# Supplementary Information (SI) for Catalysis Science & Technology.
# 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_shelx
_audit_block_doi                 10.5517/ccdc.csd.cc2kzcpm
_database_code_depnum_ccdc_archive 'CCDC 2382681'
loop_
_audit_author_name
_audit_author_address
'Ganesan Mani'
;Indian Institute of Technology Kharagpur, Kharagpur
India
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C11 H21 B O3 S'
_chemical_formula_weight         244.15

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'
B B 0.0013 0.0007 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.0315(18)
_cell_length_b                   6.5150(9)
_cell_length_c                   15.3340(19)
_cell_angle_alpha                90
_cell_angle_beta                 98.689(4)
_cell_angle_gamma                90
_cell_volume                     1286.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    11715
_cell_measurement_theta_min      2.687
_cell_measurement_theta_max      24.992

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_F_000             528
_exptl_transmission_factor_min   0.3314
_exptl_transmission_factor_max   0.7458
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.108
_exptl_absorpt_coefficient_mu    0.241
_shelx_estimated_absorpt_T_min   0.842
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3314
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine focused sealed tube'
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11715
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_av_R_equivalents  0.1306
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.687
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_full        24.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             2240
_reflns_number_gt                1500
_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       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ortep
_computing_publication_material  ciftab
_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)+(0.0186P)²+0.0602P] 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         2240
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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
S1 S 0.36373(7) 0.53096(11) 0.55979(5) 0.0257(3) Uani 1 1 d . . . . .
O1 O 0.37381(16) 0.2848(3) 0.39746(13) 0.0249(5) Uani 1 1 d . . . . .
O3 O 0.28538(16) 0.3568(3) 0.52448(12) 0.0242(5) Uani 1 1 d . . . . .
O2 O 0.50448(19) 0.0721(3) 0.38913(15) 0.0376(6) Uani 1 1 d . . . . .
C11 C 0.4219(3) 0.1094(5) 0.4118(2) 0.0284(8) Uani 1 1 d . . . . .
H11 H 0.389915 0.005238 0.441701 0.034 Uiso 1 1 calc R U . . .
C1 C 0.2156(2) 0.5143(4) 0.36839(19) 0.0230(8) Uani 1 1 d . . . . .
H1 H 0.263060 0.634343 0.382462 0.028 Uiso 1 1 calc R U . . .
C5 C 0.1872(3) 0.1331(4) 0.40204(19) 0.0247(8) Uani 1 1 d . . . . .
H5 H 0.217278 0.011465 0.436657 0.030 Uiso 1 1 calc R U . . .
C2 C 0.2089(3) 0.4655(4) 0.26918(19) 0.0275(8) Uani 1 1 d . . . . .
H2A H 0.172627 0.580034 0.234985 0.033 Uiso 1 1 calc R U . . .
H2B H 0.280202 0.458856 0.254435 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1791(3) 0.0813(4) 0.30292(19) 0.0280(8) Uani 1 1 d . . . . .
H4A H 0.245985 0.021969 0.292235 0.034 Uiso 1 1 calc R U . . .
H4B H 0.125167 -0.025469 0.288316 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2864(3) 0.7032(4) 0.6111(2) 0.0315(9) Uani 1 1 d . . . . .
H9A H 0.243930 0.785873 0.565919 0.047 Uiso 1 1 calc R U . . .
H9B H 0.331436 0.793703 0.651160 0.047 Uiso 1 1 calc R U . . .
H9C H 0.241125 0.625436 0.644552 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0834(3) 0.1860(4) 0.4319(2) 0.0322(9) Uani 1 1 d . . . . .
H6A H 0.094227 0.196598 0.497040 0.039 Uiso 1 1 calc R U . . .
H6B H 0.034250 0.071690 0.415183 0.039 Uiso 1 1 calc R U . . .
C10 C 0.4341(3) 0.4124(5) 0.6542(2) 0.0341(9) Uani 1 1 d . . . . .
H10A H 0.385594 0.362340 0.692434 0.051 Uiso 1 1 calc R U . . .
H10B H 0.481570 0.512312 0.686565 0.051 Uiso 1 1 calc R U . . .
H10C H 0.473994 0.296751 0.635957 0.051 Uiso 1 1 calc R U . . .
C8 C 0.1105(3) 0.5662(4) 0.3968(2) 0.0298(8) Uani 1 1 d . . . . .
H8A H 0.123243 0.618909 0.458075 0.036 Uiso 1 1 calc R U . . .
H8B H 0.077811 0.678067 0.358686 0.036 Uiso 1 1 calc R U . . .
C7 C 0.0334(3) 0.3869(4) 0.3929(2) 0.0327(8) Uani 1 1 d . . . . .
H7A H 0.002831 0.362775 0.330638 0.039 Uiso 1 1 calc R U . . .
H7B H -0.023653 0.425373 0.425598 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1526(3) 0.2642(4) 0.2396(2) 0.0312(9) Uani 1 1 d . . . . .
H3A H 0.169731 0.226172 0.181015 0.037 Uiso 1 1 calc R U . . .
H3B H 0.076787 0.288825 0.232659 0.037 Uiso 1 1 calc R U . . .
B1 B 0.2662(3) 0.3200(5) 0.4221(2) 0.0220(9) Uani 1 1 d . . . . .


_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 O3 1.567(2) . ?
S1 C9 1.770(3) . ?
S1 C10 1.770(3) . ?
O1 C11 1.306(3) . ?
O1 B1 1.523(4) . ?
O3 B1 1.570(4) . ?
O2 C11 1.204(4) . ?
C1 C8 1.537(4) . ?
C1 C2 1.544(4) . ?
C1 B1 1.597(4) . ?
C5 C6 1.532(5) . ?
C5 C4 1.545(4) . ?
C5 B1 1.595(4) . ?
C2 C3 1.537(4) . ?
C4 C3 1.543(4) . ?
C6 C7 1.542(4) . ?
C8 C7 1.536(4) . ?

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
O3 S1 C9 103.16(14) . . ?
O3 S1 C10 101.33(13) . . ?
C9 S1 C10 99.93(16) . . ?
C11 O1 B1 121.7(3) . . ?
S1 O3 B1 116.93(18) . . ?
O2 C11 O1 123.7(3) . . ?
C8 C1 C2 113.9(3) . . ?
C8 C1 B1 110.1(3) . . ?
C2 C1 B1 107.6(2) . . ?
C6 C5 C4 114.2(3) . . ?
C6 C5 B1 110.2(3) . . ?
C4 C5 B1 107.6(3) . . ?
C3 C2 C1 114.8(2) . . ?
C3 C4 C5 115.2(2) . . ?
C5 C6 C7 114.5(3) . . ?
C7 C8 C1 115.3(3) . . ?
C8 C7 C6 113.3(3) . . ?
C2 C3 C4 115.0(2) . . ?
O1 B1 O3 104.9(2) . . ?
O1 B1 C5 115.4(3) . . ?
O3 B1 C5 108.1(2) . . ?
O1 B1 C1 108.4(3) . . ?
O3 B1 C1 112.6(2) . . ?
C5 B1 C1 107.5(3) . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.066



