# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ext69_0m
_database_code_depnum_ccdc_archive 'CCDC 2489164'
loop_
_audit_author_name
_audit_author_address
'Thirupathi Barla'
;Indian Institute of Science Education and Research Berhampur
India
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_audit_creation_date             2025-03-21
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H21 F3 O4'
_chemical_formula_sum            'C27 H21 F3 O4'
_chemical_formula_weight         466.44
_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'
F F 0.0171 0.0103 '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'

_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                   8.4931(3)
_cell_length_b                   11.6134(5)
_cell_length_c                   13.1704(5)
_cell_angle_alpha                70.5120(10)
_cell_angle_beta                 83.8130(10)
_cell_angle_gamma                69.3340(10)
_cell_volume                     1145.75(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      25.287
_cell_measurement_theta_min      2.563
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0855 before and 0.0572 after correction. The Ratio of minimum to maximum transmission is 0.7704. 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    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1338
_diffrn_reflns_av_unetI/netI     0.2949
_diffrn_reflns_Laue_measured_fraction_full 0.651
_diffrn_reflns_Laue_measured_fraction_max 0.651
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4265
_diffrn_reflns_point_group_measured_fraction_full 0.651
_diffrn_reflns_point_group_measured_fraction_max 0.651
_diffrn_reflns_theta_full        24.664
_diffrn_reflns_theta_max         24.664
_diffrn_reflns_theta_min         1.640
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 50
_diffrn_measured_fraction_theta_max 0.651
_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                821
_reflns_number_total             2533
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.278
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2533
_refine_ls_number_restraints     270
_refine_ls_R_factor_all          0.2837
_refine_ls_R_factor_gt           0.0908
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1261P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2126
_refine_ls_wR_factor_ref         0.3045
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Ternary CH refined with riding coordinates:
 C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B)
3.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C11(H11), C15(H15), C12(H12), C18(H18), C3(H3), C5(H5), C14(H14),
 C19(H19), C2(H2), C4(H4), C20(H20), C21(H21)
3.d Idealised Me refined as rotating group:
 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
O1 O 0.5088(8) 0.8451(6) 0.6681(6) 0.061(2) Uani 1 1 d . U . . .
O2 O 0.4012(9) 1.0579(7) 0.8421(7) 0.086(3) Uani 1 1 d . U . . .
O4 O 0.6586(10) 0.5566(7) 1.0198(7) 0.086(3) Uani 1 1 d . U . . .
O3 O 0.6596(10) 0.9130(8) 0.8833(8) 0.102(3) Uani 1 1 d . U . . .
C8 C 0.5634(12) 0.6900(9) 0.8460(9) 0.045(3) Uani 1 1 d . U . . .
C6 C 0.2801(13) 0.8500(9) 0.7927(10) 0.055(3) Uani 1 1 d . U . . .
C9 C 0.6133(12) 0.7384(10) 0.7453(9) 0.051(3) Uani 1 1 d . U . . .
C17 C 0.7754(12) 0.4591(10) 0.8871(9) 0.050(3) Uani 1 1 d . U . . .
C10 C 0.7836(12) 0.6990(10) 0.6989(9) 0.051(3) Uani 1 1 d . U . . .
C22 C 0.7274(14) 0.4231(11) 0.8089(9) 0.062(3) Uani 1 1 d . U . . .
H22 H 0.625230 0.473999 0.773173 0.074 Uiso 1 1 calc R . . . .
C16 C 0.6671(13) 0.5695(11) 0.9243(11) 0.059(3) Uani 1 1 d . U . . .
C13 C 1.1040(13) 0.6270(10) 0.6168(10) 0.055(3) Uani 1 1 d . U . . .
C1 C 0.3349(13) 0.8889(9) 0.6902(10) 0.054(3) Uani 1 1 d . U . . .
C25 C 0.5089(15) 0.9403(11) 0.8915(10) 0.066(3) Uani 1 1 d . U . . .
C7 C 0.3992(12) 0.7650(9) 0.8851(9) 0.056(3) Uani 1 1 d . U . . .
H7 H 0.348931 0.702056 0.931994 0.067 Uiso 1 1 calc R . . . .
C11 C 0.8069(12) 0.6828(10) 0.5986(9) 0.060(3) Uani 1 1 d . U . . .
H11 H 0.714678 0.696029 0.558565 0.072 Uiso 1 1 calc R . . . .
C15 C 0.9207(12) 0.6821(10) 0.7561(9) 0.058(3) Uani 1 1 d . U . . .
H15 H 0.905367 0.696843 0.822208 0.070 Uiso 1 1 calc R . . . .
C24 C 0.4247(12) 0.8446(9) 0.9540(9) 0.065(3) Uani 1 1 d . U . . .
H24A H 0.316026 0.890612 0.978239 0.079 Uiso 1 1 calc R . . . .
H24B H 0.492449 0.785154 1.017247 0.079 Uiso 1 1 calc R . . . .
C12 C 0.9668(13) 0.6469(11) 0.5575(9) 0.072(4) Uani 1 1 d . U . . .
H12 H 0.982215 0.636135 0.489845 0.087 Uiso 1 1 calc R . . . .
C18 C 0.9276(12) 0.3799(10) 0.9406(9) 0.068(3) Uani 1 1 d . U . . .
H18 H 0.960927 0.398212 0.996753 0.082 Uiso 1 1 calc R . . . .
F2 F 1.2970(11) 0.5285(13) 0.5072(10) 0.204(5) Uani 1 1 d . U . . .
C3 C 0.0640(15) 1.0162(11) 0.6186(12) 0.082(4) Uani 1 1 d . U . . .
H3 H -0.007883 1.072971 0.560950 0.098 Uiso 1 1 calc R . . . .
C5 C 0.1031(13) 0.8980(10) 0.8048(10) 0.071(3) Uani 1 1 d . U . . .
H5 H 0.056728 0.873729 0.872552 0.086 Uiso 1 1 calc R . . . .
C23 C 1.2697(17) 0.5850(17) 0.5728(15) 0.103(5) Uani 1 1 d . U . . .
C14 C 1.0827(13) 0.6429(10) 0.7156(10) 0.067(3) Uani 1 1 d . U . . .
H14 H 1.175476 0.627735 0.755959 0.081 Uiso 1 1 calc R . . . .
C19 C 1.0283(14) 0.2752(12) 0.9110(10) 0.081(4) Uani 1 1 d . U . . .
H19 H 1.132384 0.224958 0.944474 0.097 Uiso 1 1 calc R . . . .
C2 C 0.2372(14) 0.9704(10) 0.6001(10) 0.074(4) Uani 1 1 d . U . . .
H2 H 0.282972 0.993275 0.532002 0.089 Uiso 1 1 calc R . . . .
F1 F 1.3873(10) 0.5257(17) 0.6361(8) 0.269(8) Uani 1 1 d . U . . .
C4 C -0.0020(15) 0.9805(12) 0.7174(12) 0.091(5) Uani 1 1 d . U . . .
H4 H -0.117831 1.011144 0.726676 0.109 Uiso 1 1 calc R . . . .
C20 C 0.9752(16) 0.2446(11) 0.8317(10) 0.081(4) Uani 1 1 d . U . . .
H20 H 1.044327 0.173555 0.811708 0.097 Uiso 1 1 calc R . . . .
C21 C 0.8233(16) 0.3163(11) 0.7819(11) 0.089(4) Uani 1 1 d . U . . .
H21 H 0.785874 0.292792 0.730508 0.107 Uiso 1 1 calc R . . . .
C26 C 0.4710(17) 1.1537(13) 0.7720(11) 0.105(5) Uani 1 1 d . U . . .
H26A H 0.408163 1.237941 0.780086 0.126 Uiso 1 1 calc R . . . .
H26B H 0.586930 1.130769 0.792980 0.126 Uiso 1 1 calc R . . . .
F3 F 1.3164(15) 0.6790(12) 0.5176(15) 0.297(9) Uani 1 1 d . U . . .
C27 C 0.465(2) 1.1611(16) 0.6661(12) 0.178(9) Uani 1 1 d . U . . .
H27A H 0.514042 1.223552 0.621729 0.267 Uiso 1 1 calc GR . . . .
H27B H 0.349661 1.187252 0.644421 0.267 Uiso 1 1 calc GR . . . .
H27C H 0.526127 1.077641 0.658128 0.267 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
O1 C9 1.391(10) . ?
O1 C1 1.414(11) . ?
O2 C25 1.334(12) . ?
O2 C26 1.451(14) . ?
O4 C16 1.213(12) . ?
O3 C25 1.207(12) . ?
C8 C9 1.343(13) . ?
C8 C16 1.470(13) . ?
C8 C7 1.502(12) . ?
C6 C1 1.360(13) . ?
C6 C7 1.496(13) . ?
C6 C5 1.419(13) . ?
C9 C10 1.485(13) . ?
C17 C22 1.377(13) . ?
C17 C16 1.490(14) . ?
C17 C18 1.392(12) . ?
C10 C11 1.380(13) . ?
C10 C15 1.375(12) . ?
C22 C21 1.359(14) . ?
C13 C12 1.381(12) . ?
C13 C23 1.443(16) . ?
C13 C14 1.358(13) . ?
C1 C2 1.379(12) . ?
C25 C24 1.500(14) . ?
C7 C24 1.570(13) . ?
C11 C12 1.379(13) . ?
C15 C14 1.395(13) . ?
C18 C19 1.369(14) . ?
F2 C23 1.208(15) . ?
C3 C2 1.401(14) . ?
C3 C4 1.351(15) . ?
C5 C4 1.387(14) . ?
C23 F1 1.215(15) . ?
C23 F3 1.262(17) . ?
C19 C20 1.372(15) . ?
C20 C21 1.359(14) . ?
C26 C27 1.375(17) . ?

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
C9 O1 C1 117.9(9) . . ?
C25 O2 C26 117.4(9) . . ?
C9 C8 C16 123.2(11) . . ?
C9 C8 C7 119.6(10) . . ?
C16 C8 C7 117.0(10) . . ?
C1 C6 C7 122.0(10) . . ?
C1 C6 C5 114.9(11) . . ?
C5 C6 C7 123.1(11) . . ?
O1 C9 C10 108.4(9) . . ?
C8 C9 O1 123.1(10) . . ?
C8 C9 C10 128.4(10) . . ?
C22 C17 C16 123.9(10) . . ?
C22 C17 C18 117.4(11) . . ?
C18 C17 C16 118.5(11) . . ?
C11 C10 C9 121.6(10) . . ?
C15 C10 C9 119.1(11) . . ?
C15 C10 C11 119.3(10) . . ?
C21 C22 C17 122.7(11) . . ?
O4 C16 C8 120.5(12) . . ?
O4 C16 C17 119.6(11) . . ?
C8 C16 C17 119.8(11) . . ?
C12 C13 C23 118.4(12) . . ?
C14 C13 C12 120.4(11) . . ?
C14 C13 C23 121.1(11) . . ?
C6 C1 O1 119.9(10) . . ?
C6 C1 C2 126.7(11) . . ?
C2 C1 O1 113.4(11) . . ?
O2 C25 C24 113.5(10) . . ?
O3 C25 O2 122.9(12) . . ?
O3 C25 C24 123.5(12) . . ?
C8 C7 C24 111.9(8) . . ?
C6 C7 C8 110.6(10) . . ?
C6 C7 C24 111.7(8) . . ?
C12 C11 C10 120.1(10) . . ?
C10 C15 C14 120.5(11) . . ?
C25 C24 C7 112.1(9) . . ?
C11 C12 C13 120.0(11) . . ?
C19 C18 C17 120.3(12) . . ?
C4 C3 C2 122.1(13) . . ?
C4 C5 C6 121.1(13) . . ?
F2 C23 C13 121.2(13) . . ?
F2 C23 F1 105.1(16) . . ?
F2 C23 F3 97.9(17) . . ?
F1 C23 C13 117.4(15) . . ?
F1 C23 F3 99.2(13) . . ?
F3 C23 C13 112.4(14) . . ?
C13 C14 C15 119.6(11) . . ?
C18 C19 C20 119.8(11) . . ?
C1 C2 C3 115.2(13) . . ?
C3 C4 C5 119.9(13) . . ?
C21 C20 C19 121.2(13) . . ?
C20 C21 C22 118.5(13) . . ?
C27 C26 O2 111.1(13) . . ?

_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_drb_gm_722_0m
_database_code_depnum_ccdc_archive 'CCDC 2489165'
loop_
_audit_author_name
_audit_author_address
'Thirupathi Barla'
;Indian Institute of Science Education and Research Berhampur
India
;
_audit_update_record             
;
2025-09-18 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_audit_creation_date             2025-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H29 N O5 S'
_chemical_formula_sum            'C33 H29 N O5 S'
_chemical_formula_weight         551.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.361(2)
_cell_length_b                   11.211(2)
_cell_length_c                   22.472(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.370(6)
_cell_angle_gamma                90
_cell_volume                     2859.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6163
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0759 after correction.
The Ratio of minimum to maximum transmission is 0.8266.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            77264
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         1.794
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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                4814
_reflns_number_total             6599
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6599
_refine_ls_number_restraints     325
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0513
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0487P)²+1.5741P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1379
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-O2 \\sim C11-O5
 with sigma of 0.02
 O2-C31 \\sim O5-C31
 with sigma of 0.02
 O2-C31 \\sim O2-C33
 with sigma of 0.02
 C31-C2 \\sim C33-C2
 with sigma of 0.02
 C31-O5 \\sim C33-O5
 with sigma of 0.02
 C31-C2 \\sim C31-C17
 with sigma of 0.02
 C2-O5 \\sim C17-O5
 with sigma of 0.02
 C2-C33 \\sim C17-C33
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(O5) = Uanis(O2) = Uanis(C31) = Uanis(C33) = Uanis(C2) = Uanis(C17)
4. Others
 Sof(O5)=1-FVAR(1)
 Sof(O2)=FVAR(1)
 Sof(C33)=Sof(H33A)=Sof(H33B)=1-FVAR(2)
 Sof(C31)=Sof(H31A)=Sof(H31B)=FVAR(2)
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=1-FVAR(3)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C16(H16)
5.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C31(H31A,H31B), C33(H33A,H33B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C13(H13), C18(H18), C19(H19), C21(H21),
 C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C32(H32),
  C34(H34), C35(H35)
5.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_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 0.65607(5) 0.66571(4) 0.43100(2) 0.04581(14) Uani 1 1 d . U . . .
O1 O 0.64341(14) 0.62600(14) 0.49051(6) 0.0572(4) Uani 1 1 d . U . . .
O2 O 0.5468(3) 0.4996(3) 0.18610(11) 0.0869(6) Uani 0.818(5) 1 d D U P A 1
O3 O 0.73155(19) 0.44255(19) 0.17238(8) 0.0827(6) Uani 1 1 d . U . . .
O4 O 0.67663(14) 0.78844(13) 0.41963(8) 0.0619(4) Uani 1 1 d . U . . .
O5 O 0.5863(12) 0.5708(13) 0.1895(5) 0.0869(6) Uani 0.182(5) 1 d D U P A 2
O6 O 0.73174(17) 0.19962(15) 0.33620(9) 0.0781(6) Uani 1 1 d . U . . .
N1 N 0.77217(14) 0.59055(13) 0.40488(7) 0.0413(4) Uani 1 1 d . U . . .
C1 C 0.83064(16) 0.63908(17) 0.35434(9) 0.0416(4) Uani 1 1 d . U . . .
C2 C 0.5568(5) 0.6386(4) 0.1077(2) 0.0869(6) Uani 0.694(5) 1 d . U P A 1
H2A H 0.546631 0.649456 0.065398 0.130 Uiso 0.694(5) 1 calc R U P A 1
H2B H 0.637568 0.653197 0.119768 0.130 Uiso 0.694(5) 1 calc R U P A 1
H2C H 0.506988 0.693384 0.127699 0.130 Uiso 0.694(5) 1 calc R U P A 1
C3 C 0.7185(2) 0.2516(2) 0.53565(12) 0.0690(7) Uani 1 1 d . U . . .
H3 H 0.672858 0.184673 0.542837 0.083 Uiso 1 1 calc R U . . .
C4 C 0.77276(16) 0.46252(16) 0.41010(8) 0.0405(4) Uani 1 1 d . U . . .
C5 C 0.4058(2) 0.6365(2) 0.30161(11) 0.0622(6) Uani 1 1 d . U . . .
H5 H 0.381659 0.677592 0.267299 0.075 Uiso 1 1 calc R U . . .
C6 C 0.77319(17) 0.40996(17) 0.47029(8) 0.0422(4) Uani 1 1 d . U . . .
C7 C 1.0174(3) 0.0389(2) 0.42599(13) 0.0763(8) Uani 1 1 d . U . . .
H7 H 1.021287 -0.043221 0.431634 0.092 Uiso 1 1 calc R U . . .
C8 C 0.91017(18) 0.21183(17) 0.39259(9) 0.0459(5) Uani 1 1 d . U . . .
C9 C 0.3844(2) 0.4738(2) 0.36823(11) 0.0622(6) Uani 1 1 d . U . . .
H9 H 0.345179 0.404912 0.379137 0.075 Uiso 1 1 calc R U . . .
C10 C 0.53409(17) 0.61807(18) 0.38779(9) 0.0443(4) Uani 1 1 d . U . . .
C11 C 0.6548(2) 0.4665(2) 0.20486(11) 0.0642(6) Uani 1 1 d D U . . .
C12 C 0.83782(17) 0.57112(18) 0.30277(9) 0.0460(5) Uani 1 1 d . U . . .
C13 C 1.1077(2) 0.2301(2) 0.43416(12) 0.0692(7) Uani 1 1 d . U . . .
H13 H 1.172321 0.277321 0.445070 0.083 Uiso 1 1 calc R U . . .
C14 C 0.78454(17) 0.39564(17) 0.36116(9) 0.0436(4) Uani 1 1 d . U . . .
C15 C 0.2484(3) 0.4842(3) 0.27719(16) 0.1054(11) Uani 1 1 d . U . . .
H15A H 0.279744 0.436374 0.246156 0.158 Uiso 1 1 calc R U . . .
H15B H 0.204144 0.549336 0.259814 0.158 Uiso 1 1 calc R U . . .
H15C H 0.197819 0.436271 0.300603 0.158 Uiso 1 1 calc R U . . .
C16 C 0.78283(18) 0.44872(18) 0.29940(9) 0.0462(5) Uani 1 1 d . U . . .
H16 H 0.832346 0.398577 0.274935 0.055 Uiso 1 1 calc R U . . .
C17 C 0.4900(10) 0.5556(10) 0.0897(4) 0.0869(6) Uani 0.306(5) 1 d . U P A 2
H17A H 0.517049 0.474846 0.086466 0.130 Uiso 0.306(5) 1 calc R U P A 2
H17B H 0.487938 0.592498 0.051142 0.130 Uiso 0.306(5) 1 calc R U P A 2
H17C H 0.412300 0.555945 0.105006 0.130 Uiso 0.306(5) 1 calc R U P A 2
C18 C 0.85042(18) 0.45186(19) 0.51505(9) 0.0474(5) Uani 1 1 d . U . . .
H18 H 0.893780 0.520830 0.508937 0.057 Uiso 1 1 calc R U . . .
C19 C 0.8632(2) 0.3919(2) 0.56847(10) 0.0608(6) Uani 1 1 d . U . . .
H19 H 0.916370 0.419652 0.597857 0.073 Uiso 1 1 calc R U . . .
C20 C 0.8023(2) 0.26316(18) 0.36314(9) 0.0495(5) Uani 1 1 d . U . . .
C21 C 0.9494(2) 0.7915(2) 0.31290(11) 0.0654(6) Uani 1 1 d . U . . .
H21 H 0.986604 0.865244 0.316064 0.078 Uiso 1 1 calc R U . . .
C22 C 0.47650(18) 0.5146(2) 0.40380(10) 0.0515(5) Uani 1 1 d . U . . .
H22 H 0.500099 0.473507 0.438214 0.062 Uiso 1 1 calc R U . . .
C23 C 0.3481(2) 0.5325(2) 0.31639(11) 0.0647(6) Uani 1 1 d . U . . .
C24 C 0.88778(19) 0.74812(19) 0.35988(10) 0.0518(5) Uani 1 1 d . U . . .
H24 H 0.884561 0.791651 0.395008 0.062 Uiso 1 1 calc R U . . .
C25 C 0.7979(2) 0.2912(2) 0.57857(12) 0.0689(7) Uani 1 1 d . U . . .
H25 H 0.807675 0.250300 0.614423 0.083 Uiso 1 1 calc R U . . .
C26 C 0.4980(2) 0.68012(19) 0.33661(10) 0.0527(5) Uani 1 1 d . U . . .
H26 H 0.535823 0.750226 0.326229 0.063 Uiso 1 1 calc R U . . .
C27 C 0.9560(2) 0.7263(2) 0.26156(12) 0.0711(7) Uani 1 1 d . U . . .
H27 H 0.997405 0.756247 0.229986 0.085 Uiso 1 1 calc R U . . .
C28 C 1.00639(19) 0.2811(2) 0.40927(10) 0.0548(5) Uani 1 1 d . U . . .
H28 H 1.003044 0.363214 0.403684 0.066 Uiso 1 1 calc R U . . .
C29 C 1.1118(3) 0.1086(3) 0.44259(13) 0.0767(8) Uani 1 1 d . U . . .
H29 H 1.179299 0.073734 0.459717 0.092 Uiso 1 1 calc R U . . .
C30 C 0.6580(2) 0.4481(2) 0.27069(9) 0.0533(5) Uani 1 1 d . U . . .
H30A H 0.620900 0.372432 0.279181 0.064 Uiso 1 1 calc R U . . .
H30B H 0.612283 0.510515 0.288729 0.064 Uiso 1 1 calc R U . . .
C31 C 0.5256(4) 0.5174(4) 0.12300(17) 0.0869(6) Uani 0.764(5) 1 d . U P A 1
H31A H 0.443112 0.503221 0.112407 0.104 Uiso 0.764(5) 1 calc R U P A 1
H31B H 0.572357 0.461556 0.100992 0.104 Uiso 0.764(5) 1 calc R U P A 1
C32 C 0.7055(2) 0.31049(19) 0.48146(11) 0.0557(5) Uani 1 1 d . U . . .
H32 H 0.651147 0.283001 0.452565 0.067 Uiso 1 1 calc R U . . .
C33 C 0.5772(14) 0.6278(14) 0.1338(6) 0.0869(6) Uani 0.236(5) 1 d . U P A 2
H33A H 0.654414 0.632494 0.117020 0.104 Uiso 0.236(5) 1 calc R U P A 2
H33B H 0.548037 0.708370 0.138607 0.104 Uiso 0.236(5) 1 calc R U P A 2
C34 C 0.9020(2) 0.6169(2) 0.25644(10) 0.0616(6) Uani 1 1 d . U . . .
H34 H 0.908310 0.572875 0.221637 0.074 Uiso 1 1 calc R U . . .
C35 C 0.9172(2) 0.0892(2) 0.40110(11) 0.0630(6) Uani 1 1 d . U . . .
H35 H 0.853428 0.040989 0.389833 0.076 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4224(15) . ?
S1 O4 1.4205(16) . ?
S1 N1 1.6906(16) . ?
S1 C10 1.743(2) . ?
O2 C11 1.334(3) . ?
O2 C31 1.442(4) . ?
O3 C11 1.191(3) . ?
O5 C11 1.439(11) . ?
O5 C33 1.406(17) . ?
O6 C20 1.215(3) . ?
N1 C1 1.445(2) . ?
N1 C4 1.440(2) . ?
C1 C12 1.392(3) . ?
C1 C24 1.387(3) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C31 1.449(7) . ?
C3 H3 0.9300 . ?
C3 C25 1.367(4) . ?
C3 C32 1.388(3) . ?
C4 C6 1.475(3) . ?
C4 C14 1.342(3) . ?
C5 H5 0.9300 . ?
C5 C23 1.385(4) . ?
C5 C26 1.374(3) . ?
C6 C18 1.389(3) . ?
C6 C32 1.383(3) . ?
C7 H7 0.9300 . ?
C7 C29 1.367(4) . ?
C7 C35 1.369(4) . ?
C8 C20 1.485(3) . ?
C8 C28 1.380(3) . ?
C8 C35 1.390(3) . ?
C9 H9 0.9300 . ?
C9 C22 1.369(3) . ?
C9 C23 1.386(3) . ?
C10 C22 1.387(3) . ?
C10 C26 1.391(3) . ?
C11 C30 1.493(3) . ?
C12 C16 1.508(3) . ?
C12 C34 1.393(3) . ?
C13 H13 0.9300 . ?
C13 C28 1.383(3) . ?
C13 C29 1.375(4) . ?
C14 C16 1.509(3) . ?
C14 C20 1.499(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C23 1.506(4) . ?
C16 H16 0.9800 . ?
C16 C30 1.534(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C33 1.593(19) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(3) . ?
C19 H19 0.9300 . ?
C19 C25 1.374(4) . ?
C21 H21 0.9300 . ?
C21 C24 1.379(3) . ?
C21 C27 1.370(4) . ?
C22 H22 0.9300 . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C34 1.374(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?

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 N1 106.33(9) . . ?
O1 S1 C10 108.59(10) . . ?
O4 S1 O1 119.73(10) . . ?
O4 S1 N1 106.50(9) . . ?
O4 S1 C10 109.24(10) . . ?
N1 S1 C10 105.53(9) . . ?
C11 O2 C31 117.6(3) . . ?
C33 O5 C11 127.0(11) . . ?
C1 N1 S1 118.40(12) . . ?
C4 N1 S1 118.01(12) . . ?
C4 N1 C1 116.00(15) . . ?
C12 C1 N1 119.52(17) . . ?
C24 C1 N1 119.32(18) . . ?
C24 C1 C12 120.91(18) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C31 C2 H2A 109.5 . . ?
C31 C2 H2B 109.5 . . ?
C31 C2 H2C 109.5 . . ?
C25 C3 H3 119.8 . . ?
C25 C3 C32 120.5(2) . . ?
C32 C3 H3 119.8 . . ?
N1 C4 C6 118.21(16) . . ?
C14 C4 N1 119.36(17) . . ?
C14 C4 C6 122.10(17) . . ?
C23 C5 H5 119.3 . . ?
C26 C5 H5 119.3 . . ?
C26 C5 C23 121.3(2) . . ?
C18 C6 C4 120.45(17) . . ?
C32 C6 C4 120.50(18) . . ?
C32 C6 C18 118.72(19) . . ?
C29 C7 H7 119.8 . . ?
C29 C7 C35 120.4(2) . . ?
C35 C7 H7 119.8 . . ?
C28 C8 C20 122.23(19) . . ?
C28 C8 C35 118.6(2) . . ?
C35 C8 C20 119.1(2) . . ?
C22 C9 H9 119.1 . . ?
C22 C9 C23 121.8(2) . . ?
C23 C9 H9 119.1 . . ?
C22 C10 S1 119.00(16) . . ?
C22 C10 C26 120.4(2) . . ?
C26 C10 S1 120.50(17) . . ?
O2 C11 C30 109.6(2) . . ?
O3 C11 O2 123.8(2) . . ?
O3 C11 O5 116.0(6) . . ?
O3 C11 C30 126.0(2) . . ?
O5 C11 C30 109.9(5) . . ?
C1 C12 C16 120.08(17) . . ?
C1 C12 C34 118.1(2) . . ?
C34 C12 C16 121.73(19) . . ?
C28 C13 H13 120.4 . . ?
C29 C13 H13 120.4 . . ?
C29 C13 C28 119.2(2) . . ?
C4 C14 C16 122.36(18) . . ?
C4 C14 C20 123.15(18) . . ?
C20 C14 C16 114.48(16) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C15 H15A 109.5 . . ?
C23 C15 H15B 109.5 . . ?
C23 C15 H15C 109.5 . . ?
C12 C16 C14 108.84(16) . . ?
C12 C16 H16 107.7 . . ?
C12 C16 C30 113.52(17) . . ?
C14 C16 H16 107.7 . . ?
C14 C16 C30 111.20(17) . . ?
C30 C16 H16 107.7 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C17 H17A 109.5 . . ?
C33 C17 H17B 109.5 . . ?
C33 C17 H17C 109.5 . . ?
C6 C18 H18 119.8 . . ?
C19 C18 C6 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C25 C19 C18 120.4(2) . . ?
C25 C19 H19 119.8 . . ?
O6 C20 C8 120.68(19) . . ?
O6 C20 C14 118.7(2) . . ?
C8 C20 C14 120.31(18) . . ?
C24 C21 H21 119.9 . . ?
C27 C21 H21 119.9 . . ?
C27 C21 C24 120.2(2) . . ?
C9 C22 C10 119.0(2) . . ?
C9 C22 H22 120.5 . . ?
C10 C22 H22 120.5 . . ?
C5 C23 C9 118.3(2) . . ?
C5 C23 C15 121.0(2) . . ?
C9 C23 C15 120.8(3) . . ?
C1 C24 H24 120.3 . . ?
C21 C24 C1 119.5(2) . . ?
C21 C24 H24 120.3 . . ?
C3 C25 C19 119.7(2) . . ?
C3 C25 H25 120.2 . . ?
C19 C25 H25 120.2 . . ?
C5 C26 C10 119.1(2) . . ?
C5 C26 H26 120.4 . . ?
C10 C26 H26 120.4 . . ?
C21 C27 H27 119.8 . . ?
C21 C27 C34 120.4(2) . . ?
C34 C27 H27 119.8 . . ?
C8 C28 C13 120.9(2) . . ?
C8 C28 H28 119.5 . . ?
C13 C28 H28 119.5 . . ?
C7 C29 C13 120.5(3) . . ?
C7 C29 H29 119.8 . . ?
C13 C29 H29 119.8 . . ?
C11 C30 C16 113.61(19) . . ?
C11 C30 H30A 108.8 . . ?
C11 C30 H30B 108.8 . . ?
C16 C30 H30A 108.8 . . ?
C16 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
O2 C31 C2 109.3(4) . . ?
O2 C31 H31A 109.8 . . ?
O2 C31 H31B 109.8 . . ?
C2 C31 H31A 109.8 . . ?
C2 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C3 C32 H32 119.9 . . ?
C6 C32 C3 120.2(2) . . ?
C6 C32 H32 119.9 . . ?
O5 C33 C17 110.1(13) . . ?
O5 C33 H33A 109.6 . . ?
O5 C33 H33B 109.6 . . ?
C17 C33 H33A 109.6 . . ?
C17 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
C12 C34 H34 119.6 . . ?
C27 C34 C12 120.8(2) . . ?
C27 C34 H34 119.6 . . ?
C7 C35 C8 120.3(2) . . ?
C7 C35 H35 119.8 . . ?
C8 C35 H35 119.8 . . ?

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 N1 C1 C12 -121.57(17) . . . . ?
S1 N1 C1 C24 64.2(2) . . . . ?
S1 N1 C4 C6 -61.8(2) . . . . ?
S1 N1 C4 C14 124.72(17) . . . . ?
S1 C10 C22 C9 -176.72(17) . . . . ?
S1 C10 C26 C5 176.24(17) . . . . ?
O1 S1 N1 C1 -159.44(14) . . . . ?
O1 S1 N1 C4 52.12(16) . . . . ?
O1 S1 C10 C22 -28.65(19) . . . . ?
O1 S1 C10 C26 154.01(16) . . . . ?
O2 C11 C30 C16 -161.9(2) . . . . ?
O3 C11 C30 C16 26.3(4) . . . . ?
O4 S1 N1 C1 -30.71(17) . . . . ?
O4 S1 N1 C4 -179.15(14) . . . . ?
O4 S1 C10 C22 -160.84(16) . . . . ?
O4 S1 C10 C26 21.82(19) . . . . ?
O5 C11 C30 C16 -120.9(7) . . . . ?
N1 S1 C10 C22 85.01(17) . . . . ?
N1 S1 C10 C26 -92.33(17) . . . . ?
N1 C1 C12 C16 1.2(3) . . . . ?
N1 C1 C12 C34 -175.48(19) . . . . ?
N1 C1 C24 C21 176.3(2) . . . . ?
N1 C4 C6 C18 -47.1(3) . . . . ?
N1 C4 C6 C32 139.52(19) . . . . ?
N1 C4 C14 C16 -7.4(3) . . . . ?
N1 C4 C14 C20 171.59(18) . . . . ?
C1 N1 C4 C6 149.06(17) . . . . ?
C1 N1 C4 C14 -24.5(3) . . . . ?
C1 C12 C16 C14 -29.5(2) . . . . ?
C1 C12 C16 C30 94.9(2) . . . . ?
C1 C12 C34 C27 -0.3(3) . . . . ?
C4 N1 C1 C12 27.5(2) . . . . ?
C4 N1 C1 C24 -146.79(18) . . . . ?
C4 C6 C18 C19 -170.41(19) . . . . ?
C4 C6 C32 C3 171.0(2) . . . . ?
C4 C14 C16 C12 33.5(3) . . . . ?
C4 C14 C16 C30 -92.3(2) . . . . ?
C4 C14 C20 O6 121.8(2) . . . . ?
C4 C14 C20 C8 -64.1(3) . . . . ?
C6 C4 C14 C16 179.30(18) . . . . ?
C6 C4 C14 C20 -1.7(3) . . . . ?
C6 C18 C19 C25 -1.4(3) . . . . ?
C10 S1 N1 C1 85.33(15) . . . . ?
C10 S1 N1 C4 -63.11(16) . . . . ?
C11 O2 C31 C2 -86.6(5) . . . . ?
C11 O5 C33 C17 78.2(18) . . . . ?
C12 C1 C24 C21 2.1(3) . . . . ?
C12 C16 C30 C11 73.2(2) . . . . ?
C14 C4 C6 C18 126.2(2) . . . . ?
C14 C4 C6 C32 -47.1(3) . . . . ?
C14 C16 C30 C11 -163.67(18) . . . . ?
C16 C12 C34 C27 -176.9(2) . . . . ?
C16 C14 C20 O6 -59.1(3) . . . . ?
C16 C14 C20 C8 115.0(2) . . . . ?
C18 C6 C32 C3 -2.5(3) . . . . ?
C18 C19 C25 C3 -1.0(4) . . . . ?
C20 C8 C28 C13 -177.0(2) . . . . ?
C20 C8 C35 C7 177.4(2) . . . . ?
C20 C14 C16 C12 -145.64(18) . . . . ?
C20 C14 C16 C30 88.6(2) . . . . ?
C21 C27 C34 C12 1.1(4) . . . . ?
C22 C9 C23 C5 -1.5(4) . . . . ?
C22 C9 C23 C15 178.5(3) . . . . ?
C22 C10 C26 C5 -1.1(3) . . . . ?
C23 C5 C26 C10 0.2(4) . . . . ?
C23 C9 C22 C10 0.7(4) . . . . ?
C24 C1 C12 C16 175.35(19) . . . . ?
C24 C1 C12 C34 -1.3(3) . . . . ?
C24 C21 C27 C34 -0.3(4) . . . . ?
C25 C3 C32 C6 0.2(4) . . . . ?
C26 C5 C23 C9 1.0(4) . . . . ?
C26 C5 C23 C15 -179.0(3) . . . . ?
C26 C10 C22 C9 0.6(3) . . . . ?
C27 C21 C24 C1 -1.3(4) . . . . ?
C28 C8 C20 O6 162.0(2) . . . . ?
C28 C8 C20 C14 -12.1(3) . . . . ?
C28 C8 C35 C7 0.5(4) . . . . ?
C28 C13 C29 C7 0.7(4) . . . . ?
C29 C7 C35 C8 -0.2(4) . . . . ?
C29 C13 C28 C8 -0.4(4) . . . . ?
C31 O2 C11 O3 -5.7(5) . . . . ?
C31 O2 C11 C30 -177.8(3) . . . . ?
C32 C3 C25 C19 1.6(4) . . . . ?
C32 C6 C18 C19 3.1(3) . . . . ?
C33 O5 C11 O3 18.8(18) . . . . ?
C33 O5 C11 C30 169.6(13) . . . . ?
C34 C12 C16 C14 147.0(2) . . . . ?
C34 C12 C16 C30 -88.6(2) . . . . ?
C35 C7 C29 C13 -0.4(5) . . . . ?
C35 C8 C20 O6 -14.8(3) . . . . ?
C35 C8 C20 C14 171.2(2) . . . . ?
C35 C8 C28 C13 -0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
