# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_cl-20240704_auto
_database_code_depnum_ccdc_archive 'CCDC 2487579'
loop_
_audit_author_name
_audit_author_address
'cao lei'
;Henan Normal University
China
;
_audit_update_record             
;
2025-09-12 deposited with the CCDC.	2026-03-02 downloaded from the CCDC.
;
_audit_creation_date             2024-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H25 B3 Cl2 N2 O2'
_chemical_formula_sum            'C21 H25 B3 Cl2 N2 O2'
_chemical_formula_weight         440.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 B1 Cl1 O1 N1'
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.7778(2)
_cell_length_b                   11.3784(2)
_cell_length_c                   20.6155(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.410(2)
_cell_angle_gamma                90
_cell_volume                     2279.25(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5400
_cell_measurement_temperature    170.00(10)
_cell_measurement_theta_max      71.1770
_cell_measurement_theta_min      4.4470
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    2.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.81a (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    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10599
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.336
_diffrn_reflns_theta_min         4.316
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00   7.00   1.00    1.13    --  -35.62  61.00 172.00   27
  2  ω    -91.00 -45.00   1.00    1.13    --  -35.62 -61.00  33.00   46
  3  ω     18.00 103.00   1.00    1.13    --   35.62  61.00 172.00   85
  4  ω     11.00  54.00   1.00    1.13    --   35.62 -61.00  33.00   43
  5  ω     90.00 160.00   1.00    4.53    --  106.81  61.00 172.00   70
  6  ω     55.00 123.00   1.00    4.53    --  106.81 -61.00  33.00   68
  7  ω      0.00  31.00   1.00    1.13    --  -35.62  57.00  30.00   31
  8  ω    -52.00  -8.00   1.00    1.13    --  -35.62  57.00  30.00   44
  9  ω     19.00  74.00   1.00    1.13    --   35.62 -99.00-150.00   55
 10  ω     67.00 106.00   1.00    1.13    --   35.62 178.00-180.00   39
 11  ω     64.00 105.00   1.00    1.13    --   35.62 178.00   0.00   41
 12  ω     32.00  74.00   1.00    1.13    --   35.62 -99.00   0.00   42
 13  ω    112.00 161.00   1.00    4.53    --  106.81  77.00 -60.00   49
 14  ω    123.00 173.00   1.00    4.53    --  106.81  77.00-120.00   50
 15  ω     36.00 140.00   1.00    4.53    --  106.81 -15.00   0.00  104
 16  ω    113.00 168.00   1.00    4.53    --  106.81 111.00  30.00   55
 17  ω     41.00  67.00   1.00    4.53    --  106.81-111.00-180.00   26
 18  ω    109.00 156.00   1.00    4.53    --  106.81 111.00-180.00   47
 19  ω    104.00 166.00   1.00    4.53    --  106.81 111.00 120.00   62
 20  ω     46.00 107.00   1.00    4.53    --  106.81-111.00 -90.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1563189000
_diffrn_orient_matrix_UB_12      -0.0217178000
_diffrn_orient_matrix_UB_13      0.0114369000
_diffrn_orient_matrix_UB_21      0.0129647000
_diffrn_orient_matrix_UB_22      0.0945880000
_diffrn_orient_matrix_UB_23      0.0538394000
_diffrn_orient_matrix_UB_31      -0.0227631000
_diffrn_orient_matrix_UB_32      -0.0944537000
_diffrn_orient_matrix_UB_33      0.0512344000
_diffrn_oxdiff_digest_frames     
;
01617facda20b7a0a5d5577b877f012dda000290f95
;
_diffrn_oxdiff_digest_hkl        
;
01623b8fb551bf88756484c5aca47e62118ca5
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3853
_reflns_number_total             4349
_reflns_odcompleteness_completeness 99.95
_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 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4349
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.050
_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)+(0.0591P)²+1.3084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), B19(H19A)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C30(H30), C17(H17), C26(H26), C29(H29), C27(H27), C28(H28),
 C14(H14), C15(H15), C5(H5), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl11 Cl 0.84707(7) 0.87904(6) 0.36526(3) 0.05552(19) Uani 1 1 d . . . . .
Cl12 Cl 0.54959(8) 0.48433(6) 0.32971(4) 0.0628(2) Uani 1 1 d . . . . .
O7 O 0.61401(14) 0.72427(13) 0.37978(6) 0.0330(3) Uani 1 1 d . . . . .
O9 O 0.50874(15) 0.81035(14) 0.28921(6) 0.0367(3) Uani 1 1 d . . . . .
N13 N 0.22940(17) 0.54608(16) 0.45905(8) 0.0346(4) Uani 1 1 d . . . . .
N22 N 0.03917(19) 0.22326(16) 0.41623(8) 0.0372(4) Uani 1 1 d . . . . .
C25 C 0.38677(19) 0.97569(17) 0.36964(9) 0.0279(4) Uani 1 1 d . . . . .
C8 C 0.51637(19) 0.79820(17) 0.34721(9) 0.0278(4) Uani 1 1 d . . . . .
C10 C 0.42897(19) 0.85378(17) 0.39378(9) 0.0278(4) Uani 1 1 d . . . . .
H10 H 0.485348 0.861663 0.437114 0.033 Uiso 1 1 calc R . . . .
C1 C 0.7075(2) 0.67790(19) 0.34124(9) 0.0311(4) Uani 1 1 d . . . . .
C18 C 0.2759(2) 0.44614(19) 0.48941(10) 0.0341(4) Uani 1 1 d . . . . .
H18 H 0.355708 0.450782 0.520105 0.041 Uiso 1 1 calc R . . . .
C30 C 0.2837(2) 0.99316(19) 0.31789(10) 0.0326(4) Uani 1 1 d . . . . .
H30 H 0.237505 0.927261 0.297360 0.039 Uiso 1 1 calc R . . . .
C17 C 0.2151(2) 0.33943(19) 0.47863(10) 0.0346(4) Uani 1 1 d . . . . .
H17 H 0.251785 0.272836 0.502350 0.041 Uiso 1 1 calc R . . . .
C16 C 0.0978(2) 0.32668(19) 0.43238(10) 0.0345(4) Uani 1 1 d . . . . .
C26 C 0.4526(2) 1.0742(2) 0.39820(10) 0.0381(5) Uani 1 1 d . . . . .
H26 H 0.523438 1.064377 0.433267 0.046 Uiso 1 1 calc R . . . .
C2 C 0.8226(2) 0.7421(2) 0.32969(10) 0.0372(5) Uani 1 1 d . . . . .
C6 C 0.6911(2) 0.5667(2) 0.31475(10) 0.0394(5) Uani 1 1 d . . . . .
C29 C 0.2480(2) 1.1056(2) 0.29614(11) 0.0412(5) Uani 1 1 d . . . . .
H29 H 0.177755 1.116165 0.260892 0.049 Uiso 1 1 calc R . . . .
C24 C 0.0915(3) 0.1143(2) 0.44680(11) 0.0418(5) Uani 1 1 d . . . . .
H24A H 0.191018 0.109335 0.444790 0.063 Uiso 1 1 calc GR . . . .
H24B H 0.046013 0.047255 0.423659 0.063 Uiso 1 1 calc GR . . . .
H24C H 0.072733 0.113100 0.492503 0.063 Uiso 1 1 calc GR . . . .
C27 C 0.4168(3) 1.1864(2) 0.37637(12) 0.0477(6) Uani 1 1 d . . . . .
H27 H 0.463090 1.252681 0.396470 0.057 Uiso 1 1 calc R . . . .
C28 C 0.3140(3) 1.2023(2) 0.32546(12) 0.0477(6) Uani 1 1 d . . . . .
H28 H 0.288861 1.279224 0.310743 0.057 Uiso 1 1 calc R . . . .
C14 C 0.1134(2) 0.5363(2) 0.41780(13) 0.0481(6) Uani 1 1 d . . . . .
H14 H 0.075959 0.605629 0.397142 0.058 Uiso 1 1 calc R . . . .
C15 C 0.0468(2) 0.4336(2) 0.40398(13) 0.0491(6) Uani 1 1 d . . . . .
H15 H -0.035536 0.433202 0.374760 0.059 Uiso 1 1 calc R . . . .
C5 C 0.7883(3) 0.5210(2) 0.27678(11) 0.0512(7) Uani 1 1 d . . . . .
H5 H 0.777746 0.443737 0.259465 0.061 Uiso 1 1 calc R . . . .
C3 C 0.9174(2) 0.6978(3) 0.29071(11) 0.0515(7) Uani 1 1 d . . . . .
H3 H 0.994742 0.743555 0.282284 0.062 Uiso 1 1 calc R . . . .
C4 C 0.8988(3) 0.5884(3) 0.26468(11) 0.0562(7) Uani 1 1 d . . . . .
H4 H 0.963371 0.558233 0.237743 0.067 Uiso 1 1 calc R . . . .
C23 C -0.0815(3) 0.2153(2) 0.36780(12) 0.0534(6) Uani 1 1 d . . . . .
H23A H -0.158495 0.257654 0.383656 0.080 Uiso 1 1 calc GR . . . .
H23B H -0.106745 0.132574 0.360606 0.080 Uiso 1 1 calc GR . . . .
H23C H -0.060326 0.250297 0.326656 0.080 Uiso 1 1 calc GR . . . .
B19 B 0.2994(2) 0.7654(2) 0.40232(11) 0.0306(5) Uani 1 1 d . . . . .
H19A H 0.243564 0.739147 0.361276 0.037 Uiso 1 1 calc R . . . .
B21 B 0.3130(2) 0.6631(2) 0.47017(12) 0.0351(5) Uani 1 1 d . . . . .
B20 B 0.2089(3) 0.7947(2) 0.46927(13) 0.0399(6) Uani 1 1 d . . . . .
H19B H 0.193(3) 0.836(2) 0.4127(13) 0.049(7) Uiso 1 1 d . . . . .
H20A H 0.250(3) 0.865(3) 0.5022(14) 0.054(8) Uiso 1 1 d . . . . .
H20B H 0.109(3) 0.761(3) 0.4742(13) 0.057(8) Uiso 1 1 d . . . . .
H21A H 0.412(4) 0.652(3) 0.4515(19) 0.097(12) Uiso 1 1 d . . . . .
H21B H 0.352(4) 0.678(4) 0.517(2) 0.110(14) 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
Cl11 C2 1.727(2) . ?
Cl12 C6 1.728(2) . ?
O7 C8 1.388(2) . ?
O7 C1 1.381(2) . ?
O9 C8 1.198(2) . ?
N13 C18 1.352(3) . ?
N13 C14 1.344(3) . ?
N13 B21 1.565(3) . ?
N22 C16 1.335(3) . ?
N22 C24 1.457(3) . ?
N22 C23 1.461(3) . ?
C25 C10 1.515(3) . ?
C25 C30 1.398(3) . ?
C25 C26 1.390(3) . ?
C8 C10 1.495(2) . ?
C10 H10 1.0000 . ?
C10 B19 1.642(3) . ?
C1 C2 1.385(3) . ?
C1 C6 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.359(3) . ?
C30 H30 0.9500 . ?
C30 C29 1.388(3) . ?
C17 H17 0.9500 . ?
C17 C16 1.415(3) . ?
C16 C15 1.417(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(3) . ?
C2 C3 1.388(3) . ?
C6 C5 1.397(3) . ?
C29 H29 0.9500 . ?
C29 C28 1.380(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.382(4) . ?
C28 H28 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.352(4) . ?
C15 H15 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.371(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.360(4) . ?
C4 H4 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
B19 H19A 1.0000 . ?
B19 B21 1.813(3) . ?
B19 B20 1.753(3) . ?
B19 H19B 1.35(3) . ?
B21 B20 1.810(4) . ?
B21 H21A 1.09(4) . ?
B21 H21B 1.02(4) . ?
B20 H19B 1.25(3) . ?
B20 H20A 1.10(3) . ?
B20 H20B 1.07(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O7 C8 114.64(14) . . ?
C18 N13 B21 120.30(17) . . ?
C14 N13 C18 116.07(19) . . ?
C14 N13 B21 123.56(18) . . ?
C16 N22 C24 121.45(19) . . ?
C16 N22 C23 121.12(19) . . ?
C24 N22 C23 117.4(2) . . ?
C30 C25 C10 121.84(18) . . ?
C26 C25 C10 120.17(18) . . ?
C26 C25 C30 117.98(19) . . ?
O7 C8 C10 110.94(15) . . ?
O9 C8 O7 121.04(17) . . ?
O9 C8 C10 128.01(18) . . ?
C25 C10 H10 108.3 . . ?
C25 C10 B19 114.26(15) . . ?
C8 C10 C25 109.31(15) . . ?
C8 C10 H10 108.3 . . ?
C8 C10 B19 108.22(16) . . ?
B19 C10 H10 108.3 . . ?
O7 C1 C2 120.00(19) . . ?
C6 C1 O7 121.5(2) . . ?
C6 C1 C2 118.44(19) . . ?
N13 C18 H18 118.0 . . ?
N13 C18 C17 123.91(19) . . ?
C17 C18 H18 118.0 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.8(2) . . ?
C29 C30 H30 119.6 . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.55(19) . . ?
C16 C17 H17 119.7 . . ?
N22 C16 C17 123.49(19) . . ?
N22 C16 C15 122.2(2) . . ?
C17 C16 C15 114.3(2) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(2) . . ?
C27 C26 H26 119.4 . . ?
C1 C2 Cl11 118.69(16) . . ?
C1 C2 C3 121.1(2) . . ?
C3 C2 Cl11 120.3(2) . . ?
C1 C6 Cl12 119.10(17) . . ?
C1 C6 C5 120.5(2) . . ?
C5 C6 Cl12 120.4(2) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.8 . . ?
N22 C24 H24A 109.5 . . ?
N22 C24 H24B 109.5 . . ?
N22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(2) . . ?
C28 C27 H27 119.9 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
N13 C14 H14 118.1 . . ?
N13 C14 C15 123.9(2) . . ?
C15 C14 H14 118.1 . . ?
C16 C15 H15 119.5 . . ?
C14 C15 C16 121.1(2) . . ?
C14 C15 H15 119.5 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.2 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.9(2) . . ?
C3 C4 H4 119.6 . . ?
N22 C23 H23A 109.5 . . ?
N22 C23 H23B 109.5 . . ?
N22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 B19 H19A 116.6 . . ?
C10 B19 B21 119.02(16) . . ?
C10 B19 B20 115.53(18) . . ?
C10 B19 H19B 105.9(12) . . ?
H19A B19 H19B 87.3 . . ?
B21 B19 H19A 116.6 . . ?
B21 B19 H19B 104.4(12) . . ?
B20 B19 H19A 116.6 . . ?
B20 B19 B21 60.96(14) . . ?
B20 B19 H19B 45.2(11) . . ?
N13 B21 B19 116.17(17) . . ?
N13 B21 B20 114.74(18) . . ?
N13 B21 H21A 109(2) . . ?
N13 B21 H21B 115(3) . . ?
B19 B21 H21A 78(2) . . ?
B19 B21 H21B 128(3) . . ?
B20 B21 B19 57.87(13) . . ?
B20 B21 H21A 128(2) . . ?
B20 B21 H21B 91(2) . . ?
H21A B21 H21B 96(3) . . ?
B19 B20 B21 61.17(13) . . ?
B19 B20 H19B 50.0(12) . . ?
B19 B20 H20A 116.4(15) . . ?
B19 B20 H20B 123.6(15) . . ?
B21 B20 H19B 109.2(13) . . ?
B21 B20 H20A 115.6(15) . . ?
B21 B20 H20B 102.6(16) . . ?
H19B B20 H20A 108(2) . . ?
H19B B20 H20B 101.7(19) . . ?
H20A B20 H20B 119(2) . . ?

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
Cl11 C2 C3 C4 178.00(18) . . . . ?
Cl12 C6 C5 C4 179.06(18) . . . . ?
O7 C8 C10 C25 147.43(16) . . . . ?
O7 C8 C10 B19 -87.57(18) . . . . ?
O7 C1 C2 Cl11 0.9(3) . . . . ?
O7 C1 C2 C3 -179.50(18) . . . . ?
O7 C1 C6 Cl12 0.5(3) . . . . ?
O7 C1 C6 C5 -178.96(18) . . . . ?
O9 C8 C10 C25 -33.3(3) . . . . ?
O9 C8 C10 B19 91.7(2) . . . . ?
N13 C18 C17 C16 1.5(3) . . . . ?
N13 C14 C15 C16 -0.8(4) . . . . ?
N13 B21 B20 B19 -106.5(2) . . . . ?
N22 C16 C15 C14 -175.4(2) . . . . ?
C25 C10 B19 B21 -142.86(17) . . . . ?
C25 C10 B19 B20 -73.4(2) . . . . ?
C25 C30 C29 C28 0.0(3) . . . . ?
C25 C26 C27 C28 0.1(3) . . . . ?
C8 O7 C1 C2 83.9(2) . . . . ?
C8 O7 C1 C6 -97.6(2) . . . . ?
C8 C10 B19 B21 95.1(2) . . . . ?
C8 C10 B19 B20 164.63(17) . . . . ?
C10 C25 C30 C29 -179.21(17) . . . . ?
C10 C25 C26 C27 179.22(18) . . . . ?
C10 B19 B21 N13 -151.17(18) . . . . ?
C10 B19 B21 B20 104.8(2) . . . . ?
C10 B19 B20 B21 -110.47(19) . . . . ?
C1 O7 C8 O9 6.5(3) . . . . ?
C1 O7 C8 C10 -174.18(17) . . . . ?
C1 C2 C3 C4 -1.6(3) . . . . ?
C1 C6 C5 C4 -1.4(3) . . . . ?
C18 N13 C14 C15 -2.6(4) . . . . ?
C18 N13 B21 B19 149.33(18) . . . . ?
C18 N13 B21 B20 -145.89(19) . . . . ?
C18 C17 C16 N22 175.2(2) . . . . ?
C18 C17 C16 C15 -4.7(3) . . . . ?
C30 C25 C10 C8 76.3(2) . . . . ?
C30 C25 C10 B19 -45.1(2) . . . . ?
C30 C25 C26 C27 0.4(3) . . . . ?
C30 C29 C28 C27 0.5(3) . . . . ?
C17 C16 C15 C14 4.4(4) . . . . ?
C26 C25 C10 C8 -102.44(19) . . . . ?
C26 C25 C10 B19 136.14(18) . . . . ?
C26 C25 C30 C29 -0.4(3) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C2 C1 C6 Cl12 178.98(15) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C6 C1 C2 Cl11 -177.55(15) . . . . ?
C6 C1 C2 C3 2.0(3) . . . . ?
C6 C5 C4 C3 1.9(4) . . . . ?
C24 N22 C16 C17 1.3(3) . . . . ?
C24 N22 C16 C15 -178.9(2) . . . . ?
C14 N13 C18 C17 2.3(3) . . . . ?
C14 N13 B21 B19 -27.6(3) . . . . ?
C14 N13 B21 B20 37.1(3) . . . . ?
C23 N22 C16 C17 -179.6(2) . . . . ?
C23 N22 C16 C15 0.2(3) . . . . ?
B21 N13 C18 C17 -174.8(2) . . . . ?
B21 N13 C14 C15 174.4(2) . . . . ?
B20 B19 B21 N13 104.0(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 1.485
_oxdiff_exptl_absorpt_empirical_full_min 0.711
