# Supplementary Information (SI) for Chemical Science.
# 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_3012-lh_auto
_database_code_depnum_ccdc_archive 'CCDC 2483356'
loop_
_audit_author_name
_audit_author_address
'Hai-Jun Li'
;Zhengzhou University
China
;
_audit_update_record             
;
2025-08-28 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_date             2025-08-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 B O'
_chemical_formula_sum            'C28 H27 B O'
_chemical_formula_weight         390.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H B O'
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'

_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                   10.7958(3)
_cell_length_b                   15.2749(4)
_cell_length_c                   14.0351(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.852(3)
_cell_angle_gamma                90
_cell_volume                     2190.30(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18679
_cell_measurement_temperature    276.36(10)
_cell_measurement_theta_max      31.1260
_cell_measurement_theta_min      2.3880
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.836
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29449
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.836
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.132
_diffrn_reflns_theta_min         2.398
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      276.36(10)
_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 0.836
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  35.00   0.50    0.60    --    6.13 -99.00-150.00   96
  2  ω    -57.00 -31.00   0.50    0.60    --    6.13 -38.00-150.00   52
  3  ω      4.00  75.00   0.50    0.60    --    6.13  57.00-180.00  142
  4  ω    -17.00   9.00   0.50    0.60    --    6.13 -38.00-150.00   52
  5  ω     -7.00  79.00   0.50    0.60    --    6.13  38.00 -30.00  172
  6  ω     -9.00  75.00   0.50    0.60    --    6.13  57.00  60.00  168
  7  ω    -16.00  28.00   0.50    0.60    --   -4.10 -99.00  60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0460256000
_diffrn_orient_matrix_UB_12      0.0301611000
_diffrn_orient_matrix_UB_13      -0.0073872000
_diffrn_orient_matrix_UB_21      -0.0299688000
_diffrn_orient_matrix_UB_22      0.0342720000
_diffrn_orient_matrix_UB_23      0.0187745000
_diffrn_orient_matrix_UB_31      0.0424689000
_diffrn_orient_matrix_UB_32      -0.0084932000
_diffrn_orient_matrix_UB_33      0.0494362000
_diffrn_oxdiff_digest_hkl        
;
433f6366a6270c1d0ee93cb1a5a79b21509562
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4817
_reflns_number_total             5911
_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 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         5911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.101
_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)+(0.0732P)²+0.3968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1357
_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:
 C15(H15), C13(H13), C9(H9), C24(H24), C22(H22), C4(H4), C7(H7), C6(H6), C5(H5)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C18(H18A,H18B,H18C), C28(H28A,H28B,
 H28C), C17(H17A,H17B,H17C), C27(H27A,H27B,H27C)
;
_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
O1 O 0.50569(8) 0.71925(6) 0.63884(6) 0.0341(2) Uani 1 1 d . . . . .
C12 C 0.77541(11) 0.45932(7) 0.60006(8) 0.0265(2) Uani 1 1 d . . . . .
C20 C 0.71364(10) 0.59314(7) 0.76802(7) 0.0249(2) Uani 1 1 d . . . . .
C16 C 0.79966(11) 0.56278(7) 0.41347(7) 0.0264(2) Uani 1 1 d . . . . .
C2 C 0.55271(11) 0.68669(7) 0.49557(8) 0.0271(2) Uani 1 1 d . . . . .
C15 C 0.86047(11) 0.48601(8) 0.41003(8) 0.0280(2) Uani 1 1 d . . . . .
H15 H 0.916648 0.486356 0.371858 0.034 Uiso 1 1 calc R U . . .
C11 C 0.73227(10) 0.54457(7) 0.57533(7) 0.0247(2) Uani 1 1 d . . . . .
C21 C 0.62115(11) 0.56756(7) 0.81395(8) 0.0272(2) Uani 1 1 d . . . . .
C10 C 0.71393(10) 0.58311(7) 0.47349(7) 0.0247(2) Uani 1 1 d . . . . .
C25 C 0.83585(11) 0.62446(7) 0.82947(8) 0.0281(2) Uani 1 1 d . . . . .
C1 C 0.57995(11) 0.66628(7) 0.59601(8) 0.0290(2) Uani 1 1 d . . . . .
C13 C 0.80799(11) 0.39439(7) 0.53746(8) 0.0273(2) Uani 1 1 d . . . . .
H13 H 0.798474 0.336646 0.554923 0.033 Uiso 1 1 calc R U . . .
C3 C 0.45373(11) 0.75405(7) 0.47192(8) 0.0290(2) Uani 1 1 d . . . . .
C14 C 0.85048(11) 0.40449(7) 0.45682(8) 0.0274(2) Uani 1 1 d . . . . .
C9 C 0.62563(11) 0.64960(7) 0.43793(8) 0.0273(2) Uani 1 1 d . . . . .
H9 H 0.613169 0.671144 0.373522 0.033 Uiso 1 1 calc R U . . .
C24 C 0.86264(12) 0.63020(8) 0.93339(8) 0.0323(2) Uani 1 1 d . . . . .
H24 H 0.944246 0.650182 0.973401 0.039 Uiso 1 1 calc R U . . .
C22 C 0.65046(12) 0.57511(8) 0.91784(8) 0.0305(2) Uani 1 1 d . . . . .
H22 H 0.588202 0.558526 0.947207 0.037 Uiso 1 1 calc R U . . .
C8 C 0.42988(11) 0.77088(8) 0.56240(9) 0.0314(2) Uani 1 1 d . . . . .
C4 C 0.38389(12) 0.80024(8) 0.38520(9) 0.0335(3) Uani 1 1 d . . . . .
H4 H 0.398625 0.790561 0.324333 0.040 Uiso 1 1 calc R U . . .
C23 C 0.77057(13) 0.60686(8) 0.97848(8) 0.0334(3) Uani 1 1 d . . . . .
C7 C 0.33987(13) 0.83227(9) 0.57128(10) 0.0380(3) Uani 1 1 d . . . . .
H7 H 0.326649 0.843255 0.632451 0.046 Uiso 1 1 calc R U . . .
C19 C 0.81983(14) 0.63511(9) 0.34621(9) 0.0363(3) Uani 1 1 d . . . . .
H19A H 0.891511 0.620173 0.322897 0.054 Uiso 1 1 calc R U . . .
H19B H 0.839044 0.688871 0.383527 0.054 Uiso 1 1 calc R U . . .
H19C H 0.741719 0.642137 0.289553 0.054 Uiso 1 1 calc R U . . .
C6 C 0.27054(12) 0.87645(9) 0.48411(11) 0.0399(3) Uani 1 1 d . . . . .
H6 H 0.208074 0.917550 0.486532 0.048 Uiso 1 1 calc R U . . .
C26 C 0.49086(12) 0.53015(9) 0.75198(9) 0.0371(3) Uani 1 1 d . . . . .
H26A H 0.437704 0.575703 0.711870 0.056 Uiso 1 1 calc R U . . .
H26B H 0.447558 0.505890 0.795878 0.056 Uiso 1 1 calc R U . . .
H26C H 0.504326 0.485040 0.708727 0.056 Uiso 1 1 calc R U . . .
C18 C 0.89899(14) 0.32537(8) 0.41487(10) 0.0371(3) Uani 1 1 d . . . . .
H18A H 0.849221 0.318707 0.344941 0.056 Uiso 1 1 calc R U . . .
H18B H 0.888827 0.274051 0.451133 0.056 Uiso 1 1 calc R U . . .
H18C H 0.989771 0.333056 0.421882 0.056 Uiso 1 1 calc R U . . .
C28 C 0.93772(12) 0.65346(10) 0.78362(10) 0.0391(3) Uani 1 1 d . . . . .
H28A H 0.969810 0.603467 0.757359 0.059 Uiso 1 1 calc R U . . .
H28B H 1.008886 0.681196 0.834233 0.059 Uiso 1 1 calc R U . . .
H28C H 0.899272 0.694172 0.730113 0.059 Uiso 1 1 calc R U . . .
C5 C 0.29218(12) 0.86079(9) 0.39270(10) 0.0384(3) Uani 1 1 d . . . . .
H5 H 0.243934 0.891698 0.335707 0.046 Uiso 1 1 calc R U . . .
C17 C 0.78632(15) 0.41964(8) 0.70189(9) 0.0394(3) Uani 1 1 d . . . . .
H17A H 0.842371 0.455460 0.754469 0.059 Uiso 1 1 calc R U . . .
H17B H 0.822464 0.361780 0.706262 0.059 Uiso 1 1 calc R U . . .
H17C H 0.701015 0.416640 0.709175 0.059 Uiso 1 1 calc R U . . .
C27 C 0.79845(17) 0.61653(11) 1.09045(9) 0.0494(4) Uani 1 1 d . . . . .
H27A H 0.891363 0.617240 1.123735 0.074 Uiso 1 1 calc R U . . .
H27B H 0.760578 0.568200 1.114976 0.074 Uiso 1 1 calc R U . . .
H27C H 0.761160 0.670311 1.103898 0.074 Uiso 1 1 calc R U . . .
B1 B 0.67857(12) 0.59809(8) 0.64979(9) 0.0265(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
O1 C1 1.4036(13) . ?
O1 C8 1.3694(14) . ?
C12 C11 1.3888(16) . ?
C12 C13 1.4418(15) . ?
C12 C17 1.5214(15) . ?
C20 C21 1.4075(15) . ?
C20 C25 1.4065(15) . ?
C20 B1 1.5800(15) . ?
C16 C15 1.3524(16) . ?
C16 C10 1.4719(14) . ?
C16 C19 1.5139(15) . ?
C2 C1 1.3796(15) . ?
C2 C3 1.4428(16) . ?
C2 C9 1.4166(15) . ?
C15 H15 0.9300 . ?
C15 C14 1.4280(16) . ?
C11 C10 1.4986(14) . ?
C11 B1 1.5774(15) . ?
C21 C22 1.3933(14) . ?
C21 C26 1.5069(16) . ?
C10 C9 1.3718(16) . ?
C25 C24 1.3950(15) . ?
C25 C28 1.5090(16) . ?
C1 B1 1.5063(17) . ?
C13 H13 0.9300 . ?
C13 C14 1.3605(15) . ?
C3 C8 1.3987(16) . ?
C3 C4 1.3981(16) . ?
C14 C18 1.5102(16) . ?
C9 H9 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.3864(18) . ?
C22 H22 0.9300 . ?
C22 C23 1.3884(18) . ?
C8 C7 1.3846(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.3834(18) . ?
C23 C27 1.5089(16) . ?
C7 H7 0.9300 . ?
C7 C6 1.386(2) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.397(2) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C5 H5 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C8 O1 C1 106.02(8) . . ?
C11 C12 C13 128.37(10) . . ?
C11 C12 C17 121.75(10) . . ?
C13 C12 C17 109.77(10) . . ?
C21 C20 B1 121.98(9) . . ?
C25 C20 C21 118.51(9) . . ?
C25 C20 B1 119.13(9) . . ?
C15 C16 C10 127.27(10) . . ?
C15 C16 C19 116.18(10) . . ?
C10 C16 C19 116.53(10) . . ?
C1 C2 C3 107.08(10) . . ?
C1 C2 C9 121.26(10) . . ?
C9 C2 C3 131.36(10) . . ?
C16 C15 H15 115.5 . . ?
C16 C15 C14 129.06(10) . . ?
C14 C15 H15 115.5 . . ?
C12 C11 C10 122.48(9) . . ?
C12 C11 B1 119.06(9) . . ?
C10 C11 B1 117.69(9) . . ?
C20 C21 C26 120.59(9) . . ?
C22 C21 C20 120.10(10) . . ?
C22 C21 C26 119.30(10) . . ?
C16 C10 C11 123.31(9) . . ?
C9 C10 C16 116.07(9) . . ?
C9 C10 C11 120.00(9) . . ?
C20 C25 C28 120.45(10) . . ?
C24 C25 C20 119.94(10) . . ?
C24 C25 C28 119.60(10) . . ?
O1 C1 B1 126.38(9) . . ?
C2 C1 O1 110.16(10) . . ?
C2 C1 B1 123.44(10) . . ?
C12 C13 H13 115.0 . . ?
C14 C13 C12 130.03(10) . . ?
C14 C13 H13 115.0 . . ?
C8 C3 C2 105.20(10) . . ?
C4 C3 C2 135.33(11) . . ?
C4 C3 C8 119.47(11) . . ?
C15 C14 C18 115.55(10) . . ?
C13 C14 C15 125.26(10) . . ?
C13 C14 C18 119.10(10) . . ?
C2 C9 H9 118.7 . . ?
C10 C9 C2 122.50(10) . . ?
C10 C9 H9 118.7 . . ?
C25 C24 H24 119.2 . . ?
C23 C24 C25 121.60(11) . . ?
C23 C24 H24 119.2 . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.45(11) . . ?
C23 C22 H22 119.3 . . ?
O1 C8 C3 111.51(10) . . ?
O1 C8 C7 125.36(11) . . ?
C7 C8 C3 123.13(11) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 C3 117.97(12) . . ?
C5 C4 H4 121.0 . . ?
C24 C23 C22 118.38(10) . . ?
C24 C23 C27 121.27(12) . . ?
C22 C23 C27 120.34(12) . . ?
C8 C7 H7 121.8 . . ?
C8 C7 C6 116.42(12) . . ?
C6 C7 H7 121.8 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C7 C6 H6 119.2 . . ?
C7 C6 C5 121.63(12) . . ?
C5 C6 H6 119.2 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C5 C6 121.37(12) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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 . . ?
C11 B1 C20 131.02(10) . . ?
C1 B1 C20 116.75(9) . . ?
C1 B1 C11 112.21(9) . . ?

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
O1 C1 B1 C20 -7.48(17) . . . . ?
O1 C1 B1 C11 174.02(10) . . . . ?
O1 C8 C7 C6 -178.51(11) . . . . ?
C12 C11 C10 C16 -35.79(16) . . . . ?
C12 C11 C10 C9 153.56(11) . . . . ?
C12 C11 B1 C20 29.61(17) . . . . ?
C12 C11 B1 C1 -152.18(10) . . . . ?
C12 C13 C14 C15 -6.4(2) . . . . ?
C12 C13 C14 C18 169.96(11) . . . . ?
C20 C21 C22 C23 -0.63(18) . . . . ?
C20 C25 C24 C23 -0.95(18) . . . . ?
C16 C15 C14 C13 -20.69(19) . . . . ?
C16 C15 C14 C18 162.88(11) . . . . ?
C16 C10 C9 C2 -168.87(10) . . . . ?
C2 C1 B1 C20 170.82(10) . . . . ?
C2 C1 B1 C11 -7.67(16) . . . . ?
C2 C3 C8 O1 -0.19(13) . . . . ?
C2 C3 C8 C7 -179.97(11) . . . . ?
C2 C3 C4 C5 178.78(12) . . . . ?
C15 C16 C10 C11 33.38(16) . . . . ?
C15 C16 C10 C9 -155.63(11) . . . . ?
C11 C12 C13 C14 26.4(2) . . . . ?
C11 C10 C9 C2 2.44(16) . . . . ?
C21 C20 C25 C24 -0.49(16) . . . . ?
C21 C20 C25 C28 -179.42(11) . . . . ?
C21 C20 B1 C11 -115.84(14) . . . . ?
C21 C20 B1 C1 66.01(14) . . . . ?
C21 C22 C23 C24 -0.79(18) . . . . ?
C21 C22 C23 C27 178.43(12) . . . . ?
C10 C16 C15 C14 4.92(19) . . . . ?
C10 C11 B1 C20 -160.16(11) . . . . ?
C10 C11 B1 C1 18.05(14) . . . . ?
C25 C20 C21 C22 1.26(16) . . . . ?
C25 C20 C21 C26 -177.52(11) . . . . ?
C25 C20 B1 C11 71.45(16) . . . . ?
C25 C20 B1 C1 -106.70(12) . . . . ?
C25 C24 C23 C22 1.58(18) . . . . ?
C25 C24 C23 C27 -177.63(12) . . . . ?
C1 O1 C8 C3 -0.81(13) . . . . ?
C1 O1 C8 C7 178.96(12) . . . . ?
C1 C2 C3 C8 1.14(12) . . . . ?
C1 C2 C3 C4 -178.29(13) . . . . ?
C1 C2 C9 C10 9.23(17) . . . . ?
C13 C12 C11 C10 -0.64(18) . . . . ?
C13 C12 C11 B1 169.10(11) . . . . ?
C3 C2 C1 O1 -1.69(13) . . . . ?
C3 C2 C1 B1 179.77(11) . . . . ?
C3 C2 C9 C10 -177.91(11) . . . . ?
C3 C8 C7 C6 1.24(19) . . . . ?
C3 C4 C5 C6 0.76(18) . . . . ?
C9 C2 C1 O1 172.71(10) . . . . ?
C9 C2 C1 B1 -5.83(18) . . . . ?
C9 C2 C3 C8 -172.48(12) . . . . ?
C9 C2 C3 C4 8.1(2) . . . . ?
C8 O1 C1 C2 1.56(13) . . . . ?
C8 O1 C1 B1 -179.95(11) . . . . ?
C8 C3 C4 C5 -0.59(17) . . . . ?
C8 C7 C6 C5 -1.05(19) . . . . ?
C4 C3 C8 O1 179.35(10) . . . . ?
C4 C3 C8 C7 -0.43(18) . . . . ?
C7 C6 C5 C4 0.1(2) . . . . ?
C19 C16 C15 C14 -173.60(11) . . . . ?
C19 C16 C10 C11 -148.10(11) . . . . ?
C19 C16 C10 C9 22.89(14) . . . . ?
C26 C21 C22 C23 178.17(12) . . . . ?
C28 C25 C24 C23 177.99(12) . . . . ?
C17 C12 C11 C10 -176.58(11) . . . . ?
C17 C12 C11 B1 -6.84(16) . . . . ?
C17 C12 C13 C14 -157.24(13) . . . . ?
B1 C20 C21 C22 -171.50(10) . . . . ?
B1 C20 C21 C26 9.72(17) . . . . ?
B1 C20 C25 C24 172.48(10) . . . . ?
B1 C20 C25 C28 -6.45(16) . . . . ?
B1 C11 C10 C16 154.34(10) . . . . ?
B1 C11 C10 C9 -16.32(15) . . . . ?

_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 1.727
_oxdiff_exptl_absorpt_empirical_full_min 0.710
####################################################################### 
# 
# 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_a_a
_database_code_depnum_ccdc_archive 'CCDC 2456758'
loop_
_audit_author_name
_audit_author_address
'Hai-Jun Li'
;Zhengzhou University
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_date             2025-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 B O'
_chemical_formula_sum            'C28 H27 B O'
_chemical_formula_weight         390.30
_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'
O O 0.0106 0.0060 '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                   8.2330(5)
_cell_length_b                   11.8475(8)
_cell_length_c                   11.8841(8)
_cell_angle_alpha                91.103(2)
_cell_angle_beta                 101.962(2)
_cell_angle_gamma                98.061(2)
_cell_volume                     1121.41(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9420
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6338
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1509 before and 0.0664 after correction.
The Ratio of minimum to maximum transmission is 0.8501.
The λ/2 correction factor is Not present.
;
_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    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30669
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.557
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3672
_reflns_number_total             5128
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.198(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.023
_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)+(0.1037P)²+0.2387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1936
_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:
 C13(H00B), C15(H00C), C24(H00D), C22(H00H), C6(H00K), C7(H00O), C9(H00P),
 C8(H00Z)
2.b Idealised Me refined as rotating group:
 C19(H00A,H00E,H00F), C28(H00G,H00I,H00J), C18(H00L,H00M,H00N), C26(H00Q,H00R,
 H00S), C17(H00U,H00V,H00W), C27(H00X,H00Y,H)
2.c :
 C4(H00T)
;
_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
O1 O 0.07229(16) 0.68034(11) 0.09351(10) 0.0594(3) Uani 1 1 d . . . . .
C11 C 0.2655(2) 0.73846(14) 0.42225(13) 0.0498(4) Uani 1 1 d . . . . .
C2 C 0.0348(2) 0.83433(15) 0.19468(14) 0.0527(4) Uani 1 1 d . . . . .
C1 C 0.1150(2) 0.73992(15) 0.20050(13) 0.0529(4) Uani 1 1 d . . . . .
C20 C 0.3829(2) 0.63235(14) 0.25079(13) 0.0509(4) Uani 1 1 d . . . . .
C16 C 0.1271(2) 0.71298(15) 0.47493(14) 0.0532(4) Uani 1 1 d . . . . .
C25 C 0.4155(2) 0.52715(14) 0.29603(14) 0.0548(4) Uani 1 1 d . . . . .
C10 C -0.0338(2) 0.73948(16) 0.02167(14) 0.0557(4) Uani 1 1 d . . . . .
C12 C 0.4134(2) 0.80276(15) 0.48740(15) 0.0543(4) Uani 1 1 d . . . . .
C3 C 0.0423(2) 0.91711(16) 0.28410(15) 0.0623(5) Uani 1 1 d . . . . .
C13 C 0.4170(2) 0.84231(16) 0.59914(15) 0.0605(5) Uani 1 1 d . . . . .
H00B H 0.514006 0.886812 0.640328 0.073 Uiso 1 1 calc R U . . .
C15 C 0.1385(2) 0.75139(16) 0.58779(15) 0.0590(4) Uani 1 1 d . . . . .
H00C H 0.047290 0.731984 0.622048 0.071 Uiso 1 1 calc R U . . .
C24 C 0.5339(2) 0.46967(16) 0.25967(16) 0.0619(5) Uani 1 1 d . . . . .
H00D H 0.554647 0.400298 0.290634 0.074 Uiso 1 1 calc R U . . .
C5 C -0.0595(2) 0.83656(15) 0.07839(14) 0.0524(4) Uani 1 1 d . . . . .
C21 C 0.4708(2) 0.67659(16) 0.16749(15) 0.0572(4) Uani 1 1 d . . . . .
C23 C 0.6211(2) 0.51353(17) 0.17869(17) 0.0634(5) Uani 1 1 d . . . . .
C22 C 0.5872(2) 0.61626(17) 0.13343(16) 0.0625(5) Uani 1 1 d . . . . .
H00H H 0.644153 0.646147 0.078265 0.075 Uiso 1 1 calc R U . . .
C19 C -0.0349(2) 0.64204(19) 0.41308(17) 0.0690(5) Uani 1 1 d . . . . .
H00A H -0.103516 0.689960 0.366408 0.103 Uiso 1 1 calc R U . . .
H00E H -0.093643 0.607646 0.468535 0.103 Uiso 1 1 calc R U . . .
H00F H -0.010420 0.583398 0.364982 0.103 Uiso 1 1 calc R U . . .
C14 C 0.2813(3) 0.81760(16) 0.65092(15) 0.0621(5) Uani 1 1 d . . . . .
C6 C -0.1613(2) 0.91020(18) 0.01817(16) 0.0619(5) Uani 1 1 d . . . . .
H00K H -0.180401 0.976049 0.054102 0.074 Uiso 1 1 calc R U . . .
C28 C 0.3206(3) 0.47103(17) 0.38066(18) 0.0684(5) Uani 1 1 d . . . . .
H00G H 0.332287 0.522515 0.446164 0.103 Uiso 1 1 calc R U . . .
H00I H 0.365031 0.402742 0.405263 0.103 Uiso 1 1 calc R U . . .
H00J H 0.203996 0.452063 0.344471 0.103 Uiso 1 1 calc R U . . .
C18 C 0.2900(3) 0.8614(2) 0.77225(17) 0.0828(7) Uani 1 1 d . . . . .
H00L H 0.376316 0.830180 0.824076 0.124 Uiso 1 1 calc R U . . .
H00M H 0.183983 0.838675 0.793036 0.124 Uiso 1 1 calc R U . . .
H00N H 0.315348 0.943144 0.776942 0.124 Uiso 1 1 calc R U . . .
C7 C -0.2320(3) 0.8821(2) -0.09528(17) 0.0714(5) Uani 1 1 d . . . . .
H00O H -0.298056 0.930735 -0.137437 0.086 Uiso 1 1 calc R U . . .
C9 C -0.1080(3) 0.7086(2) -0.09221(16) 0.0720(5) Uani 1 1 d . . . . .
H00P H -0.091678 0.641774 -0.127918 0.086 Uiso 1 1 calc R U . . .
C26 C 0.4498(3) 0.79027(19) 0.11599(19) 0.0758(6) Uani 1 1 d . . . . .
H00Q H 0.349058 0.782114 0.057122 0.114 Uiso 1 1 calc R U . . .
H00R H 0.544574 0.816488 0.083026 0.114 Uiso 1 1 calc R U . . .
H00S H 0.442543 0.844635 0.175031 0.114 Uiso 1 1 calc R U . . .
C4 C 0.0402(4) 0.9889(2) 0.3531(2) 0.0881(7) Uani 1 1 d . . . . .
H00T H 0.038454 1.045748 0.407766 0.106 Uiso 1 1 calc R U . . .
C17 C 0.5684(3) 0.8349(2) 0.4392(2) 0.0772(6) Uani 1 1 d . . . . .
H00U H 0.606976 0.766966 0.416460 0.116 Uiso 1 1 calc R U . . .
H00V H 0.654715 0.878210 0.496989 0.116 Uiso 1 1 calc R U . . .
H00W H 0.542039 0.880112 0.373500 0.116 Uiso 1 1 calc R U . . .
C27 C 0.7497(3) 0.4515(2) 0.1404(2) 0.0838(7) Uani 1 1 d . . . . .
H00X H 0.789525 0.400768 0.198420 0.126 Uiso 1 1 calc R U . . .
H00Y H 0.842148 0.505914 0.128951 0.126 Uiso 1 1 calc R U . . .
H H 0.699425 0.408414 0.069538 0.126 Uiso 1 1 calc R U . . .
C8 C -0.2071(3) 0.7822(2) -0.14930(17) 0.0790(6) Uani 1 1 d . . . . .
H00Z H -0.259256 0.765049 -0.226127 0.095 Uiso 1 1 calc R U . . .
B1 B 0.2546(2) 0.70058(16) 0.29325(16) 0.0498(4) 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
O1 C1 1.3961(19) . ?
O1 C10 1.367(2) . ?
C11 C16 1.411(2) . ?
C11 C12 1.410(2) . ?
C11 B1 1.570(2) . ?
C2 C1 1.372(2) . ?
C2 C3 1.418(2) . ?
C2 C5 1.441(2) . ?
C1 B1 1.548(3) . ?
C20 C25 1.405(2) . ?
C20 C21 1.410(2) . ?
C20 B1 1.572(2) . ?
C16 C15 1.388(2) . ?
C16 C19 1.510(3) . ?
C25 C24 1.397(2) . ?
C25 C28 1.507(3) . ?
C10 C5 1.386(3) . ?
C10 C9 1.384(2) . ?
C12 C13 1.393(2) . ?
C12 C17 1.509(3) . ?
C3 C4 1.175(3) . ?
C13 H00B 0.9300 . ?
C13 C14 1.384(3) . ?
C15 H00C 0.9300 . ?
C15 C14 1.383(3) . ?
C24 H00D 0.9300 . ?
C24 C23 1.383(3) . ?
C5 C6 1.399(2) . ?
C21 C22 1.391(3) . ?
C21 C26 1.507(3) . ?
C23 C22 1.381(3) . ?
C23 C27 1.507(3) . ?
C22 H00H 0.9300 . ?
C19 H00A 0.9600 . ?
C19 H00E 0.9600 . ?
C19 H00F 0.9600 . ?
C14 C18 1.507(2) . ?
C6 H00K 0.9300 . ?
C6 C7 1.368(3) . ?
C28 H00G 0.9600 . ?
C28 H00I 0.9600 . ?
C28 H00J 0.9600 . ?
C18 H00L 0.9600 . ?
C18 H00M 0.9600 . ?
C18 H00N 0.9600 . ?
C7 H00O 0.9300 . ?
C7 C8 1.396(3) . ?
C9 H00P 0.9300 . ?
C9 C8 1.371(3) . ?
C26 H00Q 0.9600 . ?
C26 H00R 0.9600 . ?
C26 H00S 0.9600 . ?
C4 H00T 0.9300 . ?
C17 H00U 0.9600 . ?
C17 H00V 0.9600 . ?
C17 H00W 0.9600 . ?
C27 H00X 0.9600 . ?
C27 H00Y 0.9600 . ?
C27 H 0.9600 . ?
C8 H00Z 0.9300 . ?

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
C10 O1 C1 107.04(13) . . ?
C16 C11 B1 121.32(15) . . ?
C12 C11 C16 118.19(15) . . ?
C12 C11 B1 120.46(15) . . ?
C1 C2 C3 127.64(16) . . ?
C1 C2 C5 107.40(15) . . ?
C3 C2 C5 124.95(16) . . ?
O1 C1 B1 117.52(14) . . ?
C2 C1 O1 109.27(14) . . ?
C2 C1 B1 132.55(15) . . ?
C25 C20 C21 118.31(15) . . ?
C25 C20 B1 121.12(14) . . ?
C21 C20 B1 120.57(15) . . ?
C11 C16 C19 121.98(15) . . ?
C15 C16 C11 119.98(16) . . ?
C15 C16 C19 118.03(16) . . ?
C20 C25 C28 121.64(16) . . ?
C24 C25 C20 120.16(16) . . ?
C24 C25 C28 118.15(16) . . ?
O1 C10 C5 110.76(14) . . ?
O1 C10 C9 125.83(17) . . ?
C9 C10 C5 123.40(18) . . ?
C11 C12 C17 122.44(16) . . ?
C13 C12 C11 119.68(16) . . ?
C13 C12 C17 117.83(16) . . ?
C4 C3 C2 175.4(2) . . ?
C12 C13 H00B 118.9 . . ?
C14 C13 C12 122.20(17) . . ?
C14 C13 H00B 118.9 . . ?
C16 C15 H00C 118.9 . . ?
C14 C15 C16 122.12(17) . . ?
C14 C15 H00C 118.9 . . ?
C25 C24 H00D 119.2 . . ?
C23 C24 C25 121.52(17) . . ?
C23 C24 H00D 119.2 . . ?
C10 C5 C2 105.48(15) . . ?
C10 C5 C6 119.35(16) . . ?
C6 C5 C2 135.16(17) . . ?
C20 C21 C26 122.79(16) . . ?
C22 C21 C20 119.61(17) . . ?
C22 C21 C26 117.55(16) . . ?
C24 C23 C27 121.3(2) . . ?
C22 C23 C24 118.11(17) . . ?
C22 C23 C27 120.6(2) . . ?
C21 C22 H00H 118.9 . . ?
C23 C22 C21 122.29(17) . . ?
C23 C22 H00H 118.9 . . ?
C16 C19 H00A 109.5 . . ?
C16 C19 H00E 109.5 . . ?
C16 C19 H00F 109.5 . . ?
H00A C19 H00E 109.5 . . ?
H00A C19 H00F 109.5 . . ?
H00E C19 H00F 109.5 . . ?
C13 C14 C18 120.75(19) . . ?
C15 C14 C13 117.77(16) . . ?
C15 C14 C18 121.48(19) . . ?
C5 C6 H00K 121.1 . . ?
C7 C6 C5 117.78(19) . . ?
C7 C6 H00K 121.1 . . ?
C25 C28 H00G 109.5 . . ?
C25 C28 H00I 109.5 . . ?
C25 C28 H00J 109.5 . . ?
H00G C28 H00I 109.5 . . ?
H00G C28 H00J 109.5 . . ?
H00I C28 H00J 109.5 . . ?
C14 C18 H00L 109.5 . . ?
C14 C18 H00M 109.5 . . ?
C14 C18 H00N 109.5 . . ?
H00L C18 H00M 109.5 . . ?
H00L C18 H00N 109.5 . . ?
H00M C18 H00N 109.5 . . ?
C6 C7 H00O 119.2 . . ?
C6 C7 C8 121.54(19) . . ?
C8 C7 H00O 119.2 . . ?
C10 C9 H00P 122.0 . . ?
C8 C9 C10 116.1(2) . . ?
C8 C9 H00P 122.0 . . ?
C21 C26 H00Q 109.5 . . ?
C21 C26 H00R 109.5 . . ?
C21 C26 H00S 109.5 . . ?
H00Q C26 H00R 109.5 . . ?
H00Q C26 H00S 109.5 . . ?
H00R C26 H00S 109.5 . . ?
C3 C4 H00T 180.0 . . ?
C12 C17 H00U 109.5 . . ?
C12 C17 H00V 109.5 . . ?
C12 C17 H00W 109.5 . . ?
H00U C17 H00V 109.5 . . ?
H00U C17 H00W 109.5 . . ?
H00V C17 H00W 109.5 . . ?
C23 C27 H00X 109.5 . . ?
C23 C27 H00Y 109.5 . . ?
C23 C27 H 109.5 . . ?
H00X C27 H00Y 109.5 . . ?
H00X C27 H 109.5 . . ?
H00Y C27 H 109.5 . . ?
C7 C8 H00Z 119.1 . . ?
C9 C8 C7 121.81(19) . . ?
C9 C8 H00Z 119.1 . . ?
C11 B1 C20 124.44(14) . . ?
C1 B1 C11 117.87(15) . . ?
C1 B1 C20 117.56(14) . . ?

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
O1 C1 B1 C11 -161.14(14) . . . . ?
O1 C1 B1 C20 22.9(2) . . . . ?
O1 C10 C5 C2 -1.67(19) . . . . ?
O1 C10 C5 C6 178.35(14) . . . . ?
O1 C10 C9 C8 -178.41(18) . . . . ?
C11 C16 C15 C14 1.9(3) . . . . ?
C11 C12 C13 C14 2.2(3) . . . . ?
C2 C1 B1 C11 29.3(3) . . . . ?
C2 C1 B1 C20 -146.68(18) . . . . ?
C2 C5 C6 C7 -179.76(18) . . . . ?
C1 O1 C10 C5 0.80(19) . . . . ?
C1 O1 C10 C9 -178.85(18) . . . . ?
C1 C2 C5 C10 1.91(19) . . . . ?
C1 C2 C5 C6 -178.12(19) . . . . ?
C20 C25 C24 C23 -0.3(3) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C16 C11 C12 C13 -2.2(2) . . . . ?
C16 C11 C12 C17 -179.82(17) . . . . ?
C16 C11 B1 C1 56.4(2) . . . . ?
C16 C11 B1 C20 -127.89(18) . . . . ?
C16 C15 C14 C13 -2.0(3) . . . . ?
C16 C15 C14 C18 178.27(18) . . . . ?
C25 C20 C21 C22 -0.6(3) . . . . ?
C25 C20 C21 C26 -178.02(18) . . . . ?
C25 C20 B1 C11 56.1(2) . . . . ?
C25 C20 B1 C1 -128.23(17) . . . . ?
C25 C24 C23 C22 -0.5(3) . . . . ?
C25 C24 C23 C27 179.54(18) . . . . ?
C10 O1 C1 C2 0.47(18) . . . . ?
C10 O1 C1 B1 -171.38(14) . . . . ?
C10 C5 C6 C7 0.2(3) . . . . ?
C10 C9 C8 C7 -0.3(3) . . . . ?
C12 C11 C16 C15 0.2(2) . . . . ?
C12 C11 C16 C19 -178.36(16) . . . . ?
C12 C11 B1 C1 -121.32(17) . . . . ?
C12 C11 B1 C20 54.4(2) . . . . ?
C12 C13 C14 C15 -0.1(3) . . . . ?
C12 C13 C14 C18 179.69(18) . . . . ?
C3 C2 C1 O1 179.39(17) . . . . ?
C3 C2 C1 B1 -10.4(3) . . . . ?
C3 C2 C5 C10 -178.93(17) . . . . ?
C3 C2 C5 C6 1.0(3) . . . . ?
C24 C23 C22 C21 0.7(3) . . . . ?
C5 C2 C1 O1 -1.49(19) . . . . ?
C5 C2 C1 B1 168.69(17) . . . . ?
C5 C10 C9 C8 2.0(3) . . . . ?
C5 C6 C7 C8 1.4(3) . . . . ?
C21 C20 C25 C24 0.9(2) . . . . ?
C21 C20 C25 C28 -176.76(17) . . . . ?
C21 C20 B1 C11 -122.77(18) . . . . ?
C21 C20 B1 C1 52.9(2) . . . . ?
C19 C16 C15 C14 -179.47(18) . . . . ?
C6 C7 C8 C9 -1.4(3) . . . . ?
C28 C25 C24 C23 177.36(17) . . . . ?
C9 C10 C5 C2 177.98(17) . . . . ?
C9 C10 C5 C6 -2.0(3) . . . . ?
C26 C21 C22 C23 177.36(18) . . . . ?
C17 C12 C13 C14 179.90(18) . . . . ?
C27 C23 C22 C21 -179.28(18) . . . . ?
B1 C11 C16 C15 -177.53(15) . . . . ?
B1 C11 C16 C19 3.9(3) . . . . ?
B1 C11 C12 C13 175.61(15) . . . . ?
B1 C11 C12 C17 -2.0(3) . . . . ?
B1 C20 C25 C24 -178.00(15) . . . . ?
B1 C20 C25 C28 4.4(2) . . . . ?
B1 C20 C21 C22 178.26(16) . . . . ?
B1 C20 C21 C26 0.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_jd46lhj3-2_auto
_database_code_depnum_ccdc_archive 'CCDC 2456756'
loop_
_audit_author_name
_audit_author_address
'Hai-Jun Li'
;Zhengzhou University
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_date             2025-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 B S'
_chemical_formula_sum            'C28 H27 B S'
_chemical_formula_weight         406.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S B'
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'
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                   12.1969(5)
_cell_length_b                   9.4547(4)
_cell_length_c                   19.6469(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.155(3)
_cell_angle_gamma                90
_cell_volume                     2259.69(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.9610
_cell_measurement_theta_min      1.8940
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16361
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         1.905
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  95.00   0.50    1.10    --   22.51-154.00 -93.00  120
  2  ω     30.00  89.00   0.50    1.10    --   22.51-121.00  65.00  118
  3  ω    -48.00  28.00   0.50    1.10    --   22.51 -19.00 -60.00  152
  4  ω    -13.00  41.00   0.50    1.10    --  -20.24  19.00-120.00  108
  5  ω    -21.00   4.00   0.50    1.10    --  -20.24  19.00-180.00   50
  6  ω    -94.00 -69.00   0.50    1.10    --  -20.24 154.00 -53.00   50
  7  ω    -74.00 -49.00   0.50    1.10    --  -20.24 121.00 147.00   50
  8  ω    -23.00  60.00   0.50    1.10    --  -20.24  19.00 120.00  166
  9  ω    -93.00 -67.00   0.50    1.10    --  -20.24-154.00 -93.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0431462000
_diffrn_orient_matrix_UB_12      0.0206005000
_diffrn_orient_matrix_UB_13      -0.0202318000
_diffrn_orient_matrix_UB_21      0.0076469000
_diffrn_orient_matrix_UB_22      -0.0715801000
_diffrn_orient_matrix_UB_23      -0.0093295000
_diffrn_orient_matrix_UB_31      -0.0385111000
_diffrn_orient_matrix_UB_32      0.0087675000
_diffrn_orient_matrix_UB_33      -0.0285202000
_diffrn_oxdiff_ac3_digest_hkl    4144b19769a41e573909753b1349c87127bd4f
_diffrn_oxdiff_digest_hkl        
;
43612e94c0776f324fa42f1e8682d04ffc88f0
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4114
_reflns_number_total             5029
_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 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.054
_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)+(0.0872P)²+1.9993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1673
_refine_ls_wR_factor_ref         0.1778
_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:
 C22(H22), C24(H24), C15(H15), C13(H13), C6(H6), C8(H8), C9(H9), C7(H7)
2.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C28(H28A,H28B,
 H28C), C27(H27A,H27B,H27C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.77799(5) 0.05237(6) 0.52454(3) 0.03592(19) Uani 1 1 d . . . . .
C11 C 0.75916(17) 0.4354(2) 0.41689(10) 0.0267(4) Uani 1 1 d . . . . .
C20 C 0.64179(17) 0.1876(2) 0.38989(10) 0.0264(4) Uani 1 1 d . . . . .
C21 C 0.54136(17) 0.1334(2) 0.41031(10) 0.0273(4) Uani 1 1 d . . . . .
C12 C 0.68548(17) 0.5467(2) 0.39990(10) 0.0287(5) Uani 1 1 d . . . . .
C16 C 0.87312(18) 0.4630(2) 0.41770(11) 0.0303(5) Uani 1 1 d . . . . .
C3 C 0.75513(17) 0.4464(3) 0.57772(10) 0.0381(6) Uani 1 1 d . . . . .
C1 C 0.75260(17) 0.2336(2) 0.51158(11) 0.0279(4) Uani 1 1 d . . . . .
C25 C 0.67555(18) 0.1461(2) 0.32553(11) 0.0307(5) Uani 1 1 d . . . . .
C22 C 0.48078(18) 0.0387(2) 0.36821(11) 0.0310(5) Uani 1 1 d . . . . .
H22 H 0.412598 0.004767 0.382126 0.037 Uiso 1 1 calc R U . . .
C2 C 0.77083(17) 0.3100(3) 0.57098(11) 0.0344(5) Uani 1 1 d . . . . .
C23 C 0.51676(18) -0.0074(2) 0.30676(11) 0.0321(5) Uani 1 1 d . . . . .
C5 C 0.80651(17) 0.2209(3) 0.62921(11) 0.0334(5) Uani 1 1 d . . . . .
C24 C 0.6130(2) 0.0492(2) 0.28568(11) 0.0340(5) Uani 1 1 d . . . . .
H24 H 0.637340 0.021300 0.242828 0.041 Uiso 1 1 calc R U . . .
C26 C 0.49381(18) 0.1818(3) 0.47498(11) 0.0334(5) Uani 1 1 d . . . . .
H26A H 0.550703 0.177807 0.512803 0.050 Uiso 1 1 calc R U . . .
H26B H 0.432564 0.119872 0.484975 0.050 Uiso 1 1 calc R U . . .
H26C H 0.467210 0.279165 0.469258 0.050 Uiso 1 1 calc R U . . .
C10 C 0.81504(18) 0.0804(3) 0.61090(12) 0.0355(5) Uani 1 1 d . . . . .
C15 C 0.90911(19) 0.5972(3) 0.40114(12) 0.0367(5) Uani 1 1 d . . . . .
H15 H 0.985757 0.613430 0.399625 0.044 Uiso 1 1 calc R U . . .
C17 C 0.56281(18) 0.5252(3) 0.39815(13) 0.0352(5) Uani 1 1 d . . . . .
H17A H 0.541214 0.449264 0.365957 0.053 Uiso 1 1 calc R U . . .
H17B H 0.525340 0.612921 0.383565 0.053 Uiso 1 1 calc R U . . .
H17C H 0.542150 0.499333 0.443807 0.053 Uiso 1 1 calc R U . . .
C13 C 0.7250(2) 0.6815(3) 0.38689(12) 0.0358(5) Uani 1 1 d . . . . .
H13 H 0.674282 0.756678 0.377955 0.043 Uiso 1 1 calc R U . . .
C14 C 0.8367(2) 0.7083(3) 0.38672(13) 0.0393(6) Uani 1 1 d . . . . .
C19 C 0.95855(18) 0.3493(3) 0.43322(13) 0.0380(5) Uani 1 1 d . . . . .
H19A H 0.929360 0.278371 0.463445 0.057 Uiso 1 1 calc R U . . .
H19B H 1.024928 0.391951 0.455665 0.057 Uiso 1 1 calc R U . . .
H19C H 0.976736 0.304073 0.390600 0.057 Uiso 1 1 calc R U . . .
C6 C 0.83424(19) 0.2638(3) 0.69692(12) 0.0385(5) Uani 1 1 d . . . . .
H6 H 0.828878 0.360296 0.709681 0.046 Uiso 1 1 calc R U . . .
C28 C 0.7806(2) 0.1991(3) 0.29844(13) 0.0440(6) Uani 1 1 d . . . . .
H28A H 0.777183 0.302241 0.293629 0.066 Uiso 1 1 calc R U . . .
H28B H 0.789834 0.156133 0.253828 0.066 Uiso 1 1 calc R U . . .
H28C H 0.843028 0.173476 0.330250 0.066 Uiso 1 1 calc R U . . .
C8 C 0.8759(2) 0.0217(3) 0.72547(14) 0.0466(7) Uani 1 1 d . . . . .
H8 H 0.898929 -0.046404 0.759075 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4535(2) -0.1166(3) 0.26382(14) 0.0441(6) Uani 1 1 d . . . . .
H27A H 0.492291 -0.207355 0.267441 0.066 Uiso 1 1 calc R U . . .
H27B H 0.447142 -0.085854 0.216068 0.066 Uiso 1 1 calc R U . . .
H27C H 0.379855 -0.127560 0.280096 0.066 Uiso 1 1 calc R U . . .
C9 C 0.8500(2) -0.0223(3) 0.65925(13) 0.0426(6) Uani 1 1 d . . . . .
H9 H 0.855608 -0.119015 0.646838 0.051 Uiso 1 1 calc R U . . .
C7 C 0.8693(2) 0.1630(3) 0.74430(13) 0.0456(6) Uani 1 1 d . . . . .
H7 H 0.889052 0.190279 0.790097 0.055 Uiso 1 1 calc R U . . .
C4 C 0.7398(2) 0.5782(3) 0.58648(14) 0.0456(6) Uani 1 1 d . . . . .
B1 B 0.71582(18) 0.2868(3) 0.43807(11) 0.0261(5) Uani 1 1 d . . . . .
C18 C 0.8784(3) 0.8531(3) 0.36933(18) 0.0571(8) Uani 1 1 d . . . . .
H18A H 0.943229 0.876035 0.399726 0.086 Uiso 1 1 calc R U . . .
H18B H 0.820769 0.923369 0.375069 0.086 Uiso 1 1 calc R U . . .
H18C H 0.898315 0.853870 0.321892 0.086 Uiso 1 1 calc R U . . .
H4 H 0.727(3) 0.681(4) 0.5895(17) 0.065(10) Uiso 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 C1 1.756(2) . ?
S1 C10 1.744(2) . ?
C11 C12 1.408(3) . ?
C11 C16 1.413(3) . ?
C11 B1 1.568(3) . ?
C20 C21 1.413(3) . ?
C20 C25 1.413(3) . ?
C20 B1 1.571(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.506(3) . ?
C12 C17 1.508(3) . ?
C12 C13 1.393(3) . ?
C16 C15 1.389(3) . ?
C16 C19 1.512(3) . ?
C3 C2 1.312(4) . ?
C3 C4 1.273(4) . ?
C1 C2 1.377(3) . ?
C1 B1 1.564(3) . ?
C25 C24 1.396(3) . ?
C25 C28 1.508(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C2 C5 1.462(3) . ?
C23 C24 1.380(3) . ?
C23 C27 1.510(3) . ?
C5 C10 1.382(4) . ?
C5 C6 1.408(3) . ?
C24 H24 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C10 C9 1.403(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C14 C18 1.508(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.378(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C8 H8 0.9500 . ?
C8 C9 1.381(4) . ?
C8 C7 1.390(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C9 H9 0.9500 . ?
C7 H7 0.9500 . ?
C4 H4 0.99(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
C10 S1 C1 91.34(11) . . ?
C12 C11 C16 118.3(2) . . ?
C12 C11 B1 120.73(18) . . ?
C16 C11 B1 120.86(19) . . ?
C21 C20 C25 117.92(19) . . ?
C21 C20 B1 121.20(18) . . ?
C25 C20 B1 120.85(18) . . ?
C20 C21 C26 121.62(19) . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 C26 118.42(19) . . ?
C11 C12 C17 121.3(2) . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 C17 118.4(2) . . ?
C11 C16 C19 122.2(2) . . ?
C15 C16 C11 119.6(2) . . ?
C15 C16 C19 118.1(2) . . ?
C4 C3 C2 178.0(2) . . ?
C2 C1 S1 111.92(17) . . ?
C2 C1 B1 129.2(2) . . ?
B1 C1 S1 118.89(16) . . ?
C20 C25 C28 122.2(2) . . ?
C24 C25 C20 120.1(2) . . ?
C24 C25 C28 117.7(2) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 C21 122.1(2) . . ?
C23 C22 H22 118.9 . . ?
C3 C2 C1 125.9(2) . . ?
C3 C2 C5 121.7(2) . . ?
C1 C2 C5 112.4(2) . . ?
C22 C23 C27 121.4(2) . . ?
C24 C23 C22 118.0(2) . . ?
C24 C23 C27 120.6(2) . . ?
C10 C5 C2 112.0(2) . . ?
C10 C5 C6 120.4(2) . . ?
C6 C5 C2 127.6(2) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 C25 121.9(2) . . ?
C23 C24 H24 119.1 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C10 S1 112.34(17) . . ?
C5 C10 C9 120.9(2) . . ?
C9 C10 S1 126.7(2) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 C16 122.1(2) . . ?
C14 C15 H15 118.9 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.4(2) . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C18 120.9(2) . . ?
C13 C14 C15 118.2(2) . . ?
C13 C14 C18 120.9(2) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C6 H6 120.6 . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 H6 120.6 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C9 C8 H8 119.1 . . ?
C9 C8 C7 121.8(2) . . ?
C7 C8 H8 119.1 . . ?
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 . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.8(3) . . ?
C8 C9 H9 121.1 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C4 H4 176(2) . . ?
C11 B1 C20 124.42(18) . . ?
C1 B1 C11 116.97(18) . . ?
C1 B1 C20 118.58(19) . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
S1 C1 C2 C3 -177.49(19) . . . . ?
S1 C1 C2 C5 0.0(2) . . . . ?
S1 C1 B1 C11 -144.36(17) . . . . ?
S1 C1 B1 C20 33.8(3) . . . . ?
S1 C10 C9 C8 179.86(19) . . . . ?
C11 C12 C13 C14 3.4(3) . . . . ?
C11 C16 C15 C14 3.1(3) . . . . ?
C20 C21 C22 C23 1.4(3) . . . . ?
C20 C25 C24 C23 0.9(4) . . . . ?
C21 C20 C25 C24 -3.0(3) . . . . ?
C21 C20 C25 C28 179.2(2) . . . . ?
C21 C20 B1 C11 -126.9(2) . . . . ?
C21 C20 B1 C1 55.1(3) . . . . ?
C21 C22 C23 C24 -3.5(3) . . . . ?
C21 C22 C23 C27 176.3(2) . . . . ?
C12 C11 C16 C15 -0.7(3) . . . . ?
C12 C11 C16 C19 -178.1(2) . . . . ?
C12 C11 B1 C20 63.7(3) . . . . ?
C12 C11 B1 C1 -118.3(2) . . . . ?
C12 C13 C14 C15 -1.1(4) . . . . ?
C12 C13 C14 C18 177.1(2) . . . . ?
C16 C11 C12 C17 -179.85(19) . . . . ?
C16 C11 C12 C13 -2.4(3) . . . . ?
C16 C11 B1 C20 -119.5(2) . . . . ?
C16 C11 B1 C1 58.5(3) . . . . ?
C16 C15 C14 C13 -2.1(4) . . . . ?
C16 C15 C14 C18 179.6(2) . . . . ?
C3 C2 C5 C10 178.4(2) . . . . ?
C3 C2 C5 C6 -3.7(4) . . . . ?
C1 S1 C10 C5 1.05(18) . . . . ?
C1 S1 C10 C9 -179.1(2) . . . . ?
C1 C2 C5 C10 0.8(3) . . . . ?
C1 C2 C5 C6 178.7(2) . . . . ?
C25 C20 C21 C22 1.9(3) . . . . ?
C25 C20 C21 C26 -174.4(2) . . . . ?
C25 C20 B1 C11 55.2(3) . . . . ?
C25 C20 B1 C1 -122.9(2) . . . . ?
C22 C23 C24 C25 2.4(4) . . . . ?
C2 C1 B1 C11 34.6(3) . . . . ?
C2 C1 B1 C20 -147.2(2) . . . . ?
C2 C5 C10 S1 -1.2(2) . . . . ?
C2 C5 C10 C9 178.9(2) . . . . ?
C2 C5 C6 C7 -178.1(2) . . . . ?
C5 C10 C9 C8 -0.3(4) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C26 C21 C22 C23 177.8(2) . . . . ?
C10 S1 C1 C2 -0.60(17) . . . . ?
C10 S1 C1 B1 178.52(17) . . . . ?
C10 C5 C6 C7 -0.3(3) . . . . ?
C17 C12 C13 C14 -179.1(2) . . . . ?
C19 C16 C15 C14 -179.4(2) . . . . ?
C6 C5 C10 S1 -179.32(17) . . . . ?
C6 C5 C10 C9 0.8(4) . . . . ?
C28 C25 C24 C23 178.7(2) . . . . ?
C27 C23 C24 C25 -177.4(2) . . . . ?
C9 C8 C7 C6 1.2(4) . . . . ?
C7 C8 C9 C10 -0.7(4) . . . . ?
B1 C11 C12 C17 -3.0(3) . . . . ?
B1 C11 C12 C13 174.4(2) . . . . ?
B1 C11 C16 C15 -177.6(2) . . . . ?
B1 C11 C16 C19 5.0(3) . . . . ?
B1 C20 C21 C22 -176.1(2) . . . . ?
B1 C20 C21 C26 7.6(3) . . . . ?
B1 C20 C25 C24 175.0(2) . . . . ?
B1 C20 C25 C28 -2.8(3) . . . . ?
B1 C1 C2 C3 3.5(4) . . . . ?
B1 C1 C2 C5 -179.0(2) . . . . ?

_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 1.447
_oxdiff_exptl_absorpt_empirical_full_min 0.795
####################################################################### 
# 
# 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_jd44lhj3-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2456755'
loop_
_audit_author_name
_audit_author_address
'Hai-Jun Li'
;Zhengzhou University
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_date             2025-05-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 B S'
_chemical_formula_sum            'C24 H25 B S'
_chemical_formula_weight         356.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S B '
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'
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                   8.0595(3)
_cell_length_b                   8.1715(3)
_cell_length_c                   17.1081(6)
_cell_angle_alpha                85.126(3)
_cell_angle_beta                 80.824(3)
_cell_angle_gamma                66.849(4)
_cell_volume                     1022.41(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7443
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.9930
_cell_measurement_theta_min      2.4020
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11814
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.413
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  61.00   0.50    0.90    --  -20.24  19.00  60.00  172
  2  ω    -14.00  53.00   0.50    0.90    --  -20.24  19.00 -30.00  134
  3  ω    -38.00  30.00   0.50    0.90    --  -20.24  89.00-100.00  136
  4  ω    -25.00  10.00   0.50    0.90    --  -20.24  19.00-180.00   70
  5  ω     22.00  50.00   0.50    0.90    --  -20.24  19.00-180.00   56
  6  ω    -73.00  24.00   0.50    0.90    --   22.51 -19.00-180.00  194
  7  ω    -37.00  76.00   0.50    0.90    --   22.51 -89.00 143.00  226
  8  ω     67.00 104.00   0.50    0.90    --   22.51 178.00 120.00   74
  9  ω     -4.00  33.00   0.50    0.90    --   22.51  89.00-100.00   74
 10  ω    -28.00  11.00   0.50    0.90    --  -20.24 -89.00 143.00   78
 11  ω    -10.00  35.00   0.50    0.90    --  -20.24 -99.00   0.00   90
 12  ω     -8.00  18.00   0.50    0.90    --  -20.24 -99.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0305116000
_diffrn_orient_matrix_UB_12      0.0095384000
_diffrn_orient_matrix_UB_13      0.0353635000
_diffrn_orient_matrix_UB_21      -0.0889251000
_diffrn_orient_matrix_UB_22      0.0608671000
_diffrn_orient_matrix_UB_23      0.0139135000
_diffrn_orient_matrix_UB_31      -0.0223538000
_diffrn_orient_matrix_UB_32      -0.0715665000
_diffrn_orient_matrix_UB_33      0.0179072000
_diffrn_oxdiff_ac3_digest_hkl    41c015c893d2b54b7b22f961d3660c89720ddd
_diffrn_oxdiff_digest_hkl        
;
43099a8454004e81a7d8a6706f3814fbc88934
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3694
_reflns_number_total             4529
_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 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.142a 64-bit (release 17-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.421
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.067
_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)+(0.0917P)²+0.5211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1638
_refine_ls_wR_factor_ref         0.1718
_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:
 C9(H9), C11(H11), C18(H18), C20(H20), C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C13(H13A,H13B,H13C), C24(H24A,H24B,
 H24C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C)
2.c :
 C6(H6)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.56646(8) 0.25684(7) 0.33600(3) 0.03720(18) Uani 1 1 d . . . . .
C7 C 0.3488(2) 0.6942(2) 0.17991(11) 0.0239(4) Uani 1 1 d . . . . .
C16 C 0.2527(3) 0.6465(2) 0.34115(10) 0.0249(4) Uani 1 1 d . . . . .
C8 C 0.3256(3) 0.6145(3) 0.11478(11) 0.0260(4) Uani 1 1 d . . . . .
C5 C 0.7748(3) 0.4649(3) 0.15096(12) 0.0323(4) Uani 1 1 d . . . . .
C12 C 0.3380(3) 0.8718(3) 0.17013(11) 0.0283(4) Uani 1 1 d . . . . .
C21 C 0.0712(3) 0.6579(3) 0.34765(11) 0.0284(4) Uani 1 1 d . . . . .
C9 C 0.2891(3) 0.7108(3) 0.04407(11) 0.0298(4) Uani 1 1 d . . . . .
H9 H 0.271729 0.655583 0.001127 0.036 Uiso 1 1 calc R U . . .
C17 C 0.3102(3) 0.6834(3) 0.40920(11) 0.0289(4) Uani 1 1 d . . . . .
C11 C 0.3047(3) 0.9622(3) 0.09808(12) 0.0322(4) Uani 1 1 d . . . . .
H11 H 0.300391 1.080429 0.092128 0.039 Uiso 1 1 calc R U . . .
C19 C 0.0132(3) 0.7394(3) 0.48592(12) 0.0321(4) Uani 1 1 d . . . . .
C1 C 0.5624(3) 0.4194(3) 0.26310(11) 0.0280(4) Uani 1 1 d . . . . .
C10 C 0.2775(3) 0.8850(3) 0.03449(12) 0.0319(4) Uani 1 1 d . . . . .
C18 C 0.1889(3) 0.7310(3) 0.47947(11) 0.0326(4) Uani 1 1 d . . . . .
H18 H 0.228969 0.758240 0.524142 0.039 Uiso 1 1 calc R U . . .
C20 C -0.0439(3) 0.7016(3) 0.41951(12) 0.0320(4) Uani 1 1 d . . . . .
H20 H -0.164220 0.705522 0.423155 0.038 Uiso 1 1 calc R U . . .
C2 C 0.7289(3) 0.3621(3) 0.21413(12) 0.0320(4) Uani 1 1 d . . . . .
C14 C 0.3337(3) 0.4265(3) 0.11842(12) 0.0326(4) Uani 1 1 d . . . . .
H14A H 0.394790 0.361622 0.163347 0.049 Uiso 1 1 calc R U . . .
H14B H 0.401760 0.366771 0.069193 0.049 Uiso 1 1 calc R U . . .
H14C H 0.209699 0.428841 0.125102 0.049 Uiso 1 1 calc R U . . .
C22 C 0.4979(3) 0.6826(3) 0.40916(13) 0.0367(5) Uani 1 1 d . . . . .
H22A H 0.577878 0.623067 0.361881 0.055 Uiso 1 1 calc R U . . .
H22B H 0.547596 0.618792 0.456663 0.055 Uiso 1 1 calc R U . . .
H22C H 0.490044 0.805406 0.408905 0.055 Uiso 1 1 calc R U . . .
C3 C 0.8532(3) 0.1915(3) 0.23641(14) 0.0418(5) Uani 1 1 d . . . . .
H3 H 0.972761 0.134449 0.209266 0.050 Uiso 1 1 calc R U . . .
C13 C 0.3726(4) 0.9623(3) 0.23561(13) 0.0391(5) Uani 1 1 d . . . . .
H13A H 0.296882 0.951083 0.284970 0.059 Uiso 1 1 calc R U . . .
H13B H 0.342026 1.088540 0.221503 0.059 Uiso 1 1 calc R U . . .
H13C H 0.501433 0.905872 0.242847 0.059 Uiso 1 1 calc R U . . .
C24 C -0.0024(3) 0.6176(4) 0.27915(13) 0.0405(5) Uani 1 1 d . . . . .
H24A H 0.019561 0.688125 0.232380 0.061 Uiso 1 1 calc R U . . .
H24B H -0.133676 0.647881 0.292971 0.061 Uiso 1 1 calc R U . . .
H24C H 0.058959 0.490635 0.267601 0.061 Uiso 1 1 calc R U . . .
C15 C 0.2368(4) 0.9874(3) -0.04281(14) 0.0432(6) Uani 1 1 d . . . . .
H15A H 0.248722 0.905198 -0.083815 0.065 Uiso 1 1 calc R U . . .
H15B H 0.322986 1.045556 -0.058832 0.065 Uiso 1 1 calc R U . . .
H15C H 0.112286 1.077739 -0.035814 0.065 Uiso 1 1 calc R U . . .
B1 B 0.3873(3) 0.5896(3) 0.26125(12) 0.0246(4) Uani 1 1 d . . . . .
C23 C -0.1162(4) 0.7889(3) 0.56264(13) 0.0449(6) Uani 1 1 d . . . . .
H23A H -0.047143 0.781088 0.606041 0.067 Uiso 1 1 calc R U . . .
H23B H -0.179301 0.706878 0.573705 0.067 Uiso 1 1 calc R U . . .
H23C H -0.205732 0.910906 0.557818 0.067 Uiso 1 1 calc R U . . .
C6 C 0.8291(4) 0.5457(4) 0.09692(15) 0.0469(6) Uani 1 1 d . . . . .
H6 H 0.871520 0.608906 0.054689 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7824(4) 0.1196(3) 0.30039(15) 0.0471(6) Uani 1 1 d . . . . .
H4 H 0.845640 0.005763 0.322906 0.057 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
S1 C1 1.737(2) . ?
S1 C4 1.703(3) . ?
C7 C8 1.409(3) . ?
C7 C12 1.416(3) . ?
C7 B1 1.578(3) . ?
C16 C21 1.415(3) . ?
C16 C17 1.415(3) . ?
C16 B1 1.581(3) . ?
C8 C9 1.393(3) . ?
C8 C14 1.508(3) . ?
C5 C2 1.404(3) . ?
C5 C6 1.215(3) . ?
C12 C11 1.390(3) . ?
C12 C13 1.511(3) . ?
C21 C20 1.396(3) . ?
C21 C24 1.509(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(3) . ?
C17 C18 1.399(3) . ?
C17 C22 1.510(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.390(3) . ?
C19 C18 1.377(3) . ?
C19 C20 1.391(3) . ?
C19 C23 1.515(3) . ?
C1 C2 1.391(3) . ?
C1 B1 1.546(3) . ?
C10 C15 1.514(3) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C2 C3 1.423(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.350(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C6 H6 0.9500 . ?
C4 H4 0.9500 . ?

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
C4 S1 C1 93.03(11) . . ?
C8 C7 C12 117.93(17) . . ?
C8 C7 B1 121.47(16) . . ?
C12 C7 B1 120.60(16) . . ?
C21 C16 C17 117.59(17) . . ?
C21 C16 B1 121.00(16) . . ?
C17 C16 B1 121.39(17) . . ?
C7 C8 C14 122.56(17) . . ?
C9 C8 C7 120.21(17) . . ?
C9 C8 C14 117.21(17) . . ?
C6 C5 C2 174.7(2) . . ?
C7 C12 C13 120.94(17) . . ?
C11 C12 C7 120.03(18) . . ?
C11 C12 C13 118.94(18) . . ?
C16 C21 C24 121.81(17) . . ?
C20 C21 C16 120.32(18) . . ?
C20 C21 C24 117.84(18) . . ?
C8 C9 H9 119.0 . . ?
C10 C9 C8 121.97(18) . . ?
C10 C9 H9 119.0 . . ?
C16 C17 C22 122.76(17) . . ?
C18 C17 C16 120.17(18) . . ?
C18 C17 C22 117.01(17) . . ?
C12 C11 H11 119.0 . . ?
C10 C11 C12 122.00(18) . . ?
C10 C11 H11 119.0 . . ?
C18 C19 C20 118.11(18) . . ?
C18 C19 C23 121.5(2) . . ?
C20 C19 C23 120.3(2) . . ?
C2 C1 S1 108.77(15) . . ?
C2 C1 B1 132.07(19) . . ?
B1 C1 S1 119.14(14) . . ?
C9 C10 C11 117.83(18) . . ?
C9 C10 C15 121.0(2) . . ?
C11 C10 C15 121.16(19) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.07(18) . . ?
C19 C18 H18 119.0 . . ?
C21 C20 H20 119.1 . . ?
C19 C20 C21 121.72(19) . . ?
C19 C20 H20 119.1 . . ?
C5 C2 C3 122.7(2) . . ?
C1 C2 C5 123.7(2) . . ?
C1 C2 C3 113.5(2) . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C3 H3 123.7 . . ?
C4 C3 C2 112.6(2) . . ?
C4 C3 H3 123.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C7 B1 C16 123.34(17) . . ?
C1 B1 C7 118.79(16) . . ?
C1 B1 C16 117.85(17) . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C5 C6 H6 180.0 . . ?
S1 C4 H4 123.9 . . ?
C3 C4 S1 112.12(18) . . ?
C3 C4 H4 123.9 . . ?

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
S1 C1 C2 C5 -177.17(16) . . . . ?
S1 C1 C2 C3 -0.1(2) . . . . ?
S1 C1 B1 C7 -153.99(14) . . . . ?
S1 C1 B1 C16 24.2(2) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C7 C12 C11 C10 1.3(3) . . . . ?
C16 C21 C20 C19 1.7(3) . . . . ?
C16 C17 C18 C19 1.6(3) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C8 C7 C12 C13 -176.31(18) . . . . ?
C8 C7 B1 C16 -116.5(2) . . . . ?
C8 C7 B1 C1 61.7(2) . . . . ?
C8 C9 C10 C11 0.4(3) . . . . ?
C8 C9 C10 C15 -179.7(2) . . . . ?
C5 C2 C3 C4 177.8(2) . . . . ?
C12 C7 C8 C9 -1.4(3) . . . . ?
C12 C7 C8 C14 -179.80(18) . . . . ?
C12 C7 B1 C16 64.1(2) . . . . ?
C12 C7 B1 C1 -117.8(2) . . . . ?
C12 C11 C10 C9 -1.6(3) . . . . ?
C12 C11 C10 C15 178.5(2) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
C21 C16 C17 C22 -177.65(18) . . . . ?
C21 C16 B1 C7 59.0(3) . . . . ?
C21 C16 B1 C1 -119.2(2) . . . . ?
C17 C16 C21 C20 -1.0(3) . . . . ?
C17 C16 C21 C24 -178.76(19) . . . . ?
C17 C16 B1 C7 -122.6(2) . . . . ?
C17 C16 B1 C1 59.2(2) . . . . ?
C1 S1 C4 C3 0.8(2) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C20 C19 C18 C17 -0.9(3) . . . . ?
C2 C1 B1 C7 24.1(3) . . . . ?
C2 C1 B1 C16 -157.6(2) . . . . ?
C2 C3 C4 S1 -0.9(3) . . . . ?
C14 C8 C9 C10 179.57(19) . . . . ?
C22 C17 C18 C19 178.81(19) . . . . ?
C13 C12 C11 C10 177.9(2) . . . . ?
C24 C21 C20 C19 179.5(2) . . . . ?
B1 C7 C8 C9 179.08(18) . . . . ?
B1 C7 C8 C14 0.7(3) . . . . ?
B1 C7 C12 C11 179.75(18) . . . . ?
B1 C7 C12 C13 3.2(3) . . . . ?
B1 C16 C21 C20 177.47(18) . . . . ?
B1 C16 C21 C24 -0.3(3) . . . . ?
B1 C16 C17 C18 -179.04(18) . . . . ?
B1 C16 C17 C22 3.9(3) . . . . ?
B1 C1 C2 C5 4.6(3) . . . . ?
B1 C1 C2 C3 -178.3(2) . . . . ?
C23 C19 C18 C17 179.3(2) . . . . ?
C23 C19 C20 C21 179.1(2) . . . . ?
C4 S1 C1 C2 -0.40(16) . . . . ?
C4 S1 C1 B1 178.14(16) . . . . ?

_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 1.283
_oxdiff_exptl_absorpt_empirical_full_min 0.752
####################################################################### 
# 
# 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_1243_auto
_database_code_depnum_ccdc_archive 'CCDC 2456760'
loop_
_audit_author_name
_audit_author_address
'Hai-Jun Li'
;Zhengzhou University
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_date             2025-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 B S'
_chemical_formula_sum            'C28 H27 B S'
_chemical_formula_weight         406.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H B S '
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'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   14.9556(6)
_cell_length_b                   8.5043(3)
_cell_length_c                   35.3077(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.610(3)
_cell_angle_gamma                90
_cell_volume                     4486.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12684
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.8840
_cell_measurement_theta_min      2.4540
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark blue'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            29022
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.943
_diffrn_reflns_theta_min         2.310
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  -4.00   0.30    3.00    --  -13.05 110.00 117.00  110
  2  ω     26.00  63.80   0.30    3.00    --   15.16-110.00  22.00  126
  3  ω    -15.00  33.00   0.30    3.00    --  -13.05 -99.00  30.00  160
  4  ω     64.00  95.80   0.30    3.00    --   15.16 178.00  60.00  106
  5  ω    -59.20  44.00   0.30    3.00    --   15.16 -57.00 120.00  344
  6  ω    -61.00  37.10   0.30    3.00    --   15.16 -57.00  30.00  327
  7  ω    -65.00  -5.00   0.30    3.00    --   15.16 -19.00-180.00  200
  8  ω    -16.00  52.10   0.30    3.00    --   15.16 -99.00 -90.00  227
  9  ω    -51.00  30.00   0.30    3.00    --   15.16 -77.00 -60.00  270
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0304651000
_diffrn_orient_matrix_UB_12      -0.0566278000
_diffrn_orient_matrix_UB_13      -0.0065420000
_diffrn_orient_matrix_UB_21      -0.0040168000
_diffrn_orient_matrix_UB_22      0.0332544000
_diffrn_orient_matrix_UB_23      -0.0184275000
_diffrn_orient_matrix_UB_31      0.0361826000
_diffrn_orient_matrix_UB_32      0.0514486000
_diffrn_orient_matrix_UB_33      0.0047184000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4295
_reflns_number_total             5711
_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 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.382
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.046
_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     277
_refine_ls_number_reflns         5711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0558P)²+2.5500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1229
_refine_special_details          ?
_olex2_refinement_description    
;
;
_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
S1 S 0.49870(3) 0.51613(5) 0.64611(2) 0.03478(12) Uani 1 1 d . . . . .
C10 C 0.24239(9) 0.22101(16) 0.65974(4) 0.0246(3) Uani 1 1 d . . . . .
C16 C 0.16382(9) 0.14231(16) 0.67482(4) 0.0266(3) Uani 1 1 d . . . . .
C7 C 0.39764(9) 0.30443(17) 0.67584(4) 0.0263(3) Uani 1 1 d . . . . .
C11 C 0.23681(9) 0.32459(17) 0.62571(4) 0.0254(3) Uani 1 1 d . . . . .
C9 C 0.31976(9) 0.21493(17) 0.68240(4) 0.0268(3) Uani 1 1 d . . . . .
H9 H 0.321064 0.146668 0.703715 0.032 Uiso 1 1 calc R U . . .
C2 C 0.48059(9) 0.30311(17) 0.69882(4) 0.0277(3) Uani 1 1 d . . . . .
C20 C 0.32898(10) 0.56901(17) 0.58784(4) 0.0282(3) Uani 1 1 d . . . . .
C12 C 0.17085(10) 0.30632(18) 0.59663(4) 0.0301(3) Uani 1 1 d . . . . .
C8 C 0.39752(10) 0.41338(17) 0.64666(4) 0.0283(3) Uani 1 1 d . . . . .
C1 C 0.54196(10) 0.41396(18) 0.68568(4) 0.0302(3) Uani 1 1 d . . . . .
C25 C 0.36832(10) 0.53170(18) 0.55355(4) 0.0313(3) Uani 1 1 d . . . . .
C3 C 0.50393(10) 0.21340(19) 0.73110(4) 0.0326(3) Uani 1 1 d . . . . .
H3 H 0.463713 0.136664 0.739955 0.039 Uiso 1 1 calc R U . . .
C13 C 0.11410(11) 0.17188(19) 0.58970(4) 0.0342(3) Uani 1 1 d . . . . .
H13 H 0.098150 0.152518 0.563771 0.041 Uiso 1 1 calc R U . . .
C21 C 0.30679(11) 0.72722(18) 0.59483(4) 0.0336(3) Uani 1 1 d . . . . .
C14 C 0.07985(10) 0.06859(18) 0.61438(5) 0.0343(3) Uani 1 1 d . . . . .
C15 C 0.09421(10) 0.07793(18) 0.65461(4) 0.0320(3) Uani 1 1 d . . . . .
H15 H 0.048721 0.032843 0.669082 0.038 Uiso 1 1 calc R U . . .
C6 C 0.62584(10) 0.43531(19) 0.70422(5) 0.0375(4) Uani 1 1 d . . . . .
H6 H 0.667708 0.508235 0.694950 0.045 Uiso 1 1 calc R U . . .
C23 C 0.35827(11) 0.8045(2) 0.53320(5) 0.0389(4) Uani 1 1 d . . . . .
C4 C 0.58579(11) 0.2373(2) 0.74995(5) 0.0385(4) Uani 1 1 d . . . . .
H4 H 0.601277 0.178855 0.772221 0.046 Uiso 1 1 calc R U . . .
C24 C 0.38188(11) 0.6490(2) 0.52694(4) 0.0362(4) Uani 1 1 d . . . . .
H24 H 0.408058 0.621958 0.503811 0.043 Uiso 1 1 calc R U . . .
C19 C 0.16238(11) 0.1262(2) 0.71745(4) 0.0352(4) Uani 1 1 d . . . . .
H19A H 0.204871 0.044506 0.726022 0.053 Uiso 1 1 calc R U . . .
H19B H 0.102020 0.097035 0.724570 0.053 Uiso 1 1 calc R U . . .
H19C H 0.179330 0.226561 0.729369 0.053 Uiso 1 1 calc R U . . .
C17 C 0.15441(11) 0.4295(2) 0.56597(5) 0.0409(4) Uani 1 1 d . . . . .
H17A H 0.169907 0.533607 0.576175 0.061 Uiso 1 1 calc R U . . .
H17B H 0.091143 0.428007 0.557431 0.061 Uiso 1 1 calc R U . . .
H17C H 0.191579 0.406261 0.544508 0.061 Uiso 1 1 calc R U . . .
C22 C 0.32126(11) 0.84130(19) 0.56743(5) 0.0382(4) Uani 1 1 d . . . . .
H22 H 0.305345 0.947275 0.572331 0.046 Uiso 1 1 calc R U . . .
C5 C 0.64597(11) 0.3476(2) 0.73631(5) 0.0409(4) Uani 1 1 d . . . . .
H5 H 0.702133 0.362251 0.749506 0.049 Uiso 1 1 calc R U . . .
C28 C 0.39472(13) 0.3646(2) 0.54528(5) 0.0439(4) Uani 1 1 d . . . . .
H28A H 0.439938 0.329364 0.564386 0.066 Uiso 1 1 calc R U . . .
H28B H 0.419455 0.359128 0.520084 0.066 Uiso 1 1 calc R U . . .
H28C H 0.341938 0.296526 0.545996 0.066 Uiso 1 1 calc R U . . .
C18 C 0.01620(13) -0.0586(2) 0.60029(6) 0.0495(5) Uani 1 1 d . . . . .
H18A H -0.041568 -0.045221 0.611916 0.074 Uiso 1 1 calc R U . . .
H18B H 0.041137 -0.161850 0.607142 0.074 Uiso 1 1 calc R U . . .
H18C H 0.007739 -0.051274 0.572655 0.074 Uiso 1 1 calc R U . . .
C26 C 0.26688(14) 0.7724(2) 0.63186(5) 0.0488(5) Uani 1 1 d . . . . .
H26A H 0.208853 0.720293 0.633868 0.073 Uiso 1 1 calc R U . . .
H26B H 0.258631 0.886683 0.632692 0.073 Uiso 1 1 calc R U . . .
H26C H 0.307284 0.739645 0.653028 0.073 Uiso 1 1 calc R U . . .
B1 B 0.31688(11) 0.44007(19) 0.61961(5) 0.0275(3) Uani 1 1 d . . . . .
C27 C 0.37272(14) 0.9279(2) 0.50331(6) 0.0538(5) Uani 1 1 d . . . . .
H27A H 0.436019 0.929763 0.497263 0.081 Uiso 1 1 calc R U . . .
H27B H 0.355456 1.031222 0.512887 0.081 Uiso 1 1 calc R U . . .
H27C H 0.336054 0.902913 0.480390 0.081 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
S1 C8 1.7484(15) . ?
S1 C1 1.7446(16) . ?
C10 C16 1.473(2) . ?
C10 C11 1.4891(19) . ?
C10 C9 1.377(2) . ?
C16 C15 1.351(2) . ?
C16 C19 1.512(2) . ?
C7 C9 1.419(2) . ?
C7 C2 1.4512(19) . ?
C7 C8 1.386(2) . ?
C11 C12 1.400(2) . ?
C11 B1 1.571(2) . ?
C9 H9 0.9500 . ?
C2 C1 1.409(2) . ?
C2 C3 1.402(2) . ?
C20 C25 1.406(2) . ?
C20 C21 1.410(2) . ?
C20 B1 1.585(2) . ?
C12 C13 1.438(2) . ?
C12 C17 1.518(2) . ?
C8 B1 1.521(2) . ?
C1 C6 1.400(2) . ?
C25 C24 1.392(2) . ?
C25 C28 1.507(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.354(2) . ?
C21 C22 1.394(2) . ?
C21 C26 1.512(2) . ?
C14 C15 1.429(2) . ?
C14 C18 1.510(2) . ?
C15 H15 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.378(2) . ?
C23 C24 1.389(2) . ?
C23 C22 1.388(2) . ?
C23 C27 1.511(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(3) . ?
C24 H24 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C22 H22 0.9500 . ?
C5 H5 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

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
C1 S1 C8 91.82(7) . . ?
C16 C10 C11 122.97(12) . . ?
C9 C10 C16 115.85(12) . . ?
C9 C10 C11 120.37(13) . . ?
C10 C16 C19 116.66(13) . . ?
C15 C16 C10 126.99(13) . . ?
C15 C16 C19 116.31(13) . . ?
C9 C7 C2 126.28(13) . . ?
C8 C7 C9 120.44(13) . . ?
C8 C7 C2 113.15(13) . . ?
C10 C11 B1 117.74(12) . . ?
C12 C11 C10 122.55(13) . . ?
C12 C11 B1 119.00(13) . . ?
C10 C9 C7 124.00(13) . . ?
C10 C9 H9 118.0 . . ?
C7 C9 H9 118.0 . . ?
C1 C2 C7 111.34(13) . . ?
C3 C2 C7 129.30(14) . . ?
C3 C2 C1 119.33(14) . . ?
C25 C20 C21 118.48(14) . . ?
C25 C20 B1 121.25(13) . . ?
C21 C20 B1 120.07(13) . . ?
C11 C12 C13 127.13(14) . . ?
C11 C12 C17 122.17(14) . . ?
C13 C12 C17 110.61(13) . . ?
C7 C8 S1 111.76(11) . . ?
C7 C8 B1 122.75(13) . . ?
B1 C8 S1 125.48(11) . . ?
C2 C1 S1 111.94(11) . . ?
C6 C1 S1 126.98(13) . . ?
C6 C1 C2 121.07(15) . . ?
C20 C25 C28 120.21(14) . . ?
C24 C25 C20 119.93(15) . . ?
C24 C25 C28 119.86(14) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.58(15) . . ?
C4 C3 H3 120.2 . . ?
C12 C13 H13 115.0 . . ?
C14 C13 C12 130.09(14) . . ?
C14 C13 H13 115.0 . . ?
C20 C21 C26 119.95(14) . . ?
C22 C21 C20 119.84(15) . . ?
C22 C21 C26 120.21(15) . . ?
C13 C14 C15 124.01(14) . . ?
C13 C14 C18 120.26(15) . . ?
C15 C14 C18 115.54(15) . . ?
C16 C15 C14 128.66(14) . . ?
C16 C15 H15 115.7 . . ?
C14 C15 H15 115.7 . . ?
C1 C6 H6 120.9 . . ?
C5 C6 C1 118.14(15) . . ?
C5 C6 H6 120.9 . . ?
C24 C23 C27 120.32(17) . . ?
C22 C23 C24 117.89(14) . . ?
C22 C23 C27 121.79(17) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.15(16) . . ?
C5 C4 H4 119.9 . . ?
C25 C24 H24 119.0 . . ?
C23 C24 C25 121.96(15) . . ?
C23 C24 H24 119.0 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.87(15) . . ?
C23 C22 H22 119.1 . . ?
C6 C5 C4 121.70(15) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 B1 C20 129.94(14) . . ?
C8 B1 C11 114.08(13) . . ?
C8 B1 C20 115.77(13) . . ?
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
S1 C8 B1 C11 177.29(10) . . . . ?
S1 C8 B1 C20 1.97(19) . . . . ?
S1 C1 C6 C5 176.91(12) . . . . ?
C10 C16 C15 C14 0.7(3) . . . . ?
C10 C11 C12 C13 -15.7(2) . . . . ?
C10 C11 C12 C17 168.13(14) . . . . ?
C10 C11 B1 C20 -176.73(14) . . . . ?
C10 C11 B1 C8 8.77(18) . . . . ?
C16 C10 C11 C12 -27.9(2) . . . . ?
C16 C10 C11 B1 161.95(13) . . . . ?
C16 C10 C9 C7 -169.30(13) . . . . ?
C7 C2 C1 S1 -0.18(16) . . . . ?
C7 C2 C1 C6 178.52(13) . . . . ?
C7 C2 C3 C4 -176.52(14) . . . . ?
C7 C8 B1 C11 -4.5(2) . . . . ?
C7 C8 B1 C20 -179.78(13) . . . . ?
C11 C10 C16 C15 38.1(2) . . . . ?
C11 C10 C16 C19 -144.40(14) . . . . ?
C11 C10 C9 C7 0.7(2) . . . . ?
C11 C12 C13 C14 32.6(3) . . . . ?
C9 C10 C16 C15 -152.22(15) . . . . ?
C9 C10 C16 C19 25.27(18) . . . . ?
C9 C10 C11 C12 162.92(14) . . . . ?
C9 C10 C11 B1 -7.27(19) . . . . ?
C9 C7 C2 C1 -175.97(13) . . . . ?
C9 C7 C2 C3 2.0(2) . . . . ?
C9 C7 C8 S1 176.55(11) . . . . ?
C9 C7 C8 B1 -1.9(2) . . . . ?
C2 C7 C9 C10 179.71(13) . . . . ?
C2 C7 C8 S1 0.52(16) . . . . ?
C2 C7 C8 B1 -177.95(13) . . . . ?
C2 C1 C6 C5 -1.6(2) . . . . ?
C2 C3 C4 C5 -1.7(2) . . . . ?
C20 C25 C24 C23 0.5(2) . . . . ?
C20 C21 C22 C23 -0.8(2) . . . . ?
C12 C11 B1 C20 12.7(2) . . . . ?
C12 C11 B1 C8 -161.78(13) . . . . ?
C12 C13 C14 C15 1.2(3) . . . . ?
C12 C13 C14 C18 175.94(17) . . . . ?
C8 S1 C1 C2 0.40(12) . . . . ?
C8 S1 C1 C6 -178.21(14) . . . . ?
C8 C7 C9 C10 4.2(2) . . . . ?
C8 C7 C2 C1 -0.22(18) . . . . ?
C8 C7 C2 C3 177.78(15) . . . . ?
C1 S1 C8 C7 -0.52(12) . . . . ?
C1 S1 C8 B1 177.89(13) . . . . ?
C1 C2 C3 C4 1.3(2) . . . . ?
C1 C6 C5 C4 1.3(2) . . . . ?
C25 C20 C21 C22 2.1(2) . . . . ?
C25 C20 C21 C26 -178.23(15) . . . . ?
C25 C20 B1 C11 -89.6(2) . . . . ?
C25 C20 B1 C8 84.83(18) . . . . ?
C3 C2 C1 S1 -178.41(11) . . . . ?
C3 C2 C1 C6 0.3(2) . . . . ?
C3 C4 C5 C6 0.3(3) . . . . ?
C13 C14 C15 C16 -26.8(3) . . . . ?
C21 C20 C25 C24 -2.0(2) . . . . ?
C21 C20 C25 C28 178.82(15) . . . . ?
C21 C20 B1 C11 95.52(19) . . . . ?
C21 C20 B1 C8 -90.06(17) . . . . ?
C24 C23 C22 C21 -0.7(3) . . . . ?
C19 C16 C15 C14 -176.81(15) . . . . ?
C17 C12 C13 C14 -150.93(17) . . . . ?
C22 C23 C24 C25 0.9(2) . . . . ?
C28 C25 C24 C23 179.70(16) . . . . ?
C18 C14 C15 C16 158.16(17) . . . . ?
C26 C21 C22 C23 179.59(16) . . . . ?
B1 C11 C12 C13 154.34(15) . . . . ?
B1 C11 C12 C17 -21.8(2) . . . . ?
B1 C20 C25 C24 -176.98(14) . . . . ?
B1 C20 C25 C28 3.8(2) . . . . ?
B1 C20 C21 C22 177.17(14) . . . . ?
B1 C20 C21 C26 -3.2(2) . . . . ?
C27 C23 C24 C25 -179.00(16) . . . . ?
C27 C23 C22 C21 179.13(16) . . . . ?

_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 2.453
_oxdiff_exptl_absorpt_empirical_full_min 0.528
####################################################################### 
# 
# 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_14825
_database_code_depnum_ccdc_archive 'CCDC 2456759'
loop_
_audit_author_name
_audit_author_address
'Hai-Jun Li'
;Zhengzhou University
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_date             2025-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H25 B S'
_chemical_formula_sum            'C24 H25 B S'
_chemical_formula_weight         356.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOFeCo
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'
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/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                   14.4423(4)
_cell_length_b                   9.4845(3)
_cell_length_c                   15.6063(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.175(4)
_cell_angle_gamma                90
_cell_volume                     1993.38(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7606
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.6810
_cell_measurement_theta_min      2.7180
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21136
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.109
_diffrn_reflns_theta_min         2.563
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -34.00  62.00   0.50    2.32    --   -5.80  38.00 150.00  192
  2  ω    -33.00  83.00   0.50    2.32    --   -5.80  57.00  30.00  232
  3  ω    -46.00  -9.00   0.50    2.32    --   -5.80 -77.00 -30.00   74
  4  ω     19.00  94.00   0.50    2.32    --    6.10  19.00 -30.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0196648000
_diffrn_orient_matrix_UB_12      -0.0616229000
_diffrn_orient_matrix_UB_13      -0.0127275000
_diffrn_orient_matrix_UB_21      -0.0444624000
_diffrn_orient_matrix_UB_22      -0.0084551000
_diffrn_orient_matrix_UB_23      -0.0387185000
_diffrn_orient_matrix_UB_31      0.0202355000
_diffrn_orient_matrix_UB_32      0.0414744000
_diffrn_orient_matrix_UB_33      -0.0267937000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4145
_reflns_number_total             5174
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.063
_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)+(0.0737P)²+0.3903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1298
_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:
 C7(H7), C3(H3), C9(H9), C18(H18), C11(H11), C20(H20), C12(H12)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C22(H22A,H22B,H22C), C13(H13A,H13B,H13C), C24(H24A,H24B,
 H24C), C14(H14A,H14B,H14C), C23(H23A,H23B,H23C)
;
_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
S1 S 0.12204(2) 0.90035(4) 0.53124(3) 0.03278(12) Uani 1 1 d . . . . .
C5 C 0.39150(9) 0.66745(13) 0.61072(9) 0.0235(3) Uani 1 1 d . . . . .
C4 C 0.43472(9) 0.75836(14) 0.55703(9) 0.0242(3) Uani 1 1 d . . . . .
C16 C 0.20693(9) 0.59708(14) 0.62804(10) 0.0267(3) Uani 1 1 d . . . . .
C2 C 0.29090(10) 0.91866(14) 0.51223(9) 0.0264(3) Uani 1 1 d . . . . .
C6 C 0.45011(10) 0.58640(13) 0.68468(9) 0.0258(3) Uani 1 1 d . . . . .
C1 C 0.23802(9) 0.82938(14) 0.54879(9) 0.0265(3) Uani 1 1 d . . . . .
C10 C 0.52400(9) 0.71260(14) 0.53842(10) 0.0279(3) Uani 1 1 d . . . . .
C21 C 0.18880(10) 0.62824(15) 0.70870(10) 0.0300(3) Uani 1 1 d . . . . .
C17 C 0.15473(9) 0.48507(15) 0.57254(10) 0.0296(3) Uani 1 1 d . . . . .
C8 C 0.62753(10) 0.63255(14) 0.69697(10) 0.0296(3) Uani 1 1 d . . . . .
C7 C 0.55665(10) 0.59792(14) 0.73140(10) 0.0285(3) Uani 1 1 d . . . . .
H7 H 0.580294 0.578395 0.795416 0.034 Uiso 1 1 calc R U . . .
C3 C 0.38617(10) 0.87513(14) 0.51203(9) 0.0275(3) Uani 1 1 d . . . . .
H3 H 0.416744 0.930478 0.478918 0.033 Uiso 1 1 calc R U . . .
C9 C 0.60699(10) 0.65830(15) 0.60123(10) 0.0317(3) Uani 1 1 d . . . . .
H9 H 0.658390 0.633989 0.579425 0.038 Uiso 1 1 calc R U . . .
C18 C 0.08850(11) 0.40516(16) 0.59877(12) 0.0363(3) Uani 1 1 d . . . . .
H18 H 0.053086 0.330477 0.560259 0.044 Uiso 1 1 calc R U . . .
C11 C 0.23757(11) 1.04297(16) 0.47222(10) 0.0335(3) Uani 1 1 d . . . . .
H11 H 0.263008 1.115071 0.444617 0.040 Uiso 1 1 calc R U . . .
C20 C 0.12286(11) 0.54506(17) 0.73356(11) 0.0362(3) Uani 1 1 d . . . . .
H20 H 0.111770 0.566256 0.788568 0.043 Uiso 1 1 calc R U . . .
C12 C 0.14570(11) 1.04647(16) 0.47816(11) 0.0354(3) Uani 1 1 d . . . . .
H12 H 0.099910 1.121660 0.455361 0.042 Uiso 1 1 calc R U . . .
C15 C 0.40759(11) 0.48023(16) 0.73276(11) 0.0354(3) Uani 1 1 d . . . . .
H15A H 0.391877 0.527337 0.781727 0.053 Uiso 1 1 calc R U . . .
H15B H 0.456365 0.405444 0.759343 0.053 Uiso 1 1 calc R U . . .
H15C H 0.346966 0.439123 0.688362 0.053 Uiso 1 1 calc R U . . .
C22 C 0.17146(12) 0.44746(18) 0.48509(12) 0.0411(4) Uani 1 1 d . . . . .
H22A H 0.191107 0.532081 0.459856 0.062 Uiso 1 1 calc R U . . .
H22B H 0.109969 0.409415 0.440183 0.062 Uiso 1 1 calc R U . . .
H22C H 0.224146 0.376519 0.498549 0.062 Uiso 1 1 calc R U . . .
C13 C 0.52190(12) 0.73209(19) 0.44167(11) 0.0400(4) Uani 1 1 d . . . . .
H13A H 0.461721 0.688566 0.398177 0.060 Uiso 1 1 calc R U . . .
H13B H 0.580527 0.687372 0.435871 0.060 Uiso 1 1 calc R U . . .
H13C H 0.522095 0.832992 0.428204 0.060 Uiso 1 1 calc R U . . .
C19 C 0.07315(11) 0.43244(17) 0.68020(12) 0.0396(4) Uani 1 1 d . . . . .
C24 C 0.24118(12) 0.74879(18) 0.77000(11) 0.0412(4) Uani 1 1 d . . . . .
H24A H 0.307309 0.760988 0.766966 0.062 Uiso 1 1 calc R U . . .
H24B H 0.247649 0.728259 0.833447 0.062 Uiso 1 1 calc R U . . .
H24C H 0.202633 0.835516 0.749426 0.062 Uiso 1 1 calc R U . . .
C14 C 0.73502(11) 0.63721(19) 0.75932(12) 0.0431(4) Uani 1 1 d . . . . .
H14A H 0.759101 0.734600 0.764512 0.065 Uiso 1 1 calc R U . . .
H14B H 0.774305 0.578010 0.733725 0.065 Uiso 1 1 calc R U . . .
H14C H 0.741616 0.602048 0.820297 0.065 Uiso 1 1 calc R U . . .
B1 B 0.27890(10) 0.69081(16) 0.59591(10) 0.0252(3) Uani 1 1 d . . . . .
C23 C 0.00514(14) 0.3401(2) 0.71036(16) 0.0614(5) Uani 1 1 d . . . . .
H23A H -0.045561 0.298253 0.656229 0.092 Uiso 1 1 calc R U . . .
H23B H -0.027089 0.397227 0.743909 0.092 Uiso 1 1 calc R U . . .
H23C H 0.043989 0.265001 0.750470 0.092 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
S1 C1 1.7328(13) . ?
S1 C12 1.7112(16) . ?
C5 C4 1.4877(18) . ?
C5 C6 1.3906(18) . ?
C5 B1 1.5733(18) . ?
C4 C10 1.4851(17) . ?
C4 C3 1.3622(19) . ?
C16 C21 1.407(2) . ?
C16 C17 1.4055(19) . ?
C16 B1 1.5807(19) . ?
C2 C1 1.3930(19) . ?
C2 C3 1.4376(18) . ?
C2 C11 1.4233(19) . ?
C6 C7 1.4493(18) . ?
C6 C15 1.5123(19) . ?
C1 B1 1.518(2) . ?
C10 C9 1.3469(19) . ?
C10 C13 1.511(2) . ?
C21 C20 1.395(2) . ?
C21 C24 1.507(2) . ?
C17 C18 1.393(2) . ?
C17 C22 1.512(2) . ?
C8 C7 1.357(2) . ?
C8 C9 1.435(2) . ?
C8 C14 1.5058(19) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C9 H9 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.391(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.363(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.385(2) . ?
C12 H12 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C19 C23 1.512(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
C12 S1 C1 92.32(7) . . ?
C4 C5 B1 117.22(11) . . ?
C6 C5 C4 122.30(11) . . ?
C6 C5 B1 119.13(11) . . ?
C10 C4 C5 120.75(11) . . ?
C3 C4 C5 121.26(11) . . ?
C3 C4 C10 117.28(12) . . ?
C21 C16 B1 121.46(12) . . ?
C17 C16 C21 118.59(12) . . ?
C17 C16 B1 119.83(12) . . ?
C1 C2 C3 119.54(12) . . ?
C1 C2 C11 113.17(12) . . ?
C11 C2 C3 127.13(13) . . ?
C5 C6 C7 126.39(12) . . ?
C5 C6 C15 123.04(12) . . ?
C7 C6 C15 110.37(12) . . ?
C2 C1 S1 109.93(10) . . ?
C2 C1 B1 123.37(11) . . ?
B1 C1 S1 126.70(10) . . ?
C4 C10 C13 117.02(12) . . ?
C9 C10 C4 125.22(12) . . ?
C9 C10 C13 117.74(12) . . ?
C16 C21 C24 120.96(12) . . ?
C20 C21 C16 119.76(14) . . ?
C20 C21 C24 119.27(13) . . ?
C16 C17 C22 120.63(12) . . ?
C18 C17 C16 120.17(13) . . ?
C18 C17 C22 119.18(13) . . ?
C7 C8 C9 123.47(12) . . ?
C7 C8 C14 120.02(14) . . ?
C9 C8 C14 116.41(13) . . ?
C6 C7 H7 115.3 . . ?
C8 C7 C6 129.39(13) . . ?
C8 C7 H7 115.3 . . ?
C4 C3 C2 123.18(12) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
C10 C9 C8 128.15(13) . . ?
C10 C9 H9 115.9 . . ?
C8 C9 H9 115.9 . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.36(14) . . ?
C19 C18 H18 119.3 . . ?
C2 C11 H11 124.0 . . ?
C12 C11 C2 112.09(13) . . ?
C12 C11 H11 124.0 . . ?
C21 C20 H20 119.1 . . ?
C19 C20 C21 121.78(14) . . ?
C19 C20 H20 119.1 . . ?
S1 C12 H12 123.8 . . ?
C11 C12 S1 112.49(11) . . ?
C11 C12 H12 123.8 . . ?
C6 C15 H15A 109.5 . . ?
C6 C15 H15B 109.5 . . ?
C6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C19 C23 120.82(16) . . ?
C20 C19 C18 118.27(13) . . ?
C20 C19 C23 120.90(17) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 B1 C16 129.60(12) . . ?
C1 B1 C5 113.18(11) . . ?
C1 B1 C16 117.10(11) . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
S1 C1 B1 C5 -172.98(10) . . . . ?
S1 C1 B1 C16 3.38(19) . . . . ?
C5 C4 C10 C9 -46.6(2) . . . . ?
C5 C4 C10 C13 134.93(14) . . . . ?
C5 C4 C3 C2 -0.4(2) . . . . ?
C5 C6 C7 C8 -33.5(2) . . . . ?
C4 C5 C6 C7 13.2(2) . . . . ?
C4 C5 C6 C15 -172.35(12) . . . . ?
C4 C5 B1 C16 168.26(13) . . . . ?
C4 C5 B1 C1 -15.95(17) . . . . ?
C4 C10 C9 C8 0.2(2) . . . . ?
C16 C21 C20 C19 -0.8(2) . . . . ?
C16 C17 C18 C19 -0.8(2) . . . . ?
C2 C1 B1 C5 7.45(19) . . . . ?
C2 C1 B1 C16 -176.19(12) . . . . ?
C2 C11 C12 S1 -0.31(18) . . . . ?
C6 C5 C4 C10 36.52(18) . . . . ?
C6 C5 C4 C3 -153.33(13) . . . . ?
C6 C5 B1 C16 -24.7(2) . . . . ?
C6 C5 B1 C1 151.10(12) . . . . ?
C1 S1 C12 C11 0.70(13) . . . . ?
C1 C2 C3 C4 -9.2(2) . . . . ?
C1 C2 C11 C12 -0.39(19) . . . . ?
C10 C4 C3 C2 170.06(12) . . . . ?
C21 C16 C17 C18 -1.6(2) . . . . ?
C21 C16 C17 C22 179.93(13) . . . . ?
C21 C16 B1 C5 97.16(17) . . . . ?
C21 C16 B1 C1 -78.48(17) . . . . ?
C21 C20 C19 C18 -1.5(2) . . . . ?
C21 C20 C19 C23 177.53(16) . . . . ?
C17 C16 C21 C20 2.3(2) . . . . ?
C17 C16 C21 C24 -178.87(13) . . . . ?
C17 C16 B1 C5 -86.82(18) . . . . ?
C17 C16 B1 C1 97.53(15) . . . . ?
C17 C18 C19 C20 2.3(2) . . . . ?
C17 C18 C19 C23 -176.76(15) . . . . ?
C7 C8 C9 C10 31.3(2) . . . . ?
C3 C4 C10 C9 142.86(15) . . . . ?
C3 C4 C10 C13 -35.60(18) . . . . ?
C3 C2 C1 S1 -174.77(10) . . . . ?
C3 C2 C1 B1 4.9(2) . . . . ?
C3 C2 C11 C12 174.87(14) . . . . ?
C9 C8 C7 C6 -3.4(2) . . . . ?
C11 C2 C1 S1 0.89(15) . . . . ?
C11 C2 C1 B1 -179.48(13) . . . . ?
C11 C2 C3 C4 175.83(14) . . . . ?
C12 S1 C1 C2 -0.90(11) . . . . ?
C12 S1 C1 B1 179.48(13) . . . . ?
C15 C6 C7 C8 151.42(15) . . . . ?
C22 C17 C18 C19 177.74(14) . . . . ?
C13 C10 C9 C8 178.69(14) . . . . ?
C24 C21 C20 C19 -179.60(14) . . . . ?
C14 C8 C7 C6 -179.72(14) . . . . ?
C14 C8 C9 C10 -152.20(15) . . . . ?
B1 C5 C4 C10 -156.87(12) . . . . ?
B1 C5 C4 C3 13.28(18) . . . . ?
B1 C5 C6 C7 -153.19(13) . . . . ?
B1 C5 C6 C15 21.29(19) . . . . ?
B1 C16 C21 C20 178.40(12) . . . . ?
B1 C16 C21 C24 -2.8(2) . . . . ?
B1 C16 C17 C18 -177.71(13) . . . . ?
B1 C16 C17 C22 3.80(19) . . . . ?

_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 1.117
_oxdiff_exptl_absorpt_empirical_full_min 0.847
####################################################################### 
# 
# 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_2642-lh_auto
_database_code_depnum_ccdc_archive 'CCDC 2456761'
loop_
_audit_author_name
_audit_author_address
'Hai-Jun Li'
;Zhengzhou University
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_date             2025-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H27 B S'
_chemical_formula_sum            'C25 H27 B S'
_chemical_formula_weight         370.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H B S '
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'
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/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                   16.9864(5)
_cell_length_b                   14.6975(4)
_cell_length_c                   8.4759(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.901(3)
_cell_angle_gamma                90
_cell_volume                     2090.59(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13237
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      31.1170
_cell_measurement_theta_min      2.7530
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27045
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.779
_diffrn_reflns_theta_min         2.427
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_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 0.842
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  28.00   0.50    1.00    --   -4.10 -99.00 150.00   52
  2  ω    -15.00  12.00   0.50    1.00    --   -4.10 -99.00   0.00   54
  3  ω    -65.00   9.00   0.50    1.00    --   -4.10 -38.00 -60.00  148
  4  ω     -3.00  76.00   0.50    1.00    --    6.13  57.00-180.00  158
  5  ω    -15.00  66.00   0.50    1.00    --   -4.10  38.00 -90.00  162
  6  ω    -79.00   5.00   0.50    1.00    --   -4.10 -19.00  60.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0419833000
_diffrn_orient_matrix_UB_12      0.0041495000
_diffrn_orient_matrix_UB_13      -0.0196201000
_diffrn_orient_matrix_UB_21      -0.0048797000
_diffrn_orient_matrix_UB_22      -0.0325699000
_diffrn_orient_matrix_UB_23      0.0594677000
_diffrn_orient_matrix_UB_31      0.0004369000
_diffrn_orient_matrix_UB_32      0.0353633000
_diffrn_orient_matrix_UB_33      0.0570693000
_diffrn_oxdiff_digest_hkl        
;
43f629031caddf80a8c3c553169eb2003bc3fb
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4430
_reflns_number_total             5508
_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 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      1.074
_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)+(0.0657P)²+0.5102P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1255
_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:
 C6(H6), C12(H12), C10(H10), C21(H21), C3(H3), C19(H19)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C5(H5A,H5B,H5C), C15(H15A,H15B,
 H15C), C24(H24A,H24B,H24C), C14(H14A,H14B,H14C), C23(H23A,H23B,H23C)
;
_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
S1 S 0.15551(2) 0.43118(2) 0.31973(4) 0.03074(11) Uani 1 1 d . . . . .
C7 C 0.38186(8) 0.39458(8) 0.68887(15) 0.0221(3) Uani 1 1 d . . . . .
C13 C 0.46563(8) 0.38967(8) 0.76874(16) 0.0243(3) Uani 1 1 d . . . . .
C2 C 0.28669(8) 0.35702(9) 0.44757(15) 0.0240(3) Uani 1 1 d . . . . .
C17 C 0.19585(8) 0.57711(8) 0.62476(16) 0.0243(3) Uani 1 1 d . . . . .
C22 C 0.11951(8) 0.56911(9) 0.66777(17) 0.0261(3) Uani 1 1 d . . . . .
C8 C 0.32429(8) 0.46014(8) 0.74264(15) 0.0233(3) Uani 1 1 d . . . . .
C20 C 0.10365(8) 0.73352(9) 0.66401(17) 0.0289(3) Uani 1 1 d . . . . .
C6 C 0.36139(8) 0.34627(8) 0.55080(15) 0.0240(3) Uani 1 1 d . . . . .
H6 H 0.398501 0.303423 0.521763 0.029 Uiso 1 1 calc R U . . .
C12 C 0.49062(8) 0.38920(9) 0.92880(16) 0.0272(3) Uani 1 1 d . . . . .
H12 H 0.546579 0.385845 0.962051 0.033 Uiso 1 1 calc R U . . .
C18 C 0.22312(8) 0.66464(9) 0.59227(18) 0.0286(3) Uani 1 1 d . . . . .
C9 C 0.32324(8) 0.47612(9) 0.90348(16) 0.0266(3) Uani 1 1 d . . . . .
C1 C 0.23677(8) 0.42945(9) 0.47092(16) 0.0258(3) Uani 1 1 d . . . . .
C10 C 0.36834(9) 0.42887(9) 1.03758(16) 0.0290(3) Uani 1 1 d . . . . .
H10 H 0.341885 0.421866 1.127716 0.035 Uiso 1 1 calc R U . . .
C21 C 0.07503(8) 0.64692(9) 0.68725(17) 0.0288(3) Uani 1 1 d . . . . .
H21 H 0.023699 0.640449 0.717259 0.035 Uiso 1 1 calc R U . . .
C4 C 0.18675(9) 0.33518(9) 0.22952(16) 0.0292(3) Uani 1 1 d . . . . .
C11 C 0.44252(9) 0.39316(8) 1.05388(16) 0.0282(3) Uani 1 1 d . . . . .
C3 C 0.25744(8) 0.30373(9) 0.30975(16) 0.0274(3) Uani 1 1 d . . . . .
H3 H 0.284351 0.251931 0.277408 0.033 Uiso 1 1 calc R U . . .
C19 C 0.17717(8) 0.74083(9) 0.61285(18) 0.0309(3) Uani 1 1 d . . . . .
H19 H 0.196630 0.799412 0.591308 0.037 Uiso 1 1 calc R U . . .
C16 C 0.52901(8) 0.38508(10) 0.66166(17) 0.0318(3) Uani 1 1 d . . . . .
H16A H 0.521782 0.329563 0.596999 0.048 Uiso 1 1 calc R U . . .
H16B H 0.581821 0.384370 0.727357 0.048 Uiso 1 1 calc R U . . .
H16C H 0.524469 0.438338 0.591264 0.048 Uiso 1 1 calc R U . . .
C25 C 0.08557(9) 0.47723(10) 0.7014(2) 0.0378(4) Uani 1 1 d . . . . .
H25A H 0.052680 0.454281 0.604360 0.057 Uiso 1 1 calc R U . . .
H25B H 0.052797 0.483319 0.786368 0.057 Uiso 1 1 calc R U . . .
H25C H 0.129245 0.434550 0.735329 0.057 Uiso 1 1 calc R U . . .
C5 C 0.13751(10) 0.29618(12) 0.08312(19) 0.0404(4) Uani 1 1 d . . . . .
H5A H 0.082198 0.289642 0.101261 0.061 Uiso 1 1 calc R U . . .
H5B H 0.158652 0.236419 0.060032 0.061 Uiso 1 1 calc R U . . .
H5C H 0.139495 0.336968 -0.007639 0.061 Uiso 1 1 calc R U . . .
C15 C 0.48288(11) 0.36440(10) 1.21715(18) 0.0379(3) Uani 1 1 d . . . . .
H15A H 0.500106 0.300900 1.213430 0.057 Uiso 1 1 calc R U . . .
H15B H 0.445441 0.370311 1.293679 0.057 Uiso 1 1 calc R U . . .
H15C H 0.529348 0.403270 1.250539 0.057 Uiso 1 1 calc R U . . .
C24 C 0.05779(10) 0.81756(11) 0.6966(2) 0.0407(4) Uani 1 1 d . . . . .
H24A H 0.002445 0.801027 0.702717 0.061 Uiso 1 1 calc R U . . .
H24B H 0.058941 0.861620 0.610248 0.061 Uiso 1 1 calc R U . . .
H24C H 0.082183 0.844641 0.798188 0.061 Uiso 1 1 calc R U . . .
C14 C 0.26839(10) 0.54575(12) 0.96282(19) 0.0401(4) Uani 1 1 d . . . . .
H14A H 0.260988 0.597347 0.888764 0.060 Uiso 1 1 calc R U . . .
H14B H 0.292193 0.567193 1.069021 0.060 Uiso 1 1 calc R U . . .
H14C H 0.216654 0.517588 0.968909 0.060 Uiso 1 1 calc R U . . .
C23 C 0.30252(10) 0.67702(11) 0.5355(3) 0.0459(4) Uani 1 1 d . . . . .
H23A H 0.342555 0.638396 0.598861 0.069 Uiso 1 1 calc R U . . .
H23B H 0.318929 0.740865 0.548074 0.069 Uiso 1 1 calc R U . . .
H23C H 0.297545 0.659830 0.422651 0.069 Uiso 1 1 calc R U . . .
B1 B 0.25238(9) 0.49246(9) 0.61409(18) 0.0245(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 C1 1.7323(14) . ?
S1 C4 1.7270(14) . ?
C7 C13 1.4799(18) . ?
C7 C8 1.4935(17) . ?
C7 C6 1.3671(18) . ?
C13 C12 1.3575(19) . ?
C13 C16 1.5132(18) . ?
C2 C6 1.4342(18) . ?
C2 C1 1.3941(18) . ?
C2 C3 1.4301(18) . ?
C17 C22 1.4051(19) . ?
C17 C18 1.4090(18) . ?
C17 B1 1.5827(18) . ?
C22 C21 1.3945(18) . ?
C22 C25 1.5127(18) . ?
C8 C9 1.3862(18) . ?
C8 B1 1.579(2) . ?
C20 C21 1.3874(19) . ?
C20 C19 1.388(2) . ?
C20 C24 1.5087(18) . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.4363(19) . ?
C18 C19 1.3913(18) . ?
C18 C23 1.512(2) . ?
C9 C10 1.446(2) . ?
C9 C14 1.5210(19) . ?
C1 B1 1.517(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.352(2) . ?
C21 H21 0.9500 . ?
C4 C3 1.366(2) . ?
C4 C5 1.499(2) . ?
C11 C15 1.5068(19) . ?
C3 H3 0.9500 . ?
C19 H19 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
C4 S1 C1 92.94(7) . . ?
C13 C7 C8 121.37(11) . . ?
C6 C7 C13 117.74(11) . . ?
C6 C7 C8 120.30(11) . . ?
C7 C13 C16 116.79(11) . . ?
C12 C13 C7 125.96(12) . . ?
C12 C13 C16 117.24(12) . . ?
C1 C2 C6 119.84(12) . . ?
C1 C2 C3 113.09(12) . . ?
C3 C2 C6 126.92(12) . . ?
C22 C17 C18 118.14(11) . . ?
C22 C17 B1 122.78(11) . . ?
C18 C17 B1 119.07(11) . . ?
C17 C22 C25 121.17(12) . . ?
C21 C22 C17 120.05(12) . . ?
C21 C22 C25 118.71(12) . . ?
C7 C8 B1 117.18(11) . . ?
C9 C8 C7 121.20(12) . . ?
C9 C8 B1 120.09(11) . . ?
C21 C20 C19 117.87(12) . . ?
C21 C20 C24 121.52(13) . . ?
C19 C20 C24 120.60(13) . . ?
C7 C6 C2 123.29(11) . . ?
C7 C6 H6 118.4 . . ?
C2 C6 H6 118.4 . . ?
C13 C12 H12 116.1 . . ?
C13 C12 C11 127.72(13) . . ?
C11 C12 H12 116.1 . . ?
C17 C18 C23 120.58(12) . . ?
C19 C18 C17 120.18(12) . . ?
C19 C18 C23 119.24(12) . . ?
C8 C9 C10 127.28(12) . . ?
C8 C9 C14 122.75(13) . . ?
C10 C9 C14 109.90(12) . . ?
C2 C1 S1 109.80(10) . . ?
C2 C1 B1 123.02(12) . . ?
B1 C1 S1 127.12(10) . . ?
C9 C10 H10 115.2 . . ?
C11 C10 C9 129.69(13) . . ?
C11 C10 H10 115.2 . . ?
C22 C21 H21 119.1 . . ?
C20 C21 C22 121.82(12) . . ?
C20 C21 H21 119.1 . . ?
C3 C4 S1 111.27(10) . . ?
C3 C4 C5 128.15(13) . . ?
C5 C4 S1 120.57(11) . . ?
C12 C11 C15 115.88(13) . . ?
C10 C11 C12 124.60(13) . . ?
C10 C11 C15 119.15(13) . . ?
C2 C3 H3 123.6 . . ?
C4 C3 C2 112.89(12) . . ?
C4 C3 H3 123.6 . . ?
C20 C19 C18 121.74(12) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 B1 C17 127.48(12) . . ?
C1 B1 C17 119.55(12) . . ?
C1 B1 C8 112.90(11) . . ?

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
S1 C1 B1 C17 -7.40(19) . . . . ?
S1 C1 B1 C8 169.78(10) . . . . ?
S1 C4 C3 C2 0.76(16) . . . . ?
C7 C13 C12 C11 0.1(2) . . . . ?
C7 C8 C9 C10 -6.6(2) . . . . ?
C7 C8 C9 C14 176.87(13) . . . . ?
C7 C8 B1 C17 -163.94(12) . . . . ?
C7 C8 B1 C1 19.15(16) . . . . ?
C13 C7 C8 C9 -40.72(18) . . . . ?
C13 C7 C8 B1 153.37(11) . . . . ?
C13 C7 C6 C2 -168.99(11) . . . . ?
C13 C12 C11 C10 -24.2(2) . . . . ?
C13 C12 C11 C15 162.79(13) . . . . ?
C2 C1 B1 C17 175.73(12) . . . . ?
C2 C1 B1 C8 -7.10(18) . . . . ?
C17 C22 C21 C20 0.5(2) . . . . ?
C17 C18 C19 C20 -0.5(2) . . . . ?
C22 C17 C18 C19 4.1(2) . . . . ?
C22 C17 C18 C23 -176.16(15) . . . . ?
C22 C17 B1 C8 -99.73(17) . . . . ?
C22 C17 B1 C1 77.00(18) . . . . ?
C8 C7 C13 C12 44.95(18) . . . . ?
C8 C7 C13 C16 -134.83(12) . . . . ?
C8 C7 C6 C2 2.31(19) . . . . ?
C8 C9 C10 C11 34.3(2) . . . . ?
C6 C7 C13 C12 -143.84(13) . . . . ?
C6 C7 C13 C16 36.37(16) . . . . ?
C6 C7 C8 C9 148.30(13) . . . . ?
C6 C7 C8 B1 -17.62(17) . . . . ?
C6 C2 C1 S1 174.87(10) . . . . ?
C6 C2 C1 B1 -7.8(2) . . . . ?
C6 C2 C3 C4 -175.36(13) . . . . ?
C18 C17 C22 C21 -4.1(2) . . . . ?
C18 C17 C22 C25 178.86(14) . . . . ?
C18 C17 B1 C8 79.31(18) . . . . ?
C18 C17 B1 C1 -103.97(15) . . . . ?
C9 C8 B1 C17 30.0(2) . . . . ?
C9 C8 B1 C1 -146.92(12) . . . . ?
C9 C10 C11 C12 -5.4(2) . . . . ?
C9 C10 C11 C15 167.41(13) . . . . ?
C1 S1 C4 C3 -1.15(11) . . . . ?
C1 S1 C4 C5 178.19(13) . . . . ?
C1 C2 C6 C7 11.05(19) . . . . ?
C1 C2 C3 C4 0.17(17) . . . . ?
C21 C20 C19 C18 -3.0(2) . . . . ?
C4 S1 C1 C2 1.22(11) . . . . ?
C4 S1 C1 B1 -175.99(13) . . . . ?
C3 C2 C6 C7 -173.69(13) . . . . ?
C3 C2 C1 S1 -1.01(14) . . . . ?
C3 C2 C1 B1 176.34(12) . . . . ?
C19 C20 C21 C22 3.0(2) . . . . ?
C16 C13 C12 C11 179.85(12) . . . . ?
C25 C22 C21 C20 177.68(14) . . . . ?
C5 C4 C3 C2 -178.51(14) . . . . ?
C24 C20 C21 C22 -175.57(14) . . . . ?
C24 C20 C19 C18 175.58(14) . . . . ?
C14 C9 C10 C11 -148.78(15) . . . . ?
C23 C18 C19 C20 179.70(15) . . . . ?
B1 C17 C22 C21 174.97(13) . . . . ?
B1 C17 C22 C25 -2.1(2) . . . . ?
B1 C17 C18 C19 -175.00(13) . . . . ?
B1 C17 C18 C23 4.8(2) . . . . ?
B1 C8 C9 C10 158.90(13) . . . . ?
B1 C8 C9 C14 -17.6(2) . . . . ?

_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 1.761
_oxdiff_exptl_absorpt_empirical_full_min 0.643
####################################################################### 
# 
# 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_202406213_auto
_database_code_depnum_ccdc_archive 'CCDC 2456757'
loop_
_audit_author_name
_audit_author_address
'Hai-Jun Li'
;Zhengzhou University
China
;
_audit_update_record             
;
2025-06-05 deposited with the CCDC.	2026-06-11 downloaded from the CCDC.
;
_audit_creation_date             2025-06-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H27 B S'
_chemical_formula_sum            'C25 H27 B S'
_chemical_formula_weight         370.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H2N1O4B1S1
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'
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      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                   8.2159(4)
_cell_length_b                   11.6107(7)
_cell_length_c                   12.0340(8)
_cell_angle_alpha                87.512(5)
_cell_angle_beta                 82.495(5)
_cell_angle_gamma                74.927(5)
_cell_volume                     1098.91(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3786
_cell_measurement_temperature    293.00(10)
_cell_measurement_theta_max      70.7490
_cell_measurement_theta_min      3.9480
_shelx_estimated_absorpt_T_max   0.879
_shelx_estimated_absorpt_T_min   0.816
_exptl_absorpt_coefficient_mu    1.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
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    1.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7936
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.868
_diffrn_reflns_theta_min         3.705
_diffrn_ambient_temperature      293.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  35.00   1.00    1.00    --  -33.50  57.00 -30.00   87
  2  ω   -102.00 -15.00   1.00    1.00    --  -33.50 -57.00  90.00   87
  3  ω    -71.00  39.00   1.00    1.00    --  -33.50  19.00 -90.00  110
  4  ω     14.00 107.00   1.00    1.00    --   36.47  37.00  90.00   93
  5  ω     61.00 110.00   1.00    1.00    --   36.47 178.00 120.00   49
  6  ω      1.00  76.00   1.00    1.00    --   36.47 -99.00 120.00   75
  7  ω    -18.00  65.00   1.00    1.00    --   36.47 -77.00-150.00   83
  8  ω    -18.00  65.00   1.00    1.00    --   36.47 -77.00 -30.00   83
  9  ω     56.00  92.00   1.00    1.00    --   36.47-132.00 -73.00   36
 10  ω     66.00 109.00   1.00    1.00    --   36.47  19.00  30.00   43
 11  ω     44.00  71.00   1.00    1.00    --   36.47 -99.00-180.00   27
 12  ω      9.00  61.00   1.00    1.00    --   36.47  19.00  30.00   52
 13  ω     61.00  86.00   1.00    1.00    --   36.47 178.00 150.00   25
 14  ω     71.00 101.00   1.00    3.50    --  108.00 -94.00-150.00   30
 15  ω     48.00 109.00   1.00    3.50    --  108.00-111.00 -30.00   61
 16  ω    101.00 132.00   1.00    3.50    --  108.00  61.00 -30.00   31
 17  ω     48.00 127.00   1.00    3.50    --  108.00 -61.00 -30.00   79
 18  ω     38.00  63.00   1.00    3.50    --  108.00 -94.00   0.00   25
 19  ω     42.00 131.00   1.00    3.50    --  108.00 -30.00 120.00   89
 20  ω     78.00 126.00   1.00    3.50    --  108.00 -61.00  30.00   48
 21  ω    150.00 176.00   1.00    3.50    --  108.00  45.00 120.00   26
 22  ω     75.00 108.00   1.00    3.50    --  108.00-111.00 150.00   33
 23  ω     45.00 133.00   1.00    3.50    --  108.00 -30.00-150.00   88
 24  ω     91.00 133.00   1.00    3.50    --  108.00  45.00 120.00   42
 25  ω     53.00  79.00   1.00    3.50    --  108.00 -94.00-180.00   26
 26  ω     69.00 104.00   1.00    3.50    --  108.00 -94.00  30.00   35
 27  ω     36.00 149.00   1.00    3.50    --  108.00 -15.00 -60.00  113
 28  ω    115.00 171.00   1.00    3.50    --  108.00  77.00 -60.00   56
 29  ω     44.00 103.00   1.00    3.50    --  108.00 -61.00-180.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0088238000
_diffrn_orient_matrix_UB_12      -0.0885261000
_diffrn_orient_matrix_UB_13      0.0995298000
_diffrn_orient_matrix_UB_21      0.0418936000
_diffrn_orient_matrix_UB_22      -0.1047104000
_diffrn_orient_matrix_UB_23      -0.0822182000
_diffrn_orient_matrix_UB_31      0.1909541000
_diffrn_orient_matrix_UB_32      -0.0091058000
_diffrn_orient_matrix_UB_33      -0.0029291000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3346
_reflns_number_total             4125
_reflns_odcompleteness_completeness 99.97
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.053
_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)+(0.0991P)²+0.1002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1606
_refine_ls_wR_factor_ref         0.1754
_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:
 C21(H21), C19(H19), C10(H10), C3(H3), C12(H12)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C15(H15A,H15B,H15C), C7(H7A,H7B,H7C)
2.c :
 C6(H6)
;
_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
S1 S 0.92402(8) 0.05570(5) 0.69499(6) 0.0646(2) Uani 1 1 d . . . . .
C17 C 0.6048(2) 0.25787(17) 0.65173(16) 0.0477(4) Uani 1 1 d . . . . .
C1 C 0.8735(3) 0.19129(18) 0.76279(18) 0.0511(5) Uani 1 1 d . . . . .
C18 C 0.5052(3) 0.18057(19) 0.69761(18) 0.0525(5) Uani 1 1 d . . . . .
C9 C 0.8583(3) 0.47880(19) 0.72770(18) 0.0538(5) Uani 1 1 d . . . . .
C22 C 0.5893(3) 0.29841(18) 0.54063(17) 0.0519(5) Uani 1 1 d . . . . .
C2 C 0.9681(3) 0.1792(2) 0.85173(18) 0.0548(5) Uani 1 1 d . . . . .
C8 C 0.7196(3) 0.42775(17) 0.75341(16) 0.0484(4) Uani 1 1 d . . . . .
C13 C 0.5681(3) 0.4979(2) 0.81147(18) 0.0562(5) Uani 1 1 d . . . . .
C21 C 0.4789(3) 0.2627(2) 0.47907(18) 0.0591(5) Uani 1 1 d . . . . .
H21 H 0.469678 0.290914 0.406030 0.071 Uiso 1 1 calc R U . . .
C19 C 0.3971(3) 0.1468(2) 0.6336(2) 0.0588(5) Uani 1 1 d . . . . .
H19 H 0.332311 0.096108 0.665121 0.071 Uiso 1 1 calc R U . . .
C20 C 0.3824(3) 0.1863(2) 0.52397(19) 0.0590(5) Uani 1 1 d . . . . .
C10 C 0.8426(3) 0.5952(2) 0.7612(2) 0.0624(6) Uani 1 1 d . . . . .
H10 H 0.934048 0.628666 0.742626 0.075 Uiso 1 1 calc R U . . .
C3 C 1.0745(3) 0.0628(2) 0.8632(2) 0.0664(6) Uani 1 1 d . . . . .
H3 H 1.143149 0.040837 0.920173 0.080 Uiso 1 1 calc R U . . .
C11 C 0.6967(4) 0.6623(2) 0.8207(2) 0.0661(6) Uani 1 1 d . . . . .
C12 C 0.5619(3) 0.6120(2) 0.8455(2) 0.0652(6) Uani 1 1 d . . . . .
H12 H 0.463113 0.655914 0.886530 0.078 Uiso 1 1 calc R U . . .
C14 C 1.0227(3) 0.4134(2) 0.6622(2) 0.0676(6) Uani 1 1 d . . . . .
H14A H 1.100357 0.373269 0.713040 0.101 Uiso 1 1 calc R U . . .
H14B H 1.071078 0.469263 0.616985 0.101 Uiso 1 1 calc R U . . .
H14C H 1.001541 0.355912 0.614681 0.101 Uiso 1 1 calc R U . . .
C4 C 1.0666(3) -0.0134(2) 0.7830(3) 0.0703(7) Uani 1 1 d . . . . .
C5 C 0.9624(3) 0.2731(2) 0.9267(2) 0.0688(6) Uani 1 1 d . . . . .
C25 C 0.6947(3) 0.3784(2) 0.4843(2) 0.0685(6) Uani 1 1 d . . . . .
H25A H 0.683178 0.445549 0.531251 0.103 Uiso 1 1 calc R U . . .
H25B H 0.656105 0.406026 0.413564 0.103 Uiso 1 1 calc R U . . .
H25C H 0.811833 0.334533 0.472253 0.103 Uiso 1 1 calc R U . . .
C23 C 0.5028(4) 0.1375(2) 0.8183(2) 0.0708(7) Uani 1 1 d . . . . .
H23A H 0.579461 0.168787 0.854391 0.106 Uiso 1 1 calc R U . . .
H23B H 0.537537 0.051900 0.820266 0.106 Uiso 1 1 calc R U . . .
H23C H 0.389920 0.164449 0.856730 0.106 Uiso 1 1 calc R U . . .
B1 B 0.7320(3) 0.2950(2) 0.72219(19) 0.0472(5) Uani 1 1 d . . . . .
C16 C 0.4122(3) 0.4526(3) 0.8427(3) 0.0811(8) Uani 1 1 d . . . . .
H16A H 0.373795 0.432288 0.775941 0.122 Uiso 1 1 calc R U . . .
H16B H 0.324206 0.513535 0.882129 0.122 Uiso 1 1 calc R U . . .
H16C H 0.439109 0.383200 0.889865 0.122 Uiso 1 1 calc R U . . .
C24 C 0.2647(4) 0.1467(3) 0.4567(3) 0.0836(8) Uani 1 1 d . . . . .
H24A H 0.211493 0.211881 0.410956 0.125 Uiso 1 1 calc R U . . .
H24B H 0.179264 0.121432 0.506592 0.125 Uiso 1 1 calc R U . . .
H24C H 0.328501 0.081488 0.409625 0.125 Uiso 1 1 calc R U . . .
C15 C 0.6832(5) 0.7875(2) 0.8584(3) 0.0945(10) Uani 1 1 d . . . . .
H15A H 0.696459 0.786038 0.936616 0.142 Uiso 1 1 calc R U . . .
H15B H 0.574016 0.838061 0.846757 0.142 Uiso 1 1 calc R U . . .
H15C H 0.770707 0.817722 0.815869 0.142 Uiso 1 1 calc R U . . .
C6 C 0.9682(4) 0.3447(3) 0.9909(3) 0.0928(9) Uani 1 1 d . . . . .
H6 H 0.972754 0.401479 1.041808 0.111 Uiso 1 1 calc R U . . .
C7 C 1.1680(5) -0.1407(3) 0.7646(4) 0.1089(12) Uani 1 1 d . . . . .
H7A H 1.095075 -0.187724 0.746263 0.163 Uiso 1 1 calc R U . . .
H7B H 1.215949 -0.171770 0.831736 0.163 Uiso 1 1 calc R U . . .
H7C H 1.257589 -0.143637 0.704175 0.163 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
S1 C1 1.732(2) . ?
S1 C4 1.703(3) . ?
C17 C18 1.415(3) . ?
C17 C22 1.409(3) . ?
C17 B1 1.579(3) . ?
C1 C2 1.384(3) . ?
C1 B1 1.552(3) . ?
C18 C19 1.386(3) . ?
C18 C23 1.515(3) . ?
C9 C8 1.410(3) . ?
C9 C10 1.397(3) . ?
C9 C14 1.504(3) . ?
C22 C21 1.393(3) . ?
C22 C25 1.511(3) . ?
C2 C3 1.418(3) . ?
C2 C5 1.433(3) . ?
C8 C13 1.413(3) . ?
C8 B1 1.577(3) . ?
C13 C12 1.390(3) . ?
C13 C16 1.505(4) . ?
C21 H21 0.9300 . ?
C21 C20 1.385(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(3) . ?
C20 C24 1.507(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.377(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.356(4) . ?
C11 C12 1.375(4) . ?
C11 C15 1.513(3) . ?
C12 H12 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C4 C7 1.505(4) . ?
C5 C6 1.173(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 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
C4 S1 C1 94.04(12) . . ?
C18 C17 B1 120.91(18) . . ?
C22 C17 C18 117.79(18) . . ?
C22 C17 B1 121.28(17) . . ?
C2 C1 S1 108.41(16) . . ?
C2 C1 B1 132.9(2) . . ?
B1 C1 S1 118.56(15) . . ?
C17 C18 C23 122.53(19) . . ?
C19 C18 C17 120.08(19) . . ?
C19 C18 C23 117.28(19) . . ?
C8 C9 C14 122.32(19) . . ?
C10 C9 C8 119.4(2) . . ?
C10 C9 C14 118.2(2) . . ?
C17 C22 C25 121.13(19) . . ?
C21 C22 C17 120.43(19) . . ?
C21 C22 C25 118.42(19) . . ?
C1 C2 C3 113.5(2) . . ?
C1 C2 C5 124.7(2) . . ?
C3 C2 C5 121.8(2) . . ?
C9 C8 C13 118.19(19) . . ?
C9 C8 B1 121.77(18) . . ?
C13 C8 B1 120.02(18) . . ?
C8 C13 C16 122.6(2) . . ?
C12 C13 C8 119.7(2) . . ?
C12 C13 C16 117.7(2) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 C22 121.6(2) . . ?
C20 C21 H21 119.2 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.1(2) . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 117.98(19) . . ?
C21 C20 C24 121.5(2) . . ?
C19 C20 C24 120.5(2) . . ?
C9 C10 H10 118.8 . . ?
C11 C10 C9 122.4(2) . . ?
C11 C10 H10 118.8 . . ?
C2 C3 H3 123.2 . . ?
C4 C3 C2 113.6(2) . . ?
C4 C3 H3 123.2 . . ?
C10 C11 C15 121.6(3) . . ?
C12 C11 C10 117.9(2) . . ?
C12 C11 C15 120.5(3) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 C13 122.4(2) . . ?
C11 C12 H12 118.8 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C3 C4 S1 110.46(18) . . ?
C3 C4 C7 128.4(3) . . ?
C7 C4 S1 121.1(3) . . ?
C6 C5 C2 175.1(3) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C1 B1 C17 115.97(17) . . ?
C1 B1 C8 120.17(17) . . ?
C8 B1 C17 123.85(17) . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C6 H6 180.0 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 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
S1 C1 C2 C3 -0.8(2) . . . . ?
S1 C1 C2 C5 179.18(19) . . . . ?
S1 C1 B1 C17 20.0(2) . . . . ?
S1 C1 B1 C8 -160.99(15) . . . . ?
C17 C18 C19 C20 0.1(3) . . . . ?
C17 C22 C21 C20 -0.5(3) . . . . ?
C1 S1 C4 C3 1.0(2) . . . . ?
C1 S1 C4 C7 -177.0(2) . . . . ?
C1 C2 C3 C4 1.7(3) . . . . ?
C18 C17 C22 C21 0.0(3) . . . . ?
C18 C17 C22 C25 -178.3(2) . . . . ?
C18 C17 B1 C1 59.4(3) . . . . ?
C18 C17 B1 C8 -119.5(2) . . . . ?
C18 C19 C20 C21 -0.6(3) . . . . ?
C18 C19 C20 C24 179.4(2) . . . . ?
C9 C8 C13 C12 -2.7(3) . . . . ?
C9 C8 C13 C16 179.7(2) . . . . ?
C9 C8 B1 C17 -125.8(2) . . . . ?
C9 C8 B1 C1 55.3(3) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C9 C10 C11 C15 178.7(2) . . . . ?
C22 C17 C18 C19 0.2(3) . . . . ?
C22 C17 C18 C23 -176.1(2) . . . . ?
C22 C17 B1 C1 -119.2(2) . . . . ?
C22 C17 B1 C8 61.8(3) . . . . ?
C22 C21 C20 C19 0.8(3) . . . . ?
C22 C21 C20 C24 -179.2(2) . . . . ?
C2 C1 B1 C17 -154.8(2) . . . . ?
C2 C1 B1 C8 24.2(3) . . . . ?
C2 C3 C4 S1 -1.7(3) . . . . ?
C2 C3 C4 C7 176.1(3) . . . . ?
C8 C9 C10 C11 1.2(3) . . . . ?
C8 C13 C12 C11 2.8(3) . . . . ?
C13 C8 B1 C17 56.0(3) . . . . ?
C13 C8 B1 C1 -122.9(2) . . . . ?
C10 C9 C8 C13 0.8(3) . . . . ?
C10 C9 C8 B1 -177.46(18) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C14 C9 C8 C13 -177.5(2) . . . . ?
C14 C9 C8 B1 4.3(3) . . . . ?
C14 C9 C10 C11 179.5(2) . . . . ?
C4 S1 C1 C2 -0.12(17) . . . . ?
C4 S1 C1 B1 -176.13(17) . . . . ?
C5 C2 C3 C4 -178.3(2) . . . . ?
C25 C22 C21 C20 177.8(2) . . . . ?
C23 C18 C19 C20 176.6(2) . . . . ?
B1 C17 C18 C19 -178.53(19) . . . . ?
B1 C17 C18 C23 5.2(3) . . . . ?
B1 C17 C22 C21 178.69(19) . . . . ?
B1 C17 C22 C25 0.4(3) . . . . ?
B1 C1 C2 C3 174.4(2) . . . . ?
B1 C1 C2 C5 -5.6(4) . . . . ?
B1 C8 C13 C12 175.57(18) . . . . ?
B1 C8 C13 C16 -2.0(3) . . . . ?
C16 C13 C12 C11 -179.5(2) . . . . ?
C15 C11 C12 C13 179.3(2) . . . . ?

_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 1.241
_oxdiff_exptl_absorpt_empirical_full_min 0.859
