.5 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=  10.385 deg phi=  36.000 deg chi=  54.766 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=  35.5; len=-209.0; end=-173.5 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=  10.385 deg phi= 180.000 deg chi=  54.766 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=  42.3; len=-209.0; end=-166.7 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=  13.795 deg phi=   0.000 deg chi=  54.766 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 207.2; len= 209.0; end= 416.2 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=  20.745 deg phi= 270.000 deg chi=  54.766 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=  56.2; len=-209.0; end=-152.8 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=  20.745 deg phi= 126.000 deg chi=  54.766 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 207.2; len= 209.0; end= 416.2 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=  20.745 deg phi= 198.000 deg chi=  54.766 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 207.2; len= 209.0; end= 416.2 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=  20.745 deg phi=  54.000 deg chi=  54.766 deg] 
measure for 3.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 184.1; len= 209.0; end= 393.1 at [Counterclockwise Eulerian 
angles: dx= 60.00 mm theta=   9.197 deg phi= 306.000 deg chi=  54.766 deg] 
measure for 3.0 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= 60.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.766 deg] 
measure for 3.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
;
_diffrn_measurement_bruker_total_exposure_time 14694.0
_diffrn_reflns_number            49182
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_theta_min         1.849
_diffrn_reflns_theta_max         26.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_bruker_av_norm_I  4892.932
_diffrn_reflns_bruker_number_gt  47824
_reflns_number_total             5588
_reflns_number_gt                5193
_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)+(0.0583P)²+0.5164P] 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         5588
_refine_ls_number_parameters     361
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.1019
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.047
_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'
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 0.81353(3) 0.49412(4) 0.31418(3) 0.03286(11) Uani 1 1 d . . . . .
S2 S 0.37315(4) 0.21491(3) 0.46679(3) 0.02891(10) Uani 1 1 d . . . . .
C1 C 0.85527(13) 0.41029(13) 0.47074(11) 0.0272(3) Uani 1 1 d . . . . .
C2 C 0.98544(14) 0.34855(15) 0.49966(12) 0.0325(3) Uani 1 1 d . . . . .
H2 H 1.043093 0.345036 0.437064 0.039 Uiso 1 1 calc R U . . .
C3 C 1.03168(14) 0.29192(14) 0.61967(12) 0.0315(3) Uani 1 1 d . . . . .
H3 H 1.121573 0.251455 0.638123 0.038 Uiso 1 1 calc R U . . .
C4 C 0.94822(14) 0.29362(12) 0.71324(12) 0.0266(3) Uani 1 1 d . . . . .
C5 C 0.81748(13) 0.35519(12) 0.68294(12) 0.0262(3) Uani 1 1 d . . . . .
H5 H 0.758650 0.356297 0.745755 0.031 Uiso 1 1 calc R U . . .
C6 C 0.77136(13) 0.41480(12) 0.56331(12) 0.0266(3) Uani 1 1 d . . . . .
H6 H 0.683052 0.458500 0.544481 0.032 Uiso 1 1 calc R U . . .
C7 C 0.64964(12) 0.45734(11) 0.29245(11) 0.0213(2) Uani 1 1 d . . . . .
C8 C 0.58399(12) 0.53164(10) 0.17968(10) 0.0186(2) Uani 1 1 d . . . . .
C9 C 0.44826(12) 0.51141(10) 0.16107(10) 0.0176(2) Uani 1 1 d . . . . .
C10 C 0.38256(12) 0.41440(10) 0.25081(10) 0.0189(2) Uani 1 1 d . . . . .
C11 C 0.45545(13) 0.33906(11) 0.35933(11) 0.0211(2) Uani 1 1 d . . . . .
C12 C 0.58614(12) 0.36167(11) 0.38002(11) 0.0220(2) Uani 1 1 d . . . . .
H12 H 0.632559 0.311265 0.454736 0.026 Uiso 1 1 calc R U . . .
C13 C 1.00007(16) 0.23287(14) 0.84316(12) 0.0332(3) Uani 1 1 d . . . . .
H13A H 1.091971 0.191796 0.846602 0.050 Uiso 1 1 calc R U . . .
H13B H 0.938631 0.172512 0.892368 0.050 Uiso 1 1 calc R U . . .
H13C H 1.003260 0.294870 0.874851 0.050 Uiso 1 1 calc R U . . .
C14 C 0.64687(12) 0.62764(11) 0.08344(11) 0.0208(2) Uani 1 1 d . . . . .
H14 H 0.739411 0.638598 0.092876 0.025 Uiso 1 1 calc R U . . .
C15 C 0.57765(12) 0.70280(11) -0.02024(11) 0.0207(2) Uani 1 1 d . . . . .
H15 H 0.622865 0.764616 -0.082348 0.025 Uiso 1 1 calc R U . . .
C16 C 0.43720(12) 0.69093(10) -0.03817(10) 0.0184(2) Uani 1 1 d . . . . .
C17 C 0.37476(12) 0.59270(10) 0.05240(10) 0.0175(2) Uani 1 1 d . . . . .
C18 C 0.24467(13) 0.39996(11) 0.22793(11) 0.0215(2) Uani 1 1 d . . . . .
H18 H 0.201563 0.333195 0.285700 0.026 Uiso 1 1 calc R U . . .
C19 C 0.23650(12) 0.57897(11) 0.03484(10) 0.0190(2) Uani 1 1 d . . . . .
C20 C 0.17428(12) 0.47878(11) 0.12637(11) 0.0221(2) Uani 1 1 d . . . . .
H20 H 0.082196 0.467691 0.115396 0.026 Uiso 1 1 calc R U . . .
C21 C 0.47547(14) 0.16548(11) 0.60072(11) 0.0246(3) Uani 1 1 d . . . . .
C22 C 0.45387(14) 0.22270(12) 0.67905(12) 0.0273(3) Uani 1 1 d . . . . .
H22 H 0.388396 0.291944 0.658485 0.033 Uiso 1 1 calc R U . . .
C23 C 0.52832(14) 0.17812(12) 0.78701(12) 0.0289(3) Uani 1 1 d . . . . .
H23 H 0.513252 0.217665 0.839862 0.035 Uiso 1 1 calc R U . . .
C24 C 0.62484(14) 0.07653(12) 0.81983(11) 0.0273(3) Uani 1 1 d . . . . .
C25 C 0.64586(14) 0.02124(12) 0.73981(12) 0.0282(3) Uani 1 1 d . . . . .
H25 H 0.712241 -0.047280 0.759763 0.034 Uiso 1 1 calc R U . . .
C26 C 0.57175(15) 0.06432(12) 0.63167(12) 0.0274(3) Uani 1 1 d . . . . .
H26 H 0.586728 0.024785 0.578799 0.033 Uiso 1 1 calc R U . . .
C27 C 0.36044(12) 0.77471(10) -0.13986(10) 0.0197(2) Uani 1 1 d . . . . .
H27 H 0.403292 0.839961 -0.200088 0.024 Uiso 1 1 calc R U . . .
C28 C 0.22267(12) 0.76498(11) -0.15518(11) 0.0198(2) Uani 1 1 d . . . . .
C29 C 0.16390(12) 0.66524(11) -0.06801(11) 0.0204(2) Uani 1 1 d . . . . .
H29 H 0.071278 0.655597 -0.078905 0.025 Uiso 1 1 calc R U . . .
C30 C 0.70194(16) 0.02684(15) 0.93927(13) 0.0386(3) Uani 1 1 d . . . . .
H30A H 0.795125 -0.004188 0.929202 0.058 Uiso 1 1 calc R U . . .
H30B H 0.655531 -0.039839 0.999953 0.058 Uiso 1 1 calc R U . . .
H30C H 0.705325 0.092237 0.966349 0.058 Uiso 1 1 calc R U . . .
C31 C 0.13591(12) 0.86484(11) -0.25975(11) 0.0218(2) Uani 1 1 d D . . . .
C32 C 0.0731(4) 0.8082(3) -0.3347(3) 0.0372(8) Uani 0.484(3) 1 d D U P A 1
H32A H 0.010838 0.870334 -0.396675 0.056 Uiso 0.484(3) 1 calc R U P A 1
H32B H 0.022218 0.740485 -0.281506 0.056 Uiso 0.484(3) 1 calc R U P A 1
H32C H 0.145673 0.777263 -0.374185 0.056 Uiso 0.484(3) 1 calc R U P A 1
C33 C 0.2088(3) 0.9000(3) -0.3801(2) 0.0273(7) Uani 0.484(3) 1 d D U P A 1
H33A H 0.155884 0.969732 -0.443477 0.041 Uiso 0.484(3) 1 calc R U P A 1
H33B H 0.217647 0.830362 -0.401971 0.041 Uiso 0.484(3) 1 calc R U P A 1
H33C H 0.299823 0.922496 -0.372331 0.041 Uiso 0.484(3) 1 calc R U P A 1
C34 C 0.0242(4) 0.9254(3) -0.2069(3) 0.0403(9) Uani 0.484(3) 1 d D U P A 1
H34A H -0.030606 0.990301 -0.273266 0.060 Uiso 0.484(3) 1 calc R U P A 1
H34B H 0.066684 0.960749 -0.158609 0.060 Uiso 0.484(3) 1 calc R U P A 1
H34C H -0.034667 0.863964 -0.155149 0.060 Uiso 0.484(3) 1 calc R U P A 1
C32' C -0.0026(3) 0.8222(2) -0.2745(2) 0.0281(6) Uani 0.516(3) 1 d D U P A 2
H32D H -0.053042 0.886318 -0.344582 0.042 Uiso 0.516(3) 1 calc R U P A 2
H32E H -0.055988 0.806104 -0.201046 0.042 Uiso 0.516(3) 1 calc R U P A 2
H32F H 0.013355 0.747174 -0.287136 0.042 Uiso 0.516(3) 1 calc R U P A 2
C33' C 0.2199(3) 0.9662(3) -0.3469(3) 0.0377(8) Uani 0.516(3) 1 d D U P A 2
H33D H 0.291463 0.930334 -0.383035 0.057 Uiso 0.516(3) 1 calc R U P A 2
H33E H 0.262020 1.005066 -0.301731 0.057 Uiso 0.516(3) 1 calc R U P A 2
H33F H 0.159721 1.027734 -0.411251 0.057 Uiso 0.516(3) 1 calc R U P A 2
C34' C 0.1093(4) 0.9748(3) -0.2284(3) 0.0375(8) Uani 0.516(3) 1 d D U P A 2
H34D H 0.196256 1.006167 -0.224554 0.056 Uiso 0.516(3) 1 calc R U P A 2
H34E H 0.065057 0.949600 -0.149555 0.056 Uiso 0.516(3) 1 calc R U P A 2
H34F H 0.049690 1.039125 -0.290997 0.056 Uiso 0.516(3) 1 calc R U P A 2


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 C7 1.7702(13) . ?
S1 C1 1.7732(13) . ?
S2 C21 1.7771(13) . ?
S2 C11 1.7776(12) . ?
C1 C2 1.3895(19) . ?
C1 C6 1.3947(18) . ?
C2 C3 1.3894(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.3915(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3946(19) . ?
C4 C13 1.5093(18) . ?
C5 C6 1.3862(18) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.3926(17) . ?
C7 C8 1.4113(16) . ?
C8 C9 1.4222(16) . ?
C8 C14 1.4372(16) . ?
C9 C10 1.4234(16) . ?
C9 C17 1.4296(16) . ?
C10 C11 1.4093(16) . ?
C10 C18 1.4341(17) . ?
C11 C12 1.3918(17) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.3529(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.4351(16) . ?
C15 H15 0.9500 . ?
C16 C27 1.4005(16) . ?
C16 C17 1.4194(16) . ?
C17 C19 1.4192(16) . ?
C18 C20 1.3528(17) . ?
C18 H18 0.9500 . ?
C19 C29 1.3988(16) . ?
C19 C20 1.4363(16) . ?
C20 H20 0.9500 . ?
C21 C26 1.3906(18) . ?
C21 C22 1.3943(18) . ?
C22 C23 1.3853(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.3940(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.3942(19) . ?
C24 C30 1.5065(18) . ?
C25 C26 1.3866(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.3964(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.3956(17) . ?
C28 C31 1.5349(16) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.523(3) . ?
C31 C32 1.523(3) . ?
C31 C34' 1.528(3) . ?
C31 C34 1.535(3) . ?
C31 C33' 1.542(3) . ?
C31 C32' 1.545(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 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
C7 S1 C1 106.43(6) . . ?
C21 S2 C11 103.65(6) . . ?
C2 C1 C6 119.40(12) . . ?
C2 C1 S1 116.67(10) . . ?
C6 C1 S1 123.53(10) . . ?
C3 C2 C1 120.32(12) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.95(12) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.09(12) . . ?
C3 C4 C13 120.47(12) . . ?
C5 C4 C13 121.42(12) . . ?
C6 C5 C4 121.54(12) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C5 C6 C1 119.67(12) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C12 C7 C8 120.64(11) . . ?
C12 C7 S1 123.21(9) . . ?
C8 C7 S1 116.15(9) . . ?
C7 C8 C9 118.29(11) . . ?
C7 C8 C14 123.25(11) . . ?
C9 C8 C14 118.46(10) . . ?
C8 C9 C10 121.12(10) . . ?
C8 C9 C17 119.42(10) . . ?
C10 C9 C17 119.43(10) . . ?
C11 C10 C9 118.16(11) . . ?
C11 C10 C18 123.22(11) . . ?
C9 C10 C18 118.59(10) . . ?
C12 C11 C10 120.90(11) . . ?
C12 C11 S2 122.10(9) . . ?
C10 C11 S2 117.01(9) . . ?
C11 C12 C7 120.75(11) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
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 C8 121.69(11) . . ?
C15 C14 H14 119.2 . . ?
C8 C14 H14 119.2 . . ?
C14 C15 C16 121.25(11) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C27 C16 C17 119.76(11) . . ?
C27 C16 C15 121.99(11) . . ?
C17 C16 C15 118.23(11) . . ?
C19 C17 C16 118.75(10) . . ?
C19 C17 C9 120.55(10) . . ?
C16 C17 C9 120.67(10) . . ?
C20 C18 C10 121.82(11) . . ?
C20 C18 H18 119.1 . . ?
C10 C18 H18 119.1 . . ?
C29 C19 C17 119.34(11) . . ?
C29 C19 C20 122.15(11) . . ?
C17 C19 C20 118.46(11) . . ?
C18 C20 C19 121.07(11) . . ?
C18 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C26 C21 C22 119.65(12) . . ?
C26 C21 S2 119.88(10) . . ?
C22 C21 S2 120.34(10) . . ?
C23 C22 C21 119.69(12) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 121.48(12) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 117.97(12) . . ?
C23 C24 C30 120.84(13) . . ?
C25 C24 C30 121.18(13) . . ?
C26 C25 C24 121.29(12) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 119.91(12) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C16 121.83(11) . . ?
C28 C27 H27 119.1 . . ?
C16 C27 H27 119.1 . . ?
C29 C28 C27 117.86(11) . . ?
C29 C28 C31 120.80(10) . . ?
C27 C28 C31 121.22(10) . . ?
C28 C29 C19 122.36(11) . . ?
C28 C29 H29 118.8 . . ?
C19 C29 H29 118.8 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 70.3(2) . . ?
C33 C31 C34 136.43(18) . . ?
C32 C31 C34 110.7(2) . . ?
C33 C31 C28 111.23(13) . . ?
C32 C31 C28 109.52(14) . . ?
C34' C31 C28 106.95(14) . . ?
C34 C31 C28 109.02(15) . . ?
C34' C31 C33' 72.4(2) . . ?
C28 C31 C33' 112.83(14) . . ?
C34' C31 C32' 108.83(19) . . ?
C28 C31 C32' 111.69(13) . . ?
C33' C31 C32' 132.62(17) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32' H32D 109.5 . . ?
C31 C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31 C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C31 C33' H33D 109.5 . . ?
C31 C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C31 C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C31 C34' H34D 109.5 . . ?
C31 C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C31 C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 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
C7 S1 C1 C2 133.63(12) . . . . ?
C7 S1 C1 C6 -53.70(13) . . . . ?
C6 C1 C2 C3 -0.1(2) . . . . ?
S1 C1 C2 C3 172.92(12) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C2 C3 C4 C13 -179.39(14) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C13 C4 C5 C6 177.65(12) . . . . ?
C4 C5 C6 C1 2.1(2) . . . . ?
C2 C1 C6 C5 -1.6(2) . . . . ?
S1 C1 C6 C5 -174.09(10) . . . . ?
C1 S1 C7 C12 -11.79(12) . . . . ?
C1 S1 C7 C8 167.86(9) . . . . ?
C12 C7 C8 C9 4.07(17) . . . . ?
S1 C7 C8 C9 -175.58(8) . . . . ?
C12 C7 C8 C14 -176.75(11) . . . . ?
S1 C7 C8 C14 3.59(15) . . . . ?
C7 C8 C9 C10 -3.53(16) . . . . ?
C14 C8 C9 C10 177.26(10) . . . . ?
C7 C8 C9 C17 174.08(10) . . . . ?
C14 C8 C9 C17 -5.14(16) . . . . ?
C8 C9 C10 C11 0.39(16) . . . . ?
C17 C9 C10 C11 -177.22(10) . . . . ?
C8 C9 C10 C18 178.81(10) . . . . ?
C17 C9 C10 C18 1.20(16) . . . . ?
C9 C10 C11 C12 2.32(17) . . . . ?
C18 C10 C11 C12 -176.02(11) . . . . ?
C9 C10 C11 S2 -177.45(8) . . . . ?
C18 C10 C11 S2 4.21(16) . . . . ?
C21 S2 C11 C12 13.22(11) . . . . ?
C21 S2 C11 C10 -167.02(9) . . . . ?
C10 C11 C12 C7 -1.81(18) . . . . ?
S2 C11 C12 C7 177.94(9) . . . . ?
C8 C7 C12 C11 -1.48(18) . . . . ?
S1 C7 C12 C11 178.15(9) . . . . ?
C7 C8 C14 C15 -175.23(11) . . . . ?
C9 C8 C14 C15 3.94(17) . . . . ?
C8 C14 C15 C16 0.79(18) . . . . ?
C14 C15 C16 C27 174.04(11) . . . . ?
C14 C15 C16 C17 -4.21(17) . . . . ?
C27 C16 C17 C19 2.61(16) . . . . ?
C15 C16 C17 C19 -179.10(10) . . . . ?
C27 C16 C17 C9 -175.41(10) . . . . ?
C15 C16 C17 C9 2.88(16) . . . . ?
C8 C9 C17 C19 -176.22(10) . . . . ?
C10 C9 C17 C19 1.43(16) . . . . ?
C8 C9 C17 C16 1.77(16) . . . . ?
C10 C9 C17 C16 179.42(10) . . . . ?
C11 C10 C18 C20 175.47(11) . . . . ?
C9 C10 C18 C20 -2.87(17) . . . . ?
C16 C17 C19 C29 -2.84(16) . . . . ?
C9 C17 C19 C29 175.18(10) . . . . ?
C16 C17 C19 C20 179.49(10) . . . . ?
C9 C17 C19 C20 -2.49(16) . . . . ?
C10 C18 C20 C19 1.82(18) . . . . ?
C29 C19 C20 C18 -176.73(11) . . . . ?
C17 C19 C20 C18 0.88(17) . . . . ?
C11 S2 C21 C26 -99.44(11) . . . . ?
C11 S2 C21 C22 84.65(11) . . . . ?
C26 C21 C22 C23 -0.1(2) . . . . ?
S2 C21 C22 C23 175.80(10) . . . . ?
C21 C22 C23 C24 -0.2(2) . . . . ?
C22 C23 C24 C25 0.7(2) . . . . ?
C22 C23 C24 C30 -178.14(13) . . . . ?
C23 C24 C25 C26 -1.0(2) . . . . ?
C30 C24 C25 C26 177.82(13) . . . . ?
C24 C25 C26 C21 0.8(2) . . . . ?
C22 C21 C26 C25 -0.2(2) . . . . ?
S2 C21 C26 C25 -176.13(10) . . . . ?
C17 C16 C27 C28 0.21(17) . . . . ?
C15 C16 C27 C28 -178.02(11) . . . . ?
C16 C27 C28 C29 -2.74(17) . . . . ?
C16 C27 C28 C31 173.34(10) . . . . ?
C27 C28 C29 C19 2.50(17) . . . . ?
C31 C28 C29 C19 -173.60(11) . . . . ?
C17 C19 C29 C28 0.28(17) . . . . ?
C20 C19 C29 C28 177.86(11) . . . . ?
C29 C28 C31 C33 -135.94(17) . . . . ?
C27 C28 C31 C33 48.09(19) . . . . ?
C29 C28 C31 C32 -60.2(2) . . . . ?
C27 C28 C31 C32 123.80(19) . . . . ?
C29 C28 C31 C34' 102.94(19) . . . . ?
C27 C28 C31 C34' -73.0(2) . . . . ?
C29 C28 C31 C34 61.1(2) . . . . ?
C27 C28 C31 C34 -114.9(2) . . . . ?
C29 C28 C31 C33' -179.43(18) . . . . ?
C27 C28 C31 C33' 4.6(2) . . . . ?
C29 C28 C31 C32' -16.04(19) . . . . ?
C27 C28 C31 C32' 167.99(15) . . . . ?

####################################################################### 
# 
# 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_ds
_database_code_depnum_ccdc_archive 'CCDC 2542598'
loop_
_audit_author_name
_audit_author_address
'K. R. Justin Thomas'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2026-03-31 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
_audit_creation_date             2026-03-03
_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         'C34 H30 S2'
_chemical_formula_sum            'C34 H30 S2'
_chemical_formula_weight         502.70
_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      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                   9.8717(5)
_cell_length_b                   10.1637(5)
_cell_length_c                   14.9808(8)
_cell_angle_alpha                93.7400(10)
_cell_angle_beta                 93.3080(10)
_cell_angle_gamma                116.7710(10)
_cell_volume                     1332.69(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.951
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1010 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.9541.
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    1.253
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53734
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.457
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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                4781
_reflns_number_total             5489
_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         0.299
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5489
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.041
_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)+(0.0500P)²+0.6971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1059
_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), C5(H5), C12(H12), C13(H13), C2(H2), C6(H6), C8(H8), C26(H26),
 C33(H33), C29(H29), C22(H22), C30(H30), C25(H25), C32(H32), C23(H23)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C34(H34A,H34B,H34C), C20(H20A,H20B,H20C), 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 0.70086(4) 0.57820(4) 0.77224(3) 0.02746(11) Uani 1 1 d . . . . .
S2 S 0.34038(5) 0.79251(4) 0.62118(3) 0.03014(12) Uani 1 1 d . . . . .
C15 C 0.35987(16) 0.40257(16) 0.56588(10) 0.0199(3) Uani 1 1 d . . . . .
C4 C 0.31275(16) 0.51595(16) 0.56142(10) 0.0208(3) Uani 1 1 d . . . . .
C16 C 0.28697(16) 0.27212(16) 0.50402(10) 0.0203(3) Uani 1 1 d . . . . .
C3 C 0.38839(17) 0.64386(16) 0.62245(10) 0.0228(3) Uani 1 1 d . . . . .
C14 C 0.47747(16) 0.41726(16) 0.63125(10) 0.0209(3) Uani 1 1 d . . . . .
C11 C 0.33228(17) 0.15856(16) 0.50749(10) 0.0229(3) Uani 1 1 d . . . . .
C1 C 0.54816(17) 0.54750(16) 0.69138(10) 0.0223(3) Uani 1 1 d . . . . .
C10 C 0.26295(18) 0.03338(17) 0.44448(11) 0.0260(3) Uani 1 1 d . . . . .
H10 H 0.292784 -0.043078 0.447799 0.031 Uiso 1 1 calc R U . . .
C5 C 0.19081(18) 0.49323(17) 0.49527(11) 0.0247(3) Uani 1 1 d . . . . .
H5 H 0.156745 0.566793 0.492626 0.030 Uiso 1 1 calc R U . . .
C7 C 0.16986(17) 0.25469(17) 0.43812(10) 0.0226(3) Uani 1 1 d . . . . .
C21 C 0.60628(18) 0.44754(17) 0.84906(10) 0.0258(3) Uani 1 1 d . . . . .
C28 C 0.25805(18) 0.78307(18) 0.72413(11) 0.0278(3) Uani 1 1 d . . . . .
C12 C 0.45062(18) 0.17687(17) 0.57417(11) 0.0260(3) Uani 1 1 d . . . . .
H12 H 0.481279 0.100946 0.577133 0.031 Uiso 1 1 calc R U . . .
C13 C 0.51985(18) 0.29993(17) 0.63312(11) 0.0250(3) Uani 1 1 d . . . . .
H13 H 0.598159 0.308734 0.676633 0.030 Uiso 1 1 calc R U . . .
C2 C 0.50436(17) 0.65832(16) 0.68582(10) 0.0236(3) Uani 1 1 d . . . . .
H2 H 0.554390 0.746152 0.726062 0.028 Uiso 1 1 calc R U . . .
C6 C 0.12348(18) 0.36945(18) 0.43670(11) 0.0260(3) Uani 1 1 d . . . . .
H6 H 0.043600 0.358333 0.393630 0.031 Uiso 1 1 calc R U . . .
C8 C 0.10572(17) 0.12836(17) 0.37583(10) 0.0251(3) Uani 1 1 d . . . . .
H8 H 0.028226 0.117860 0.331161 0.030 Uiso 1 1 calc R U . . .
C9 C 0.15216(17) 0.01740(17) 0.37738(11) 0.0251(3) Uani 1 1 d . . . . .
C26 C 0.4629(2) 0.4171(2) 0.87322(12) 0.0359(4) Uani 1 1 d . . . . .
H26 H 0.407120 0.461438 0.845311 0.043 Uiso 1 1 calc R U . . .
C33 C 0.2633(2) 0.9118(2) 0.76546(13) 0.0396(4) Uani 1 1 d . . . . .
H33 H 0.317373 1.003424 0.741199 0.048 Uiso 1 1 calc R U . . .
C17 C 0.08744(19) -0.11458(18) 0.30424(11) 0.0309(4) Uani 1 1 d . . . . .
C24 C 0.4781(2) 0.2557(2) 0.98083(12) 0.0386(4) Uani 1 1 d . . . . .
C29 C 0.1820(2) 0.6515(2) 0.76242(13) 0.0359(4) Uani 1 1 d . . . . .
H29 H 0.178828 0.562662 0.735601 0.043 Uiso 1 1 calc R U . . .
C22 C 0.6833(2) 0.3787(2) 0.88951(14) 0.0409(4) Uani 1 1 d . . . . .
H22 H 0.780479 0.395852 0.872176 0.049 Uiso 1 1 calc R U . . .
C30 C 0.1108(2) 0.6495(2) 0.83963(14) 0.0438(5) Uani 1 1 d . . . . .
H30 H 0.060546 0.558930 0.865643 0.053 Uiso 1 1 calc R U . . .
C31 C 0.1111(2) 0.7762(3) 0.87991(13) 0.0443(5) Uani 1 1 d . . . . .
C25 C 0.4005(2) 0.3219(2) 0.93807(13) 0.0422(5) Uani 1 1 d . . . . .
H25 H 0.301553 0.301437 0.953699 0.051 Uiso 1 1 calc R U . . .
C32 C 0.1896(3) 0.9067(3) 0.84207(13) 0.0467(5) Uani 1 1 d . . . . .
H32 H 0.193124 0.995464 0.869286 0.056 Uiso 1 1 calc R U . . .
C23 C 0.6199(2) 0.2852(2) 0.95498(14) 0.0472(5) Uani 1 1 d . . . . .
H23 H 0.675255 0.240405 0.982718 0.057 Uiso 1 1 calc R U . . .
C27 C 0.4117(3) 0.1563(3) 1.05367(14) 0.0583(6) Uani 1 1 d . . . . .
H27A H 0.337023 0.180517 1.081203 0.088 Uiso 1 1 calc R U . . .
H27B H 0.493484 0.170910 1.099553 0.088 Uiso 1 1 calc R U . . .
H27C H 0.361545 0.052679 1.027611 0.088 Uiso 1 1 calc R U . . .
C34 C 0.0262(3) 0.7703(3) 0.96173(15) 0.0643(7) Uani 1 1 d . . . . .
H34A H -0.076617 0.755844 0.942626 0.096 Uiso 1 1 calc R U . . .
H34B H 0.080996 0.863523 1.000699 0.096 Uiso 1 1 calc R U . . .
H34C H 0.019302 0.687828 0.994839 0.096 Uiso 1 1 calc R U . . .
C20 C -0.0839(3) -0.1767(3) 0.28609(19) 0.0632(7) Uani 1 1 d . . . . .
H20A H -0.131442 -0.208031 0.341688 0.095 Uiso 1 1 calc R U . . .
H20B H -0.122666 -0.261982 0.240376 0.095 Uiso 1 1 calc R U . . .
H20C H -0.108410 -0.100235 0.264481 0.095 Uiso 1 1 calc R U . . .
C18 C 0.1155(4) -0.2417(3) 0.3319(2) 0.0902(12) Uani 1 1 d . . . . .
H18A H 0.225340 -0.210512 0.338390 0.135 Uiso 1 1 calc R U . . .
H18B H 0.065319 -0.326291 0.285833 0.135 Uiso 1 1 calc R U . . .
H18C H 0.073895 -0.270453 0.389354 0.135 Uiso 1 1 calc R U . . .
C19 C 0.1611(5) -0.0610(3) 0.2203(2) 0.136(2) Uani 1 1 d . . . . .
H19A H 0.144347 0.022684 0.203956 0.204 Uiso 1 1 calc R U . . .
H19B H 0.116428 -0.141444 0.171368 0.204 Uiso 1 1 calc R U . . .
H19C H 0.270859 -0.029170 0.230730 0.204 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 C1 1.7757(15) . ?
S1 C21 1.7794(17) . ?
S2 C3 1.7763(15) . ?
S2 C28 1.7727(17) . ?
C15 C4 1.428(2) . ?
C15 C16 1.428(2) . ?
C15 C14 1.422(2) . ?
C4 C3 1.405(2) . ?
C4 C5 1.437(2) . ?
C16 C11 1.416(2) . ?
C16 C7 1.416(2) . ?
C3 C2 1.392(2) . ?
C14 C1 1.411(2) . ?
C14 C13 1.432(2) . ?
C11 C10 1.401(2) . ?
C11 C12 1.429(2) . ?
C1 C2 1.382(2) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.353(2) . ?
C7 C6 1.433(2) . ?
C7 C8 1.401(2) . ?
C21 C26 1.382(2) . ?
C21 C22 1.384(2) . ?
C28 C33 1.389(2) . ?
C28 C29 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.352(2) . ?
C13 H13 0.9500 . ?
C2 H2 0.9500 . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.397(2) . ?
C9 C17 1.537(2) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(3) . ?
C17 C20 1.515(3) . ?
C17 C18 1.515(3) . ?
C17 C19 1.498(3) . ?
C24 C25 1.383(3) . ?
C24 C23 1.378(3) . ?
C24 C27 1.507(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C31 C32 1.380(3) . ?
C31 C34 1.514(3) . ?
C25 H25 0.9500 . ?
C32 H32 0.9500 . ?
C23 H23 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C1 S1 C21 101.90(7) . . ?
C28 S2 C3 101.59(7) . . ?
C4 C15 C16 119.36(13) . . ?
C14 C15 C4 121.04(13) . . ?
C14 C15 C16 119.60(13) . . ?
C15 C4 C5 118.48(13) . . ?
C3 C4 C15 117.90(13) . . ?
C3 C4 C5 123.62(13) . . ?
C11 C16 C15 120.11(13) . . ?
C7 C16 C15 120.81(13) . . ?
C7 C16 C11 119.08(13) . . ?
C4 C3 S2 121.37(12) . . ?
C2 C3 S2 117.77(11) . . ?
C2 C3 C4 120.86(13) . . ?
C15 C14 C13 118.79(13) . . ?
C1 C14 C15 118.51(13) . . ?
C1 C14 C13 122.70(14) . . ?
C16 C11 C12 118.79(14) . . ?
C10 C11 C16 119.39(14) . . ?
C10 C11 C12 121.80(14) . . ?
C14 C1 S1 121.51(11) . . ?
C2 C1 S1 118.08(11) . . ?
C2 C1 C14 120.34(14) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 C11 122.15(14) . . ?
C9 C10 H10 118.9 . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.48(14) . . ?
C6 C5 H5 119.3 . . ?
C16 C7 C6 118.31(14) . . ?
C8 C7 C16 119.27(14) . . ?
C8 C7 C6 122.41(14) . . ?
C26 C21 S1 123.04(13) . . ?
C26 C21 C22 118.68(16) . . ?
C22 C21 S1 118.21(13) . . ?
C33 C28 S2 118.25(14) . . ?
C29 C28 S2 122.79(13) . . ?
C29 C28 C33 118.86(17) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.41(14) . . ?
C13 C12 H12 119.3 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.29(14) . . ?
C12 C13 H13 119.4 . . ?
C3 C2 H2 119.3 . . ?
C1 C2 C3 121.34(14) . . ?
C1 C2 H2 119.3 . . ?
C5 C6 C7 121.53(14) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.05(14) . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 117.99(14) . . ?
C10 C9 C17 121.19(14) . . ?
C8 C9 C17 120.76(15) . . ?
C21 C26 H26 120.0 . . ?
C21 C26 C25 119.95(17) . . ?
C25 C26 H26 120.0 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.00(19) . . ?
C32 C33 H33 120.0 . . ?
C20 C17 C9 111.02(15) . . ?
C18 C17 C9 112.04(16) . . ?
C18 C17 C20 105.97(18) . . ?
C19 C17 C9 107.88(15) . . ?
C19 C17 C20 109.7(2) . . ?
C19 C17 C18 110.3(3) . . ?
C25 C24 C27 121.7(2) . . ?
C23 C24 C25 117.44(17) . . ?
C23 C24 C27 120.89(19) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.07(17) . . ?
C30 C29 H29 120.0 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.52(18) . . ?
C23 C22 H22 119.7 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.6(2) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C34 120.8(2) . . ?
C32 C31 C30 117.64(18) . . ?
C32 C31 C34 121.5(2) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 121.94(18) . . ?
C24 C25 H25 119.0 . . ?
C33 C32 H32 119.1 . . ?
C31 C32 C33 121.75(18) . . ?
C31 C32 H32 119.1 . . ?
C24 C23 C22 121.43(18) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 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 C1 C2 C3 178.22(12) . . . . ?
S1 C21 C26 C25 -175.46(15) . . . . ?
S1 C21 C22 C23 174.86(16) . . . . ?
S2 C3 C2 C1 179.79(12) . . . . ?
S2 C28 C33 C32 174.79(14) . . . . ?
S2 C28 C29 C30 -175.43(14) . . . . ?
C15 C4 C3 S2 178.97(11) . . . . ?
C15 C4 C3 C2 -0.7(2) . . . . ?
C15 C4 C5 C6 -1.5(2) . . . . ?
C15 C16 C11 C10 -177.98(14) . . . . ?
C15 C16 C11 C12 0.5(2) . . . . ?
C15 C16 C7 C6 -1.7(2) . . . . ?
C15 C16 C7 C8 177.06(13) . . . . ?
C15 C14 C1 S1 -177.54(11) . . . . ?
C15 C14 C1 C2 -0.6(2) . . . . ?
C15 C14 C13 C12 0.1(2) . . . . ?
C4 C15 C16 C11 179.99(13) . . . . ?
C4 C15 C16 C7 0.5(2) . . . . ?
C4 C15 C14 C1 -0.6(2) . . . . ?
C4 C15 C14 C13 179.68(14) . . . . ?
C4 C3 C2 C1 -0.5(2) . . . . ?
C4 C5 C6 C7 0.4(2) . . . . ?
C16 C15 C4 C3 -179.09(13) . . . . ?
C16 C15 C4 C5 1.1(2) . . . . ?
C16 C15 C14 C1 179.74(13) . . . . ?
C16 C15 C14 C13 0.1(2) . . . . ?
C16 C11 C10 C9 1.0(2) . . . . ?
C16 C11 C12 C13 -0.3(2) . . . . ?
C16 C7 C6 C5 1.3(2) . . . . ?
C16 C7 C8 C9 0.9(2) . . . . ?
C3 S2 C28 C33 153.71(14) . . . . ?
C3 S2 C28 C29 -29.77(16) . . . . ?
C3 C4 C5 C6 178.63(15) . . . . ?
C14 C15 C4 C3 1.3(2) . . . . ?
C14 C15 C4 C5 -178.54(13) . . . . ?
C14 C15 C16 C11 -0.4(2) . . . . ?
C14 C15 C16 C7 -179.84(13) . . . . ?
C14 C1 C2 C3 1.2(2) . . . . ?
C11 C16 C7 C6 178.83(14) . . . . ?
C11 C16 C7 C8 -2.4(2) . . . . ?
C11 C10 C9 C8 -2.4(2) . . . . ?
C11 C10 C9 C17 174.79(14) . . . . ?
C11 C12 C13 C14 0.0(2) . . . . ?
C1 S1 C21 C26 -38.54(16) . . . . ?
C1 S1 C21 C22 144.60(15) . . . . ?
C1 C14 C13 C12 -179.54(15) . . . . ?
C10 C11 C12 C13 178.12(15) . . . . ?
C10 C9 C17 C20 137.67(19) . . . . ?
C10 C9 C17 C18 19.4(3) . . . . ?
C10 C9 C17 C19 -102.1(3) . . . . ?
C5 C4 C3 S2 -1.2(2) . . . . ?
C5 C4 C3 C2 179.09(14) . . . . ?
C7 C16 C11 C10 1.5(2) . . . . ?
C7 C16 C11 C12 179.98(14) . . . . ?
C7 C8 C9 C10 1.5(2) . . . . ?
C7 C8 C9 C17 -175.77(14) . . . . ?
C21 S1 C1 C14 -70.81(14) . . . . ?
C21 S1 C1 C2 112.19(13) . . . . ?
C21 C26 C25 C24 0.4(3) . . . . ?
C21 C22 C23 C24 1.1(3) . . . . ?
C28 S2 C3 C4 111.90(13) . . . . ?
C28 S2 C3 C2 -68.39(13) . . . . ?
C28 C33 C32 C31 0.7(3) . . . . ?
C28 C29 C30 C31 1.0(3) . . . . ?
C12 C11 C10 C9 -177.46(15) . . . . ?
C13 C14 C1 S1 2.1(2) . . . . ?
C13 C14 C1 C2 179.06(14) . . . . ?
C6 C7 C8 C9 179.64(14) . . . . ?
C8 C7 C6 C5 -177.45(15) . . . . ?
C8 C9 C17 C20 -45.2(2) . . . . ?
C8 C9 C17 C18 -163.4(2) . . . . ?
C8 C9 C17 C19 75.0(3) . . . . ?
C26 C21 C22 C23 -2.1(3) . . . . ?
C33 C28 C29 C30 1.1(3) . . . . ?
C29 C28 C33 C32 -1.9(3) . . . . ?
C29 C30 C31 C32 -2.1(3) . . . . ?
C29 C30 C31 C34 177.03(18) . . . . ?
C22 C21 C26 C25 1.4(3) . . . . ?
C30 C31 C32 C33 1.3(3) . . . . ?
C25 C24 C23 C22 0.7(3) . . . . ?
C23 C24 C25 C26 -1.5(3) . . . . ?
C27 C24 C25 C26 177.88(19) . . . . ?
C27 C24 C23 C22 -178.7(2) . . . . ?
C34 C31 C32 C33 -177.84(18) . . . . ?

_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_dso
_database_code_depnum_ccdc_archive 'CCDC 2542600'
loop_
_audit_author_name
_audit_author_address
'K. R. Justin Thomas'
;Indian Institute of Technology Roorkee
India
;
_audit_update_record             
;
2026-03-31 deposited with the CCDC.	2026-06-02 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2026.2-RC6 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            'C34 H30 O2 S2'
_chemical_formula_moiety         'C34 H30 O2 S2'
_chemical_formula_weight         534.7
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_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, -y, -z'

_cell_length_a                   13.5813(12)
_cell_length_b                   13.7211(11)
_cell_length_c                   14.8971(13)
_cell_angle_alpha                83.067(4)
_cell_angle_beta                 77.368(4)
_cell_angle_gamma                85.922(4)
_cell_volume                     2686.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.2963
_cell_measurement_theta_max      26.446
_cell_measurement_wavelength     0.71073
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.353
_exptl_crystal_size_min          0.23
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.8944
_exptl_absorpt_correction_T_max  0.949
_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 0.9425
_shelx_estimated_absorpt_T_min   0.914
_shelx_estimated_absorpt_T_max   0.949
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(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       'Four Circle Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 70.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.766 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Phi   scan: start= 180.0; len= 180.0; end= 360.0 at [Counterclockwise Eulerian 
angles: dx= 70.00 mm theta=   0.000 deg omega=   0.000 deg chi=  54.766 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=0.71073>
<Omega scan: start= 201.4; len= 223.5; end= 424.9 at [Counterclockwise Eulerian 
angles: dx= 70.00 mm theta=  21.533 deg phi= 198.000 deg chi=  54.766 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 201.4; len= 223.5; end= 424.9 at [Counterclockwise Eulerian 
angles: dx= 70.00 mm theta=  21.533 deg phi=  54.000 deg chi=  54.766 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 201.4; len= 223.5; end= 424.9 at [Counterclockwise Eulerian 
angles: dx= 70.00 mm theta=  21.533 deg phi= 270.000 deg chi=  54.766 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 201.4; len= 223.5; end= 424.9 at [Counterclockwise Eulerian 
angles: dx= 70.00 mm theta=  21.533 deg phi= 342.000 deg chi=  54.766 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 201.4; len= 223.5; end= 424.9 at [Counterclockwise Eulerian 
angles: dx= 70.00 mm theta=  21.533 deg phi= 126.000 deg chi=  54.766 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 181.2; len= 223.5; end= 404.7 at [Counterclockwise Eulerian 
angles: dx= 70.00 mm theta=  11.425 deg phi= 153.000 deg chi=  54.766 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 192.7; len= 223.5; end= 416.2 at [Counterclockwise Eulerian 
angles: dx= 70.00 mm theta=  17.139 deg phi=   0.000 deg chi=  54.766 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 181.2; len= 223.5; end= 404.7 at [Counterclockwise Eulerian 
angles: dx= 70.00 mm theta=  11.425 deg phi= 255.001 deg chi=  54.766 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start=  44.7; len=-223.5; end=-178.8 at [Counterclockwise Eulerian 
angles: dx= 70.00 mm theta=  11.425 deg phi= 102.001 deg chi=  54.766 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 181.2; len= 223.5; end= 404.7 at [Counterclockwise Eulerian 
angles: dx= 70.00 mm theta=  11.425 deg phi= 306.000 deg chi=  54.766 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 181.2; len= 223.5; end= 404.7 at [Counterclockwise Eulerian 
angles: dx= 70.00 mm theta=  11.425 deg phi=  36.000 deg chi=  54.766 deg] 
measure for 2.0 seconds; frame angle 0.50 degrees, wavelength=0.71073>
<Omega scan: start= 181.2; len= 223.5; end= 404.7 at [Counterclockwise Eulerian 
angles: dx= 70.00 mm theta=  11.425 deg phi= 203.999 deg chi=  54.766 deg] 
measure for 2.0 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 11448.0
_diffrn_reflns_number            154427
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_theta_min         1.538
_diffrn_reflns_theta_max         31.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_bruker_av_norm_I  971.843
_diffrn_reflns_bruker_number_gt  80672
_reflns_number_total             18329
_reflns_number_gt                13380
_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)+(0.0534P)²+0.9664P] 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         18329
_refine_ls_number_parameters     760
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1317
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      2.176
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.060
_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 0.53097(3) 0.17275(2) 0.72125(3) 0.02329(8) Uani 1 1 d D . . . .
S2 S 0.36423(3) -0.17923(3) 0.79720(3) 0.02680(8) Uani 1 1 d D . . . .
S3 S 1.13355(3) 0.46347(3) 0.21617(3) 0.02954(9) Uani 1 1 d D . . . .
S4 S 0.76253(3) 0.35285(3) 0.39414(3) 0.02909(9) Uani 1 1 d D . . . .
O1 O 0.5710(3) 0.2530(2) 0.6526(2) 0.0366(9) Uani 0.359(3) 1 d D . P A 1
O1' O 0.43890(13) 0.18964(13) 0.79233(12) 0.0309(5) Uani 0.641(3) 1 d D . P A 2
O3 O 0.29315(9) -0.11517(9) 0.85767(9) 0.0346(3) Uani 0.949(2) 1 d D . P B 1
O3' O 0.3046(15) -0.2337(15) 0.7594(15) 0.0346(3) Uani 0.051(2) 1 d D . P B 2
O4 O 1.11658(17) 0.36951(15) 0.18492(15) 0.0486(6) Uani 0.664(3) 1 d D . P C 1
O4' O 1.2305(3) 0.4832(3) 0.2334(3) 0.0395(11) Uani 0.336(3) 1 d D . P C 2
O2 O 0.80827(15) 0.27267(12) 0.34007(14) 0.0364(5) Uani 0.638(3) 1 d D . P D 1
O2' O 0.7080(3) 0.3290(3) 0.4859(3) 0.0453(11) Uani 0.362(3) 1 d D . P D 2
C1 C 0.62836(11) 0.13289(10) 0.78429(10) 0.0219(3) Uani 1 1 d . . . . .
C2 C 0.71147(12) 0.18986(11) 0.76941(11) 0.0270(3) Uani 1 1 d . . . . .
H2 H 0.717432 0.246238 0.725123 0.032 Uiso 1 1 calc R U . . .
C3 C 0.78661(12) 0.16420(12) 0.81972(11) 0.0304(3) Uani 1 1 d . . . . .
H3 H 0.844311 0.202799 0.808321 0.036 Uiso 1 1 calc R U . . .
C4 C 0.77863(11) 0.08336(11) 0.88610(10) 0.0265(3) Uani 1 1 d . . . . .
C5 C 0.69326(12) 0.02777(11) 0.90112(11) 0.0282(3) Uani 1 1 d . . . . .
H5 H 0.686234 -0.027458 0.946720 0.034 Uiso 1 1 calc R U . . .
C6 C 0.61844(12) 0.05138(11) 0.85091(11) 0.0273(3) Uani 1 1 d . . . . .
H6 H 0.561026 0.012467 0.861754 0.033 Uiso 1 1 calc R U . . .
C7 C 0.52136(11) 0.05794(10) 0.67801(10) 0.0217(3) Uani 1 1 d . . . . .
C8 C 0.45174(11) -0.00415(10) 0.73468(10) 0.0229(3) Uani 1 1 d . . . . .
H8 H 0.408908 0.017858 0.788532 0.027 Uiso 1 1 calc R U . . .
C9 C 0.44476(10) -0.09813(10) 0.71267(10) 0.0221(3) Uani 1 1 d . . . . .
C10 C 0.50205(10) -0.13152(9) 0.63113(10) 0.0204(3) Uani 1 1 d . . . . .
C11 C 0.57197(10) -0.06678(9) 0.57207(9) 0.0191(2) Uani 1 1 d . . . . .
C12 C 0.58297(10) 0.02952(9) 0.59555(10) 0.0201(3) Uani 1 1 d . . . . .
C13 C 0.85929(13) 0.05549(14) 0.94097(12) 0.0349(4) Uani 1 1 d . . . . .
H13A H 0.886150 -0.011429 0.930903 0.052 Uiso 1 1 calc R U . . .
H13B H 0.830213 0.058446 1.006922 0.052 Uiso 1 1 calc R U . . .
H13C H 0.913955 0.101332 0.920781 0.052 Uiso 1 1 calc R U . . .
C14 C 0.46176(11) -0.22234(11) 0.85914(10) 0.0252(3) Uani 1 1 d . . . . .
C15 C 0.46388(13) -0.18259(12) 0.93976(11) 0.0312(3) Uani 1 1 d . . . . .
H15 H 0.412098 -0.136652 0.963909 0.037 Uiso 1 1 calc R U . . .
C16 C 0.54198(14) -0.21025(13) 0.98491(11) 0.0348(4) Uani 1 1 d . . . . .
H16 H 0.543228 -0.182982 1.040292 0.042 Uiso 1 1 calc R U . . .
C17 C 0.61904(13) -0.27754(13) 0.95056(11) 0.0336(3) Uani 1 1 d . . . . .
C18 C 0.61324(14) -0.31876(13) 0.87116(12) 0.0370(4) Uani 1 1 d . . . . .
H18 H 0.663808 -0.366204 0.847883 0.044 Uiso 1 1 calc R U . . .
C19 C 0.53556(13) -0.29226(12) 0.82531(12) 0.0319(3) Uani 1 1 d . . . . .
H19 H 0.532591 -0.321439 0.771345 0.038 Uiso 1 1 calc R U . . .
C20 C 0.49189(11) -0.22699(10) 0.60415(10) 0.0228(3) Uani 1 1 d . . . . .
H20 H 0.444316 -0.269965 0.642461 0.027 Uiso 1 1 calc R U . . .
C21 C 0.54924(11) -0.25613(10) 0.52498(10) 0.0230(3) Uani 1 1 d . . . . .
H21 H 0.540762 -0.319265 0.508437 0.028 Uiso 1 1 calc R U . . .
C22 C 0.62260(10) -0.19418(9) 0.46529(10) 0.0203(3) Uani 1 1 d . . . . .
C23 C 0.63296(10) -0.09917(9) 0.48957(10) 0.0198(2) Uani 1 1 d . . . . .
C24 C 0.65502(11) 0.09144(10) 0.53323(10) 0.0226(3) Uani 1 1 d . . . . .
H24 H 0.662689 0.155764 0.547457 0.027 Uiso 1 1 calc R U . . .
C25 C 0.70433(10) -0.03692(9) 0.42986(10) 0.0208(3) Uani 1 1 d . . . . .
C26 C 0.71221(11) 0.05984(10) 0.45459(10) 0.0233(3) Uani 1 1 d . . . . .
H26 H 0.758709 0.102812 0.414808 0.028 Uiso 1 1 calc R U . . .
C27 C 0.70582(15) -0.30436(17) 0.99831(14) 0.0471(5) Uani 1 1 d . . . . .
H27A H 0.732414 -0.370977 0.986608 0.071 Uiso 1 1 calc R U . . .
H27B H 0.682188 -0.301731 1.065059 0.071 Uiso 1 1 calc R U . . .
H27C H 0.759282 -0.257797 0.974315 0.071 Uiso 1 1 calc R U . . .
C28 C 0.68286(11) -0.22519(10) 0.38425(10) 0.0219(3) Uani 1 1 d . . . . .
H28 H 0.675609 -0.289175 0.368978 0.026 Uiso 1 1 calc R U . . .
C29 C 0.75339(11) -0.16488(10) 0.32506(10) 0.0218(3) Uani 1 1 d . . . . .
C30 C 0.76302(11) -0.07103(10) 0.34919(10) 0.0230(3) Uani 1 1 d . . . . .
H30 H 0.810832 -0.029190 0.309631 0.028 Uiso 1 1 calc R U . . .
C31 C 0.81961(11) -0.19976(10) 0.23671(10) 0.0242(3) Uani 1 1 d . . . . .
C32 C 0.79635(12) -0.30432(11) 0.22331(11) 0.0284(3) Uani 1 1 d . . . . .
H32A H 0.724590 -0.306627 0.222550 0.043 Uiso 1 1 calc R U . . .
H32B H 0.812243 -0.350423 0.274323 0.043 Uiso 1 1 calc R U . . .
H32C H 0.837389 -0.322628 0.164526 0.043 Uiso 1 1 calc R U . . .
C33 C 0.93120(12) -0.19944(12) 0.24307(12) 0.0310(3) Uani 1 1 d . . . . .
H33A H 0.973986 -0.226118 0.188831 0.046 Uiso 1 1 calc R U . . .
H33B H 0.941444 -0.240043 0.299366 0.046 Uiso 1 1 calc R U . . .
H33C H 0.949197 -0.131938 0.245061 0.046 Uiso 1 1 calc R U . . .
C34 C 0.80307(14) -0.12995(12) 0.15207(11) 0.0347(4) Uani 1 1 d . . . . .
H34A H 0.849043 -0.150207 0.096357 0.052 Uiso 1 1 calc R U . . .
H34B H 0.816538 -0.062739 0.160357 0.052 Uiso 1 1 calc R U . . .
H34C H 0.733068 -0.132348 0.145504 0.052 Uiso 1 1 calc R U . . .
C35 C 1.11189(12) 0.55741(12) 0.12706(11) 0.0282(3) Uani 1 1 d . . . . .
C36 C 1.18863(13) 0.61920(14) 0.08488(12) 0.0365(4) Uani 1 1 d . . . . .
H36 H 1.250010 0.614675 0.106142 0.044 Uiso 1 1 calc R U . . .
C37 C 1.17581(14) 0.68823(15) 0.01101(13) 0.0398(4) Uani 1 1 d . . . . .
H37 H 1.228413 0.731107 -0.017299 0.048 Uiso 1 1 calc R U . . .
C38 C 1.08677(13) 0.69495(13) -0.02166(11) 0.0324(3) Uani 1 1 d . . . . .
C39 C 1.01120(12) 0.63119(13) 0.02128(12) 0.0324(3) Uani 1 1 d . . . . .
H39 H 0.950243 0.634519 -0.000573 0.039 Uiso 1 1 calc R U . . .
C40 C 1.02268(12) 0.56303(12) 0.09505(12) 0.0317(3) Uani 1 1 d . . . . .
H40 H 0.969967 0.520374 0.123637 0.038 Uiso 1 1 calc R U . . .
C41 C 1.02527(11) 0.48845(10) 0.30473(10) 0.0245(3) Uani 1 1 d . . . . .
C42 C 0.94657(12) 0.42576(10) 0.31733(11) 0.0259(3) Uani 1 1 d . . . . .
H42 H 0.952273 0.373473 0.279834 0.031 Uiso 1 1 calc R U . . .
C43 C 0.85951(11) 0.43894(10) 0.38438(10) 0.0236(3) Uani 1 1 d . . . . .
C44 C 0.84956(11) 0.51316(9) 0.44330(10) 0.0219(3) Uani 1 1 d . . . . .
C45 C 0.93143(11) 0.57649(9) 0.43112(10) 0.0209(3) Uani 1 1 d . . . . .
C46 C 1.02075(11) 0.56421(10) 0.36180(10) 0.0216(3) Uani 1 1 d . . . . .
C47 C 1.07185(15) 0.76935(15) -0.10133(13) 0.0413(4) Uani 1 1 d . . . . .
H47A H 1.131175 0.809533 -0.121363 0.062 Uiso 1 1 calc R U . . .
H47B H 1.011731 0.811719 -0.081511 0.062 Uiso 1 1 calc R U . . .
H47C H 1.062969 0.735138 -0.152886 0.062 Uiso 1 1 calc R U . . .
C48 C 0.68296(12) 0.42677(10) 0.32790(12) 0.0276(3) Uani 1 1 d . . . . .
C49 C 0.70305(13) 0.42603(12) 0.23272(12) 0.0337(3) Uani 1 1 d . . . . .
H49 H 0.761905 0.391972 0.202276 0.040 Uiso 1 1 calc R U . . .
C50 C 0.63674(14) 0.47527(13) 0.18217(13) 0.0383(4) Uani 1 1 d . . . . .
H50 H 0.650501 0.474254 0.116950 0.046 Uiso 1 1 calc R U . . .
C51 C 0.55022(14) 0.52627(11) 0.22529(14) 0.0359(4) Uani 1 1 d . . . . .
C52 C 0.53189(13) 0.52706(12) 0.32083(14) 0.0365(4) Uani 1 1 d . . . . .
H52 H 0.473815 0.562220 0.351254 0.044 Uiso 1 1 calc R U . . .
C53 C 0.59732(13) 0.47714(12) 0.37251(13) 0.0329(3) Uani 1 1 d . . . . .
H53 H 0.583526 0.477493 0.437800 0.039 Uiso 1 1 calc R U . . .
C54 C 0.76216(11) 0.52742(10) 0.51570(11) 0.0250(3) Uani 1 1 d . . . . .
H54 H 0.708296 0.484143 0.525775 0.030 Uiso 1 1 calc R U . . .
C55 C 0.75504(11) 0.60104(11) 0.56970(11) 0.0252(3) Uani 1 1 d . . . . .
H55 H 0.695716 0.609191 0.616143 0.030 Uiso 1 1 calc R U . . .
C56 C 0.83496(11) 0.66707(10) 0.55846(10) 0.0233(3) Uani 1 1 d . . . . .
C57 C 0.92365(10) 0.65303(9) 0.48944(10) 0.0214(3) Uani 1 1 d . . . . .
C58 C 1.10206(11) 0.62884(10) 0.35409(10) 0.0240(3) Uani 1 1 d . . . . .
H58 H 1.162290 0.621093 0.308587 0.029 Uiso 1 1 calc R U . . .
C59 C 1.00460(11) 0.71612(10) 0.47984(11) 0.0235(3) Uani 1 1 d . . . . .
C60 C 1.09379(11) 0.70057(10) 0.41090(11) 0.0258(3) Uani 1 1 d . . . . .
H60 H 1.148890 0.741607 0.404640 0.031 Uiso 1 1 calc R U . . .
C61 C 0.47671(16) 0.57765(14) 0.17026(16) 0.0481(5) Uani 1 1 d . . . . .
H61A H 0.485473 0.648661 0.162750 0.072 Uiso 1 1 calc R U . . .
H61B H 0.407473 0.563993 0.203095 0.072 Uiso 1 1 calc R U . . .
H61C H 0.489522 0.553611 0.109237 0.072 Uiso 1 1 calc R U . . .
C62 C 0.82897(12) 0.74281(11) 0.61445(11) 0.0281(3) Uani 1 1 d . . . . .
H62 H 0.768887 0.752596 0.659604 0.034 Uiso 1 1 calc R U . . .
C63 C 0.90874(12) 0.80474(11) 0.60609(13) 0.0319(3) Uani 1 1 d . . . . .
C64 C 0.99555(12) 0.78996(11) 0.53869(12) 0.0300(3) Uani 1 1 d . . . . .
H64 H 1.050414 0.831297 0.532420 0.036 Uiso 1 1 calc R U . . .
C65 C 0.89932(14) 0.88659(13) 0.66944(15) 0.0442(5) Uani 1 1 d D . . . .
C66 C 0.8290(2) 0.9658(2) 0.6452(2) 0.0445(8) Uani 0.654(3) 1 d D U P E 1
H66A H 0.855559 0.996554 0.582477 0.067 Uiso 0.654(3) 1 calc R U P E 1
H66B H 0.821060 1.015078 0.689077 0.067 Uiso 0.654(3) 1 calc R U P E 1
H66C H 0.763361 0.939036 0.647863 0.067 Uiso 0.654(3) 1 calc R U P E 1
C67 C 1.0000(2) 0.9211(2) 0.6799(2) 0.0371(7) Uani 0.654(3) 1 d D U P E 1
H67A H 1.032777 0.958157 0.621941 0.056 Uiso 0.654(3) 1 calc R U P E 1
H67B H 1.043555 0.863948 0.694335 0.056 Uiso 0.654(3) 1 calc R U P E 1
H67C H 0.988327 0.963335 0.730085 0.056 Uiso 0.654(3) 1 calc R U P E 1
C68 C 0.8499(2) 0.8400(2) 0.77759(19) 0.0423(7) Uani 0.654(3) 1 d D U P E 1
H68A H 0.779622 0.824106 0.781977 0.064 Uiso 0.654(3) 1 calc R U P E 1
H68B H 0.852005 0.888341 0.820365 0.064 Uiso 0.654(3) 1 calc R U P E 1
H68C H 0.888952 0.780149 0.793812 0.064 Uiso 0.654(3) 1 calc R U P E 1
C66' C 0.9282(5) 0.9917(3) 0.5910(3) 0.0371(12) Uani 0.346(3) 1 d D U P E 2
H66D H 0.998884 0.986223 0.558225 0.056 Uiso 0.346(3) 1 calc R U P E 2
H66E H 0.917494 1.050001 0.624694 0.056 Uiso 0.346(3) 1 calc R U P E 2
H66F H 0.884217 0.997759 0.546297 0.056 Uiso 0.346(3) 1 calc R U P E 2
C67' C 0.9762(5) 0.8732(4) 0.7171(4) 0.0354(12) Uani 0.346(3) 1 d D U P E 2
H67D H 1.041324 0.870605 0.673132 0.053 Uiso 0.346(3) 1 calc R U P E 2
H67E H 0.968226 0.811424 0.757994 0.053 Uiso 0.346(3) 1 calc R U P E 2
H67F H 0.973826 0.928000 0.754179 0.053 Uiso 0.346(3) 1 calc R U P E 2
C68' C 0.7941(4) 0.9114(4) 0.7102(4) 0.0398(13) Uani 0.346(3) 1 d D U P E 2
H68D H 0.753966 0.916542 0.662428 0.060 Uiso 0.346(3) 1 calc R U P E 2
H68E H 0.789619 0.974446 0.735923 0.060 Uiso 0.346(3) 1 calc R U P E 2
H68F H 0.768050 0.860036 0.759571 0.060 Uiso 0.346(3) 1 calc R U P E 2


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 1.457(3) . ?
S1 O1' 1.4757(17) . ?
S1 C7 1.7957(13) . ?
S1 C1 1.8019(15) . ?
S2 O3' 1.386(16) . ?
S2 O3 1.4853(12) . ?
S2 C14 1.8019(16) . ?
S2 C9 1.8035(15) . ?
S3 O4' 1.444(4) . ?
S3 O4 1.472(2) . ?
S3 C41 1.7916(15) . ?
S3 C35 1.7927(17) . ?
S4 O2' 1.416(4) . ?
S4 O2 1.4638(18) . ?
S4 C48 1.7999(16) . ?
S4 C43 1.8021(15) . ?
C1 C2 1.381(2) . ?
C1 C6 1.396(2) . ?
C2 C3 1.395(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(2) . ?
C4 C13 1.507(2) . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.387(2) . ?
C7 C12 1.4074(19) . ?
C8 C9 1.3828(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.4005(19) . ?
C10 C11 1.4251(19) . ?
C10 C20 1.4399(18) . ?
C11 C23 1.4241(19) . ?
C11 C12 1.4328(18) . ?
C12 C24 1.439(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.384(2) . ?
C14 C19 1.392(2) . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(2) . ?
C17 C27 1.508(2) . ?
C18 C19 1.383(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.351(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.4340(19) . ?
C21 H21 0.9500 . ?
C22 C28 1.3967(19) . ?
C22 C23 1.4185(18) . ?
C23 C25 1.4203(19) . ?
C24 C26 1.357(2) . ?
C24 H24 0.9500 . ?
C25 C30 1.4008(19) . ?
C25 C26 1.4372(18) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.395(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.4003(19) . ?
C29 C31 1.531(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.536(2) . ?
C31 C34 1.536(2) . ?
C31 C33 1.539(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.382(2) . ?
C35 C40 1.390(2) . ?
C36 C37 1.395(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.390(2) . ?
C38 C47 1.508(2) . ?
C39 C40 1.383(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.386(2) . ?
C41 C46 1.4102(19) . ?
C42 C43 1.388(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.4036(19) . ?
C44 C45 1.4267(19) . ?
C44 C54 1.438(2) . ?
C45 C46 1.4252(19) . ?
C45 C57 1.4259(19) . ?
C46 C58 1.442(2) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.385(2) . ?
C48 C53 1.389(2) . ?
C49 C50 1.386(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(3) . ?
C51 C61 1.511(2) . ?
C52 C53 1.392(2) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.351(2) . ?
C54 H54 0.9500 . ?
C55 C56 1.432(2) . ?
C55 H55 0.9500 . ?
C56 C62 1.396(2) . ?
C56 C57 1.421(2) . ?
C57 C59 1.420(2) . ?
C58 C60 1.357(2) . ?
C58 H58 0.9500 . ?
C59 C64 1.400(2) . ?
C59 C60 1.428(2) . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.399(2) . ?
C62 H62 0.9500 . ?
C63 C64 1.392(2) . ?
C63 C65 1.533(2) . ?
C64 H64 0.9500 . ?
C65 C67' 1.376(5) . ?
C65 C68' 1.459(5) . ?
C65 C66 1.460(3) . ?
C65 C67 1.523(3) . ?
C65 C68 1.672(4) . ?
C65 C66' 1.753(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C66' H66D 0.9800 . ?
C66' H66E 0.9800 . ?
C66' H66F 0.9800 . ?
C67' H67D 0.9800 . ?
C67' H67E 0.9800 . ?
C67' H67F 0.9800 . ?
C68' H68D 0.9800 . ?
C68' H68E 0.9800 . ?
C68' H68F 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 116.20(14) . . ?
O1' S1 C7 108.01(9) . . ?
O1 S1 C1 106.67(15) . . ?
O1' S1 C1 105.48(8) . . ?
C7 S1 C1 97.25(6) . . ?
O3' S2 C14 128.6(9) . . ?
O3 S2 C14 106.15(7) . . ?
O3' S2 C9 113.7(10) . . ?
O3 S2 C9 106.29(7) . . ?
C14 S2 C9 94.29(7) . . ?
O4' S3 C41 116.37(16) . . ?
O4 S3 C41 106.06(10) . . ?
O4' S3 C35 104.91(16) . . ?
O4 S3 C35 106.27(10) . . ?
C41 S3 C35 99.43(7) . . ?
O2' S4 C48 109.84(16) . . ?
O2 S4 C48 107.09(10) . . ?
O2' S4 C43 113.92(15) . . ?
O2 S4 C43 106.80(9) . . ?
C48 S4 C43 98.61(7) . . ?
C2 C1 C6 120.14(14) . . ?
C2 C1 S1 117.71(11) . . ?
C6 C1 S1 122.00(11) . . ?
C1 C2 C3 119.69(14) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 121.23(15) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 118.14(14) . . ?
C3 C4 C13 121.50(15) . . ?
C5 C4 C13 120.35(15) . . ?
C6 C5 C4 121.44(15) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 119.34(14) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
C8 C7 C12 121.67(12) . . ?
C8 C7 S1 114.94(10) . . ?
C12 C7 S1 123.30(11) . . ?
C9 C8 C7 119.91(13) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 121.91(13) . . ?
C8 C9 S2 117.04(11) . . ?
C10 C9 S2 120.94(10) . . ?
C9 C10 C11 117.94(12) . . ?
C9 C10 C20 122.90(13) . . ?
C11 C10 C20 119.14(12) . . ?
C23 C11 C10 119.39(12) . . ?
C23 C11 C12 119.73(12) . . ?
C10 C11 C12 120.87(12) . . ?
C7 C12 C11 117.60(12) . . ?
C7 C12 C24 124.11(12) . . ?
C11 C12 C24 118.29(12) . . ?
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 C19 120.39(15) . . ?
C15 C14 S2 118.83(12) . . ?
C19 C14 S2 120.76(12) . . ?
C16 C15 C14 119.53(15) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 121.22(15) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 118.03(16) . . ?
C18 C17 C27 121.15(16) . . ?
C16 C17 C27 120.81(16) . . ?
C19 C18 C17 121.51(16) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C14 119.25(15) . . ?
C18 C19 H19 120.4 . . ?
C14 C19 H19 120.4 . . ?
C21 C20 C10 120.75(13) . . ?
C21 C20 H20 119.6 . . ?
C10 C20 H20 119.6 . . ?
C20 C21 C22 121.66(12) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C28 C22 C23 119.83(13) . . ?
C28 C22 C21 121.48(12) . . ?
C23 C22 C21 118.68(12) . . ?
C22 C23 C25 118.88(12) . . ?
C22 C23 C11 120.33(12) . . ?
C25 C23 C11 120.79(12) . . ?
C26 C24 C12 121.35(12) . . ?
C26 C24 H24 119.3 . . ?
C12 C24 H24 119.3 . . ?
C30 C25 C23 119.33(12) . . ?
C30 C25 C26 122.58(13) . . ?
C23 C25 C26 118.08(12) . . ?
C24 C26 C25 121.75(13) . . ?
C24 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C17 C27 H27A 109.5 . . ?
C17 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C17 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C22 121.88(12) . . ?
C29 C28 H28 119.1 . . ?
C22 C28 H28 119.1 . . ?
C28 C29 C30 118.04(13) . . ?
C28 C29 C31 121.51(12) . . ?
C30 C29 C31 120.45(13) . . ?
C29 C30 C25 122.04(13) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C29 C31 C32 111.86(12) . . ?
C29 C31 C34 110.03(11) . . ?
C32 C31 C34 108.75(13) . . ?
C29 C31 C33 108.84(12) . . ?
C32 C31 C33 108.44(12) . . ?
C34 C31 C33 108.87(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 120.04(16) . . ?
C36 C35 S3 119.03(13) . . ?
C40 C35 S3 120.70(13) . . ?
C35 C36 C37 119.90(16) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 120.72(17) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C37 118.24(16) . . ?
C39 C38 C47 120.49(16) . . ?
C37 C38 C47 121.27(17) . . ?
C40 C39 C38 121.57(16) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C35 119.52(16) . . ?
C39 C40 H40 120.2 . . ?
C35 C40 H40 120.2 . . ?
C42 C41 C46 121.12(14) . . ?
C42 C41 S3 116.04(11) . . ?
C46 C41 S3 122.78(11) . . ?
C41 C42 C43 120.37(13) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C44 121.54(13) . . ?
C42 C43 S4 116.27(11) . . ?
C44 C43 S4 122.15(11) . . ?
C43 C44 C45 117.87(13) . . ?
C43 C44 C54 123.43(13) . . ?
C45 C44 C54 118.69(12) . . ?
C46 C45 C57 119.63(12) . . ?
C46 C45 C44 121.01(12) . . ?
C57 C45 C44 119.36(13) . . ?
C41 C46 C45 118.03(13) . . ?
C41 C46 C58 123.35(13) . . ?
C45 C46 C58 118.62(12) . . ?
C38 C47 H47A 109.5 . . ?
C38 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C38 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 120.31(15) . . ?
C49 C48 S4 119.25(12) . . ?
C53 C48 S4 120.21(13) . . ?
C48 C49 C50 119.60(16) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C49 C50 C51 121.21(18) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C52 C51 C50 118.35(16) . . ?
C52 C51 C61 120.59(17) . . ?
C50 C51 C61 121.05(18) . . ?
C51 C52 C53 121.02(16) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C48 C53 C52 119.51(17) . . ?
C48 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C44 121.40(13) . . ?
C55 C54 H54 119.3 . . ?
C44 C54 H54 119.3 . . ?
C54 C55 C56 121.45(14) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C62 C56 C57 119.47(13) . . ?
C62 C56 C55 122.00(14) . . ?
C57 C56 C55 118.51(13) . . ?
C59 C57 C56 118.90(13) . . ?
C59 C57 C45 120.56(13) . . ?
C56 C57 C45 120.54(13) . . ?
C60 C58 C46 120.94(14) . . ?
C60 C58 H58 119.5 . . ?
C46 C58 H58 119.5 . . ?
C64 C59 C57 119.45(14) . . ?
C64 C59 C60 122.17(14) . . ?
C57 C59 C60 118.37(13) . . ?
C58 C60 C59 121.86(14) . . ?
C58 C60 H60 119.1 . . ?
C59 C60 H60 119.1 . . ?
C51 C61 H61A 109.5 . . ?
C51 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C51 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C56 C62 C63 122.02(14) . . ?
C56 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C64 C63 C62 118.06(14) . . ?
C64 C63 C65 121.60(15) . . ?
C62 C63 C65 120.34(15) . . ?
C63 C64 C59 122.09(14) . . ?
C63 C64 H64 119.0 . . ?
C59 C64 H64 119.0 . . ?
C67' C65 C68' 124.9(4) . . ?
C66 C65 C67 114.2(2) . . ?
C67' C65 C63 109.0(2) . . ?
C68' C65 C63 111.8(2) . . ?
C66 C65 C63 111.07(17) . . ?
C67 C65 C63 114.30(16) . . ?
C66 C65 C68 106.4(2) . . ?
C67 C65 C68 101.7(2) . . ?
C63 C65 C68 108.24(17) . . ?
C67' C65 C66' 105.4(4) . . ?
C68' C65 C66' 99.9(3) . . ?
C63 C65 C66' 103.0(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C66' H66D 109.5 . . ?
C65 C66' H66E 109.5 . . ?
H66D C66' H66E 109.5 . . ?
C65 C66' H66F 109.5 . . ?
H66D C66' H66F 109.5 . . ?
H66E C66' H66F 109.5 . . ?
C65 C67' H67D 109.5 . . ?
C65 C67' H67E 109.5 . . ?
H67D C67' H67E 109.5 . . ?
C65 C67' H67F 109.5 . . ?
H67D C67' H67F 109.5 . . ?
H67E C67' H67F 109.5 . . ?
C65 C68' H68D 109.5 . . ?
C65 C68' H68E 109.5 . . ?
H68D C68' H68E 109.5 . . ?
C65 C68' H68F 109.5 . . ?
H68D C68' H68F 109.5 . . ?
H68E C68' H68F 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 9.66(18) . . . . ?
O1' S1 C1 C2 -119.15(13) . . . . ?
C7 S1 C1 C2 129.83(12) . . . . ?
O1 S1 C1 C6 -174.76(17) . . . . ?
O1' S1 C1 C6 56.43(14) . . . . ?
C7 S1 C1 C6 -54.59(13) . . . . ?
C6 C1 C2 C3 1.5(2) . . . . ?
S1 C1 C2 C3 177.18(11) . . . . ?
C1 C2 C3 C4 -1.3(2) . . . . ?
C2 C3 C4 C5 0.3(2) . . . . ?
C2 C3 C4 C13 -179.74(14) . . . . ?
C3 C4 C5 C6 0.6(2) . . . . ?
C13 C4 C5 C6 -179.39(14) . . . . ?
C4 C5 C6 C1 -0.4(2) . . . . ?
C2 C1 C6 C5 -0.7(2) . . . . ?
S1 C1 C6 C5 -176.14(11) . . . . ?
O1 S1 C7 C8 -157.26(18) . . . . ?
O1' S1 C7 C8 -18.81(14) . . . . ?
C1 S1 C7 C8 90.12(11) . . . . ?
O1 S1 C7 C12 26.1(2) . . . . ?
O1' S1 C7 C12 164.52(13) . . . . ?
C1 S1 C7 C12 -86.56(13) . . . . ?
C12 C7 C8 C9 2.8(2) . . . . ?
S1 C7 C8 C9 -173.90(11) . . . . ?
C7 C8 C9 C10 -3.9(2) . . . . ?
C7 C8 C9 S2 172.26(11) . . . . ?
O3' S2 C9 C8 136.9(10) . . . . ?
O3 S2 C9 C8 20.84(13) . . . . ?
C14 S2 C9 C8 -87.37(12) . . . . ?
O3' S2 C9 C10 -46.8(10) . . . . ?
O3 S2 C9 C10 -162.92(12) . . . . ?
C14 S2 C9 C10 88.87(12) . . . . ?
C8 C9 C10 C11 2.6(2) . . . . ?
S2 C9 C10 C11 -173.50(10) . . . . ?
C8 C9 C10 C20 -176.34(13) . . . . ?
S2 C9 C10 C20 7.61(19) . . . . ?
C9 C10 C11 C23 178.68(12) . . . . ?
C20 C10 C11 C23 -2.39(19) . . . . ?
C9 C10 C11 C12 -0.11(19) . . . . ?
C20 C10 C11 C12 178.82(12) . . . . ?
C8 C7 C12 C11 -0.5(2) . . . . ?
S1 C7 C12 C11 176.00(10) . . . . ?
C8 C7 C12 C24 178.75(13) . . . . ?
S1 C7 C12 C24 -4.8(2) . . . . ?
C23 C11 C12 C7 -179.68(12) . . . . ?
C10 C11 C12 C7 -0.90(19) . . . . ?
C23 C11 C12 C24 1.06(19) . . . . ?
C10 C11 C12 C24 179.85(12) . . . . ?
O3' S2 C14 C15 -134.8(12) . . . . ?
O3 S2 C14 C15 -8.26(15) . . . . ?
C9 S2 C14 C15 100.07(13) . . . . ?
O3' S2 C14 C19 47.1(12) . . . . ?
O3 S2 C14 C19 173.62(13) . . . . ?
C9 S2 C14 C19 -78.05(14) . . . . ?
C19 C14 C15 C16 2.3(2) . . . . ?
S2 C14 C15 C16 -175.86(13) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 C18 -2.2(3) . . . . ?
C15 C16 C17 C27 177.72(17) . . . . ?
C16 C17 C18 C19 2.0(3) . . . . ?
C27 C17 C18 C19 -177.96(18) . . . . ?
C17 C18 C19 C14 0.3(3) . . . . ?
C15 C14 C19 C18 -2.5(3) . . . . ?
S2 C14 C19 C18 175.59(13) . . . . ?
C9 C10 C20 C21 -179.67(14) . . . . ?
C11 C10 C20 C21 1.4(2) . . . . ?
C10 C20 C21 C22 0.5(2) . . . . ?
C20 C21 C22 C28 178.98(14) . . . . ?
C20 C21 C22 C23 -1.5(2) . . . . ?
C28 C22 C23 C25 0.6(2) . . . . ?
C21 C22 C23 C25 -178.95(13) . . . . ?
C28 C22 C23 C11 -179.96(12) . . . . ?
C21 C22 C23 C11 0.5(2) . . . . ?
C10 C11 C23 C22 1.43(19) . . . . ?
C12 C11 C23 C22 -179.76(12) . . . . ?
C10 C11 C23 C25 -179.15(12) . . . . ?
C12 C11 C23 C25 -0.3(2) . . . . ?
C7 C12 C24 C26 -179.89(13) . . . . ?
C11 C12 C24 C26 -0.7(2) . . . . ?
C22 C23 C25 C30 -0.5(2) . . . . ?
C11 C23 C25 C30 -179.91(13) . . . . ?
C22 C23 C25 C26 178.68(12) . . . . ?
C11 C23 C25 C26 -0.7(2) . . . . ?
C12 C24 C26 C25 -0.4(2) . . . . ?
C30 C25 C26 C24 -179.72(14) . . . . ?
C23 C25 C26 C24 1.1(2) . . . . ?
C23 C22 C28 C29 -0.5(2) . . . . ?
C21 C22 C28 C29 179.05(13) . . . . ?
C22 C28 C29 C30 0.3(2) . . . . ?
C22 C28 C29 C31 179.58(13) . . . . ?
C28 C29 C30 C25 -0.1(2) . . . . ?
C31 C29 C30 C25 -179.47(13) . . . . ?
C23 C25 C30 C29 0.3(2) . . . . ?
C26 C25 C30 C29 -178.88(13) . . . . ?
C28 C29 C31 C32 0.98(19) . . . . ?
C30 C29 C31 C32 -179.71(13) . . . . ?
C28 C29 C31 C34 121.96(15) . . . . ?
C30 C29 C31 C34 -58.72(18) . . . . ?
C28 C29 C31 C33 -118.82(15) . . . . ?
C30 C29 C31 C33 60.49(17) . . . . ?
O4' S3 C35 C36 7.7(2) . . . . ?
O4 S3 C35 C36 -121.73(15) . . . . ?
C41 S3 C35 C36 128.36(14) . . . . ?
O4' S3 C35 C40 -177.82(19) . . . . ?
O4 S3 C35 C40 52.78(16) . . . . ?
C41 S3 C35 C40 -57.14(14) . . . . ?
C40 C35 C36 C37 1.0(3) . . . . ?
S3 C35 C36 C37 175.50(14) . . . . ?
C35 C36 C37 C38 -0.8(3) . . . . ?
C36 C37 C38 C39 0.0(3) . . . . ?
C36 C37 C38 C47 179.89(17) . . . . ?
C37 C38 C39 C40 0.5(2) . . . . ?
C47 C38 C39 C40 -179.33(15) . . . . ?
C38 C39 C40 C35 -0.3(2) . . . . ?
C36 C35 C40 C39 -0.4(2) . . . . ?
S3 C35 C40 C39 -174.86(12) . . . . ?
O4' S3 C41 C42 -145.50(19) . . . . ?
O4 S3 C41 C42 -7.51(16) . . . . ?
C35 S3 C41 C42 102.57(12) . . . . ?
O4' S3 C41 C46 31.7(2) . . . . ?
O4 S3 C41 C46 169.67(14) . . . . ?
C35 S3 C41 C46 -80.25(13) . . . . ?
C46 C41 C42 C43 2.6(2) . . . . ?
S3 C41 C42 C43 179.86(11) . . . . ?
C41 C42 C43 C44 -2.2(2) . . . . ?
C41 C42 C43 S4 179.98(11) . . . . ?
O2' S4 C43 C42 145.13(19) . . . . ?
O2 S4 C43 C42 12.28(15) . . . . ?
C48 S4 C43 C42 -98.59(12) . . . . ?
O2' S4 C43 C44 -32.6(2) . . . . ?
O2 S4 C43 C44 -165.49(13) . . . . ?
C48 S4 C43 C44 83.65(13) . . . . ?
C42 C43 C44 C45 1.2(2) . . . . ?
S4 C43 C44 C45 178.82(10) . . . . ?
C42 C43 C44 C54 -177.86(14) . . . . ?
S4 C43 C44 C54 -0.2(2) . . . . ?
C43 C44 C45 C46 -0.5(2) . . . . ?
C54 C44 C45 C46 178.58(13) . . . . ?
C43 C44 C45 C57 179.66(13) . . . . ?
C54 C44 C45 C57 -1.26(19) . . . . ?
C42 C41 C46 C45 -1.9(2) . . . . ?
S3 C41 C46 C45 -178.97(10) . . . . ?
C42 C41 C46 C58 177.42(14) . . . . ?
S3 C41 C46 C58 0.4(2) . . . . ?
C57 C45 C46 C41 -179.29(13) . . . . ?
C44 C45 C46 C41 0.9(2) . . . . ?
C57 C45 C46 C58 1.33(19) . . . . ?
C44 C45 C46 C58 -178.51(13) . . . . ?
O2' S4 C48 C49 -154.31(19) . . . . ?
O2 S4 C48 C49 -24.33(16) . . . . ?
C43 S4 C48 C49 86.30(13) . . . . ?
O2' S4 C48 C53 20.1(2) . . . . ?
O2 S4 C48 C53 150.07(14) . . . . ?
C43 S4 C48 C53 -99.30(13) . . . . ?
C53 C48 C49 C50 -0.5(2) . . . . ?
S4 C48 C49 C50 173.92(13) . . . . ?
C48 C49 C50 C51 0.4(3) . . . . ?
C49 C50 C51 C52 0.3(3) . . . . ?
C49 C50 C51 C61 -178.39(16) . . . . ?
C50 C51 C52 C53 -0.9(2) . . . . ?
C61 C51 C52 C53 177.77(16) . . . . ?
C49 C48 C53 C52 -0.1(2) . . . . ?
S4 C48 C53 C52 -174.48(12) . . . . ?
C51 C52 C53 C48 0.8(2) . . . . ?
C43 C44 C54 C55 -178.75(14) . . . . ?
C45 C44 C54 C55 2.2(2) . . . . ?
C44 C54 C55 C56 -1.2(2) . . . . ?
C54 C55 C56 C62 -179.32(14) . . . . ?
C54 C55 C56 C57 -0.8(2) . . . . ?
C62 C56 C57 C59 0.6(2) . . . . ?
C55 C56 C57 C59 -177.94(13) . . . . ?
C62 C56 C57 C45 -179.72(13) . . . . ?
C55 C56 C57 C45 1.7(2) . . . . ?
C46 C45 C57 C59 -0.9(2) . . . . ?
C44 C45 C57 C59 178.98(13) . . . . ?
C46 C45 C57 C56 179.48(13) . . . . ?
C44 C45 C57 C56 -0.7(2) . . . . ?
C41 C46 C58 C60 -179.93(14) . . . . ?
C45 C46 C58 C60 -0.6(2) . . . . ?
C56 C57 C59 C64 0.4(2) . . . . ?
C45 C57 C59 C64 -179.24(13) . . . . ?
C56 C57 C59 C60 179.31(13) . . . . ?
C45 C57 C59 C60 -0.3(2) . . . . ?
C46 C58 C60 C59 -0.7(2) . . . . ?
C64 C59 C60 C58 179.99(15) . . . . ?
C57 C59 C60 C58 1.1(2) . . . . ?
C57 C56 C62 C63 -1.3(2) . . . . ?
C55 C56 C62 C63 177.25(15) . . . . ?
C56 C62 C63 C64 0.8(2) . . . . ?
C56 C62 C63 C65 -179.57(15) . . . . ?
C62 C63 C64 C59 0.3(2) . . . . ?
C65 C63 C64 C59 -179.34(16) . . . . ?
C57 C59 C64 C63 -0.9(2) . . . . ?
C60 C59 C64 C63 -179.73(15) . . . . ?
C64 C63 C65 C67' -58.3(4) . . . . ?
C62 C63 C65 C67' 122.1(3) . . . . ?
C64 C63 C65 C68' 159.6(3) . . . . ?
C62 C63 C65 C68' -20.0(4) . . . . ?
C64 C63 C65 C66 108.1(2) . . . . ?
C62 C63 C65 C66 -71.5(3) . . . . ?
C64 C63 C65 C67 -22.9(3) . . . . ?
C62 C63 C65 C67 157.5(2) . . . . ?
C64 C63 C65 C68 -135.46(19) . . . . ?
C62 C63 C65 C68 45.0(2) . . . . ?
C64 C63 C65 C66' 53.2(3) . . . . ?
C62 C63 C65 C66' -126.4(3) . . . . ?

