# Supplementary Information (SI) for Journal of Materials Chemistry C.
# 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_12345
_database_code_depnum_ccdc_archive 'CCDC 2045515'
loop_
_audit_author_name
_audit_author_address
'Yu Yan '
;Nanjing University of Posts and Telecommunications
China
;
_audit_update_record             
;
2020-11-20 deposited with the CCDC.	2025-02-27 downloaded from the CCDC.
;
_audit_creation_date             2020-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            P-BE
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H24 B N O4 S'
_chemical_formula_sum            'C24 H24 B N O4 S'
_chemical_formula_weight         433.31
_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'
B B 0.0013 0.0007 '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                   10.463(12)
_cell_length_b                   10.470(12)
_cell_length_c                   11.199(12)
_cell_angle_alpha                85.87(3)
_cell_angle_beta                 87.51(3)
_cell_angle_gamma                70.20(3)
_cell_volume                     1151(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8507
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.494
_cell_measurement_theta_min      2.069
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0601
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8507
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.494
_diffrn_reflns_theta_min         2.069
_diffrn_ambient_temperature      298.19
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2983
_reflns_number_total             4682
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.235
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.037
_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)+(0.0564P)²+0.4978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1476
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.059) H2(0.069) H3(0.07) H4(0.067) H5(0.056) H8(0.068)
 H9(0.085) H10(0.083) H11(0.067) H15(0.059) H16(0.062) H18(0.052) H21A(0.135)
 H21B(0.135) H21C(0.135) H22A(0.133) H22B(0.133) H22C(0.133) H23A(0.107)
 H23B(0.107) H23C(0.107) H24A(0.126) H24B(0.126) H24C(0.126)
 Fixed X: H1(0.629063) H2(0.698328) H3(0.923278) H4(1.081832) H5(1.014295)
 H8(0.830252) H9(0.820991) H10(0.757765) H11(0.710824) H15(0.679344)
 H16(0.541464) H18(0.540295) H21A(0.311343) H21B(0.163456) H21C(0.187848)
 H22A(0.10757) H22B(0.031837) H22C(0.119776) H23A(0.105606) H23B(0.097302)
 H23C(0.187268) H24A(0.409906) H24B(0.318487) H24C(0.442)
 Fixed Y: H1(0.413405) H2(0.402143) H3(0.374015) H4(0.353566) H5(0.364146)
 H8(0.150873) H9(-0.046931) H10(-0.05282) H11(0.142537) H15(0.640041)
 H16(0.84625) H18(0.673327) H21A(1.140591) H21B(1.232726) H21C(1.093342)
 H22A(0.960963) H22B(1.106552) H22C(0.990715) H23A(1.184027) H23B(1.306743)
 H23C(1.280862) H24A(1.254751) H24B(1.30717) H24C(1.170971)
 Fixed Z: H1(0.644115) H2(0.841916) H3(0.882067) H4(0.725664) H5(0.526595)
 H8(0.547344) H9(0.474736) H10(0.279076) H11(0.149973) H15(0.529216)
 H16(0.442019) H18(0.132101) H21A(-0.043348) H21B(-0.00967) H21C(-0.065908)
 H22A(0.094819) H22B(0.139396) H22C(0.22827) H23A(0.320635) H23B(0.228812)
 H23C(0.342347) H24A(0.228662) H24B(0.115991) H24C(0.113963)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
B1 B 0.4140(3) 0.9213(3) 0.2263(3) 0.0470(8) Uani 1 1 d . . . . .
C1 C 0.7189(3) 0.4020(3) 0.6599(2) 0.0494(7) Uani 1 1 d . . . . .
H1 H 0.629063 0.413405 0.644115 0.059 Uiso 1 1 calc R . . . .
C2 C 0.7609(3) 0.3951(3) 0.7791(2) 0.0571(8) Uani 1 1 d . . . . .
H2 H 0.698328 0.402143 0.841916 0.069 Uiso 1 1 calc R . . . .
C3 C 0.8967(3) 0.3777(3) 0.8034(3) 0.0583(8) Uani 1 1 d . . . . .
H3 H 0.923278 0.374015 0.882067 0.070 Uiso 1 1 calc R . . . .
C4 C 0.9919(3) 0.3658(3) 0.7093(3) 0.0562(8) Uani 1 1 d . . . . .
H4 H 1.081832 0.353566 0.725664 0.067 Uiso 1 1 calc R . . . .
C5 C 0.9513(3) 0.3723(3) 0.5892(2) 0.0466(7) Uani 1 1 d . . . . .
H5 H 1.014295 0.364146 0.526595 0.056 Uiso 1 1 calc R . . . .
C6 C 0.8144(3) 0.3913(2) 0.5654(2) 0.0385(6) Uani 1 1 d . . . . .
C7 C 0.7742(3) 0.2724(2) 0.3935(2) 0.0404(6) Uani 1 1 d . . . . .
C8 C 0.8057(3) 0.1510(3) 0.4685(3) 0.0568(8) Uani 1 1 d . . . . .
H8 H 0.830252 0.150873 0.547344 0.068 Uiso 1 1 calc R . . . .
C9 C 0.7999(4) 0.0317(3) 0.4244(3) 0.0707(10) Uani 1 1 d . . . . .
H9 H 0.820991 -0.046931 0.474736 0.085 Uiso 1 1 calc R . . . .
C10 C 0.7631(4) 0.0272(3) 0.3060(3) 0.0694(10) Uani 1 1 d . . . . .
H10 H 0.757765 -0.052820 0.279076 0.083 Uiso 1 1 calc R . . . .
C11 C 0.7345(3) 0.1443(3) 0.2288(3) 0.0561(8) Uani 1 1 d . . . . .
H11 H 0.710824 0.142537 0.149973 0.067 Uiso 1 1 calc R . . . .
C12 C 0.7418(3) 0.2655(3) 0.2717(2) 0.0427(7) Uani 1 1 d . . . . .
C13 C 0.6544(2) 0.5414(2) 0.2615(2) 0.0394(6) Uani 1 1 d . . . . .
C14 C 0.6943(2) 0.5267(2) 0.3840(2) 0.0388(6) Uani 1 1 d . . . . .
C15 C 0.6519(3) 0.6449(3) 0.4507(2) 0.0492(7) Uani 1 1 d . . . . .
H15 H 0.679344 0.640041 0.529216 0.059 Uiso 1 1 calc R . . . .
C16 C 0.5676(3) 0.7699(3) 0.3971(3) 0.0519(7) Uani 1 1 d . . . . .
H16 H 0.541464 0.846250 0.442019 0.062 Uiso 1 1 calc R . . . .
C17 C 0.5212(3) 0.7841(3) 0.2779(3) 0.0481(7) Uani 1 1 d . . . . .
C18 C 0.5673(3) 0.6675(3) 0.2109(2) 0.0431(7) Uani 1 1 d . . . . .
H18 H 0.540295 0.673327 0.132101 0.052 Uiso 1 1 calc R . . . .
C19 C 0.2768(3) 1.1473(3) 0.2124(3) 0.0520(8) Uani 1 1 d . . . . .
C20 C 0.2386(3) 1.0694(3) 0.1121(3) 0.0547(8) Uani 1 1 d . . . . .
C21 C 0.2239(5) 1.1407(4) -0.0134(3) 0.0898(14) Uani 1 1 d . . . . .
H21A H 0.311343 1.140591 -0.043348 0.135 Uiso 1 1 calc GR . . . .
H21B H 0.163456 1.232726 -0.009670 0.135 Uiso 1 1 calc GR . . . .
H21C H 0.187848 1.093342 -0.065908 0.135 Uiso 1 1 calc GR . . . .
C22 C 0.1124(4) 1.0280(4) 0.1470(4) 0.0884(12) Uani 1 1 d . . . . .
H22A H 0.107570 0.960963 0.094819 0.133 Uiso 1 1 calc GR . . . .
H22B H 0.031837 1.106552 0.139396 0.133 Uiso 1 1 calc GR . . . .
H22C H 0.119776 0.990715 0.228270 0.133 Uiso 1 1 calc GR . . . .
C23 C 0.1555(3) 1.2382(3) 0.2826(3) 0.0713(10) Uani 1 1 d . . . . .
H23A H 0.105606 1.184027 0.320635 0.107 Uiso 1 1 calc GR . . . .
H23B H 0.097302 1.306743 0.228812 0.107 Uiso 1 1 calc GR . . . .
H23C H 0.187268 1.280862 0.342347 0.107 Uiso 1 1 calc GR . . . .
C24 C 0.3708(4) 1.2278(3) 0.1630(4) 0.0838(12) Uani 1 1 d . . . . .
H24A H 0.409906 1.254751 0.228662 0.126 Uiso 1 1 calc GR . . . .
H24B H 0.318487 1.307170 0.115991 0.126 Uiso 1 1 calc GR . . . .
H24C H 0.442000 1.170971 0.113963 0.126 Uiso 1 1 calc GR . . . .
N1 N 0.7715(2) 0.3973(2) 0.43991(18) 0.0408(5) Uani 1 1 d . . . . .
O1 O 0.8588(2) 0.4051(2) 0.12562(19) 0.0657(6) Uani 1 1 d . . . . .
O2 O 0.6262(2) 0.4091(2) 0.07509(18) 0.0698(7) Uani 1 1 d . . . . .
O3 O 0.3585(2) 0.94104(19) 0.11227(18) 0.0594(6) Uani 1 1 d . . . . .
O4 O 0.3611(2) 1.0340(2) 0.29426(17) 0.0612(6) Uani 1 1 d . . . . .
S1 S 0.72305(7) 0.40574(7) 0.16698(6) 0.0460(2) 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
B1 C17 1.581(4) . ?
B1 O3 1.399(4) . ?
B1 O4 1.389(4) . ?
C1 C2 1.412(4) . ?
C1 C6 1.407(4) . ?
C2 C3 1.405(5) . ?
C3 C4 1.401(4) . ?
C4 C5 1.418(4) . ?
C5 C6 1.412(4) . ?
C6 N1 1.485(4) . ?
C7 C8 1.420(4) . ?
C7 C12 1.432(4) . ?
C7 N1 1.433(4) . ?
C8 C9 1.397(5) . ?
C9 C10 1.405(5) . ?
C10 C11 1.401(4) . ?
C11 C12 1.415(4) . ?
C12 S1 1.774(3) . ?
C13 C14 1.434(4) . ?
C13 C18 1.420(4) . ?
C13 S1 1.764(3) . ?
C14 C15 1.421(4) . ?
C14 N1 1.436(3) . ?
C15 C16 1.414(4) . ?
C16 C17 1.422(4) . ?
C17 C18 1.409(4) . ?
C19 C20 1.575(4) . ?
C19 C23 1.529(4) . ?
C19 C24 1.559(5) . ?
C19 O4 1.493(3) . ?
C20 C21 1.532(5) . ?
C20 C22 1.549(5) . ?
C20 O3 1.495(3) . ?
O1 S1 1.472(3) . ?
O2 S1 1.466(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 B1 C17 124.7(3) . . ?
O4 B1 C17 122.1(3) . . ?
O4 B1 O3 113.1(2) . . ?
C6 C1 C2 119.3(3) . . ?
C3 C2 C1 120.5(3) . . ?
C4 C3 C2 120.1(3) . . ?
C3 C4 C5 120.0(3) . . ?
C6 C5 C4 119.5(3) . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 N1 119.8(2) . . ?
C5 C6 N1 119.7(2) . . ?
C8 C7 C12 117.5(3) . . ?
C8 C7 N1 120.7(2) . . ?
C12 C7 N1 121.8(2) . . ?
C9 C8 C7 120.3(3) . . ?
C8 C9 C10 121.8(3) . . ?
C11 C10 C9 119.4(3) . . ?
C10 C11 C12 119.4(3) . . ?
C7 C12 S1 120.4(2) . . ?
C11 C12 C7 121.5(2) . . ?
C11 C12 S1 117.8(2) . . ?
C14 C13 S1 120.33(19) . . ?
C18 C13 C14 121.2(2) . . ?
C18 C13 S1 118.3(2) . . ?
C13 C14 N1 122.0(2) . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 N1 120.3(2) . . ?
C16 C15 C14 119.7(3) . . ?
C15 C16 C17 123.0(3) . . ?
C16 C17 B1 121.4(3) . . ?
C18 C17 B1 121.5(3) . . ?
C18 C17 C16 116.9(2) . . ?
C17 C18 C13 121.3(3) . . ?
C23 C19 C20 114.7(3) . . ?
C23 C19 C24 111.0(3) . . ?
C24 C19 C20 112.0(3) . . ?
O4 C19 C20 102.6(2) . . ?
O4 C19 C23 109.4(2) . . ?
O4 C19 C24 106.5(3) . . ?
C21 C20 C19 115.2(3) . . ?
C21 C20 C22 110.7(3) . . ?
C22 C20 C19 112.6(3) . . ?
O3 C20 C19 101.7(2) . . ?
O3 C20 C21 109.1(2) . . ?
O3 C20 C22 106.9(3) . . ?
C7 N1 C6 117.3(2) . . ?
C7 N1 C14 121.4(2) . . ?
C14 N1 C6 118.8(2) . . ?
B1 O3 C20 106.7(2) . . ?
B1 O4 C19 106.7(2) . . ?
C13 S1 C12 100.17(14) . . ?
O1 S1 C12 108.87(13) . . ?
O1 S1 C13 108.03(14) . . ?
O2 S1 C12 110.25(15) . . ?
O2 S1 C13 110.95(14) . . ?
O2 S1 O1 117.20(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
