# 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. 
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data_barc_rc_3196_0m
_database_code_depnum_ccdc_archive 'CCDC 2414258'
loop_
_audit_author_name
_audit_author_address
'Darshans Mhatre'
;IIT Bombay
India
;
_audit_update_record             
;
2025-01-03 deposited with the CCDC.	2025-04-02 downloaded from the CCDC.
;
_audit_creation_date             2024-11-11
_audit_creation_method           
;
Olex2 1.5-ac6-016
(compiled 2024.01.13 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6897)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
darshansmhatre@chem.iitb.ac.in
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H23 N O3 S'
_chemical_formula_sum            'C24 H23 N O3 S'
_chemical_formula_weight         405.49
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7838(10)
_cell_length_b                   11.8694(13)
_cell_length_c                   18.5982(19)
_cell_angle_alpha                79.676(3)
_cell_angle_beta                 86.767(3)
_cell_angle_gamma                77.991(3)
_cell_volume                     2077.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    168(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.923
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5901
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1643 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.7919.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40745
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.120
_diffrn_reflns_theta_max         25.120
_diffrn_reflns_theta_min         1.780
_diffrn_ambient_temperature      168.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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                5797
_reflns_number_total             7393
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-016 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      1.025
_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)+(0.0354P)²+0.7797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C4(H4), C17(H17), C33(H33), C41(H41)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C18(H18A,H18B), C39(H39A,H39B), C42(H42A,H42B)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C30(H30), C31(H31), C35(H35), C36(H36), C37(H37), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C38(H38A,H38B,H38C)
;
_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 0.83279(5) 0.31260(4) 0.10593(3) 0.03421(13) Uani 1 1 d . . . . .
S2 S 0.50905(5) 0.11748(4) 0.41989(3) 0.03142(13) Uani 1 1 d . . . . .
O5 O 0.73684(15) 0.29785(13) 0.29231(8) 0.0417(4) Uani 1 1 d . . . . .
O2 O 0.22976(14) 0.63152(11) 0.08158(7) 0.0328(3) Uani 1 1 d . . . . .
O6 O 0.37145(13) 0.37770(11) 0.46432(7) 0.0295(3) Uani 1 1 d . . . . .
O4 O 0.20121(14) 0.32066(12) 0.41169(7) 0.0354(3) Uani 1 1 d . . . . .
O1 O 0.92650(15) 0.16929(12) 0.26337(8) 0.0436(4) Uani 1 1 d . . . . .
N2 N 0.81159(15) 0.47428(13) 0.18533(8) 0.0253(3) Uani 1 1 d . . . . .
O3 O 0.92583(14) 0.74998(13) 0.37936(7) 0.0380(3) Uani 1 1 d . . . . .
N4 N 0.39430(15) 0.24886(13) 0.30309(8) 0.0244(3) Uani 1 1 d . . . . .
C1 C 0.9947(3) 0.0569(2) 0.38092(13) 0.0522(6) Uani 1 1 d . . . . .
H1A H 1.087053 0.021282 0.363234 0.078 Uiso 1 1 calc R U . . .
H1B H 0.965619 0.004063 0.423042 0.078 Uiso 1 1 calc R U . . .
H1C H 0.999196 0.131303 0.395540 0.078 Uiso 1 1 calc R U . . .
C2 C 0.8929(2) 0.0778(2) 0.32224(13) 0.0479(6) Uani 1 1 d . . . . .
H2A H 0.797256 0.102862 0.341737 0.057 Uiso 1 1 calc R U . . .
H2B H 0.896575 0.004722 0.302869 0.057 Uiso 1 1 calc R U . . .
C3 C 0.8381(2) 0.27280(17) 0.25459(10) 0.0286(4) Uani 1 1 d . . . . .
C4 C 0.88222(19) 0.35429(16) 0.18833(10) 0.0260(4) Uani 1 1 d . . . . .
H4 H 0.985666 0.348606 0.188099 0.031 Uiso 1 1 calc R U . . .
C5 C 0.84051(18) 0.54046(16) 0.23498(9) 0.0229(4) Uani 1 1 d . . . . .
C6 C 0.95222(18) 0.49950(16) 0.28310(10) 0.0259(4) Uani 1 1 d . . . . .
H6 H 1.007542 0.423528 0.283217 0.031 Uiso 1 1 calc R U . . .
C7 C 0.98325(19) 0.56781(17) 0.33040(10) 0.0286(4) Uani 1 1 d . . . . .
H7 H 1.058679 0.538140 0.363015 0.034 Uiso 1 1 calc R U . . .
C8 C 0.90523(19) 0.67873(17) 0.33041(10) 0.0280(4) Uani 1 1 d . . . . .
C9 C 1.0613(2) 0.74651(17) 0.39922(11) 0.0314(4) Uani 1 1 d . . . . .
C10 C 1.0817(2) 0.74956(18) 0.47180(11) 0.0368(5) Uani 1 1 d . . . . .
H10 H 1.006652 0.747607 0.506409 0.044 Uiso 1 1 calc R U . . .
C11 C 1.2121(2) 0.75547(19) 0.49330(12) 0.0430(5) Uani 1 1 d . . . . .
H11 H 1.226454 0.758861 0.542908 0.052 Uiso 1 1 calc R U . . .
C12 C 1.3223(2) 0.75651(18) 0.44357(12) 0.0420(5) Uani 1 1 d . . . . .
H12 H 1.412022 0.760202 0.458890 0.050 Uiso 1 1 calc R U . . .
C13 C 0.76137(18) 0.65284(16) 0.23715(9) 0.0246(4) Uani 1 1 d . . . . .
H13 H 0.684327 0.682734 0.205595 0.030 Uiso 1 1 calc R U . . .
C14 C 0.79326(19) 0.72097(16) 0.28433(10) 0.0271(4) Uani 1 1 d . . . . .
H14 H 0.738210 0.796819 0.285063 0.033 Uiso 1 1 calc R U . . .
C15 C 1.3012(2) 0.75216(18) 0.37134(12) 0.0399(5) Uani 1 1 d . . . . .
H15 H 1.376960 0.751866 0.337062 0.048 Uiso 1 1 calc R U . . .
C16 C 1.1702(2) 0.74822(18) 0.34873(11) 0.0365(5) Uani 1 1 d . . . . .
H16 H 1.155255 0.746712 0.298906 0.044 Uiso 1 1 calc R U . . .
C17 C 0.68727(18) 0.51257(16) 0.13975(10) 0.0252(4) Uani 1 1 d . . . . .
H17 H 0.605862 0.540160 0.171594 0.030 Uiso 1 1 calc R U . . .
C18 C 0.6617(2) 0.40426(17) 0.11296(11) 0.0319(5) Uani 1 1 d . . . . .
H18A H 0.616373 0.426297 0.064798 0.038 Uiso 1 1 calc R U . . .
H18B H 0.601174 0.363096 0.148139 0.038 Uiso 1 1 calc R U . . .
C19 C 0.70071(18) 0.61291(16) 0.07778(9) 0.0237(4) Uani 1 1 d . . . . .
C20 C 0.5806(2) 0.67528(17) 0.04168(10) 0.0305(4) Uani 1 1 d . . . . .
H20 H 0.493223 0.654342 0.055904 0.037 Uiso 1 1 calc R U . . .
C21 C 0.5868(2) 0.76751(18) -0.01472(11) 0.0349(5) Uani 1 1 d . . . . .
H21 H 0.504255 0.808357 -0.039714 0.042 Uiso 1 1 calc R U . . .
C22 C 0.7129(2) 0.80042(17) -0.03482(10) 0.0334(5) Uani 1 1 d . . . . .
H22 H 0.716911 0.864798 -0.072906 0.040 Uiso 1 1 calc R U . . .
C23 C 0.8331(2) 0.73923(17) 0.00077(10) 0.0328(5) Uani 1 1 d . . . . .
H23 H 0.919982 0.761459 -0.012951 0.039 Uiso 1 1 calc R U . . .
C24 C 0.82713(19) 0.64502(17) 0.05671(10) 0.0280(4) Uani 1 1 d . . . . .
H24 H 0.910291 0.602551 0.080536 0.034 Uiso 1 1 calc R U . . .
C25 C 0.0488(2) 0.96871(18) 0.10991(12) 0.0406(5) Uani 1 1 d . . . . .
H25 H 0.008991 1.046669 0.115893 0.049 Uiso 1 1 calc R U . . .
C26 C 0.1402(2) 0.94757(17) 0.05201(11) 0.0363(5) Uani 1 1 d . . . . .
H26 H 0.161332 1.011222 0.017457 0.044 Uiso 1 1 calc R U . . .
C27 C 0.20048(19) 0.83476(16) 0.04432(10) 0.0287(4) Uani 1 1 d . . . . .
H27 H 0.263683 0.820459 0.004751 0.034 Uiso 1 1 calc R U . . .
C28 C 0.16877(18) 0.74223(16) 0.09440(10) 0.0248(4) Uani 1 1 d . . . . .
C29 C 0.26252(18) 0.54078(16) 0.14092(9) 0.0250(4) Uani 1 1 d . . . . .
C30 C 0.24305(18) 0.43227(16) 0.13237(10) 0.0256(4) Uani 1 1 d . . . . .
H30 H 0.200778 0.423409 0.089522 0.031 Uiso 1 1 calc R U . . .
C31 C 0.28518(18) 0.33611(16) 0.18633(9) 0.0243(4) Uani 1 1 d . . . . .
H31 H 0.272074 0.261495 0.179842 0.029 Uiso 1 1 calc R U . . .
C32 C 0.34679(18) 0.34701(15) 0.25030(9) 0.0226(4) Uani 1 1 d . . . . .
C33 C 0.35417(19) 0.13685(16) 0.30208(10) 0.0262(4) Uani 1 1 d . . . . .
H33 H 0.252967 0.152650 0.289874 0.031 Uiso 1 1 calc R U . . .
C34 C 0.43759(19) 0.07080(16) 0.24569(10) 0.0268(4) Uani 1 1 d . . . . .
C35 C 0.3839(2) -0.01376(17) 0.21991(11) 0.0359(5) Uani 1 1 d . . . . .
H35 H 0.295023 -0.028601 0.237268 0.043 Uiso 1 1 calc R U . . .
C36 C 0.4581(3) -0.07678(18) 0.16919(12) 0.0442(6) Uani 1 1 d . . . . .
H36 H 0.420286 -0.134511 0.152217 0.053 Uiso 1 1 calc R U . . .
C37 C 0.5872(2) -0.05538(19) 0.14342(12) 0.0434(6) Uani 1 1 d . . . . .
H37 H 0.638557 -0.098587 0.108881 0.052 Uiso 1 1 calc R U . . .
C38 C 0.3462(2) 0.46598(19) 0.57173(11) 0.0377(5) Uani 1 1 d . . . . .
H38A H 0.397251 0.393863 0.600741 0.057 Uiso 1 1 calc R U . . .
H38B H 0.279718 0.509153 0.603481 0.057 Uiso 1 1 calc R U . . .
H38C H 0.412354 0.514399 0.549470 0.057 Uiso 1 1 calc R U . . .
C39 C 0.2682(2) 0.4361(2) 0.51272(11) 0.0376(5) Uani 1 1 d . . . . .
H39A H 0.204551 0.383813 0.534483 0.045 Uiso 1 1 calc R U . . .
H39B H 0.211845 0.508094 0.484868 0.045 Uiso 1 1 calc R U . . .
C40 C 0.32253(19) 0.32343(16) 0.41755(9) 0.0255(4) Uani 1 1 d . . . . .
C41 C 0.44147(19) 0.26416(16) 0.37228(9) 0.0250(4) Uani 1 1 d . . . . .
H41 H 0.517406 0.310193 0.364060 0.030 Uiso 1 1 calc R U . . .
C42 C 0.3721(2) 0.06794(17) 0.38053(10) 0.0328(5) Uani 1 1 d . . . . .
H42A H 0.398707 -0.017062 0.379956 0.039 Uiso 1 1 calc R U . . .
H42B H 0.283946 0.083503 0.409199 0.039 Uiso 1 1 calc R U . . .
C43 C 0.5671(2) 0.09179(17) 0.21911(10) 0.0316(4) Uani 1 1 d . . . . .
H43 H 0.605385 0.149445 0.235893 0.038 Uiso 1 1 calc R U . . .
C44 C 0.6411(2) 0.02883(18) 0.16804(11) 0.0387(5) Uani 1 1 d . . . . .
H44 H 0.729431 0.044051 0.150011 0.046 Uiso 1 1 calc R U . . .
C45 C 0.32268(18) 0.55404(16) 0.20350(10) 0.0253(4) Uani 1 1 d . . . . .
H45 H 0.335748 0.628998 0.209272 0.030 Uiso 1 1 calc R U . . .
C46 C 0.36401(18) 0.45848(16) 0.25784(10) 0.0247(4) Uani 1 1 d . . . . .
H46 H 0.404607 0.468663 0.300847 0.030 Uiso 1 1 calc R U . . .
C47 C 0.0160(2) 0.87589(18) 0.15880(11) 0.0366(5) Uani 1 1 d . . . . .
H47 H -0.047656 0.890331 0.198151 0.044 Uiso 1 1 calc R U . . .
C48 C 0.07464(19) 0.76205(16) 0.15130(10) 0.0287(4) Uani 1 1 d . . . . .
H48 H 0.050620 0.698355 0.184746 0.034 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 C4 1.8118(19) . ?
S1 C18 1.808(2) . ?
S2 C41 1.8129(18) . ?
S2 C42 1.808(2) . ?
O5 C3 1.199(2) . ?
O2 C28 1.382(2) . ?
O2 C29 1.397(2) . ?
O6 C39 1.463(2) . ?
O6 C40 1.333(2) . ?
O4 C40 1.206(2) . ?
O1 C2 1.473(2) . ?
O1 C3 1.336(2) . ?
N2 C4 1.441(2) . ?
N2 C5 1.390(2) . ?
N2 C17 1.467(2) . ?
O3 C8 1.397(2) . ?
O3 C9 1.386(2) . ?
N4 C32 1.398(2) . ?
N4 C33 1.466(2) . ?
N4 C41 1.445(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.472(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.525(3) . ?
C4 H4 1.0000 . ?
C5 C6 1.402(2) . ?
C5 C13 1.402(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(3) . ?
C8 C14 1.382(3) . ?
C9 C10 1.383(3) . ?
C9 C16 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(3) . ?
C12 H12 0.9500 . ?
C12 C15 1.382(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.384(3) . ?
C16 H16 0.9500 . ?
C17 H17 1.0000 . ?
C17 C18 1.530(3) . ?
C17 C19 1.523(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.388(3) . ?
C19 C24 1.384(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.385(3) . ?
C25 C47 1.378(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.375(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(3) . ?
C28 C48 1.383(3) . ?
C29 C30 1.378(3) . ?
C29 C45 1.381(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.402(2) . ?
C32 C46 1.400(3) . ?
C33 H33 1.0000 . ?
C33 C34 1.521(3) . ?
C33 C42 1.539(3) . ?
C34 C35 1.391(3) . ?
C34 C43 1.389(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(3) . ?
C37 H37 0.9500 . ?
C37 C44 1.377(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C39 1.503(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.523(3) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43 0.9500 . ?
C43 C44 1.392(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.384(3) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.382(3) . ?
C48 H48 0.9500 . ?

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
C18 S1 C4 89.38(9) . . ?
C42 S2 C41 88.87(9) . . ?
C28 O2 C29 119.18(14) . . ?
C40 O6 C39 116.38(14) . . ?
C3 O1 C2 117.06(16) . . ?
C4 N2 C17 115.97(15) . . ?
C5 N2 C4 121.07(14) . . ?
C5 N2 C17 121.42(14) . . ?
C9 O3 C8 118.42(15) . . ?
C32 N4 C33 121.23(15) . . ?
C32 N4 C41 119.51(15) . . ?
C41 N4 C33 115.91(14) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O1 C2 H2A 109.9 . . ?
O1 C2 H2B 109.9 . . ?
C1 C2 O1 109.08(19) . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
O5 C3 O1 125.13(18) . . ?
O5 C3 C4 124.49(17) . . ?
O1 C3 C4 110.37(16) . . ?
S1 C4 H4 109.9 . . ?
N2 C4 S1 105.15(12) . . ?
N2 C4 C3 113.03(15) . . ?
N2 C4 H4 109.9 . . ?
C3 C4 S1 108.99(13) . . ?
C3 C4 H4 109.9 . . ?
N2 C5 C6 121.59(16) . . ?
N2 C5 C13 121.03(16) . . ?
C6 C5 C13 117.35(17) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.11(17) . . ?
C7 C6 H6 119.4 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.27(17) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 O3 123.29(17) . . ?
C7 C8 C14 119.97(17) . . ?
C14 C8 O3 116.54(17) . . ?
C10 C9 O3 116.91(18) . . ?
C16 C9 O3 122.23(17) . . ?
C16 C9 C10 120.71(19) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.7(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C15 119.6(2) . . ?
C15 C12 H12 120.2 . . ?
C5 C13 H13 119.4 . . ?
C14 C13 C5 121.29(17) . . ?
C14 C13 H13 119.4 . . ?
C8 C14 C13 119.98(17) . . ?
C8 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C12 C15 H15 119.9 . . ?
C12 C15 C16 120.3(2) . . ?
C16 C15 H15 119.9 . . ?
C9 C16 C15 119.42(19) . . ?
C9 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N2 C17 H17 108.0 . . ?
N2 C17 C18 106.69(15) . . ?
N2 C17 C19 112.83(14) . . ?
C18 C17 H17 108.0 . . ?
C19 C17 H17 108.0 . . ?
C19 C17 C18 113.12(15) . . ?
S1 C18 H18A 110.7 . . ?
S1 C18 H18B 110.7 . . ?
C17 C18 S1 105.44(13) . . ?
C17 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C20 C19 C17 118.38(16) . . ?
C24 C19 C17 122.71(16) . . ?
C24 C19 C20 118.90(17) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.75(18) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.14(18) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.65(18) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.16(18) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.37(18) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 H25 120.2 . . ?
C47 C25 H25 120.2 . . ?
C47 C25 C26 119.54(19) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.25(19) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.76(18) . . ?
C28 C27 H27 120.1 . . ?
O2 C28 C27 116.33(16) . . ?
O2 C28 C48 123.01(16) . . ?
C48 C28 C27 120.56(17) . . ?
C30 C29 O2 116.82(16) . . ?
C30 C29 C45 120.11(17) . . ?
C45 C29 O2 122.85(16) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.94(17) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.14(17) . . ?
C32 C31 H31 119.4 . . ?
N4 C32 C31 120.79(16) . . ?
N4 C32 C46 121.47(16) . . ?
C46 C32 C31 117.68(16) . . ?
N4 C33 H33 108.4 . . ?
N4 C33 C34 112.54(15) . . ?
N4 C33 C42 106.25(15) . . ?
C34 C33 H33 108.4 . . ?
C34 C33 C42 112.81(15) . . ?
C42 C33 H33 108.4 . . ?
C35 C34 C33 119.49(17) . . ?
C43 C34 C33 121.96(17) . . ?
C43 C34 C35 118.55(18) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(2) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.1 . . ?
C44 C37 C36 119.7(2) . . ?
C44 C37 H37 120.1 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
O6 C39 C38 107.72(16) . . ?
O6 C39 H39A 110.2 . . ?
O6 C39 H39B 110.2 . . ?
C38 C39 H39A 110.2 . . ?
C38 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
O6 C40 C41 110.63(15) . . ?
O4 C40 O6 125.15(17) . . ?
O4 C40 C41 124.22(17) . . ?
S2 C41 H41 110.1 . . ?
N4 C41 S2 105.15(12) . . ?
N4 C41 C40 112.01(14) . . ?
N4 C41 H41 110.1 . . ?
C40 C41 S2 109.20(12) . . ?
C40 C41 H41 110.1 . . ?
S2 C42 H42A 110.5 . . ?
S2 C42 H42B 110.5 . . ?
C33 C42 S2 106.28(13) . . ?
C33 C42 H42A 110.5 . . ?
C33 C42 H42B 110.5 . . ?
H42A C42 H42B 108.7 . . ?
C34 C43 H43 119.8 . . ?
C34 C43 C44 120.37(19) . . ?
C44 C43 H43 119.8 . . ?
C37 C44 C43 120.5(2) . . ?
C37 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C29 C45 H45 119.9 . . ?
C29 C45 C46 120.22(17) . . ?
C46 C45 H45 119.9 . . ?
C32 C46 H46 119.5 . . ?
C45 C46 C32 120.91(17) . . ?
C45 C46 H46 119.5 . . ?
C25 C47 H47 119.6 . . ?
C25 C47 C48 120.84(19) . . ?
C48 C47 H47 119.6 . . ?
C28 C48 H48 120.5 . . ?
C47 C48 C28 119.01(18) . . ?
C47 C48 H48 120.5 . . ?

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
O5 C3 C4 S1 -101.9(2) . . . . ?
O5 C3 C4 N2 14.6(3) . . . . ?
O2 C28 C48 C47 -178.30(17) . . . . ?
O2 C29 C30 C31 174.16(15) . . . . ?
O2 C29 C45 C46 -174.33(16) . . . . ?
O6 C40 C41 S2 88.72(16) . . . . ?
O6 C40 C41 N4 -155.22(14) . . . . ?
O4 C40 C41 S2 -90.96(19) . . . . ?
O4 C40 C41 N4 25.1(3) . . . . ?
O1 C3 C4 S1 76.74(17) . . . . ?
O1 C3 C4 N2 -166.74(15) . . . . ?
N2 C5 C6 C7 177.57(17) . . . . ?
N2 C5 C13 C14 -177.29(16) . . . . ?
N2 C17 C18 S1 -30.76(16) . . . . ?
N2 C17 C19 C20 -164.97(16) . . . . ?
N2 C17 C19 C24 14.3(2) . . . . ?
O3 C8 C14 C13 -176.43(16) . . . . ?
O3 C9 C10 C11 -175.01(18) . . . . ?
O3 C9 C16 C15 175.87(18) . . . . ?
N4 C32 C46 C45 176.80(16) . . . . ?
N4 C33 C34 C35 -158.14(16) . . . . ?
N4 C33 C34 C43 22.2(2) . . . . ?
N4 C33 C42 S2 -28.72(17) . . . . ?
C2 O1 C3 O5 2.6(3) . . . . ?
C2 O1 C3 C4 -175.96(16) . . . . ?
C3 O1 C2 C1 -110.0(2) . . . . ?
C4 S1 C18 C17 38.17(13) . . . . ?
C4 N2 C5 C6 9.1(3) . . . . ?
C4 N2 C5 C13 -173.02(16) . . . . ?
C4 N2 C17 C18 5.0(2) . . . . ?
C4 N2 C17 C19 -119.78(17) . . . . ?
C5 N2 C4 S1 -171.06(13) . . . . ?
C5 N2 C4 C3 70.2(2) . . . . ?
C5 N2 C17 C18 -160.92(15) . . . . ?
C5 N2 C17 C19 74.3(2) . . . . ?
C5 C6 C7 C8 -0.8(3) . . . . ?
C5 C13 C14 C8 0.2(3) . . . . ?
C6 C5 C13 C14 0.7(3) . . . . ?
C6 C7 C8 O3 176.39(17) . . . . ?
C6 C7 C8 C14 1.6(3) . . . . ?
C7 C8 C14 C13 -1.3(3) . . . . ?
C8 O3 C9 C10 -139.69(18) . . . . ?
C8 O3 C9 C16 44.8(3) . . . . ?
C9 O3 C8 C7 36.8(3) . . . . ?
C9 O3 C8 C14 -148.24(17) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C10 C9 C16 C15 0.5(3) . . . . ?
C10 C11 C12 C15 0.3(3) . . . . ?
C11 C12 C15 C16 0.8(3) . . . . ?
C12 C15 C16 C9 -1.2(3) . . . . ?
C13 C5 C6 C7 -0.4(3) . . . . ?
C16 C9 C10 C11 0.6(3) . . . . ?
C17 N2 C4 S1 22.93(18) . . . . ?
C17 N2 C4 C3 -95.85(18) . . . . ?
C17 N2 C5 C6 174.33(16) . . . . ?
C17 N2 C5 C13 -7.8(2) . . . . ?
C17 C19 C20 C21 179.69(17) . . . . ?
C17 C19 C24 C23 -178.51(17) . . . . ?
C18 S1 C4 N2 -34.92(13) . . . . ?
C18 S1 C4 C3 86.53(13) . . . . ?
C18 C17 C19 C20 73.8(2) . . . . ?
C18 C17 C19 C24 -106.9(2) . . . . ?
C19 C17 C18 S1 93.88(15) . . . . ?
C19 C20 C21 C22 -1.4(3) . . . . ?
C20 C19 C24 C23 0.7(3) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C21 C22 C23 C24 -0.1(3) . . . . ?
C22 C23 C24 C19 -0.9(3) . . . . ?
C24 C19 C20 C21 0.4(3) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
C25 C47 C48 C28 0.9(3) . . . . ?
C26 C25 C47 C48 0.9(3) . . . . ?
C26 C27 C28 O2 177.86(16) . . . . ?
C26 C27 C28 C48 1.4(3) . . . . ?
C27 C28 C48 C47 -2.1(3) . . . . ?
C28 O2 C29 C30 142.65(17) . . . . ?
C28 O2 C29 C45 -42.7(2) . . . . ?
C29 O2 C28 C27 148.62(16) . . . . ?
C29 O2 C28 C48 -35.0(2) . . . . ?
C29 C30 C31 C32 0.5(3) . . . . ?
C29 C45 C46 C32 0.5(3) . . . . ?
C30 C29 C45 C46 0.1(3) . . . . ?
C30 C31 C32 N4 -177.31(16) . . . . ?
C30 C31 C32 C46 0.1(3) . . . . ?
C31 C32 C46 C45 -0.6(3) . . . . ?
C32 N4 C33 C34 78.5(2) . . . . ?
C32 N4 C33 C42 -157.55(16) . . . . ?
C32 N4 C41 S2 -174.52(13) . . . . ?
C32 N4 C41 C40 67.0(2) . . . . ?
C33 N4 C32 C31 -13.9(2) . . . . ?
C33 N4 C32 C46 168.71(16) . . . . ?
C33 N4 C41 S2 25.89(17) . . . . ?
C33 N4 C41 C40 -92.60(18) . . . . ?
C33 C34 C35 C36 -179.11(17) . . . . ?
C33 C34 C43 C44 179.37(17) . . . . ?
C34 C33 C42 S2 95.05(16) . . . . ?
C34 C35 C36 C37 -0.3(3) . . . . ?
C34 C43 C44 C37 -0.3(3) . . . . ?
C35 C34 C43 C44 -0.3(3) . . . . ?
C35 C36 C37 C44 -0.3(3) . . . . ?
C36 C37 C44 C43 0.6(3) . . . . ?
C39 O6 C40 O4 1.2(3) . . . . ?
C39 O6 C40 C41 -178.52(15) . . . . ?
C40 O6 C39 C38 166.74(16) . . . . ?
C41 S2 C42 C33 37.72(14) . . . . ?
C41 N4 C32 C31 -172.43(15) . . . . ?
C41 N4 C32 C46 10.2(2) . . . . ?
C41 N4 C33 C34 -122.27(16) . . . . ?
C41 N4 C33 C42 1.7(2) . . . . ?
C42 S2 C41 N4 -36.12(13) . . . . ?
C42 S2 C41 C40 84.25(14) . . . . ?
C42 C33 C34 C35 81.6(2) . . . . ?
C42 C33 C34 C43 -98.0(2) . . . . ?
C43 C34 C35 C36 0.5(3) . . . . ?
C45 C29 C30 C31 -0.6(3) . . . . ?
C47 C25 C26 C27 -1.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
