# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_4a
_database_code_depnum_ccdc_archive 'CCDC 2215404'
loop_
_audit_author_name
_audit_author_address
'Zaozao Qiu'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_audit_creation_date             2018-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H37 B10 N'
_chemical_formula_sum            'C36 H37 B10 N'
_chemical_formula_weight         591.76
_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 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3274(2)
_cell_length_b                   10.6035(2)
_cell_length_c                   16.1496(3)
_cell_angle_alpha                85.7010(10)
_cell_angle_beta                 81.2110(10)
_cell_angle_gamma                68.3690(10)
_cell_volume                     1624.31(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    181(2)
_cell_measurement_theta_max      54.992
_cell_measurement_theta_min      4.42
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1384 before and 0.0723 after correction. The Ratio of minimum to maximum transmission is 0.6457. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17181
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.016
_diffrn_reflns_theta_min         4.419
_diffrn_ambient_temperature      180.78
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5301
_reflns_number_total             6105
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6105
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.045
_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)+(0.0603P)²+0.4721P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1382
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C33(H33),
 C34(H34), C35(H35), C36(H36)
2.c Boron cage BH refined with riding coordinates:
 C2(H2), B4(H4), B5(H5A), B7(H7A), B8(H8A), B9(H9A), B10(H10), B11(H11),
 B12(H12A)
;
_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
N1 N 0.41706(13) 0.54346(13) 0.77869(8) 0.0390(3) Uani 1 1 d . . . . .
C1 C 0.40724(14) 0.26670(14) 0.74873(8) 0.0298(3) Uani 1 1 d . . . . .
C2 C 0.27817(14) 0.34763(15) 0.81923(8) 0.0303(3) Uani 1 1 d . . . . .
H2 H 0.270062 0.448490 0.840898 0.036 Uiso 1 1 calc R . . . .
C3 C 0.51952(15) 0.32378(16) 0.70918(9) 0.0348(3) Uani 1 1 d . . . . .
H3A H 0.611739 0.248521 0.707745 0.042 Uiso 1 1 calc R . . . .
H3B H 0.503850 0.348629 0.650231 0.042 Uiso 1 1 calc R . . . .
C4 C 0.53311(15) 0.44355(15) 0.74664(9) 0.0330(3) Uani 1 1 d . . . . .
C5 C 0.66583(16) 0.45206(17) 0.74147(10) 0.0386(4) Uani 1 1 d . . . . .
H5 H 0.747481 0.378505 0.720388 0.046 Uiso 1 1 calc R . . . .
C6 C 0.67747(18) 0.56784(18) 0.76716(11) 0.0458(4) Uani 1 1 d . . . . .
H6 H 0.766569 0.576759 0.762142 0.055 Uiso 1 1 calc R . . . .
C7 C 0.55675(18) 0.67117(17) 0.80048(11) 0.0452(4) Uani 1 1 d . . . . .
H7 H 0.561349 0.752126 0.819074 0.054 Uiso 1 1 calc R . . . .
C8 C 0.43127(17) 0.65393(16) 0.80595(11) 0.0424(4) Uani 1 1 d . . . . .
H8 H 0.349186 0.723864 0.830387 0.051 Uiso 1 1 calc R . . . .
C9 C 0.50977(15) 0.24126(15) 0.90618(9) 0.0323(3) Uani 1 1 d . . . . .
H9 H 0.464215 0.319895 0.939246 0.039 Uiso 1 1 calc R . . . .
C10 C 0.64696(14) 0.17763(14) 0.91264(8) 0.0299(3) Uani 1 1 d . . . . .
C11 C 0.72380(14) 0.23658(15) 0.95956(8) 0.0307(3) Uani 1 1 d . . . . .
C12 C 0.83121(15) 0.15219(16) 1.00434(9) 0.0351(3) Uani 1 1 d . . . . .
H12 H 0.853353 0.056861 1.005557 0.042 Uiso 1 1 calc R . . . .
C13 C 0.90478(16) 0.20525(17) 1.04640(10) 0.0415(4) Uani 1 1 d . . . . .
H13 H 0.974389 0.146966 1.078327 0.050 Uiso 1 1 calc R . . . .
C14 C 0.87776(16) 0.34418(18) 1.04247(10) 0.0436(4) Uani 1 1 d . . . . .
H14 H 0.930720 0.380471 1.070132 0.052 Uiso 1 1 calc R . . . .
C15 C 0.77338(17) 0.42882(17) 0.99804(10) 0.0408(4) Uani 1 1 d . . . . .
H15 H 0.754779 0.523603 0.994831 0.049 Uiso 1 1 calc R . . . .
C16 C 0.69549(15) 0.37543(15) 0.95799(9) 0.0357(3) Uani 1 1 d . . . . .
H16 H 0.621855 0.434728 0.929145 0.043 Uiso 1 1 calc R . . . .
C17 C 0.73376(14) 0.04749(14) 0.86959(9) 0.0307(3) Uani 1 1 d . . . . .
C18 C 0.83757(15) 0.04689(16) 0.80339(9) 0.0375(3) Uani 1 1 d . . . . .
H18 H 0.855977 0.127611 0.788330 0.045 Uiso 1 1 calc R . . . .
C19 C 0.91453(18) -0.07108(19) 0.75915(11) 0.0485(4) Uani 1 1 d . . . . .
H19 H 0.982168 -0.069716 0.712419 0.058 Uiso 1 1 calc R . . . .
C20 C 0.89262(18) -0.19024(18) 0.78315(11) 0.0502(4) Uani 1 1 d . . . . .
H20 H 0.944463 -0.270687 0.752657 0.060 Uiso 1 1 calc R . . . .
C21 C 0.79525(18) -0.19207(17) 0.85153(11) 0.0440(4) Uani 1 1 d . . . . .
H21 H 0.783355 -0.274919 0.869649 0.053 Uiso 1 1 calc R . . . .
C22 C 0.71432(16) -0.07323(15) 0.89412(10) 0.0357(3) Uani 1 1 d . . . . .
H22 H 0.645557 -0.074785 0.940147 0.043 Uiso 1 1 calc R . . . .
C23 C 0.21062(15) 0.48313(15) 0.66898(9) 0.0340(3) Uani 1 1 d . . . . .
H23 H 0.175833 0.561530 0.702586 0.041 Uiso 1 1 calc R . . . .
C24 C 0.22864(14) 0.50701(15) 0.58588(9) 0.0334(3) Uani 1 1 d . . . . .
C25 C 0.21216(15) 0.64487(15) 0.54971(9) 0.0346(3) Uani 1 1 d . . . . .
C26 C 0.22609(17) 0.74476(16) 0.59516(11) 0.0422(4) Uani 1 1 d . . . . .
H26 H 0.248328 0.724745 0.650758 0.051 Uiso 1 1 calc R . . . .
C27 C 0.2080(2) 0.87276(18) 0.56063(13) 0.0530(5) Uani 1 1 d . . . . .
H27 H 0.218606 0.939651 0.592155 0.064 Uiso 1 1 calc R . . . .
C28 C 0.17433(19) 0.90264(18) 0.47951(13) 0.0532(5) Uani 1 1 d . . . . .
H28 H 0.161501 0.990344 0.455598 0.064 Uiso 1 1 calc R . . . .
C29 C 0.15964(18) 0.80655(18) 0.43420(11) 0.0473(4) Uani 1 1 d . . . . .
H29 H 0.134890 0.828022 0.379195 0.057 Uiso 1 1 calc R . . . .
C30 C 0.18066(17) 0.67763(17) 0.46803(10) 0.0410(4) Uani 1 1 d . . . . .
H30 H 0.173504 0.610516 0.435087 0.049 Uiso 1 1 calc R . . . .
C31 C 0.26166(16) 0.39808(15) 0.52422(9) 0.0353(3) Uani 1 1 d . . . . .
C32 C 0.39261(17) 0.34665(17) 0.47574(10) 0.0435(4) Uani 1 1 d . . . . .
H32 H 0.463803 0.380707 0.481650 0.052 Uiso 1 1 calc R . . . .
C33 C 0.4191(2) 0.24561(19) 0.41876(11) 0.0524(5) Uani 1 1 d . . . . .
H33 H 0.509728 0.208513 0.387249 0.063 Uiso 1 1 calc R . . . .
C34 C 0.3156(2) 0.19852(19) 0.40739(12) 0.0561(5) Uani 1 1 d . . . . .
H34 H 0.334381 0.129654 0.368021 0.067 Uiso 1 1 calc R . . . .
C35 C 0.1848(2) 0.25173(18) 0.45334(12) 0.0510(4) Uani 1 1 d . . . . .
H35 H 0.112097 0.221525 0.444528 0.061 Uiso 1 1 calc R . . . .
C36 C 0.15862(17) 0.34918(16) 0.51242(10) 0.0402(4) Uani 1 1 d . . . . .
H36 H 0.068900 0.383012 0.545314 0.048 Uiso 1 1 calc R . . . .
B3 B 0.41289(16) 0.20720(17) 0.85326(10) 0.0317(4) Uani 1 1 d . . . . .
B4 B 0.45579(18) 0.09617(17) 0.76711(10) 0.0328(4) Uani 1 1 d . . . . .
H4 H 0.565503 0.021491 0.751777 0.039 Uiso 1 1 calc R . . . .
B5 B 0.35219(18) 0.17852(17) 0.68649(11) 0.0336(4) Uani 1 1 d . . . . .
H5A H 0.394583 0.157366 0.618819 0.040 Uiso 1 1 calc R . . . .
B6 B 0.23842(17) 0.34587(18) 0.71814(10) 0.0325(4) Uani 1 1 d . . . . .
B7 B 0.23109(17) 0.24259(18) 0.89070(10) 0.0331(4) Uani 1 1 d . . . . .
H7A H 0.190339 0.266612 0.958250 0.040 Uiso 1 1 calc R . . . .
B8 B 0.34208(18) 0.07691(18) 0.85727(11) 0.0351(4) Uani 1 1 d . . . . .
H8A H 0.374977 -0.011328 0.902102 0.042 Uiso 1 1 calc R . . . .
B9 B 0.30553(19) 0.05852(18) 0.75513(11) 0.0365(4) Uani 1 1 d . . . . .
H9A H 0.314896 -0.042343 0.732786 0.044 Uiso 1 1 calc R . . . .
B10 B 0.17232(18) 0.21192(19) 0.72597(11) 0.0367(4) Uani 1 1 d . . . . .
H10 H 0.094159 0.212167 0.684853 0.044 Uiso 1 1 calc R . . . .
B11 B 0.12706(17) 0.32476(19) 0.81048(11) 0.0355(4) Uani 1 1 d . . . . .
H11 H 0.018735 0.402023 0.825880 0.043 Uiso 1 1 calc R . . . .
B12 B 0.16581(18) 0.14935(19) 0.83219(11) 0.0377(4) Uani 1 1 d . . . . .
H12A H 0.082767 0.108975 0.861031 0.045 Uiso 1 1 calc R . . . .


_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
N1 C4 1.3354(19) . ?
N1 C8 1.346(2) . ?
C1 C2 1.6275(19) . ?
C1 C3 1.534(2) . ?
C1 B3 1.759(2) . ?
C1 B4 1.705(2) . ?
C1 B5 1.708(2) . ?
C1 B6 1.764(2) . ?
C2 H2 1.1200 . ?
C2 B3 1.743(2) . ?
C2 B6 1.746(2) . ?
C2 B7 1.686(2) . ?
C2 B11 1.693(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.507(2) . ?
C4 C5 1.396(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.376(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.363(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.343(2) . ?
C9 B3 1.561(2) . ?
C10 C11 1.488(2) . ?
C10 C17 1.4942(19) . ?
C11 C12 1.404(2) . ?
C11 C16 1.390(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.393(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(2) . ?
C17 C22 1.387(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.344(2) . ?
C23 B6 1.555(2) . ?
C24 C25 1.492(2) . ?
C24 C31 1.490(2) . ?
C25 C26 1.394(2) . ?
C25 C30 1.395(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.391(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.362(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.391(2) . ?
C31 C36 1.386(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(2) . ?
C36 H36 0.9500 . ?
B3 B4 1.786(2) . ?
B3 B7 1.789(2) . ?
B3 B8 1.779(2) . ?
B4 H4 1.1200 . ?
B4 B5 1.780(2) . ?
B4 B8 1.775(2) . ?
B4 B9 1.779(2) . ?
B5 H5A 1.1200 . ?
B5 B6 1.791(2) . ?
B5 B9 1.777(2) . ?
B5 B10 1.780(2) . ?
B6 B10 1.778(2) . ?
B6 B11 1.792(2) . ?
B7 H7A 1.1200 . ?
B7 B8 1.778(2) . ?
B7 B11 1.777(2) . ?
B7 B12 1.775(2) . ?
B8 H8A 1.1200 . ?
B8 B9 1.787(2) . ?
B8 B12 1.793(2) . ?
B9 H9A 1.1200 . ?
B9 B10 1.787(2) . ?
B9 B12 1.779(3) . ?
B10 H10 1.1200 . ?
B10 B11 1.775(3) . ?
B10 B12 1.793(2) . ?
B11 H11 1.1200 . ?
B11 B12 1.772(3) . ?
B12 H12A 1.1200 . ?

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 N1 C8 118.02(13) . . ?
C2 C1 B3 61.81(8) . . ?
C2 C1 B4 109.88(11) . . ?
C2 C1 B5 109.95(11) . . ?
C2 C1 B6 61.83(8) . . ?
C3 C1 C2 122.52(12) . . ?
C3 C1 B3 117.58(11) . . ?
C3 C1 B4 118.81(11) . . ?
C3 C1 B5 118.09(12) . . ?
C3 C1 B6 116.53(12) . . ?
B3 C1 B6 116.13(10) . . ?
B4 C1 B3 62.06(9) . . ?
B4 C1 B5 62.89(9) . . ?
B4 C1 B6 114.62(11) . . ?
B5 C1 B3 114.68(11) . . ?
B5 C1 B6 62.08(9) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 B3 62.81(9) . . ?
C1 C2 B6 62.92(9) . . ?
C1 C2 B7 112.71(11) . . ?
C1 C2 B11 112.72(12) . . ?
B3 C2 H2 115.8 . . ?
B3 C2 B6 117.91(11) . . ?
B6 C2 H2 115.8 . . ?
B7 C2 H2 117.8 . . ?
B7 C2 B3 62.84(9) . . ?
B7 C2 B6 116.38(11) . . ?
B7 C2 B11 63.45(9) . . ?
B11 C2 H2 117.8 . . ?
B11 C2 B3 116.37(12) . . ?
B11 C2 B6 62.80(9) . . ?
C1 C3 H3A 107.2 . . ?
C1 C3 H3B 107.2 . . ?
H3A C3 H3B 106.8 . . ?
C4 C3 C1 120.68(12) . . ?
C4 C3 H3A 107.2 . . ?
C4 C3 H3B 107.2 . . ?
N1 C4 C3 119.20(13) . . ?
N1 C4 C5 121.51(14) . . ?
C5 C4 C3 119.13(13) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.49(15) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.6 . . ?
C5 C6 C7 118.75(15) . . ?
C7 C6 H6 120.6 . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.45(16) . . ?
C8 C7 H7 120.8 . . ?
N1 C8 C7 123.72(15) . . ?
N1 C8 H8 118.1 . . ?
C7 C8 H8 118.1 . . ?
C10 C9 H9 114.7 . . ?
C10 C9 B3 130.58(13) . . ?
B3 C9 H9 114.7 . . ?
C9 C10 C11 121.83(13) . . ?
C9 C10 C17 122.33(13) . . ?
C11 C10 C17 115.77(12) . . ?
C12 C11 C10 120.55(13) . . ?
C16 C11 C10 121.40(13) . . ?
C16 C11 C12 118.01(13) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 121.05(15) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.27(14) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.53(15) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.08(15) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.99(14) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C10 119.24(13) . . ?
C22 C17 C10 121.77(13) . . ?
C22 C17 C18 118.99(14) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.45(16) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.02(16) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.80(15) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.38(16) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.21(15) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 H23 115.3 . . ?
C24 C23 B6 129.44(14) . . ?
B6 C23 H23 115.3 . . ?
C23 C24 C25 122.14(14) . . ?
C23 C24 C31 121.91(13) . . ?
C31 C24 C25 115.92(12) . . ?
C26 C25 C24 122.21(14) . . ?
C26 C25 C30 117.81(14) . . ?
C30 C25 C24 119.99(14) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.11(16) . . ?
C27 C26 H26 119.4 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.55(18) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.22(16) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.27(17) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.02(16) . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C24 121.66(14) . . ?
C36 C31 C24 119.62(14) . . ?
C36 C31 C32 118.68(15) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.95(16) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.71(17) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.60(17) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.16(17) . . ?
C36 C35 H35 119.9 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.84(16) . . ?
C35 C36 H36 119.6 . . ?
C1 B3 B4 57.47(9) . . ?
C1 B3 B7 102.09(10) . . ?
C1 B3 B8 103.17(11) . . ?
C2 B3 C1 55.38(8) . . ?
C2 B3 B4 101.23(11) . . ?
C2 B3 B7 57.03(8) . . ?
C2 B3 B8 102.22(11) . . ?
C9 B3 C1 118.72(12) . . ?
C9 B3 C2 114.89(12) . . ?
C9 B3 B4 130.60(12) . . ?
C9 B3 B7 121.29(12) . . ?
C9 B3 B8 134.75(13) . . ?
B4 B3 B7 106.20(12) . . ?
B8 B3 B4 59.72(10) . . ?
B8 B3 B7 59.77(10) . . ?
C1 B4 B3 60.46(9) . . ?
C1 B4 H4 124.2 . . ?
C1 B4 B5 58.63(9) . . ?
C1 B4 B8 105.61(11) . . ?
C1 B4 B9 104.89(11) . . ?
B3 B4 H4 120.1 . . ?
B5 B4 B3 109.85(11) . . ?
B5 B4 H4 121.0 . . ?
B8 B4 B3 59.93(9) . . ?
B8 B4 H4 122.2 . . ?
B8 B4 B5 108.53(12) . . ?
B8 B4 B9 60.38(10) . . ?
B9 B4 B3 109.01(12) . . ?
B9 B4 H4 122.3 . . ?
B9 B4 B5 59.90(9) . . ?
C1 B5 B4 58.47(9) . . ?
C1 B5 H5A 124.3 . . ?
C1 B5 B6 60.50(9) . . ?
C1 B5 B9 104.86(11) . . ?
C1 B5 B10 105.43(12) . . ?
B4 B5 H5A 121.1 . . ?
B4 B5 B6 109.68(11) . . ?
B4 B5 B10 108.42(12) . . ?
B6 B5 H5A 120.3 . . ?
B9 B5 B4 60.02(9) . . ?
B9 B5 H5A 122.3 . . ?
B9 B5 B6 108.83(12) . . ?
B9 B5 B10 60.31(10) . . ?
B10 B5 H5A 122.3 . . ?
B10 B5 B6 59.72(10) . . ?
C1 B6 B5 57.42(9) . . ?
C1 B6 B10 103.19(11) . . ?
C1 B6 B11 102.05(11) . . ?
C2 B6 C1 55.25(8) . . ?
C2 B6 B5 101.11(11) . . ?
C2 B6 B10 102.20(11) . . ?
C2 B6 B11 57.14(9) . . ?
C23 B6 C1 116.40(12) . . ?
C23 B6 C2 114.19(12) . . ?
C23 B6 B5 129.36(13) . . ?
C23 B6 B10 136.68(13) . . ?
C23 B6 B11 123.11(13) . . ?
B5 B6 B11 106.16(12) . . ?
B10 B6 B5 59.85(10) . . ?
B10 B6 B11 59.62(10) . . ?
C2 B7 B3 60.13(9) . . ?
C2 B7 H7A 125.0 . . ?
C2 B7 B8 104.60(11) . . ?
C2 B7 B11 58.45(9) . . ?
C2 B7 B12 104.25(11) . . ?
B3 B7 H7A 120.0 . . ?
B8 B7 B3 59.84(9) . . ?
B8 B7 H7A 122.4 . . ?
B11 B7 B3 109.95(11) . . ?
B11 B7 H7A 121.0 . . ?
B11 B7 B8 108.49(12) . . ?
B12 B7 B3 109.35(12) . . ?
B12 B7 H7A 122.2 . . ?
B12 B7 B8 60.63(10) . . ?
B12 B7 B11 59.84(10) . . ?
B3 B8 H8A 120.6 . . ?
B3 B8 B9 108.98(12) . . ?
B3 B8 B12 108.97(12) . . ?
B4 B8 B3 60.35(9) . . ?
B4 B8 B7 107.16(12) . . ?
B4 B8 H8A 122.2 . . ?
B4 B8 B9 59.92(10) . . ?
B4 B8 B12 107.43(12) . . ?
B7 B8 B3 60.38(9) . . ?
B7 B8 H8A 122.4 . . ?
B7 B8 B9 107.02(12) . . ?
B7 B8 B12 59.62(10) . . ?
B9 B8 H8A 121.9 . . ?
B9 B8 B12 59.58(10) . . ?
B12 B8 H8A 121.8 . . ?
B4 B9 B8 59.70(9) . . ?
B4 B9 H9A 121.9 . . ?
B4 B9 B10 108.17(12) . . ?
B5 B9 B4 60.08(9) . . ?
B5 B9 B8 108.13(12) . . ?
B5 B9 H9A 121.8 . . ?
B5 B9 B10 59.94(10) . . ?
B5 B9 B12 108.07(12) . . ?
B8 B9 H9A 121.4 . . ?
B10 B9 B8 108.84(13) . . ?
B10 B9 H9A 121.3 . . ?
B12 B9 B4 107.88(12) . . ?
B12 B9 B8 60.38(10) . . ?
B12 B9 H9A 121.6 . . ?
B12 B9 B10 60.37(10) . . ?
B5 B10 B9 59.75(10) . . ?
B5 B10 H10 122.2 . . ?
B5 B10 B12 107.31(12) . . ?
B6 B10 B5 60.43(9) . . ?
B6 B10 B9 108.95(12) . . ?
B6 B10 H10 120.5 . . ?
B6 B10 B12 109.01(12) . . ?
B9 B10 H10 121.9 . . ?
B9 B10 B12 59.59(10) . . ?
B11 B10 B5 107.35(12) . . ?
B11 B10 B6 60.59(10) . . ?
B11 B10 B9 107.05(12) . . ?
B11 B10 H10 122.3 . . ?
B11 B10 B12 59.55(10) . . ?
B12 B10 H10 121.9 . . ?
C2 B11 B6 60.06(9) . . ?
C2 B11 B7 58.10(9) . . ?
C2 B11 B10 104.51(12) . . ?
C2 B11 H11 125.2 . . ?
C2 B11 B12 104.13(11) . . ?
B6 B11 H11 120.1 . . ?
B7 B11 B6 109.63(11) . . ?
B7 B11 H11 121.1 . . ?
B10 B11 B6 59.79(10) . . ?
B10 B11 B7 108.60(12) . . ?
B10 B11 H11 122.3 . . ?
B12 B11 B6 109.31(12) . . ?
B12 B11 B7 60.03(10) . . ?
B12 B11 B10 60.73(10) . . ?
B12 B11 H11 122.1 . . ?
B7 B12 B8 59.75(9) . . ?
B7 B12 B9 107.49(12) . . ?
B7 B12 B10 107.89(12) . . ?
B7 B12 H12A 121.9 . . ?
B8 B12 H12A 121.6 . . ?
B9 B12 B8 60.04(10) . . ?
B9 B12 B10 60.04(10) . . ?
B9 B12 H12A 122.0 . . ?
B10 B12 B8 108.31(12) . . ?
B10 B12 H12A 121.6 . . ?
B11 B12 B7 60.13(10) . . ?
B11 B12 B8 108.03(12) . . ?
B11 B12 B9 107.55(12) . . ?
B11 B12 B10 59.73(10) . . ?
B11 B12 H12A 121.9 . . ?

_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_6e
_database_code_depnum_ccdc_archive 'CCDC 2215405'
loop_
_audit_author_name
_audit_author_address
'Zaozao Qiu'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_audit_creation_date             2021-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C25 H33 B10 N)'
_chemical_formula_sum            'C12.50 H16.50 B5 N0.50'
_chemical_formula_weight         227.81
_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 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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                   10.7181(3)
_cell_length_b                   18.0152(5)
_cell_length_c                   13.7615(4)
_cell_angle_alpha                90
_cell_angle_beta                 92.277(2)
_cell_angle_gamma                90
_cell_volume                     2655.09(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.95
_cell_measurement_theta_min      3.59
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1615 before and 0.0839 after correction. The Ratio of minimum to maximum transmission is 0.7192. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28213
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.960
_diffrn_reflns_theta_min         3.591
_diffrn_ambient_temperature      172.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4205
_reflns_number_total             5039
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.042
_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)+(0.0630P)²+1.1645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1384
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
2.e Boron cage BH refined with riding coordinates:
 B3(H3A), B5(H5), B6(H6), B7(H7), B8(H8A), B9(H9A), B10(H10A), B11(H11A),
 B12(H12A)
;
_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
N1 N 0.36899(13) 0.61393(8) 0.49398(11) 0.0365(3) Uani 1 1 d . . . . .
C1 C 0.59301(13) 0.74203(8) 0.53876(11) 0.0246(3) Uani 1 1 d . . . . .
C2 C 0.48511(14) 0.81018(8) 0.55208(11) 0.0265(3) Uani 1 1 d . . . . .
C3 C 0.35580(14) 0.78790(9) 0.58803(12) 0.0309(4) Uani 1 1 d . . . . .
H3 H 0.338469 0.736324 0.564251 0.037 Uiso 1 1 calc R . . . .
C4 C 0.34821(18) 0.78653(14) 0.69762(14) 0.0533(5) Uani 1 1 d . . . . .
H4A H 0.407319 0.749837 0.724914 0.080 Uiso 1 1 calc GR . . . .
H4B H 0.263301 0.773148 0.714935 0.080 Uiso 1 1 calc GR . . . .
H4C H 0.369116 0.835717 0.723969 0.080 Uiso 1 1 calc GR . . . .
C5 C 0.25257(17) 0.83757(13) 0.54458(18) 0.0595(6) Uani 1 1 d . . . . .
H5A H 0.269080 0.889235 0.563303 0.089 Uiso 1 1 calc GR . . . .
H5B H 0.171982 0.822041 0.569000 0.089 Uiso 1 1 calc GR . . . .
H5C H 0.250383 0.833326 0.473535 0.089 Uiso 1 1 calc GR . . . .
C6 C 0.56123(15) 0.66189(8) 0.56702(11) 0.0285(3) Uani 1 1 d . . . . .
H6A H 0.639974 0.636162 0.586346 0.034 Uiso 1 1 calc R . . . .
H6B H 0.509306 0.663541 0.624890 0.034 Uiso 1 1 calc R . . . .
C7 C 0.49357(14) 0.61591(8) 0.48985(12) 0.0281(3) Uani 1 1 d . . . . .
C8 C 0.55727(16) 0.57676(9) 0.42046(12) 0.0338(4) Uani 1 1 d . . . . .
H8 H 0.645807 0.578617 0.419692 0.041 Uiso 1 1 calc R . . . .
C9 C 0.4896(2) 0.53497(10) 0.35244(14) 0.0438(5) Uani 1 1 d . . . . .
H9 H 0.530969 0.507661 0.304209 0.053 Uiso 1 1 calc R . . . .
C10 C 0.3611(2) 0.53360(10) 0.35575(15) 0.0479(5) Uani 1 1 d . . . . .
H10 H 0.312273 0.505717 0.309667 0.057 Uiso 1 1 calc R . . . .
C11 C 0.30564(18) 0.57350(10) 0.42726(15) 0.0450(5) Uani 1 1 d . . . . .
H11 H 0.217179 0.572284 0.429407 0.054 Uiso 1 1 calc R . . . .
C12 C 0.83824(14) 0.72473(9) 0.62544(12) 0.0279(3) Uani 1 1 d . . . . .
H12 H 0.832504 0.728989 0.693929 0.033 Uiso 1 1 calc R . . . .
C13 C 0.92594(14) 0.67704(8) 0.59710(11) 0.0263(3) Uani 1 1 d . . . . .
C14 C 1.00693(14) 0.63673(8) 0.66999(12) 0.0283(3) Uani 1 1 d . . . . .
C15 C 0.96123(17) 0.60885(10) 0.75588(12) 0.0358(4) Uani 1 1 d . . . . .
H15 H 0.874830 0.613451 0.767652 0.043 Uiso 1 1 calc R . . . .
C16 C 1.03973(19) 0.57448(10) 0.82458(13) 0.0437(5) Uani 1 1 d . . . . .
H16 H 1.006810 0.555335 0.882561 0.052 Uiso 1 1 calc R . . . .
C17 C 1.16614(18) 0.56800(10) 0.80879(14) 0.0439(5) Uani 1 1 d . . . . .
H17 H 1.220344 0.545035 0.856092 0.053 Uiso 1 1 calc R . . . .
C18 C 1.21231(17) 0.59503(10) 0.72427(16) 0.0452(5) Uani 1 1 d . . . . .
H18 H 1.299020 0.590963 0.713419 0.054 Uiso 1 1 calc R . . . .
C19 C 1.13428(15) 0.62809(10) 0.65478(14) 0.0368(4) Uani 1 1 d . . . . .
H19 H 1.167550 0.645184 0.595858 0.044 Uiso 1 1 calc R . . . .
C20 C 0.95217(13) 0.66154(9) 0.49332(11) 0.0263(3) Uani 1 1 d . . . . .
C21 C 1.00144(15) 0.71534(9) 0.43349(13) 0.0344(4) Uani 1 1 d . . . . .
H21 H 1.018234 0.763628 0.458470 0.041 Uiso 1 1 calc R . . . .
C22 C 1.02640(16) 0.69915(11) 0.33737(13) 0.0408(4) Uani 1 1 d . . . . .
H22 H 1.060477 0.736248 0.297152 0.049 Uiso 1 1 calc R . . . .
C23 C 1.00175(17) 0.62938(12) 0.30044(13) 0.0435(5) Uani 1 1 d . . . . .
H23 H 1.017606 0.618566 0.234505 0.052 Uiso 1 1 calc R . . . .
C24 C 0.95407(17) 0.57530(11) 0.35925(13) 0.0417(4) Uani 1 1 d . . . . .
H24 H 0.937228 0.527153 0.333797 0.050 Uiso 1 1 calc R . . . .
C25 C 0.93066(15) 0.59090(9) 0.45521(12) 0.0320(4) Uani 1 1 d . . . . .
H25 H 0.899531 0.552960 0.495614 0.038 Uiso 1 1 calc R . . . .
B3 B 0.61304(16) 0.80448(10) 0.63231(13) 0.0270(4) Uani 1 1 d . . . . .
H3A H 0.605756 0.789223 0.710774 0.032 Uiso 1 1 calc R . . . .
B4 B 0.74347(16) 0.77471(10) 0.56496(13) 0.0268(4) Uani 1 1 d . . . . .
B5 B 0.68399(16) 0.75981(10) 0.44335(13) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.724516 0.715681 0.396731 0.033 Uiso 1 1 calc R . . . .
B6 B 0.52139(17) 0.78081(10) 0.43709(13) 0.0283(4) Uani 1 1 d . . . . .
H6 H 0.453867 0.750387 0.387279 0.034 Uiso 1 1 calc R . . . .
B7 B 0.50341(18) 0.87644(10) 0.46371(14) 0.0305(4) Uani 1 1 d . . . . .
H7 H 0.424868 0.909978 0.430291 0.037 Uiso 1 1 calc R . . . .
B8 B 0.55823(17) 0.89093(10) 0.58525(14) 0.0302(4) Uani 1 1 d . . . . .
H8A H 0.515440 0.933801 0.632568 0.036 Uiso 1 1 calc R . . . .
B9 B 0.72048(17) 0.87058(10) 0.59241(14) 0.0304(4) Uani 1 1 d . . . . .
H9A H 0.785522 0.900603 0.644589 0.037 Uiso 1 1 calc R . . . .
B10 B 0.76529(18) 0.84321(10) 0.47443(14) 0.0319(4) Uani 1 1 d . . . . .
H10A H 0.860508 0.855273 0.447651 0.038 Uiso 1 1 calc R . . . .
B11 B 0.62973(18) 0.84607(11) 0.39468(14) 0.0323(4) Uani 1 1 d . . . . .
H11A H 0.635253 0.859383 0.315471 0.039 Uiso 1 1 calc R . . . .
B12 B 0.65341(18) 0.91480(10) 0.48738(15) 0.0333(4) Uani 1 1 d . . . . .
H12A H 0.675118 0.973953 0.469579 0.040 Uiso 1 1 calc R . . . .


_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
N1 C7 1.339(2) . ?
N1 C11 1.336(2) . ?
C1 C2 1.701(2) . ?
C1 C6 1.537(2) . ?
C1 B3 1.717(2) . ?
C1 B4 1.741(2) . ?
C1 B5 1.697(2) . ?
C1 B6 1.718(2) . ?
C2 C3 1.543(2) . ?
C2 B3 1.729(2) . ?
C2 B6 1.728(2) . ?
C2 B7 1.721(2) . ?
C2 B8 1.706(2) . ?
C3 H3 1.0000 . ?
C3 C4 1.514(2) . ?
C3 C5 1.526(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.509(2) . ?
C7 C8 1.388(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.373(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.343(2) . ?
C12 B4 1.571(2) . ?
C13 C14 1.489(2) . ?
C13 C20 1.493(2) . ?
C14 C15 1.391(2) . ?
C14 C19 1.398(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(2) . ?
C20 C25 1.392(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.378(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(2) . ?
C25 H25 0.9500 . ?
B3 H3A 1.1200 . ?
B3 B4 1.790(2) . ?
B3 B8 1.778(2) . ?
B3 B9 1.759(3) . ?
B4 B5 1.787(3) . ?
B4 B9 1.787(3) . ?
B4 B10 1.776(3) . ?
B5 H5 1.1200 . ?
B5 B6 1.782(3) . ?
B5 B10 1.781(3) . ?
B5 B11 1.781(3) . ?
B6 H6 1.1200 . ?
B6 B7 1.773(3) . ?
B6 B11 1.768(3) . ?
B7 H7 1.1200 . ?
B7 B8 1.770(3) . ?
B7 B11 1.771(3) . ?
B7 B12 1.768(3) . ?
B8 H8A 1.1200 . ?
B8 B9 1.776(3) . ?
B8 B12 1.775(3) . ?
B9 H9A 1.1200 . ?
B9 B10 1.781(3) . ?
B9 B12 1.777(3) . ?
B10 H10A 1.1200 . ?
B10 B11 1.786(3) . ?
B10 B12 1.775(3) . ?
B11 H11A 1.1200 . ?
B11 B12 1.789(3) . ?
B12 H12A 1.1200 . ?

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
C11 N1 C7 117.76(16) . . ?
C2 C1 B3 60.77(9) . . ?
C2 C1 B4 111.20(11) . . ?
C2 C1 B6 60.70(9) . . ?
C6 C1 C2 119.48(12) . . ?
C6 C1 B3 116.64(12) . . ?
C6 C1 B4 118.56(12) . . ?
C6 C1 B5 120.87(12) . . ?
C6 C1 B6 119.46(12) . . ?
B3 C1 B4 62.34(10) . . ?
B3 C1 B6 112.51(12) . . ?
B5 C1 C2 111.17(11) . . ?
B5 C1 B3 113.45(12) . . ?
B5 C1 B4 62.64(10) . . ?
B5 C1 B6 62.92(10) . . ?
B6 C1 B4 114.30(12) . . ?
C1 C2 B3 60.05(9) . . ?
C1 C2 B6 60.11(9) . . ?
C1 C2 B7 109.11(11) . . ?
C1 C2 B8 109.71(12) . . ?
C3 C2 C1 118.02(12) . . ?
C3 C2 B3 118.66(13) . . ?
C3 C2 B6 116.85(13) . . ?
C3 C2 B7 122.41(13) . . ?
C3 C2 B8 123.02(13) . . ?
B6 C2 B3 111.42(12) . . ?
B7 C2 B3 112.50(12) . . ?
B7 C2 B6 61.90(10) . . ?
B8 C2 B3 62.33(10) . . ?
B8 C2 B6 112.87(12) . . ?
B8 C2 B7 62.19(10) . . ?
C2 C3 H3 107.1 . . ?
C4 C3 C2 114.08(14) . . ?
C4 C3 H3 107.1 . . ?
C4 C3 C5 109.46(16) . . ?
C5 C3 C2 111.61(14) . . ?
C5 C3 H3 107.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6A 108.2 . . ?
C1 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 C1 116.27(13) . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
N1 C7 C6 115.90(14) . . ?
N1 C7 C8 122.27(15) . . ?
C8 C7 C6 121.81(15) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 C7 118.87(17) . . ?
C9 C8 H8 120.6 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.97(18) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.40(17) . . ?
C11 C10 H10 120.8 . . ?
N1 C11 C10 123.71(18) . . ?
N1 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C13 C12 H12 114.4 . . ?
C13 C12 B4 131.16(15) . . ?
B4 C12 H12 114.4 . . ?
C12 C13 C14 120.83(14) . . ?
C12 C13 C20 123.94(14) . . ?
C14 C13 C20 115.22(13) . . ?
C15 C14 C13 122.19(14) . . ?
C15 C14 C19 117.77(15) . . ?
C19 C14 C13 120.00(15) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.06(17) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.09(18) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.42(17) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.78(18) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 119.6 . . ?
C18 C19 C14 120.85(18) . . ?
C18 C19 H19 119.6 . . ?
C21 C20 C13 121.79(14) . . ?
C21 C20 C25 118.39(15) . . ?
C25 C20 C13 119.79(14) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.62(16) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.06(17) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.92(17) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.18(17) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.80(16) . . ?
C24 C25 H25 119.6 . . ?
C1 B3 C2 59.18(9) . . ?
C1 B3 H3A 123.4 . . ?
C1 B3 B4 59.49(9) . . ?
C1 B3 B8 105.75(12) . . ?
C1 B3 B9 105.87(12) . . ?
C2 B3 H3A 123.1 . . ?
C2 B3 B4 107.64(12) . . ?
C2 B3 B8 58.21(9) . . ?
C2 B3 B9 105.83(12) . . ?
B4 B3 H3A 120.8 . . ?
B8 B3 H3A 122.1 . . ?
B8 B3 B4 109.12(13) . . ?
B9 B3 H3A 122.6 . . ?
B9 B3 B4 60.46(10) . . ?
B9 B3 B8 60.28(10) . . ?
C1 B4 B3 58.16(9) . . ?
C1 B4 B5 57.47(9) . . ?
C1 B4 B9 103.66(12) . . ?
C1 B4 B10 103.68(12) . . ?
C12 B4 C1 119.34(13) . . ?
C12 B4 B3 113.53(13) . . ?
C12 B4 B5 127.52(14) . . ?
C12 B4 B9 122.25(14) . . ?
C12 B4 B10 132.04(14) . . ?
B5 B4 B3 105.84(12) . . ?
B9 B4 B3 58.93(10) . . ?
B9 B4 B5 107.22(13) . . ?
B10 B4 B3 106.40(12) . . ?
B10 B4 B5 59.96(10) . . ?
B10 B4 B9 59.98(10) . . ?
C1 B5 B4 59.89(9) . . ?
C1 B5 H5 123.9 . . ?
C1 B5 B6 59.11(9) . . ?
C1 B5 B10 105.32(12) . . ?
C1 B5 B11 105.47(12) . . ?
B4 B5 H5 120.7 . . ?
B6 B5 B4 108.98(12) . . ?
B6 B5 H5 121.6 . . ?
B10 B5 B4 59.70(10) . . ?
B10 B5 H5 122.6 . . ?
B10 B5 B6 107.51(13) . . ?
B10 B5 B11 60.21(11) . . ?
B11 B5 B4 108.67(13) . . ?
B11 B5 H5 122.2 . . ?
B11 B5 B6 59.50(10) . . ?
C1 B6 C2 59.19(9) . . ?
C1 B6 B5 57.97(9) . . ?
C1 B6 H6 123.8 . . ?
C1 B6 B7 106.00(12) . . ?
C1 B6 B11 105.14(13) . . ?
C2 B6 B5 106.02(12) . . ?
C2 B6 H6 123.2 . . ?
C2 B6 B7 58.87(10) . . ?
C2 B6 B11 105.86(13) . . ?
B5 B6 H6 122.2 . . ?
B7 B6 B5 108.08(13) . . ?
B7 B6 H6 121.9 . . ?
B11 B6 B5 60.21(10) . . ?
B11 B6 H6 122.7 . . ?
B11 B6 B7 60.02(11) . . ?
C2 B7 B6 59.23(9) . . ?
C2 B7 H7 124.0 . . ?
C2 B7 B8 58.49(10) . . ?
C2 B7 B11 106.00(12) . . ?
C2 B7 B12 105.62(12) . . ?
B6 B7 H7 121.7 . . ?
B8 B7 B6 107.69(13) . . ?
B8 B7 H7 121.6 . . ?
B8 B7 B11 108.68(13) . . ?
B11 B7 B6 59.83(10) . . ?
B11 B7 H7 121.6 . . ?
B12 B7 B6 108.19(13) . . ?
B12 B7 H7 121.9 . . ?
B12 B7 B8 60.20(11) . . ?
B12 B7 B11 60.70(11) . . ?
C2 B8 B3 59.47(10) . . ?
C2 B8 B7 59.31(10) . . ?
C2 B8 H8A 123.3 . . ?
C2 B8 B9 106.09(12) . . ?
C2 B8 B12 105.98(13) . . ?
B3 B8 H8A 122.0 . . ?
B7 B8 B3 107.91(13) . . ?
B7 B8 H8A 121.5 . . ?
B7 B8 B9 108.03(13) . . ?
B7 B8 B12 59.85(11) . . ?
B9 B8 B3 59.35(10) . . ?
B9 B8 H8A 122.2 . . ?
B12 B8 B3 107.28(13) . . ?
B12 B8 H8A 122.4 . . ?
B12 B8 B9 60.06(11) . . ?
B3 B9 B4 60.61(10) . . ?
B3 B9 B8 60.37(10) . . ?
B3 B9 H9A 121.7 . . ?
B3 B9 B10 107.50(13) . . ?
B3 B9 B12 107.97(13) . . ?
B4 B9 H9A 121.0 . . ?
B8 B9 B4 109.31(13) . . ?
B8 B9 H9A 121.3 . . ?
B8 B9 B10 107.79(13) . . ?
B8 B9 B12 59.92(11) . . ?
B10 B9 B4 59.69(10) . . ?
B10 B9 H9A 122.3 . . ?
B12 B9 B4 108.42(13) . . ?
B12 B9 H9A 121.8 . . ?
B12 B9 B10 59.84(11) . . ?
B4 B10 B5 60.34(10) . . ?
B4 B10 B9 60.33(10) . . ?
B4 B10 H10A 120.9 . . ?
B4 B10 B11 108.93(13) . . ?
B5 B10 B9 107.78(13) . . ?
B5 B10 H10A 121.9 . . ?
B5 B10 B11 59.90(10) . . ?
B9 B10 H10A 121.9 . . ?
B9 B10 B11 108.05(13) . . ?
B11 B10 H10A 121.5 . . ?
B12 B10 B4 109.04(13) . . ?
B12 B10 B5 108.13(13) . . ?
B12 B10 B9 59.97(11) . . ?
B12 B10 H10A 121.3 . . ?
B12 B10 B11 60.29(11) . . ?
B5 B11 B10 59.89(10) . . ?
B5 B11 H11A 121.6 . . ?
B5 B11 B12 107.51(13) . . ?
B6 B11 B5 60.29(10) . . ?
B6 B11 B7 60.15(10) . . ?
B6 B11 B10 107.88(13) . . ?
B6 B11 H11A 121.6 . . ?
B6 B11 B12 107.54(13) . . ?
B7 B11 B5 108.24(13) . . ?
B7 B11 B10 107.45(13) . . ?
B7 B11 H11A 121.8 . . ?
B7 B11 B12 59.57(11) . . ?
B10 B11 H11A 122.1 . . ?
B10 B11 B12 59.53(11) . . ?
B12 B11 H11A 122.3 . . ?
B7 B12 B8 59.95(10) . . ?
B7 B12 B9 108.07(13) . . ?
B7 B12 B10 108.09(13) . . ?
B7 B12 B11 59.73(11) . . ?
B7 B12 H12A 121.8 . . ?
B8 B12 B9 60.01(11) . . ?
B8 B12 B10 108.14(13) . . ?
B8 B12 B11 107.70(13) . . ?
B8 B12 H12A 121.8 . . ?
B9 B12 B11 108.13(13) . . ?
B9 B12 H12A 121.6 . . ?
B10 B12 B9 60.19(11) . . ?
B10 B12 B11 60.18(11) . . ?
B10 B12 H12A 121.5 . . ?
B11 B12 H12A 121.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2215406'
loop_
_audit_author_name
_audit_author_address
'Zaozao Qiu'
;Shanghai Institute of Organic Chemistry
China
;
_audit_update_record             
;
2022-10-26 deposited with the CCDC.	2022-12-13 downloaded from the CCDC.
;
_audit_creation_date             2021-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H29 B10 N'
_chemical_formula_sum            'C23 H29 B10 N'
_chemical_formula_weight         427.57
_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 0.0148 0.0070 '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 0.0073 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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                   8.1724(6)
_cell_length_b                   11.9352(10)
_cell_length_c                   13.5589(10)
_cell_angle_alpha                108.242(5)
_cell_angle_beta                 94.126(5)
_cell_angle_gamma                99.211(5)
_cell_volume                     1229.31(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5283
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      55.08
_cell_measurement_theta_min      3.46
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.281
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0867 before and 0.0519 after correction. The Ratio of minimum to maximum transmission is 0.8586. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14612
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.185
_diffrn_reflns_theta_min         3.011
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3581
_reflns_number_total             4656
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0823P)²+0.4784P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1817
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C7, C8
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
4.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
4.d Boron cage BH refined with riding coordinates:
 B3(H3), B4(H4), B6(H6A), B7(H7A), B8(H8A), B9(H9A), B10(H10), B11(H11A),
 B12(H12)
;
_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
N1 N 0.7473(3) 0.1727(2) 0.45909(18) 0.0771(7) Uani 1 1 d . . . . .
C1 C 0.5152(2) 0.19718(18) 0.26201(14) 0.0422(5) Uani 1 1 d . . . . .
C2 C 0.4125(3) 0.0559(2) 0.20345(17) 0.0535(5) Uani 1 1 d . . . . .
C3 C 0.5054(4) -0.0464(2) 0.1949(2) 0.0745(8) Uani 1 1 d . . . . .
H3A H 0.592141 -0.042807 0.149089 0.112 Uiso 1 1 calc GR . . . .
H3B H 0.426786 -0.123295 0.165563 0.112 Uiso 1 1 calc GR . . . .
H3C H 0.557472 -0.039012 0.264651 0.112 Uiso 1 1 calc GR . . . .
C4 C 0.7014(3) 0.2172(2) 0.30098(17) 0.0529(5) Uani 1 1 d . . . . .
H4A H 0.740650 0.140892 0.270332 0.063 Uiso 1 1 calc R . . . .
H4B H 0.762748 0.277445 0.273888 0.063 Uiso 1 1 calc R . . . .
C5 C 0.7473(3) 0.25836(19) 0.41714(17) 0.0500(5) Uani 1 1 d . U . . .
C6 C 0.7933(4) 0.3789(3) 0.4708(3) 0.0972(11) Uani 1 1 d . U . . .
H6 H 0.791131 0.435203 0.434600 0.117 Uiso 1 1 calc R . . . .
C7 C 0.8409(6) 0.4173(5) 0.5734(4) 0.1429(18) Uani 1 1 d . U . . .
H7 H 0.880038 0.500407 0.610670 0.171 Uiso 1 1 calc R . . . .
C8 C 0.8321(6) 0.3348(7) 0.6236(3) 0.153(2) Uani 1 1 d . U . . .
H8 H 0.853640 0.359766 0.697858 0.184 Uiso 1 1 calc R . . . .
C9 C 0.7907(5) 0.2120(6) 0.5644(3) 0.1350(17) Uani 1 1 d . U . . .
H9 H 0.793078 0.154450 0.599322 0.162 Uiso 1 1 calc R . . . .
C10 C 0.5674(2) 0.40646(18) 0.19794(14) 0.0426(5) Uani 1 1 d . . . . .
C11 C 0.5805(3) 0.51394(19) 0.27246(15) 0.0478(5) Uani 1 1 d . . . . .
H11 H 0.515590 0.512009 0.327501 0.057 Uiso 1 1 calc R . . . .
C12 C 0.6762(3) 0.63394(19) 0.28495(16) 0.0484(5) Uani 1 1 d . . . . .
C13 C 0.6850(4) 0.7239(2) 0.3809(2) 0.0753(8) Uani 1 1 d . . . . .
H13 H 0.632525 0.704692 0.435362 0.090 Uiso 1 1 calc R . . . .
C14 C 0.7678(4) 0.8403(3) 0.3991(2) 0.0867(10) Uani 1 1 d . . . . .
H14 H 0.772711 0.899159 0.465889 0.104 Uiso 1 1 calc R . . . .
C15 C 0.8427(3) 0.8715(2) 0.3223(2) 0.0651(6) Uani 1 1 d . . . . .
H15 H 0.900057 0.951491 0.335054 0.078 Uiso 1 1 calc R . . . .
C16 C 0.8336(3) 0.7851(2) 0.22622(18) 0.0537(5) Uani 1 1 d . . . . .
H16 H 0.883808 0.806190 0.171809 0.064 Uiso 1 1 calc R . . . .
C17 C 0.7526(3) 0.6681(2) 0.20733(16) 0.0487(5) Uani 1 1 d . . . . .
H17 H 0.748791 0.610003 0.140311 0.058 Uiso 1 1 calc R . . . .
C18 C 0.6643(2) 0.38859(17) 0.10635(15) 0.0423(4) Uani 1 1 d . . . . .
C19 C 0.8320(3) 0.3814(2) 0.11630(18) 0.0543(6) Uani 1 1 d . . . . .
H19 H 0.887576 0.388925 0.182706 0.065 Uiso 1 1 calc R . . . .
C20 C 0.9192(3) 0.3634(2) 0.0309(2) 0.0629(6) Uani 1 1 d . . . . .
H20 H 1.033529 0.357285 0.038723 0.076 Uiso 1 1 calc R . . . .
C21 C 0.8414(3) 0.3543(2) -0.06506(19) 0.0620(6) Uani 1 1 d . . . . .
H21 H 0.902232 0.343034 -0.123390 0.074 Uiso 1 1 calc R . . . .
C22 C 0.6757(3) 0.3613(2) -0.07682(17) 0.0564(6) Uani 1 1 d . . . . .
H22 H 0.621907 0.355794 -0.143122 0.068 Uiso 1 1 calc R . . . .
C23 C 0.5869(3) 0.37666(19) 0.00838(15) 0.0479(5) Uani 1 1 d . . . . .
H23 H 0.471269 0.378993 -0.000648 0.057 Uiso 1 1 calc R . . . .
B3 B 0.3700(3) 0.1344(2) 0.32561(19) 0.0520(6) Uani 1 1 d . . . . .
H3 H 0.402014 0.112835 0.398479 0.062 Uiso 1 1 calc R . . . .
B4 B 0.3835(3) 0.2838(2) 0.32556(17) 0.0450(5) Uani 1 1 d . . . . .
H4 H 0.423854 0.361871 0.399644 0.054 Uiso 1 1 calc R . . . .
B5 B 0.4432(3) 0.2939(2) 0.20357(16) 0.0424(5) Uani 1 1 d . . . . .
B6 B 0.4638(3) 0.1455(2) 0.12884(17) 0.0462(5) Uani 1 1 d . . . . .
H6A H 0.558457 0.130517 0.072649 0.055 Uiso 1 1 calc R . . . .
B7 B 0.2672(3) 0.0485(3) 0.1039(2) 0.0591(7) Uani 1 1 d . . . . .
H7A H 0.229464 -0.030378 0.030168 0.071 Uiso 1 1 calc R . . . .
B8 B 0.2101(3) 0.0416(3) 0.2253(2) 0.0617(7) Uani 1 1 d . . . . .
H8A H 0.134673 -0.042083 0.232098 0.074 Uiso 1 1 calc R . . . .
B9 B 0.1864(3) 0.1874(3) 0.3021(2) 0.0563(7) Uani 1 1 d . . . . .
H9A H 0.094214 0.201807 0.359896 0.068 Uiso 1 1 calc R . . . .
B10 B 0.2303(3) 0.2838(2) 0.22646(19) 0.0533(6) Uani 1 1 d . . . . .
H10 H 0.166367 0.361844 0.234273 0.064 Uiso 1 1 calc R . . . .
B11 B 0.2810(3) 0.1976(2) 0.10345(19) 0.0531(6) Uani 1 1 d . . . . .
H11A H 0.251411 0.217901 0.029634 0.064 Uiso 1 1 calc R . . . .
B12 B 0.1222(3) 0.1333(3) 0.1646(2) 0.0616(7) Uani 1 1 d . . . . .
H12 H -0.013009 0.111486 0.131525 0.074 Uiso 1 1 calc R . . . .


_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
N1 C5 1.317(3) . ?
N1 C9 1.356(4) . ?
C1 C2 1.670(3) . ?
C1 C4 1.530(3) . ?
C1 B3 1.726(3) . ?
C1 B4 1.703(3) . ?
C1 B5 1.740(3) . ?
C1 B6 1.711(3) . ?
C2 C3 1.518(3) . ?
C2 B3 1.719(3) . ?
C2 B6 1.713(3) . ?
C2 B7 1.703(4) . ?
C2 B8 1.692(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.495(3) . ?
C5 C6 1.369(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.327(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.358(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.405(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.344(3) . ?
C10 C18 1.498(3) . ?
C10 B5 1.575(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.470(3) . ?
C12 C13 1.392(3) . ?
C12 C17 1.395(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.363(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.374(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.386(3) . ?
C18 C23 1.385(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.371(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(3) . ?
C23 H23 0.9500 . ?
B3 H3 1.1200 . ?
B3 B4 1.769(4) . ?
B3 B8 1.767(4) . ?
B3 B9 1.765(4) . ?
B4 H4 1.1200 . ?
B4 B5 1.792(3) . ?
B4 B9 1.767(3) . ?
B4 B10 1.769(3) . ?
B5 B6 1.786(3) . ?
B5 B10 1.780(3) . ?
B5 B11 1.788(3) . ?
B6 H6A 1.1200 . ?
B6 B7 1.765(4) . ?
B6 B11 1.760(3) . ?
B7 H7A 1.1200 . ?
B7 B8 1.766(4) . ?
B7 B11 1.767(4) . ?
B7 B12 1.763(4) . ?
B8 H8A 1.1200 . ?
B8 B9 1.776(4) . ?
B8 B12 1.767(5) . ?
B9 H9A 1.1200 . ?
B9 B10 1.778(4) . ?
B9 B12 1.778(4) . ?
B10 H10 1.1200 . ?
B10 B11 1.781(3) . ?
B10 B12 1.776(4) . ?
B11 H11A 1.1200 . ?
B11 B12 1.787(4) . ?
B12 H12 1.1200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 N1 C9 114.8(3) . . ?
C2 C1 B3 60.80(13) . . ?
C2 C1 B4 109.98(15) . . ?
C2 C1 B5 110.93(15) . . ?
C2 C1 B6 60.87(13) . . ?
C4 C1 C2 118.00(17) . . ?
C4 C1 B3 119.25(17) . . ?
C4 C1 B4 123.42(17) . . ?
C4 C1 B5 119.72(17) . . ?
C4 C1 B6 115.41(15) . . ?
B3 C1 B5 114.16(15) . . ?
B4 C1 B3 62.09(14) . . ?
B4 C1 B5 62.70(12) . . ?
B4 C1 B6 113.07(15) . . ?
B6 C1 B3 112.89(16) . . ?
B6 C1 B5 62.31(12) . . ?
C1 C2 B3 61.20(13) . . ?
C1 C2 B6 60.74(12) . . ?
C1 C2 B7 110.63(18) . . ?
C1 C2 B8 110.93(16) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 B3 117.5(2) . . ?
C3 C2 B6 117.63(18) . . ?
C3 C2 B7 120.6(2) . . ?
C3 C2 B8 120.6(2) . . ?
B6 C2 B3 113.13(17) . . ?
B7 C2 B3 113.87(17) . . ?
B7 C2 B6 62.23(15) . . ?
B8 C2 B3 62.38(14) . . ?
B8 C2 B6 113.71(19) . . ?
B8 C2 B7 62.69(16) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 108.3 . . ?
C1 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 C1 115.95(17) . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
N1 C5 C4 115.8(2) . . ?
N1 C5 C6 125.0(3) . . ?
C6 C5 C4 119.1(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.9 . . ?
C6 C7 C8 118.3(5) . . ?
C8 C7 H7 120.9 . . ?
C7 C8 H8 120.4 . . ?
C7 C8 C9 119.1(4) . . ?
C9 C8 H8 120.4 . . ?
N1 C9 C8 122.3(4) . . ?
N1 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C11 C10 C18 122.58(19) . . ?
C11 C10 B5 119.93(17) . . ?
C18 C10 B5 117.48(16) . . ?
C10 C11 H11 113.9 . . ?
C10 C11 C12 132.19(19) . . ?
C12 C11 H11 113.9 . . ?
C13 C12 C11 117.62(19) . . ?
C13 C12 C17 116.4(2) . . ?
C17 C12 C11 125.89(19) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 121.9(2) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.7(2) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.1(2) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.1(2) . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C10 121.47(18) . . ?
C23 C18 C10 120.41(17) . . ?
C23 C18 C19 118.11(18) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(2) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 121.0(2) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C1 B3 H3 124.2 . . ?
C1 B3 B4 58.32(12) . . ?
C1 B3 B8 104.93(17) . . ?
C1 B3 B9 105.05(18) . . ?
C2 B3 C1 58.00(12) . . ?
C2 B3 H3 124.4 . . ?
C2 B3 B4 104.77(17) . . ?
C2 B3 B8 58.06(13) . . ?
C2 B3 B9 104.90(18) . . ?
B4 B3 H3 122.4 . . ?
B8 B3 H3 122.2 . . ?
B8 B3 B4 107.8(2) . . ?
B9 B3 H3 122.7 . . ?
B9 B3 B4 60.00(15) . . ?
B9 B3 B8 60.36(16) . . ?
C1 B4 B3 59.60(13) . . ?
C1 B4 H4 123.8 . . ?
C1 B4 B5 59.67(12) . . ?
C1 B4 B9 105.96(17) . . ?
C1 B4 B10 105.49(15) . . ?
B3 B4 H4 120.9 . . ?
B3 B4 B5 109.63(16) . . ?
B3 B4 B10 108.27(17) . . ?
B5 B4 H4 120.5 . . ?
B9 B4 B3 59.90(15) . . ?
B9 B4 H4 121.8 . . ?
B9 B4 B5 109.18(16) . . ?
B9 B4 B10 60.37(15) . . ?
B10 B4 H4 122.4 . . ?
B10 B4 B5 59.99(13) . . ?
C1 B5 B4 57.64(12) . . ?
C1 B5 B6 58.04(12) . . ?
C1 B5 B10 103.46(17) . . ?
C1 B5 B11 103.75(17) . . ?
C10 B5 C1 119.95(16) . . ?
C10 B5 B4 121.65(16) . . ?
C10 B5 B6 120.35(16) . . ?
C10 B5 B10 127.90(18) . . ?
C10 B5 B11 126.58(18) . . ?
B6 B5 B4 105.53(17) . . ?
B6 B5 B11 59.00(13) . . ?
B10 B5 B4 59.39(13) . . ?
B10 B5 B6 106.10(17) . . ?
B10 B5 B11 59.88(13) . . ?
B11 B5 B4 106.73(17) . . ?
C1 B6 C2 58.39(13) . . ?
C1 B6 B5 59.65(12) . . ?
C1 B6 H6A 123.4 . . ?
C1 B6 B7 105.85(16) . . ?
C1 B6 B11 106.19(15) . . ?
C2 B6 B5 106.82(15) . . ?
C2 B6 H6A 123.6 . . ?
C2 B6 B7 58.59(15) . . ?
C2 B6 B11 105.65(17) . . ?
B5 B6 H6A 121.0 . . ?
B7 B6 B5 109.05(16) . . ?
B7 B6 H6A 121.9 . . ?
B11 B6 B5 60.56(13) . . ?
B11 B6 H6A 122.5 . . ?
B11 B6 B7 60.17(15) . . ?
C2 B7 B6 59.17(14) . . ?
C2 B7 H7A 124.3 . . ?
C2 B7 B8 58.36(15) . . ?
C2 B7 B11 105.79(18) . . ?
C2 B7 B12 105.18(17) . . ?
B6 B7 H7A 121.7 . . ?
B6 B7 B8 107.69(18) . . ?
B6 B7 B11 59.76(14) . . ?
B8 B7 H7A 121.6 . . ?
B8 B7 B11 108.80(19) . . ?
B11 B7 H7A 121.6 . . ?
B12 B7 B6 108.10(18) . . ?
B12 B7 H7A 122.0 . . ?
B12 B7 B8 60.08(17) . . ?
B12 B7 B11 60.84(16) . . ?
C2 B8 B3 59.57(14) . . ?
C2 B8 B7 58.95(14) . . ?
C2 B8 H8A 123.9 . . ?
C2 B8 B9 105.60(18) . . ?
C2 B8 B12 105.5(2) . . ?
B3 B8 H8A 121.2 . . ?
B3 B8 B9 59.77(15) . . ?
B7 B8 B3 108.55(18) . . ?
B7 B8 H8A 121.4 . . ?
B7 B8 B9 108.1(2) . . ?
B7 B8 B12 59.87(16) . . ?
B9 B8 H8A 122.2 . . ?
B12 B8 B3 108.3(2) . . ?
B12 B8 H8A 122.2 . . ?
B12 B8 B9 60.27(16) . . ?
B3 B9 B4 60.10(14) . . ?
B3 B9 B8 59.87(15) . . ?
B3 B9 H9A 121.6 . . ?
B3 B9 B10 108.05(17) . . ?
B3 B9 B12 107.85(17) . . ?
B4 B9 B8 107.51(17) . . ?
B4 B9 H9A 121.9 . . ?
B4 B9 B10 59.89(14) . . ?
B4 B9 B12 107.70(18) . . ?
B8 B9 H9A 122.2 . . ?
B8 B9 B10 107.40(18) . . ?
B8 B9 B12 59.62(16) . . ?
B10 B9 H9A 121.9 . . ?
B10 B9 B12 59.90(16) . . ?
B12 B9 H9A 121.9 . . ?
B4 B10 B5 60.62(12) . . ?
B4 B10 B9 59.74(14) . . ?
B4 B10 H10 122.0 . . ?
B4 B10 B11 108.00(16) . . ?
B4 B10 B12 107.7(2) . . ?
B5 B10 H10 120.7 . . ?
B5 B10 B11 60.27(13) . . ?
B9 B10 B5 109.17(17) . . ?
B9 B10 H10 121.4 . . ?
B9 B10 B11 108.45(19) . . ?
B11 B10 H10 121.6 . . ?
B12 B10 B5 109.07(17) . . ?
B12 B10 B9 60.05(16) . . ?
B12 B10 H10 121.5 . . ?
B12 B10 B11 60.34(15) . . ?
B5 B11 H11A 121.0 . . ?
B6 B11 B5 60.44(13) . . ?
B6 B11 B7 60.07(15) . . ?
B6 B11 B10 107.19(17) . . ?
B6 B11 H11A 122.0 . . ?
B6 B11 B12 107.3(2) . . ?
B7 B11 B5 108.88(18) . . ?
B7 B11 B10 107.24(19) . . ?
B7 B11 H11A 121.7 . . ?
B7 B11 B12 59.47(16) . . ?
B10 B11 B5 59.85(12) . . ?
B10 B11 H11A 122.4 . . ?
B10 B11 B12 59.68(15) . . ?
B12 B11 B5 108.20(17) . . ?
B12 B11 H11A 122.1 . . ?
B7 B12 B8 60.05(16) . . ?
B7 B12 B9 108.13(19) . . ?
B7 B12 B10 107.66(17) . . ?
B7 B12 B11 59.69(15) . . ?
B7 B12 H12 121.9 . . ?
B8 B12 B9 60.11(16) . . ?
B8 B12 B10 107.91(18) . . ?
B8 B12 B11 107.86(18) . . ?
B8 B12 H12 121.7 . . ?
B9 B12 B11 108.16(17) . . ?
B9 B12 H12 121.5 . . ?
B10 B12 B9 60.05(15) . . ?
B10 B12 B11 59.98(15) . . ?
B10 B12 H12 121.9 . . ?
B11 B12 H12 121.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
