# Supplementary Information (SI) for Materials Horizons.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_exp_112
_database_code_depnum_ccdc_archive 'CCDC 2372480'
loop_
_audit_author_name
_audit_author_address
'Kazuo Takimiya'
;RIKEN
Japan
;
_audit_update_record             
;
2026-01-03 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2025-12-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 B O2 S2'
_chemical_formula_sum            'C28 H23 B O2 S2'
_chemical_formula_weight         466.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C96 H56 O4 S8 B1 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   25.0771(19)
_cell_length_b                   7.6507(4)
_cell_length_c                   12.2423(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.709(5)
_cell_angle_gamma                90
_cell_volume                     2343.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5139
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.8860
_cell_measurement_theta_min      3.4930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13628
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.256
_diffrn_reflns_theta_min         3.532
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -36.00  10.00   0.50   31.33    --   41.05 -19.00 -30.00   92
  2  ω    -32.00  15.00   0.50   31.33    --   41.05 -86.00 -27.00   94
  3  ω    -33.00  13.00   0.50   31.33    --   41.05 -19.00-120.00   92
  4  ω     36.00 137.00   0.50  125.31    --  105.51 -86.00 -27.00  202
  5  ω     78.00 105.00   0.50  125.31    --  105.51 -94.00-180.00   54
  6  ω     81.00 109.00   0.50  125.31    --  105.51-125.00-180.00   56
  7  ω     38.00  68.00   0.50  125.31    --  105.51 -61.00-180.00   60
  8  ω     38.00  64.00   0.50  125.31    --  105.51 -61.00-150.00   52
  9  ω     37.00  68.00   0.50  125.31    --  105.51 -94.00-180.00   62
 10  ω     33.00  71.00   0.50  125.31    --  105.51-125.00-180.00   76
 11  ω     32.00  70.00   0.50  125.31    --  105.51 -61.00 -90.00   76
 12  ω     34.00  70.00   0.50  125.31    --  105.51 -61.00   0.00   72
 13  ω     39.00  70.00   0.50  125.31    --  105.51 -61.00  30.00   62
 14  ω     33.00  71.00   0.50  125.31    --  105.51 -61.00  90.00   76
 15  ω     32.00  65.00   0.50  125.31    --  105.51 -61.00 120.00   66
 16  ω     90.00 127.00   0.50  125.31    --  105.51  30.00  30.00   74
 17  ω    129.00 167.00   0.50  125.31    --  105.51  30.00  30.00   76
 18  ω    126.00 151.00   0.50  125.31    --  105.51  86.00  91.00   50
 19  ω     50.00  80.00   0.50   31.33    --   41.05  57.00 120.00   60
 20  ω    -38.00  12.00   0.50   31.33    --   41.05 -19.00   0.00  100
 21  ω    -74.00  26.00   0.50   31.33    --  -41.05  86.00  91.00  200
 22  ω    -80.00 -55.00   0.50  125.31    -- -100.00  86.00  91.00   50
 23  ω    -51.00 -26.00   0.50  125.31    -- -100.00  45.00  30.00   50
 24  ω    -73.00 -27.00   0.50  125.31    -- -100.00  61.00 -60.00   92
 25  ω    -52.00 -25.00   0.50  125.31    -- -100.00  45.00 -90.00   54
 26  ω    -52.00 -27.00   0.50  125.31    -- -100.00  45.00 -60.00   50
 27  ω    -50.00 -24.00   0.50  125.31    -- -100.00  45.00-150.00   52
 28  ω   -164.00 -84.00   0.50  125.31    -- -100.00 -86.00 -27.00  160
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0336089000
_diffrn_orient_matrix_UB_12      0.1528790000
_diffrn_orient_matrix_UB_13      -0.0488920000
_diffrn_orient_matrix_UB_21      0.0515379000
_diffrn_orient_matrix_UB_22      0.0941846000
_diffrn_orient_matrix_UB_23      -0.0292455000
_diffrn_orient_matrix_UB_31      -0.0032578000
_diffrn_orient_matrix_UB_32      -0.0909526000
_diffrn_orient_matrix_UB_33      -0.1124349000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3308
_reflns_number_total             4623
_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       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         4623
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0762
_refine_ls_restrained_S_all      1.047
_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)+(0.1794P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2166
_refine_ls_wR_factor_ref         0.2493
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C3, C1, C7, C2, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O7, O10, O15, O13, C11, C00S, C13, C6, C8, C2, C5, C00T, C7, C1, C4, C3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: C00S(0.5) C00T(0.5) C11(0.5) C13(0.5) O7(0.5) O10(0.5) O13(0.5)
 O15(0.5) C2(0.5) H2A(0.5) H2B(0.5) H2C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
 C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C3(0.5)
 H3A(0.5) H3B(0.5) H3C(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C4(0.5) H4A(0.5)
 H4B(0.5) H4C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C00B(H00B), C00G(H00G), C00I(H00I), C00J(H00J), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q)
4.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C3(H3A,
 H3B,H3C), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
;
_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
S001 S 0.51857(4) 0.51206(10) 0.74767(5) 0.0537(3) Uani 1 1 d . . . . .
S002 S 0.45539(4) 0.79961(11) 0.47722(5) 0.0532(3) Uani 1 1 d . . . . .
C003 C 0.49959(14) 0.6927(4) 0.5689(2) 0.0465(7) Uani 1 1 d . . . . .
C004 C 0.47458(14) 0.6107(4) 0.6520(2) 0.0463(7) Uani 1 1 d . . . . .
C005 C 0.55656(14) 0.6792(4) 0.5782(2) 0.0483(7) Uani 1 1 d . . . . .
C006 C 0.59549(14) 0.7396(4) 0.5123(2) 0.0512(7) Uani 1 1 d . . . . .
H006 H 0.585599 0.802346 0.449178 0.061 Uiso 1 1 calc R U . . .
C007 C 0.41793(14) 0.6293(4) 0.6456(2) 0.0497(7) Uani 1 1 d . . . . .
C008 C 0.32521(15) 0.6029(4) 0.6869(2) 0.0553(8) Uani 1 1 d . . . . .
C009 C 0.40128(15) 0.7327(4) 0.5509(2) 0.0519(8) Uani 1 1 d . . . . .
C00A C 0.57321(15) 0.5790(4) 0.6757(2) 0.0500(8) Uani 1 1 d . . . . .
C00B C 0.34852(16) 0.7684(5) 0.5257(2) 0.0570(8) Uani 1 1 d . . . . .
H00B H 0.338610 0.834802 0.464091 0.068 Uiso 1 1 calc R U . . .
C00C C 0.66553(15) 0.6078(4) 0.6368(2) 0.0539(8) Uani 1 1 d . . . . .
C00F C 0.64968(15) 0.7070(4) 0.5401(2) 0.0526(8) Uani 1 1 d . . . . .
C00G C 0.37949(15) 0.5657(4) 0.7115(2) 0.0543(8) Uani 1 1 d . . . . .
H00G H 0.389676 0.497982 0.772417 0.065 Uiso 1 1 calc R U . . .
C00H C 0.30913(16) 0.7057(5) 0.5923(3) 0.0574(8) Uani 1 1 d . . . . .
C00I C 0.62559(16) 0.5449(4) 0.7030(2) 0.0559(8) Uani 1 1 d . . . . .
H00I H 0.635156 0.479954 0.765436 0.067 Uiso 1 1 calc R U . . .
C00J C 0.69144(17) 0.7687(5) 0.4757(3) 0.0617(9) Uani 1 1 d . . . . .
H00J H 0.682381 0.831174 0.411990 0.074 Uiso 1 1 calc R U . . .
C00K C 0.75983(17) 0.6432(5) 0.6012(3) 0.0631(9) Uani 1 1 d . . . . .
C00L C 0.72028(17) 0.5789(5) 0.6635(3) 0.0612(9) Uani 1 1 d . . . . .
H00L H 0.730211 0.513873 0.725737 0.073 Uiso 1 1 calc R U . . .
C00M C 0.28466(17) 0.5397(5) 0.7535(3) 0.0639(9) Uani 1 1 d . . . . .
H00M H 0.294107 0.472312 0.814923 0.077 Uiso 1 1 calc R U . . .
C00N C 0.74355(17) 0.7390(6) 0.5043(3) 0.0654(9) Uani 1 1 d . . . . .
H00N H 0.769410 0.781736 0.460114 0.079 Uiso 1 1 calc R U . . .
C00O C 0.25409(18) 0.7399(6) 0.5690(3) 0.0706(10) Uani 1 1 d . . . . .
H00O H 0.243222 0.805580 0.507561 0.085 Uiso 1 1 calc R U . . .
C00P C 0.23252(19) 0.5773(7) 0.7279(3) 0.0756(11) Uani 1 1 d . . . . .
H00P H 0.206684 0.535639 0.772448 0.091 Uiso 1 1 calc R U . . .
C00Q C 0.2167(2) 0.6778(7) 0.6356(4) 0.0807(12) Uani 1 1 d . . . . .
H00Q H 0.180733 0.702212 0.619625 0.097 Uiso 1 1 calc R U . . .
B00R B 0.8192(2) 0.6169(7) 0.6377(4) 0.0726(12) Uani 1 1 d . . . . .
C00S C 0.8955(7) 0.584(3) 0.7474(15) 0.113(4) Uani 0.5 1 d . . P A 2
C00T C 0.9081(7) 0.589(3) 0.6381(15) 0.108(4) Uani 0.5 1 d . . P A 2
C11 C 0.9089(7) 0.6743(18) 0.6615(13) 0.089(3) Uani 0.5 1 d . . P B 1
C13 C 0.8924(6) 0.4952(18) 0.7235(14) 0.089(3) Uani 0.5 1 d . . P B 1
O7 O 0.8359(13) 0.506(4) 0.722(3) 0.102(7) Uani 0.5 1 d . . P A 2
O10 O 0.8373(12) 0.559(4) 0.737(3) 0.095(5) Uani 0.5 1 d . . P B 1
O13 O 0.8652(7) 0.679(3) 0.576(2) 0.083(3) Uani 0.5 1 d . . P B 1
O15 O 0.8550(8) 0.672(4) 0.591(2) 0.121(7) Uani 0.5 1 d . . P A 2
C2 C 0.9029(10) 0.781(3) 0.7955(18) 0.171(8) Uani 0.5 1 d . . P A 2
H2A H 0.937859 0.793198 0.831758 0.257 Uiso 0.5 1 calc R U P A 2
H2B H 0.876326 0.803772 0.846702 0.257 Uiso 0.5 1 calc R U P A 2
H2C H 0.899003 0.863939 0.736414 0.257 Uiso 0.5 1 calc R U P A 2
C5 C 0.9166(9) 0.832(2) 0.7253(18) 0.140(6) Uani 0.5 1 d . . P B 1
H5A H 0.884616 0.857748 0.761155 0.210 Uiso 0.5 1 calc R U P B 1
H5B H 0.924610 0.927050 0.677919 0.210 Uiso 0.5 1 calc R U P B 1
H5C H 0.945733 0.815627 0.779130 0.210 Uiso 0.5 1 calc R U P B 1
C1 C 0.9153(10) 0.383(4) 0.601(3) 0.214(13) Uani 0.5 1 d . . P A 2
H1A H 0.949949 0.341497 0.627463 0.322 Uiso 0.5 1 calc R U P A 2
H1B H 0.912032 0.374360 0.522595 0.322 Uiso 0.5 1 calc R U P A 2
H1C H 0.888214 0.312605 0.631412 0.322 Uiso 0.5 1 calc R U P A 2
C7 C 0.9192(13) 0.456(4) 0.8223(17) 0.142(8) Uani 0.5 1 d . . P B 1
H7A H 0.953498 0.512429 0.826491 0.213 Uiso 0.5 1 calc R U P B 1
H7B H 0.924082 0.331737 0.828158 0.213 Uiso 0.5 1 calc R U P B 1
H7C H 0.898857 0.496290 0.881065 0.213 Uiso 0.5 1 calc R U P B 1
C3 C 0.9524(11) 0.697(5) 0.599(3) 0.142(10) Uani 0.5 1 d . . P B 1
H3A H 0.982073 0.630408 0.630045 0.213 Uiso 0.5 1 calc R U P B 1
H3B H 0.961768 0.818265 0.597480 0.213 Uiso 0.5 1 calc R U P B 1
H3C H 0.943390 0.656973 0.525573 0.213 Uiso 0.5 1 calc R U P B 1
C8 C 0.9143(15) 0.513(5) 0.8552(17) 0.149(9) Uani 0.5 1 d . . P A 2
H8A H 0.900087 0.397145 0.863254 0.223 Uiso 0.5 1 calc R U P A 2
H8B H 0.902405 0.586635 0.912060 0.223 Uiso 0.5 1 calc R U P A 2
H8C H 0.952642 0.507536 0.860331 0.223 Uiso 0.5 1 calc R U P A 2
C4 C 0.9592(13) 0.633(5) 0.596(4) 0.140(10) Uani 0.5 1 d . . P A 2
H4A H 0.958630 0.752133 0.571613 0.210 Uiso 0.5 1 calc R U P A 2
H4B H 0.965823 0.557266 0.535807 0.210 Uiso 0.5 1 calc R U P A 2
H4C H 0.987050 0.618169 0.652928 0.210 Uiso 0.5 1 calc R U P A 2
C6 C 0.9031(8) 0.330(2) 0.6751(19) 0.135(6) Uani 0.5 1 d . . P B 1
H6A H 0.893243 0.333912 0.598112 0.203 Uiso 0.5 1 calc R U P B 1
H6B H 0.882824 0.240447 0.708680 0.203 Uiso 0.5 1 calc R U P B 1
H6C H 0.940547 0.303812 0.686200 0.203 Uiso 0.5 1 calc R U P B 1


_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 C004 1.730(3) . ?
S001 C00A 1.753(3) . ?
S002 C003 1.731(3) . ?
S002 C009 1.754(3) . ?
C003 C004 1.380(4) . ?
C003 C005 1.430(5) . ?
C004 C007 1.425(5) . ?
C005 C006 1.385(5) . ?
C005 C00A 1.457(4) . ?
C006 H006 0.9300 . ?
C006 C00F 1.402(5) . ?
C007 C009 1.443(4) . ?
C007 C00G 1.385(4) . ?
C008 C00G 1.404(5) . ?
C008 C00H 1.435(5) . ?
C008 C00M 1.428(5) . ?
C009 C00B 1.367(5) . ?
C00A C00I 1.360(5) . ?
C00B H00B 0.9300 . ?
C00B C00H 1.405(5) . ?
C00C C00F 1.440(4) . ?
C00C C00I 1.413(5) . ?
C00C C00L 1.408(6) . ?
C00F C00J 1.431(5) . ?
C00G H00G 0.9300 . ?
C00H C00O 1.416(6) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00N 1.350(6) . ?
C00K C00L 1.380(5) . ?
C00K C00N 1.431(5) . ?
C00K B00R 1.539(7) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00P 1.356(6) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00Q 1.366(6) . ?
C00P H00P 0.9300 . ?
C00P C00Q 1.403(7) . ?
C00Q H00Q 0.9300 . ?
B00R O7 1.38(4) . ?
B00R O10 1.34(4) . ?
B00R O13 1.494(18) . ?
B00R O15 1.17(2) . ?
C00S C00T 1.40(3) . ?
C00S O7 1.62(4) . ?
C00S C2 1.63(3) . ?
C00S C8 1.48(3) . ?
C00T O15 1.55(3) . ?
C00T C1 1.66(3) . ?
C00T C4 1.45(3) . ?
C11 C13 1.63(2) . ?
C11 O13 1.46(3) . ?
C11 C5 1.44(2) . ?
C11 C3 1.38(3) . ?
C13 O10 1.48(4) . ?
C13 C7 1.38(2) . ?
C13 C6 1.43(2) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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
C004 S001 C00A 90.97(15) . . ?
C003 S002 C009 90.73(15) . . ?
C004 C003 S002 113.0(3) . . ?
C004 C003 C005 114.1(3) . . ?
C005 C003 S002 132.9(2) . . ?
C003 C004 S001 113.4(3) . . ?
C003 C004 C007 114.4(3) . . ?
C007 C004 S001 132.1(2) . . ?
C003 C005 C00A 109.6(3) . . ?
C006 C005 C003 131.9(3) . . ?
C006 C005 C00A 118.5(3) . . ?
C005 C006 H006 119.7 . . ?
C005 C006 C00F 120.5(3) . . ?
C00F C006 H006 119.7 . . ?
C004 C007 C009 109.6(3) . . ?
C00G C007 C004 131.5(3) . . ?
C00G C007 C009 119.0(3) . . ?
C00G C008 C00H 120.2(3) . . ?
C00G C008 C00M 121.6(3) . . ?
C00M C008 C00H 118.2(4) . . ?
C007 C009 S002 112.3(3) . . ?
C00B C009 S002 126.6(2) . . ?
C00B C009 C007 121.1(3) . . ?
C005 C00A S001 111.9(3) . . ?
C00I C00A S001 126.5(2) . . ?
C00I C00A C005 121.6(3) . . ?
C009 C00B H00B 119.7 . . ?
C009 C00B C00H 120.5(3) . . ?
C00H C00B H00B 119.7 . . ?
C00I C00C C00F 118.9(3) . . ?
C00L C00C C00F 119.1(3) . . ?
C00L C00C C00I 122.0(3) . . ?
C006 C00F C00C 120.3(3) . . ?
C006 C00F C00J 122.7(3) . . ?
C00J C00F C00C 117.0(3) . . ?
C007 C00G C008 120.3(3) . . ?
C007 C00G H00G 119.8 . . ?
C008 C00G H00G 119.8 . . ?
C00B C00H C008 118.9(4) . . ?
C00B C00H C00O 122.2(3) . . ?
C00O C00H C008 118.9(3) . . ?
C00A C00I C00C 120.2(3) . . ?
C00A C00I H00I 119.9 . . ?
C00C C00I H00I 119.9 . . ?
C00F C00J H00J 118.9 . . ?
C00N C00J C00F 122.1(3) . . ?
C00N C00J H00J 118.9 . . ?
C00L C00K C00N 117.7(4) . . ?
C00L C00K B00R 120.6(4) . . ?
C00N C00K B00R 121.7(4) . . ?
C00C C00L H00L 118.7 . . ?
C00K C00L C00C 122.7(3) . . ?
C00K C00L H00L 118.7 . . ?
C008 C00M H00M 119.7 . . ?
C00P C00M C008 120.5(4) . . ?
C00P C00M H00M 119.7 . . ?
C00J C00N C00K 121.4(4) . . ?
C00J C00N H00N 119.3 . . ?
C00K C00N H00N 119.3 . . ?
C00H C00O H00O 119.6 . . ?
C00Q C00O C00H 120.8(4) . . ?
C00Q C00O H00O 119.6 . . ?
C00M C00P H00P 119.3 . . ?
C00M C00P C00Q 121.4(4) . . ?
C00Q C00P H00P 119.3 . . ?
C00O C00Q C00P 120.2(5) . . ?
C00O C00Q H00Q 119.9 . . ?
C00P C00Q H00Q 119.9 . . ?
O7 B00R C00K 122.6(14) . . ?
O10 B00R C00K 124.7(14) . . ?
O10 B00R O13 109.4(16) . . ?
O13 B00R C00K 125.2(9) . . ?
O15 B00R C00K 124.6(14) . . ?
O15 B00R O7 112(2) . . ?
C00T C00S O7 95.3(19) . . ?
C00T C00S C2 107.1(17) . . ?
C00T C00S C8 142(2) . . ?
O7 C00S C2 119.4(19) . . ?
C8 C00S O7 106(3) . . ?
C8 C00S C2 89.9(19) . . ?
C00S C00T O15 97.3(16) . . ?
C00S C00T C1 106(2) . . ?
C00S C00T C4 127(2) . . ?
O15 C00T C1 113.2(19) . . ?
C4 C00T O15 122(2) . . ?
C4 C00T C1 90(2) . . ?
O13 C11 C13 98.8(13) . . ?
C5 C11 C13 118.6(15) . . ?
C5 C11 O13 115.5(16) . . ?
C3 C11 C13 126.5(18) . . ?
C3 C11 O13 101(2) . . ?
C3 C11 C5 97(2) . . ?
O10 C13 C11 92.3(16) . . ?
C7 C13 C11 117.8(18) . . ?
C7 C13 O10 112(2) . . ?
C7 C13 C6 94.3(18) . . ?
C6 C13 C11 119.3(15) . . ?
C6 C13 O10 122.6(17) . . ?
B00R O7 C00S 99(2) . . ?
B00R O10 C13 106(2) . . ?
C11 O13 B00R 101.6(16) . . ?
B00R O15 C00T 110(2) . . ?
C00S C2 H2A 109.5 . . ?
C00S C2 H2B 109.5 . . ?
C00S C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C11 C5 H5A 109.5 . . ?
C11 C5 H5B 109.5 . . ?
C11 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C00T C1 H1A 109.5 . . ?
C00T C1 H1B 109.5 . . ?
C00T C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C13 C7 H7A 109.5 . . ?
C13 C7 H7B 109.5 . . ?
C13 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C3 H3A 109.5 . . ?
C11 C3 H3B 109.5 . . ?
C11 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C00S C8 H8A 109.5 . . ?
C00S C8 H8B 109.5 . . ?
C00S C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C00T C4 H4A 109.5 . . ?
C00T C4 H4B 109.5 . . ?
C00T C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C13 C6 H6A 109.5 . . ?
C13 C6 H6B 109.5 . . ?
C13 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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
S001 C004 C007 C009 176.7(2) . . . . ?
S001 C004 C007 C00G -4.0(5) . . . . ?
S001 C00A C00I C00C -180.0(2) . . . . ?
S002 C003 C004 S001 -177.15(14) . . . . ?
S002 C003 C004 C007 0.3(3) . . . . ?
S002 C003 C005 C006 -4.4(5) . . . . ?
S002 C003 C005 C00A 176.9(2) . . . . ?
S002 C009 C00B C00H 179.8(3) . . . . ?
C003 S002 C009 C007 0.2(2) . . . . ?
C003 S002 C009 C00B -179.3(3) . . . . ?
C003 C004 C007 C009 -0.1(4) . . . . ?
C003 C004 C007 C00G 179.2(3) . . . . ?
C003 C005 C006 C00F -179.5(3) . . . . ?
C003 C005 C00A S001 -0.5(3) . . . . ?
C003 C005 C00A C00I 179.2(3) . . . . ?
C004 S001 C00A C005 0.6(2) . . . . ?
C004 S001 C00A C00I -179.1(3) . . . . ?
C004 C003 C005 C006 178.8(3) . . . . ?
C004 C003 C005 C00A 0.2(3) . . . . ?
C004 C007 C009 S002 -0.1(3) . . . . ?
C004 C007 C009 C00B 179.5(3) . . . . ?
C004 C007 C00G C008 -179.8(3) . . . . ?
C005 C003 C004 S001 0.3(3) . . . . ?
C005 C003 C004 C007 177.7(2) . . . . ?
C005 C006 C00F C00C 0.9(5) . . . . ?
C005 C006 C00F C00J -179.1(3) . . . . ?
C005 C00A C00I C00C 0.4(5) . . . . ?
C006 C005 C00A S001 -179.4(2) . . . . ?
C006 C005 C00A C00I 0.3(4) . . . . ?
C006 C00F C00J C00N 178.8(3) . . . . ?
C007 C009 C00B C00H 0.3(5) . . . . ?
C008 C00H C00O C00Q 0.5(6) . . . . ?
C008 C00M C00P C00Q 0.4(7) . . . . ?
C009 S002 C003 C004 -0.3(2) . . . . ?
C009 S002 C003 C005 -177.1(3) . . . . ?
C009 C007 C00G C008 -0.6(5) . . . . ?
C009 C00B C00H C008 -0.2(5) . . . . ?
C009 C00B C00H C00O 180.0(3) . . . . ?
C00A S001 C004 C003 -0.5(2) . . . . ?
C00A S001 C004 C007 -177.4(3) . . . . ?
C00A C005 C006 C00F -0.9(4) . . . . ?
C00B C00H C00O C00Q -179.7(4) . . . . ?
C00C C00F C00J C00N -1.2(5) . . . . ?
C00F C00C C00I C00A -0.5(5) . . . . ?
C00F C00C C00L C00K 0.6(5) . . . . ?
C00F C00J C00N C00K 0.2(6) . . . . ?
C00G C007 C009 S002 -179.5(2) . . . . ?
C00G C007 C009 C00B 0.0(5) . . . . ?
C00G C008 C00H C00B -0.3(5) . . . . ?
C00G C008 C00H C00O 179.5(3) . . . . ?
C00G C008 C00M C00P -179.9(4) . . . . ?
C00H C008 C00G C007 0.7(5) . . . . ?
C00H C008 C00M C00P -0.4(5) . . . . ?
C00H C00O C00Q C00P -0.6(7) . . . . ?
C00I C00C C00F C006 -0.2(4) . . . . ?
C00I C00C C00F C00J 179.8(3) . . . . ?
C00I C00C C00L C00K -178.4(3) . . . . ?
C00K B00R O7 C00S -161.5(11) . . . . ?
C00K B00R O10 C13 160.5(10) . . . . ?
C00K B00R O13 C11 161.7(8) . . . . ?
C00K B00R O15 C00T -168.7(12) . . . . ?
C00L C00C C00F C006 -179.2(3) . . . . ?
C00L C00C C00F C00J 0.8(4) . . . . ?
C00L C00C C00I C00A 178.5(3) . . . . ?
C00L C00K C00N C00J 1.2(6) . . . . ?
C00L C00K B00R O7 10.7(17) . . . . ?
C00L C00K B00R O10 -11.5(16) . . . . ?
C00L C00K B00R O13 179.5(12) . . . . ?
C00L C00K B00R O15 -178(2) . . . . ?
C00M C008 C00G C007 -179.8(3) . . . . ?
C00M C008 C00H C00B -179.8(3) . . . . ?
C00M C008 C00H C00O 0.0(5) . . . . ?
C00M C00P C00Q C00O 0.1(7) . . . . ?
C00N C00K C00L C00C -1.6(6) . . . . ?
C00N C00K B00R O7 -171.3(16) . . . . ?
C00N C00K B00R O10 166.5(15) . . . . ?
C00N C00K B00R O13 -2.5(13) . . . . ?
C00N C00K B00R O15 0(2) . . . . ?
B00R C00K C00L C00C 176.4(4) . . . . ?
B00R C00K C00N C00J -176.8(4) . . . . ?
C00S C00T O15 B00R -37(3) . . . . ?
C00T C00S O7 B00R -47(2) . . . . ?
C11 C13 O10 B00R 49.4(18) . . . . ?
C13 C11 O13 B00R 38.3(16) . . . . ?
O7 B00R O15 C00T 4(3) . . . . ?
O7 C00S C00T O15 46(2) . . . . ?
O7 C00S C00T C1 -71(2) . . . . ?
O7 C00S C00T C4 -174(3) . . . . ?
O10 B00R O13 C11 -9(2) . . . . ?
O13 B00R O10 C13 -29(2) . . . . ?
O13 C11 C13 O10 -52.8(19) . . . . ?
O13 C11 C13 C7 -169.7(19) . . . . ?
O13 C11 C13 C6 77.1(18) . . . . ?
O15 B00R O7 C00S 26(3) . . . . ?
C2 C00S C00T O15 -77(2) . . . . ?
C2 C00S C00T C1 165.9(16) . . . . ?
C2 C00S C00T C4 63(3) . . . . ?
C2 C00S O7 B00R 66(3) . . . . ?
C5 C11 C13 O10 73(2) . . . . ?
C5 C11 C13 C7 -44(3) . . . . ?
C5 C11 C13 C6 -157.4(18) . . . . ?
C5 C11 O13 B00R -89.4(18) . . . . ?
C1 C00T O15 B00R 74(3) . . . . ?
C7 C13 O10 B00R 170.8(19) . . . . ?
C3 C11 C13 O10 -163(3) . . . . ?
C3 C11 C13 C7 80(3) . . . . ?
C3 C11 C13 C6 -33(3) . . . . ?
C3 C11 O13 B00R 168.1(19) . . . . ?
C8 C00S C00T O15 170(3) . . . . ?
C8 C00S C00T C1 53(4) . . . . ?
C8 C00S C00T C4 -50(5) . . . . ?
C8 C00S O7 B00R 165(2) . . . . ?
C4 C00T O15 B00R 180(3) . . . . ?
C6 C13 O10 B00R -78(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.233
_oxdiff_exptl_absorpt_empirical_full_min 0.312
####################################################################### 
# 
# 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_200803_usui_bpinbntt
_database_code_depnum_ccdc_archive 'CCDC 2519941'
loop_
_audit_author_name
_audit_author_address
'Kazuo Takimiya'
;RIKEN
Japan
;
_audit_update_record             
;
2026-01-03 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_audit_creation_date             2020-08-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        Bpin-BNTT
_chemical_formula_moiety         'C24 H21 B O2 S2'
_chemical_formula_sum            'C24 H21 B O2 S2'
_chemical_formula_weight         416.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H39 B39 S39 O1 '
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   22.4468(4)
_cell_length_b                   8.26896(13)
_cell_length_c                   11.32561(16)
_cell_angle_alpha                90
_cell_angle_beta                 93.2348(14)
_cell_angle_gamma                90
_cell_volume                     2098.82(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3280
_cell_measurement_theta_min      1.9540
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.443
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.74a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14955
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.639
_diffrn_reflns_theta_min         1.971
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  29.00   0.50    1.28    --  -46.75  19.00  60.00   92
  2  ω    -42.00 -15.00   0.50    1.28    --  -46.75 110.00 136.00   54
  3  ω    -40.00  27.00   0.50    1.28    --  -46.75  37.00 -90.00  134
  4  ω    -27.00   9.00   0.50    1.28    --   46.75 -19.00-180.00   72
  5  ω     33.00  64.00   0.50    5.12    --  103.81 -57.00-180.00   62
  6  ω     36.00  62.00   0.50    5.12    --  103.81 -57.00-150.00   52
  7  ω     78.00 104.00   0.50    5.12    --  103.81 -99.00 -90.00   52
  8  ω     47.00  99.00   0.50    5.12    --  103.81-110.00  41.00  104
  9  ω     63.00  94.00   0.50    5.12    --  103.81 -99.00  90.00   62
 10  ω     32.00  60.00   0.50    5.12    --  103.81 -57.00  60.00   56
 11  ω     35.00  62.00   0.50    5.12    --  103.81 -57.00  90.00   54
 12  ω     31.00  56.00   0.50    5.12    --  103.81 -57.00  30.00   50
 13  ω     23.00  48.00   0.50    1.28    --   46.75-110.00  41.00   50
 14  ω     31.00  64.00   0.50    5.12    --  103.81 -57.00 120.00   66
 15  ω    -26.00  11.00   0.50    1.28    --   46.75 -19.00 120.00   74
 16  ω    -26.00  11.00   0.50    1.28    --   46.75 -19.00  30.00   74
 17  ω     85.00 145.00   0.50    5.12    --  103.81 110.00 136.00  120
 18  ω     97.00 164.00   0.50    5.12    --  103.81  57.00 -60.00  134
 19  ω    -58.00 -30.00   0.50    5.12    -- -100.00  57.00-120.00   56
 20  ω    -69.00 -27.00   0.50    5.12    -- -100.00  57.00 -60.00   84
 21  ω    -68.00 -29.00   0.50    5.12    -- -100.00  57.00 -30.00   78
 22  ω    -61.00 -34.00   0.50    5.12    -- -100.00  57.00   0.00   54
 23  ω    -70.00 -36.00   0.50    5.12    -- -100.00  57.00  90.00   68
 24  ω    -68.00 -28.00   0.50    5.12    -- -100.00  57.00 120.00   80
 25  ω    -86.00 -46.00   0.50    1.28    --  -46.75 110.00 136.00   80
 26  ω   -107.00 -31.00   0.50    5.12    -- -100.00 110.00 136.00  152
 27  ω   -156.00-131.00   0.50    5.12    -- -100.00-110.00  41.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0613459000
_diffrn_orient_matrix_UB_12      0.0023960000
_diffrn_orient_matrix_UB_13      0.0680817000
_diffrn_orient_matrix_UB_21      -0.0074100000
_diffrn_orient_matrix_UB_22      0.1819706000
_diffrn_orient_matrix_UB_23      0.0244418000
_diffrn_orient_matrix_UB_31      -0.0300859000
_diffrn_orient_matrix_UB_32      -0.0399138000
_diffrn_orient_matrix_UB_33      0.1154721000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3821
_reflns_number_total             4195
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.74a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.073
_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)+(0.0578P)²+0.3699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.0998
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C5(H5), C10(H10), C7(H7), C8(H8), C15(H15), C18(H18), C16(H16),
 C17(H17)
2.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C)
;
_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
S20 S 0.60351(2) 0.80732(4) 0.51341(3) 0.04364(12) Uani 1 1 d . . . . .
S1 S 0.53270(2) 0.48581(4) 0.25565(3) 0.04249(11) Uani 1 1 d . . . . .
O25 O 0.18004(5) 0.52743(19) 0.26440(13) 0.0713(4) Uani 1 1 d . . . . .
O22 O 0.15023(5) 0.69288(18) 0.40962(12) 0.0710(4) Uani 1 1 d . . . . .
C4 C 0.48994(6) 0.67309(15) 0.42250(11) 0.0340(3) Uani 1 1 d . . . . .
C3 C 0.55374(6) 0.69145(15) 0.42665(11) 0.0362(3) Uani 1 1 d . . . . .
C2 C 0.58148(6) 0.60183(16) 0.34458(11) 0.0386(3) Uani 1 1 d . . . . .
C13 C 0.47225(6) 0.56233(15) 0.32962(11) 0.0356(3) Uani 1 1 d . . . . .
C11 C 0.36917(6) 0.60306(16) 0.36632(11) 0.0385(3) Uani 1 1 d . . . . .
C12 C 0.41336(6) 0.52699(16) 0.30246(12) 0.0393(3) Uani 1 1 d . . . . .
H12 H 0.402749 0.453723 0.242619 0.047 Uiso 1 1 calc R U . . .
C5 C 0.44700(6) 0.74463(16) 0.48727(11) 0.0366(3) Uani 1 1 d . . . . .
H5 H 0.458241 0.814363 0.548989 0.044 Uiso 1 1 calc R U . . .
C14 C 0.64497(6) 0.62033(17) 0.34799(12) 0.0421(3) Uani 1 1 d . . . . .
C6 C 0.38609(6) 0.71249(16) 0.46030(11) 0.0369(3) Uani 1 1 d . . . . .
C10 C 0.30757(6) 0.57543(19) 0.33875(13) 0.0455(3) Uani 1 1 d . . . . .
H10 H 0.296467 0.503373 0.278406 0.055 Uiso 1 1 calc R U . . .
C19 C 0.66311(6) 0.73181(18) 0.43730(13) 0.0443(3) Uani 1 1 d . . . . .
C7 C 0.33998(7) 0.78589(19) 0.52257(13) 0.0450(3) Uani 1 1 d . . . . .
H7 H 0.350121 0.854863 0.585384 0.054 Uiso 1 1 calc R U . . .
C9 C 0.26387(6) 0.6511(2) 0.39784(14) 0.0483(3) Uani 1 1 d . . . . .
C8 C 0.28131(7) 0.7577(2) 0.49251(14) 0.0496(3) Uani 1 1 d . . . . .
H8 H 0.252183 0.808726 0.534338 0.059 Uiso 1 1 calc R U . . .
C15 C 0.68765(7) 0.5476(2) 0.27978(15) 0.0539(4) Uani 1 1 d . . . . .
H15 H 0.676229 0.473667 0.220879 0.065 Uiso 1 1 calc R U . . .
C18 C 0.72338(7) 0.7714(2) 0.45799(16) 0.0588(4) Uani 1 1 d . . . . .
H18 H 0.735523 0.845131 0.516478 0.071 Uiso 1 1 calc R U . . .
C16 C 0.74679(7) 0.5873(3) 0.30137(17) 0.0651(5) Uani 1 1 d . . . . .
H16 H 0.775516 0.539553 0.256651 0.078 Uiso 1 1 calc R U . . .
C17 C 0.76418(8) 0.6980(3) 0.38930(18) 0.0693(5) Uani 1 1 d . . . . .
H17 H 0.804429 0.722928 0.401934 0.083 Uiso 1 1 calc R U . . .
C23 C 0.09811(7) 0.6654(3) 0.32977(19) 0.0725(5) Uani 1 1 d . . . . .
C24 C 0.11567(8) 0.5133(3) 0.2627(2) 0.0739(6) Uani 1 1 d . . . . .
B21 B 0.19753(8) 0.6229(3) 0.35832(18) 0.0546(4) Uani 1 1 d . . . . .
C28 C 0.04334(9) 0.6525(4) 0.4009(2) 0.0998(9) Uani 1 1 d . . . . .
H28A H 0.049793 0.571761 0.461116 0.150 Uiso 1 1 calc R U . . .
H28B H 0.009617 0.622690 0.349586 0.150 Uiso 1 1 calc R U . . .
H28C H 0.035816 0.754950 0.437058 0.150 Uiso 1 1 calc R U . . .
C29 C 0.10254(12) 0.3582(4) 0.3306(3) 0.1130(10) Uani 1 1 d . . . . .
H29A H 0.125509 0.270688 0.300958 0.170 Uiso 1 1 calc R U . . .
H29B H 0.060820 0.333079 0.320167 0.170 Uiso 1 1 calc R U . . .
H29C H 0.113067 0.373664 0.413148 0.170 Uiso 1 1 calc R U . . .
C26 C 0.09162(10) 0.5006(4) 0.1359(2) 0.0975(8) Uani 1 1 d . . . . .
H26A H 0.108476 0.584914 0.090066 0.146 Uiso 1 1 calc R U . . .
H26B H 0.048976 0.511395 0.132564 0.146 Uiso 1 1 calc R U . . .
H26C H 0.102109 0.397251 0.104444 0.146 Uiso 1 1 calc R U . . .
C27 C 0.09268(12) 0.8133(3) 0.2471(3) 0.1020(8) Uani 1 1 d . . . . .
H27A H 0.091034 0.910163 0.293548 0.153 Uiso 1 1 calc R U . . .
H27B H 0.056944 0.804257 0.196837 0.153 Uiso 1 1 calc R U . . .
H27C H 0.126670 0.817655 0.199424 0.153 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
S20 C3 1.7342(13) . ?
S20 C19 1.7473(15) . ?
S1 C2 1.7348(14) . ?
S1 C13 1.7525(13) . ?
O25 C24 1.449(2) . ?
O25 B21 1.364(2) . ?
O22 C23 1.456(2) . ?
O22 B21 1.367(2) . ?
C4 C3 1.4384(18) . ?
C4 C13 1.4339(17) . ?
C4 C5 1.3771(18) . ?
C3 C2 1.3661(19) . ?
C2 C14 1.4317(19) . ?
C13 C12 1.3716(19) . ?
C11 C12 1.4085(19) . ?
C11 C6 1.4319(18) . ?
C11 C10 1.4189(19) . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C5 C6 1.4093(18) . ?
C14 C19 1.411(2) . ?
C14 C15 1.400(2) . ?
C6 C7 1.4211(19) . ?
C10 H10 0.9300 . ?
C10 C9 1.369(2) . ?
C19 C18 1.399(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.362(2) . ?
C9 C8 1.426(2) . ?
C9 B21 1.548(2) . ?
C8 H8 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.376(2) . ?
C18 H18 0.9300 . ?
C18 C17 1.376(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.392(3) . ?
C17 H17 0.9300 . ?
C23 C24 1.532(3) . ?
C23 C28 1.511(3) . ?
C23 C27 1.541(4) . ?
C24 C29 1.532(4) . ?
C24 C26 1.509(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

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
C3 S20 C19 90.56(7) . . ?
C2 S1 C13 90.18(6) . . ?
B21 O25 C24 107.44(14) . . ?
B21 O22 C23 106.63(14) . . ?
C13 C4 C3 108.98(11) . . ?
C5 C4 C3 131.51(12) . . ?
C5 C4 C13 119.48(12) . . ?
C4 C3 S20 133.25(10) . . ?
C2 C3 S20 112.42(10) . . ?
C2 C3 C4 114.32(12) . . ?
C3 C2 S1 113.45(10) . . ?
C3 C2 C14 114.52(12) . . ?
C14 C2 S1 132.03(11) . . ?
C4 C13 S1 113.05(9) . . ?
C12 C13 S1 125.33(10) . . ?
C12 C13 C4 121.60(12) . . ?
C12 C11 C6 119.93(12) . . ?
C12 C11 C10 121.39(12) . . ?
C10 C11 C6 118.67(13) . . ?
C13 C12 C11 119.17(12) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.21(12) . . ?
C6 C5 H5 119.9 . . ?
C19 C14 C2 109.61(12) . . ?
C15 C14 C2 130.56(14) . . ?
C15 C14 C19 119.83(14) . . ?
C5 C6 C11 119.58(12) . . ?
C5 C6 C7 122.47(12) . . ?
C7 C6 C11 117.95(12) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 C11 122.33(14) . . ?
C9 C10 H10 118.8 . . ?
C14 C19 S20 112.89(10) . . ?
C18 C19 S20 126.45(13) . . ?
C18 C19 C14 120.66(15) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 C6 121.60(14) . . ?
C8 C7 H7 119.2 . . ?
C10 C9 C8 118.44(13) . . ?
C10 C9 B21 119.58(15) . . ?
C8 C9 B21 121.96(14) . . ?
C7 C8 C9 120.96(14) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.86(17) . . ?
C16 C15 H15 120.6 . . ?
C19 C18 H18 121.0 . . ?
C17 C18 C19 118.07(17) . . ?
C17 C18 H18 121.0 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.85(17) . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 121.73(16) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
O22 C23 C24 102.45(15) . . ?
O22 C23 C28 109.24(17) . . ?
O22 C23 C27 106.69(18) . . ?
C24 C23 C27 111.4(2) . . ?
C28 C23 C24 116.5(2) . . ?
C28 C23 C27 109.9(2) . . ?
O25 C24 C23 102.21(15) . . ?
O25 C24 C29 106.32(18) . . ?
O25 C24 C26 108.72(18) . . ?
C29 C24 C23 112.1(2) . . ?
C26 C24 C23 116.1(2) . . ?
C26 C24 C29 110.5(2) . . ?
O25 B21 O22 112.34(15) . . ?
O25 B21 C9 122.84(16) . . ?
O22 B21 C9 124.79(16) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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
S20 C3 C2 S1 -179.52(6) . . . . ?
S20 C3 C2 C14 0.68(15) . . . . ?
S20 C19 C18 C17 179.41(14) . . . . ?
S1 C2 C14 C19 179.46(11) . . . . ?
S1 C2 C14 C15 -0.7(2) . . . . ?
S1 C13 C12 C11 -177.22(10) . . . . ?
O22 C23 C24 O25 -29.3(2) . . . . ?
O22 C23 C24 C29 84.2(2) . . . . ?
O22 C23 C24 C26 -147.45(19) . . . . ?
C4 C3 C2 S1 -0.49(15) . . . . ?
C4 C3 C2 C14 179.70(11) . . . . ?
C4 C13 C12 C11 0.87(19) . . . . ?
C4 C5 C6 C11 0.95(18) . . . . ?
C4 C5 C6 C7 -178.54(12) . . . . ?
C3 S20 C19 C14 -0.15(11) . . . . ?
C3 S20 C19 C18 -179.90(15) . . . . ?
C3 C4 C13 S1 0.93(13) . . . . ?
C3 C4 C13 C12 -177.38(12) . . . . ?
C3 C4 C5 C6 175.99(12) . . . . ?
C3 C2 C14 C19 -0.77(17) . . . . ?
C3 C2 C14 C15 179.07(14) . . . . ?
C2 S1 C13 C4 -1.03(10) . . . . ?
C2 S1 C13 C12 177.21(12) . . . . ?
C2 C14 C19 S20 0.53(15) . . . . ?
C2 C14 C19 C18 -179.70(14) . . . . ?
C2 C14 C15 C16 179.94(15) . . . . ?
C13 S1 C2 C3 0.86(11) . . . . ?
C13 S1 C2 C14 -179.37(14) . . . . ?
C13 C4 C3 S20 178.48(10) . . . . ?
C13 C4 C3 C2 -0.29(15) . . . . ?
C13 C4 C5 C6 -1.70(18) . . . . ?
C11 C6 C7 C8 -1.9(2) . . . . ?
C11 C10 C9 C8 -1.8(2) . . . . ?
C11 C10 C9 B21 176.45(14) . . . . ?
C12 C11 C6 C5 0.72(18) . . . . ?
C12 C11 C6 C7 -179.75(12) . . . . ?
C12 C11 C10 C9 -178.40(13) . . . . ?
C5 C4 C3 S20 0.6(2) . . . . ?
C5 C4 C3 C2 -178.16(13) . . . . ?
C5 C4 C13 S1 179.11(9) . . . . ?
C5 C4 C13 C12 0.80(18) . . . . ?
C5 C6 C7 C8 177.65(14) . . . . ?
C14 C19 C18 C17 -0.3(2) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C6 C11 C12 C13 -1.61(19) . . . . ?
C6 C11 C10 C9 0.8(2) . . . . ?
C6 C7 C8 C9 0.9(2) . . . . ?
C10 C11 C12 C13 177.58(13) . . . . ?
C10 C11 C6 C5 -178.49(12) . . . . ?
C10 C11 C6 C7 1.04(19) . . . . ?
C10 C9 C8 C7 1.0(2) . . . . ?
C10 C9 B21 O25 -1.4(3) . . . . ?
C10 C9 B21 O22 -179.30(17) . . . . ?
C19 S20 C3 C4 -179.08(13) . . . . ?
C19 S20 C3 C2 -0.30(11) . . . . ?
C19 C14 C15 C16 -0.2(2) . . . . ?
C19 C18 C17 C16 0.0(3) . . . . ?
C8 C9 B21 O25 176.78(17) . . . . ?
C8 C9 B21 O22 -1.1(3) . . . . ?
C15 C14 C19 S20 -179.33(11) . . . . ?
C15 C14 C19 C18 0.4(2) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C23 O22 B21 O25 -11.3(2) . . . . ?
C23 O22 B21 C9 166.79(18) . . . . ?
C24 O25 B21 O22 -8.8(2) . . . . ?
C24 O25 B21 C9 173.08(18) . . . . ?
B21 O25 C24 C23 23.7(2) . . . . ?
B21 O25 C24 C29 -94.0(2) . . . . ?
B21 O25 C24 C26 147.0(2) . . . . ?
B21 O22 C23 C24 25.1(2) . . . . ?
B21 O22 C23 C28 149.2(2) . . . . ?
B21 O22 C23 C27 -92.0(2) . . . . ?
B21 C9 C8 C7 -177.23(15) . . . . ?
C28 C23 C24 O25 -148.43(19) . . . . ?
C28 C23 C24 C29 -35.0(3) . . . . ?
C28 C23 C24 C26 93.4(3) . . . . ?
C27 C23 C24 O25 84.4(2) . . . . ?
C27 C23 C24 C29 -162.11(19) . . . . ?
C27 C23 C24 C26 -33.7(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'Capton loop'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.345
_oxdiff_exptl_absorpt_empirical_full_min 0.646
