# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

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

data_mo_SBS_02_96_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2306377'
loop_
_audit_author_name
_audit_author_address
'Naveen Joseph Roy'
;IISER Pune
India
;
_audit_update_record             
;
2023-11-07 deposited with the CCDC.	2024-05-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        SBS-02-096
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H35 N3 O4 S'
_chemical_formula_weight         509.65

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'

_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                   7.914(6)
_cell_length_b                   12.745(10)
_cell_length_c                   13.674(11)
_cell_angle_alpha                75.055(16)
_cell_angle_beta                 78.771(16)
_cell_angle_gamma                84.956(16)
_cell_volume                     1306.0(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    737
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      23.89

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.455
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.117
_exptl_absorpt_coefficient_mu    0.163
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5772
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus X-ray (I\^I1/4S) source'
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6030
_diffrn_reflns_av_unetI/netI     0.4896
_diffrn_reflns_av_R_equivalents  0.1262
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.544
_diffrn_reflns_theta_max         29.129
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.718
_diffrn_measured_fraction_theta_full 0.693
_diffrn_reflns_Laue_measured_fraction_max 0.718
_diffrn_reflns_Laue_measured_fraction_full 0.693
_diffrn_reflns_point_group_measured_fraction_max 0.718
_diffrn_reflns_point_group_measured_fraction_full 0.693
_reflns_number_total             5057
_reflns_number_gt                1631
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0573P)²+6.1969P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5057
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3878
_refine_ls_R_factor_gt           0.1692
_refine_ls_wR_factor_ref         0.3070
_refine_ls_wR_factor_gt          0.2231
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
S001 S 0.5598(3) 0.5932(2) 0.70319(19) 0.0273(7) Uani 1 1 d . . . . .
O002 O 0.9241(7) 0.5876(5) 0.3289(4) 0.0230(17) Uani 1 1 d . . . . .
O003 O 0.6949(8) 0.6231(5) 0.4448(5) 0.0289(19) Uani 1 1 d . . . . .
O004 O 0.4818(7) 0.4909(5) 0.6972(4) 0.0232(17) Uani 1 1 d . . . . .
O005 O 0.5777(7) 0.0719(5) 0.8740(5) 0.0261(18) Uani 1 1 d . . . . .
N006 N 0.7243(9) 0.3983(6) 0.5576(5) 0.021(2) Uani 1 1 d . . . . .
H006 H 0.641800 0.430960 0.590732 0.025 Uiso 1 1 calc R U . . .
N007 N 0.5798(9) 0.2351(6) 0.7520(5) 0.022(2) Uani 1 1 d . . . . .
H007 H 0.533192 0.299621 0.740120 0.026 Uiso 1 1 calc R U . . .
N008 N 0.3570(9) 0.1547(6) 1.0183(5) 0.021(2) Uani 1 1 d . . . . .
H008 H 0.379133 0.086064 1.038420 0.025 Uiso 1 1 calc R U . . .
C009 C 0.2568(11) 0.2178(7) 1.0771(7) 0.021(2) Uani 1 1 d . . . . .
C00A C 0.1660(11) 0.1882(7) 1.1779(6) 0.019(2) Uani 1 1 d . . . . .
H00A H 0.169128 0.116792 1.217072 0.023 Uiso 1 1 calc R U . . .
C00B C 0.7704(11) 0.2913(8) 0.5867(7) 0.021(2) Uani 1 1 d . . . . .
C00C C 0.4159(11) 0.2190(7) 0.9221(7) 0.020(2) Uani 1 1 d . . . . .
C00D C 0.8073(12) 0.5603(7) 0.4167(7) 0.025(3) Uani 1 1 d . . . . .
C00E C 1.0564(11) 0.8054(7) 0.0911(7) 0.024(2) Uani 1 1 d . . . . .
H00B H 1.104666 0.854607 0.120950 0.029 Uiso 1 1 calc R U . . .
H00C H 0.941858 0.833615 0.080239 0.029 Uiso 1 1 calc R U . . .
C00F C 1.1690(11) 0.8022(7) -0.0127(6) 0.018(2) Uani 1 1 d . . . . .
H00D H 1.283815 0.774666 -0.001798 0.022 Uiso 1 1 calc R U . . .
H00E H 1.121433 0.752241 -0.042041 0.022 Uiso 1 1 calc R U . . .
C00G C 0.4673(12) 0.6129(7) 0.8273(7) 0.028(3) Uani 1 1 d . . . . .
H00F H 0.496662 0.682697 0.831961 0.042 Uiso 1 1 calc R U . . .
H00G H 0.511184 0.557035 0.879087 0.042 Uiso 1 1 calc R U . . .
H00H H 0.344176 0.609501 0.837549 0.042 Uiso 1 1 calc R U . . .
C00H C 0.9110(11) 0.2704(7) 0.5097(7) 0.022(2) Uani 1 1 d . . . . .
C00I C 0.9828(11) 0.1648(7) 0.5170(7) 0.026(3) Uani 1 1 d . . . . .
H00I H 1.076252 0.150162 0.468832 0.031 Uiso 1 1 calc R U . . .
C00J C 0.2512(12) 0.3234(8) 1.0157(7) 0.025(3) Uani 1 1 d . . . . .
C00K C 0.8290(12) 0.4468(7) 0.4673(7) 0.022(2) Uani 1 1 d . . . . .
C00L C 1.0426(12) 0.6947(7) 0.1658(7) 0.026(3) Uani 1 1 d . . . . .
H00J H 1.155911 0.669542 0.181419 0.031 Uiso 1 1 calc R U . . .
H00K H 1.005042 0.643870 0.133137 0.031 Uiso 1 1 calc R U . . .
C00M C 0.7039(11) 0.2075(7) 0.6705(6) 0.020(2) Uani 1 1 d . . . . .
C00N C 0.0724(11) 0.2684(8) 1.2166(7) 0.025(3) Uani 1 1 d . . . . .
H00N H 0.010343 0.251338 1.283379 0.031 Uiso 1 1 calc R U . . .
C00O C 0.5291(11) 0.1688(8) 0.8463(7) 0.020(2) Uani 1 1 d . . . . .
C00P C 0.9184(12) 0.6944(7) 0.2653(7) 0.026(3) Uani 1 1 d . . . . .
H00L H 0.952409 0.745820 0.298597 0.031 Uiso 1 1 calc R U . . .
H00M H 0.802580 0.714738 0.251814 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.3526(11) 0.3239(7) 0.9172(7) 0.024(2) Uani 1 1 d . . . . .
H00Q H 0.371952 0.383390 0.860837 0.029 Uiso 1 1 calc R U . . .
C00R C 1.2867(11) 0.9127(7) -0.1954(7) 0.024(2) Uani 1 1 d . . . . .
H00O H 1.405840 0.892326 -0.189214 0.029 Uiso 1 1 calc R U . . .
H00P H 1.242930 0.858288 -0.221198 0.029 Uiso 1 1 calc R U . . .
C00S C 0.1571(11) 0.4047(8) 1.0588(7) 0.023(2) Uani 1 1 d . . . . .
H00S H 0.155459 0.476573 1.020804 0.028 Uiso 1 1 calc R U . . .
C00T C 0.9467(12) 0.3719(8) 0.4376(7) 0.025(3) Uani 1 1 d . . . . .
H00T H 1.034794 0.384659 0.380426 0.030 Uiso 1 1 calc R U . . .
C00U C 0.0682(12) 0.3761(8) 1.1572(7) 0.027(3) Uani 1 1 d . . . . .
H00U H 0.003590 0.429072 1.185605 0.032 Uiso 1 1 calc R U . . .
C00V C 0.7760(11) 0.1042(7) 0.6731(6) 0.023(3) Uani 1 1 d . . . . .
H00V H 0.733454 0.046589 0.727074 0.028 Uiso 1 1 calc R U . . .
C00W C 1.1819(11) 0.9133(7) -0.0888(6) 0.023(2) Uani 1 1 d . . . . .
H00R H 1.233920 0.962100 -0.060309 0.028 Uiso 1 1 calc R U . . .
H00W H 1.066312 0.942158 -0.096581 0.028 Uiso 1 1 calc R U . . .
C00X C 0.4469(13) 0.7027(7) 0.6299(7) 0.033(3) Uani 1 1 d . . . . .
H00X H 0.475233 0.769969 0.640937 0.049 Uiso 1 1 calc R U . . .
H00Y H 0.325088 0.693256 0.651029 0.049 Uiso 1 1 calc R U . . .
H00Z H 0.479484 0.703991 0.558239 0.049 Uiso 1 1 calc R U . . .
C00Y C 0.9107(12) 0.0843(8) 0.5971(7) 0.031(3) Uani 1 1 d . . . . .
H010 H 0.953275 0.013233 0.601208 0.037 Uiso 1 1 calc R U . . .
C00Z C 1.2795(12) 1.0229(8) -0.2727(7) 0.027(3) Uani 1 1 d . . . . .
H011 H 1.333897 1.075592 -0.250241 0.033 Uiso 1 1 calc R U . . .
H012 H 1.159753 1.046653 -0.273366 0.033 Uiso 1 1 calc R U . . .
C010 C 1.3689(12) 1.0208(8) -0.3832(7) 0.037(3) Uani 1 1 d . . . . .
H01A H 1.354653 1.091010 -0.428577 0.056 Uiso 1 1 calc R U . . .
H01B H 1.318018 0.967286 -0.405348 0.056 Uiso 1 1 calc R U . . .
H01C H 1.489476 1.002857 -0.384271 0.056 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
S001 O004 1.518(6) . ?
S001 C00X 1.777(10) . ?
S001 C00G 1.784(8) . ?
O002 C00D 1.352(9) . ?
O002 C00P 1.416(10) . ?
O003 C00D 1.217(10) . ?
O005 C00O 1.245(10) . ?
N006 C00B 1.356(11) . ?
N006 C00K 1.376(10) . ?
N007 C00O 1.354(10) . ?
N007 C00M 1.431(10) . ?
N008 C00C 1.375(10) . ?
N008 C009 1.377(10) . ?
C009 C00J 1.392(12) . ?
C009 C00A 1.397(11) . ?
C00A C00N 1.366(11) . ?
C00B C00M 1.401(12) . ?
C00B C00H 1.433(11) . ?
C00C C00Q 1.375(12) . ?
C00C C00O 1.472(11) . ?
C00D C00K 1.444(12) . ?
C00E C00L 1.512(11) . ?
C00E C00F 1.530(10) . ?
C00F C00W 1.525(11) . ?
C00H C00I 1.400(12) . ?
C00H C00T 1.424(12) . ?
C00I C00Y 1.363(12) . ?
C00J C00S 1.408(11) . ?
C00J C00Q 1.426(11) . ?
C00K C00T 1.356(11) . ?
C00L C00P 1.516(10) . ?
C00M C00V 1.382(12) . ?
C00N C00U 1.404(12) . ?
C00R C00Z 1.528(12) . ?
C00R C00W 1.532(11) . ?
C00S C00U 1.365(11) . ?
C00V C00Y 1.392(11) . ?
C00Z C010 1.544(12) . ?

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
O004 S001 C00X 105.4(5) . . ?
O004 S001 C00G 105.2(4) . . ?
C00X S001 C00G 97.5(4) . . ?
C00D O002 C00P 119.4(6) . . ?
C00B N006 C00K 110.0(6) . . ?
C00O N007 C00M 125.9(8) . . ?
C00C N008 C009 109.1(7) . . ?
N008 C009 C00J 107.3(7) . . ?
N008 C009 C00A 129.8(8) . . ?
C00J C009 C00A 122.8(8) . . ?
C00N C00A C009 117.2(8) . . ?
N006 C00B C00M 132.2(7) . . ?
N006 C00B C00H 106.9(8) . . ?
C00M C00B C00H 120.9(9) . . ?
N008 C00C C00Q 109.3(6) . . ?
N008 C00C C00O 118.6(8) . . ?
C00Q C00C C00O 132.2(8) . . ?
O003 C00D O002 123.3(8) . . ?
O003 C00D C00K 125.8(7) . . ?
O002 C00D C00K 110.8(7) . . ?
C00L C00E C00F 112.5(7) . . ?
C00W C00F C00E 112.8(7) . . ?
C00I C00H C00T 133.7(8) . . ?
C00I C00H C00B 120.1(8) . . ?
C00T C00H C00B 106.3(8) . . ?
C00Y C00I C00H 117.6(8) . . ?
C009 C00J C00S 118.5(8) . . ?
C009 C00J C00Q 108.0(8) . . ?
C00S C00J C00Q 133.5(8) . . ?
C00T C00K N006 109.2(7) . . ?
C00T C00K C00D 128.5(8) . . ?
N006 C00K C00D 122.3(7) . . ?
C00E C00L C00P 113.2(7) . . ?
C00V C00M C00B 117.0(7) . . ?
C00V C00M N007 124.1(8) . . ?
C00B C00M N007 118.5(8) . . ?
C00A C00N C00U 121.2(8) . . ?
O005 C00O N007 125.0(7) . . ?
O005 C00O C00C 118.7(8) . . ?
N007 C00O C00C 116.2(8) . . ?
O002 C00P C00L 107.0(7) . . ?
C00C C00Q C00J 106.3(7) . . ?
C00Z C00R C00W 112.7(7) . . ?
C00U C00S C00J 118.9(8) . . ?
C00K C00T C00H 107.6(7) . . ?
C00S C00U C00N 121.3(8) . . ?
C00M C00V C00Y 121.7(9) . . ?
C00F C00W C00R 114.5(7) . . ?
C00I C00Y C00V 122.6(10) . . ?
C00R C00Z C010 113.4(8) . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.084


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
