# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1980885'
loop_
_audit_author_name
_audit_author_address
'Sikun Zhang'
;XJTU
China
;
_audit_update_record             
;
2020-01-30 deposited with the CCDC.	2021-02-09 downloaded from the CCDC.
;
_audit_creation_date             2019-05-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C32 H22 B N S2)'
_chemical_formula_sum            'C4 H2.75 B0.12 N0.12 S0.25'
_chemical_formula_weight         61.93
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.881(3)
_cell_length_b                   10.825(2)
_cell_length_c                   16.729(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.789(3)
_cell_angle_gamma                90
_cell_volume                     2496.1(9)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    9749
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.549
_cell_measurement_theta_min      2.393
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.236
_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            colourless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_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  0.0282
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26172
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.549
_diffrn_reflns_theta_min         1.805
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, ω-scans'
_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                4398
_reflns_number_total             5185
_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 v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+1.2413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0840
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C7(H7), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.33250(3) 0.06807(3) 0.01449(2) 0.02234(9) Uani 1 1 d . . . . .
S2 S 0.43656(3) 0.21246(4) 0.18955(2) 0.02824(10) Uani 1 1 d . . . . .
N1 N 0.59607(8) 0.32223(11) 0.02419(7) 0.0216(3) Uani 1 1 d . . . . .
C1 C 0.52602(12) 0.31432(15) 0.22834(10) 0.0289(3) Uani 1 1 d . . . . .
H1 H 0.5349 0.3389 0.2820 0.035 Uiso 1 1 calc R . . . .
C2 C 0.58197(11) 0.35471(14) 0.17247(9) 0.0258(3) Uani 1 1 d . . . . .
H2 H 0.6330 0.4102 0.1833 0.031 Uiso 1 1 calc R . . . .
C3 C 0.55324(10) 0.30196(13) 0.09468(9) 0.0217(3) Uani 1 1 d . . . . .
C4 C 0.47439(10) 0.22297(13) 0.09483(9) 0.0219(3) Uani 1 1 d . . . . .
C5 C 0.43470(10) 0.16123(13) 0.02386(9) 0.0206(3) Uani 1 1 d . . . . .
C6 C 0.47479(10) 0.17485(13) -0.04840(9) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.41874(10) 0.10673(13) -0.11133(9) 0.0226(3) Uani 1 1 d . . . . .
H7 H 0.4350 0.1036 -0.1637 0.027 Uiso 1 1 calc R . . . .
C8 C 0.33993(10) 0.04695(13) -0.08850(9) 0.0222(3) Uani 1 1 d . . . . .
C9 C 0.26449(11) -0.02514(13) -0.13716(9) 0.0231(3) Uani 1 1 d . . . . .
C10 C 0.16917(11) -0.02782(14) -0.11727(10) 0.0280(3) Uani 1 1 d . . . . .
H10 H 0.1537 0.0158 -0.0726 0.034 Uiso 1 1 calc R . . . .
C11 C 0.09769(12) -0.09493(15) -0.16346(11) 0.0335(4) Uani 1 1 d . . . . .
H11 H 0.0346 -0.0955 -0.1499 0.040 Uiso 1 1 calc R . . . .
C12 C 0.11996(13) -0.16081(16) -0.22948(11) 0.0361(4) Uani 1 1 d . . . . .
H12 H 0.0721 -0.2060 -0.2602 0.043 Uiso 1 1 calc R . . . .
C13 C 0.21418(13) -0.15942(16) -0.24992(10) 0.0359(4) Uani 1 1 d . . . . .
H13 H 0.2292 -0.2040 -0.2943 0.043 Uiso 1 1 calc R . . . .
C14 C 0.28608(12) -0.09166(15) -0.20428(9) 0.0293(3) Uani 1 1 d . . . . .
H14 H 0.3488 -0.0907 -0.2186 0.035 Uiso 1 1 calc R . . . .
C15 C 0.60869(10) 0.28744(14) -0.13106(9) 0.0234(3) Uani 1 1 d . . . . .
C16 C 0.63070(11) 0.18924(16) -0.18085(10) 0.0292(3) Uani 1 1 d . . . . .
H16 H 0.6234 0.1085 -0.1635 0.035 Uiso 1 1 calc R . . . .
C17 C 0.66318(12) 0.20953(18) -0.25536(10) 0.0360(4) Uani 1 1 d . . . . .
H17 H 0.6782 0.1429 -0.2867 0.043 Uiso 1 1 calc R . . . .
C18 C 0.67317(12) 0.32930(19) -0.28283(10) 0.0374(4) Uani 1 1 d . . . . .
H18 H 0.6945 0.3431 -0.3327 0.045 Uiso 1 1 calc R . . . .
C19 C 0.65130(11) 0.42784(17) -0.23575(10) 0.0337(4) Uani 1 1 d . . . . .
H19 H 0.6575 0.5082 -0.2542 0.040 Uiso 1 1 calc R . . . .
C20 C 0.62000(11) 0.40735(15) -0.16062(10) 0.0279(3) Uani 1 1 d . . . . .
H20 H 0.6063 0.4747 -0.1294 0.034 Uiso 1 1 calc R . . . .
C21 C 0.68106(10) 0.40205(13) 0.03431(8) 0.0210(3) Uani 1 1 d . . . . .
C22 C 0.67115(11) 0.52955(14) 0.03025(9) 0.0265(3) Uani 1 1 d . . . . .
H22 H 0.6099 0.5651 0.0205 0.032 Uiso 1 1 calc R . . . .
C23 C 0.75337(11) 0.60376(14) 0.04088(9) 0.0264(3) Uani 1 1 d . . . . .
H23 H 0.7465 0.6891 0.0378 0.032 Uiso 1 1 calc R . . . .
C24 C 0.84640(10) 0.55260(13) 0.05621(8) 0.0215(3) Uani 1 1 d . . . . .
C25 C 0.85398(11) 0.42429(14) 0.06199(9) 0.0246(3) Uani 1 1 d . . . . .
H25 H 0.9149 0.3882 0.0732 0.030 Uiso 1 1 calc R . . . .
C26 C 0.77212(11) 0.34946(14) 0.05134(9) 0.0245(3) Uani 1 1 d . . . . .
H26 H 0.7785 0.2641 0.0556 0.029 Uiso 1 1 calc R . . . .
C27 C 0.93439(11) 0.63258(14) 0.06587(9) 0.0235(3) Uani 1 1 d . . . . .
C28 C 0.93558(12) 0.74573(15) 0.02593(10) 0.0307(4) Uani 1 1 d . . . . .
H28 H 0.8810 0.7711 -0.0076 0.037 Uiso 1 1 calc R . . . .
C29 C 1.01746(13) 0.82114(16) 0.03563(12) 0.0387(4) Uani 1 1 d . . . . .
H29 H 1.0167 0.8965 0.0089 0.046 Uiso 1 1 calc R . . . .
C30 C 1.09988(12) 0.78510(17) 0.08468(11) 0.0381(4) Uani 1 1 d . . . . .
H30 H 1.1541 0.8362 0.0915 0.046 Uiso 1 1 calc R . . . .
C31 C 1.10074(12) 0.67235(18) 0.12336(10) 0.0354(4) Uani 1 1 d . . . . .
H31 H 1.1565 0.6465 0.1554 0.043 Uiso 1 1 calc R . . . .
C32 C 1.01898(11) 0.59703(15) 0.11485(9) 0.0281(3) Uani 1 1 d . . . . .
H32 H 1.0204 0.5220 0.1420 0.034 Uiso 1 1 calc R . . . .
B1 B 0.56260(12) 0.26169(15) -0.05063(10) 0.0223(3) 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 C5 1.7326(14) . ?
S1 C8 1.7531(15) . ?
S2 C1 1.7287(16) . ?
S2 C4 1.7310(15) . ?
N1 C3 1.3992(19) . ?
N1 C21 1.4559(18) . ?
N1 B1 1.440(2) . ?
C1 C2 1.356(2) . ?
C2 C3 1.434(2) . ?
C3 C4 1.389(2) . ?
C4 C5 1.416(2) . ?
C5 C6 1.397(2) . ?
C6 C7 1.437(2) . ?
C6 B1 1.543(2) . ?
C7 C8 1.364(2) . ?
C8 C9 1.472(2) . ?
C9 C10 1.402(2) . ?
C9 C14 1.396(2) . ?
C10 C11 1.389(2) . ?
C11 C12 1.380(3) . ?
C12 C13 1.391(3) . ?
C13 C14 1.392(2) . ?
C15 C16 1.406(2) . ?
C15 C20 1.404(2) . ?
C15 B1 1.581(2) . ?
C16 C17 1.392(2) . ?
C17 C18 1.388(3) . ?
C18 C19 1.381(3) . ?
C19 C20 1.395(2) . ?
C21 C22 1.388(2) . ?
C21 C26 1.385(2) . ?
C22 C23 1.390(2) . ?
C23 C24 1.401(2) . ?
C24 C25 1.395(2) . ?
C24 C27 1.490(2) . ?
C25 C26 1.390(2) . ?
C27 C28 1.396(2) . ?
C27 C32 1.404(2) . ?
C28 C29 1.393(2) . ?
C29 C30 1.383(3) . ?
C30 C31 1.381(3) . ?
C31 C32 1.391(2) . ?

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
C5 S1 C8 91.27(7) . . ?
C1 S2 C4 91.12(7) . . ?
C3 N1 C21 114.47(12) . . ?
C3 N1 B1 122.38(12) . . ?
B1 N1 C21 123.00(12) . . ?
C2 C1 S2 113.04(12) . . ?
C1 C2 C3 112.12(14) . . ?
N1 C3 C2 127.02(13) . . ?
C4 C3 N1 120.76(13) . . ?
C4 C3 C2 112.22(13) . . ?
C3 C4 S2 111.49(11) . . ?
C3 C4 C5 121.16(13) . . ?
C5 C4 S2 127.34(11) . . ?
C4 C5 S1 125.72(11) . . ?
C6 C5 S1 112.88(11) . . ?
C6 C5 C4 121.36(13) . . ?
C5 C6 C7 110.08(13) . . ?
C5 C6 B1 118.80(13) . . ?
C7 C6 B1 130.98(13) . . ?
C8 C7 C6 114.91(13) . . ?
C7 C8 S1 110.83(11) . . ?
C7 C8 C9 129.68(14) . . ?
C9 C8 S1 119.47(11) . . ?
C10 C9 C8 120.62(14) . . ?
C14 C9 C8 120.79(14) . . ?
C14 C9 C10 118.59(14) . . ?
C11 C10 C9 120.73(15) . . ?
C12 C11 C10 120.19(16) . . ?
C11 C12 C13 119.83(15) . . ?
C12 C13 C14 120.34(16) . . ?
C13 C14 C9 120.32(15) . . ?
C16 C15 B1 120.58(14) . . ?
C20 C15 C16 116.68(14) . . ?
C20 C15 B1 122.40(14) . . ?
C17 C16 C15 121.81(16) . . ?
C18 C17 C16 119.96(16) . . ?
C19 C18 C17 119.69(15) . . ?
C18 C19 C20 120.26(16) . . ?
C19 C20 C15 121.58(15) . . ?
C22 C21 N1 120.68(13) . . ?
C26 C21 N1 119.17(13) . . ?
C26 C21 C22 120.10(13) . . ?
C21 C22 C23 119.57(14) . . ?
C22 C23 C24 121.35(14) . . ?
C23 C24 C27 121.08(13) . . ?
C25 C24 C23 117.82(13) . . ?
C25 C24 C27 121.11(13) . . ?
C26 C25 C24 121.16(14) . . ?
C21 C26 C25 119.96(14) . . ?
C28 C27 C24 120.91(14) . . ?
C28 C27 C32 117.61(14) . . ?
C32 C27 C24 121.49(14) . . ?
C29 C28 C27 120.93(16) . . ?
C30 C29 C28 120.67(17) . . ?
C31 C30 C29 119.22(15) . . ?
C30 C31 C32 120.55(16) . . ?
C31 C32 C27 121.01(16) . . ?
N1 B1 C6 115.50(13) . . ?
N1 B1 C15 122.54(13) . . ?
C6 B1 C15 121.88(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
