# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_027
_database_code_depnum_ccdc_archive 'CCDC 2338977'
loop_
_audit_author_name
_audit_author_address
'Peijun Liu'
;Zunyi Medical Univeristy
China
;
_audit_update_record             
;
2024-03-09 deposited with the CCDC.	2024-07-07 downloaded from the CCDC.
;
_audit_creation_date             2023-05-17
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 B N3 O'
_chemical_formula_sum            'C18 H22 B N3 O'
_chemical_formula_weight         307.19
_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 0.0181 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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.6346(2)
_cell_length_b                   16.4923(3)
_cell_length_c                   19.0206(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3336.00(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4983
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      73.7250
_cell_measurement_theta_min      2.2670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light bronze'
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.882
_diffrn_reflns_theta_min         4.650
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  66.00   1.00    1.00    --   40.92 -99.00-150.00   65
  2  ω     38.00 133.00   1.00    1.44    --  107.58 -45.00-150.00   95
  3  ω     98.00 175.00   1.00    1.44    --  107.58  61.00   0.00   77
  4  ω     72.00 108.00   1.00    1.44    --  107.58 -94.00  30.00   36
  5  ω     36.00 131.00   1.00    1.44    --  107.58 -45.00  30.00   95
  6  ω   -114.00 -28.00   1.00    1.00    --  -40.92 -37.00   0.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0540586000
_diffrn_orient_matrix_UB_12      0.0113507000
_diffrn_orient_matrix_UB_13      0.0745118000
_diffrn_orient_matrix_UB_21      -0.1318314000
_diffrn_orient_matrix_UB_22      -0.0226826000
_diffrn_orient_matrix_UB_23      -0.0272831000
_diffrn_orient_matrix_UB_31      0.0264116000
_diffrn_orient_matrix_UB_32      -0.0898611000
_diffrn_orient_matrix_UB_33      0.0162700000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                2984
_reflns_number_total             3303
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.163
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.00113(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0370
_refine_ls_restrained_S_all      1.042
_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)+(0.0519P)²+0.6823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1005
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.82597(9) 0.44077(5) 0.34189(5) 0.0409(2) Uani 1 1 d . . . . .
N1 N 0.81441(9) 0.65390(6) 0.36440(5) 0.0278(2) Uani 1 1 d . . . . .
N2 N 0.66006(9) 0.52492(5) 0.32252(5) 0.0271(2) Uani 1 1 d . . . . .
N3 N 1.07723(9) 0.63552(6) 0.42210(5) 0.0310(2) Uani 1 1 d . . . . .
C1 C 0.61086(10) 0.60358(7) 0.32261(5) 0.0264(2) Uani 1 1 d . . . . .
C2 C 0.48677(11) 0.62095(7) 0.30348(6) 0.0317(3) Uani 1 1 d . . . . .
H2 H 0.431055 0.578316 0.290936 0.038 Uiso 1 1 calc R U . . .
C3 C 0.44547(12) 0.70056(8) 0.30291(6) 0.0359(3) Uani 1 1 d . . . . .
H3 H 0.361223 0.712162 0.289693 0.043 Uiso 1 1 calc R U . . .
C4 C 0.52542(12) 0.76383(7) 0.32137(6) 0.0359(3) Uani 1 1 d . . . . .
H4 H 0.496294 0.818268 0.320265 0.043 Uiso 1 1 calc R U . . .
C5 C 0.64707(11) 0.74693(7) 0.34127(6) 0.0327(3) Uani 1 1 d . . . . .
H5 H 0.701631 0.789994 0.354290 0.039 Uiso 1 1 calc R U . . .
C6 C 0.69120(11) 0.66716(7) 0.34253(5) 0.0267(2) Uani 1 1 d . . . . .
C7 C 0.78276(11) 0.50982(7) 0.34273(6) 0.0283(2) Uani 1 1 d . . . . .
C8 C 0.86022(11) 0.58083(7) 0.36553(5) 0.0266(2) Uani 1 1 d . . . . .
C9 C 1.01511(13) 0.67271(8) 0.48431(6) 0.0398(3) Uani 1 1 d . . . . .
H9A H 1.069310 0.715257 0.503689 0.060 Uiso 1 1 calc R U . . .
H9B H 1.000622 0.631024 0.520114 0.060 Uiso 1 1 calc R U . . .
H9C H 0.934486 0.696366 0.470098 0.060 Uiso 1 1 calc R U . . .
C10 C 1.09747(12) 0.69855(8) 0.36727(7) 0.0373(3) Uani 1 1 d . . . . .
H10A H 1.016390 0.722106 0.353762 0.056 Uiso 1 1 calc R U . . .
H10B H 1.137110 0.673839 0.325982 0.056 Uiso 1 1 calc R U . . .
H10C H 1.152238 0.741205 0.385945 0.056 Uiso 1 1 calc R U . . .
C11 C 1.20226(13) 0.60509(9) 0.44515(8) 0.0462(3) Uani 1 1 d . . . . .
H11A H 1.246284 0.581094 0.404955 0.069 Uiso 1 1 calc R U . . .
H11B H 1.190929 0.563920 0.481762 0.069 Uiso 1 1 calc R U . . .
H11C H 1.251950 0.650203 0.463932 0.069 Uiso 1 1 calc R U . . .
C12 C 0.58086(11) 0.45542(7) 0.30180(6) 0.0298(3) Uani 1 1 d . . . . .
H12A H 0.635536 0.408503 0.290855 0.036 Uiso 1 1 calc R U . . .
H12B H 0.533722 0.469534 0.258614 0.036 Uiso 1 1 calc R U . . .
C13 C 0.48889(11) 0.43163(6) 0.35873(6) 0.0286(2) Uani 1 1 d . . . . .
C14 C 0.53010(13) 0.41877(8) 0.42709(6) 0.0381(3) Uani 1 1 d . . . . .
H14 H 0.616848 0.424447 0.437945 0.046 Uiso 1 1 calc R U . . .
C15 C 0.44599(15) 0.39776(9) 0.47963(7) 0.0456(3) Uani 1 1 d . . . . .
H15 H 0.475327 0.389054 0.526197 0.055 Uiso 1 1 calc R U . . .
C16 C 0.31997(14) 0.38946(8) 0.46457(8) 0.0453(3) Uani 1 1 d . . . . .
H16 H 0.262294 0.375652 0.500779 0.054 Uiso 1 1 calc R U . . .
C17 C 0.27764(13) 0.40126(8) 0.39666(8) 0.0443(3) Uani 1 1 d . . . . .
H17 H 0.190796 0.395397 0.386129 0.053 Uiso 1 1 calc R U . . .
C18 C 0.36203(12) 0.42171(8) 0.34375(7) 0.0367(3) Uani 1 1 d . . . . .
H18 H 0.332701 0.428952 0.296990 0.044 Uiso 1 1 calc R U . . .
B1 B 0.99924(13) 0.55860(8) 0.39163(7) 0.0304(3) Uani 1 1 d . . . . .
H1A H 1.0590(12) 0.5339(8) 0.3469(7) 0.030(3) Uiso 1 1 d . . . . .
H1B H 0.9937(13) 0.5131(8) 0.4360(7) 0.039(4) 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
O1 C7 1.2282(14) . ?
N1 C6 1.3920(15) . ?
N1 C8 1.3001(15) . ?
N2 C1 1.3988(14) . ?
N2 C7 1.3829(15) . ?
N2 C12 1.4761(13) . ?
N3 C9 1.4875(15) . ?
N3 C10 1.4882(15) . ?
N3 C11 1.4873(16) . ?
N3 B1 1.6227(16) . ?
C1 C2 1.3985(16) . ?
C1 C6 1.4047(15) . ?
C2 H2 0.9500 . ?
C2 C3 1.3845(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.3910(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.3764(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.3969(16) . ?
C7 C8 1.4959(15) . ?
C8 B1 1.6020(17) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5110(16) . ?
C13 C14 1.3885(17) . ?
C13 C18 1.3885(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.3851(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.3901(19) . ?
C18 H18 0.9500 . ?
B1 H1A 1.138(13) . ?
B1 H1B 1.131(14) . ?

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 N1 C6 120.22(10) . . ?
C1 N2 C12 120.46(9) . . ?
C7 N2 C1 121.31(9) . . ?
C7 N2 C12 118.22(9) . . ?
C9 N3 C10 109.49(10) . . ?
C9 N3 B1 112.31(9) . . ?
C10 N3 B1 111.70(9) . . ?
C11 N3 C9 107.56(10) . . ?
C11 N3 C10 108.24(10) . . ?
C11 N3 B1 107.36(9) . . ?
N2 C1 C6 117.72(10) . . ?
C2 C1 N2 122.87(10) . . ?
C2 C1 C6 119.41(10) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.72(11) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.03(11) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.47(11) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.74(11) . . ?
C6 C5 H5 119.6 . . ?
N1 C6 C1 122.40(10) . . ?
N1 C6 C5 117.99(10) . . ?
C5 C6 C1 119.61(11) . . ?
O1 C7 N2 121.09(10) . . ?
O1 C7 C8 121.58(10) . . ?
N2 C7 C8 117.34(10) . . ?
N1 C8 C7 120.96(10) . . ?
N1 C8 B1 124.27(10) . . ?
C7 C8 B1 114.76(10) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
N2 C12 C13 112.31(9) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C14 C13 C12 120.43(11) . . ?
C14 C13 C18 118.74(11) . . ?
C18 C13 C12 120.82(11) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.67(12) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.21(13) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.84(12) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.05(13) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.48(12) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
N3 B1 H1A 105.2(7) . . ?
N3 B1 H1B 106.2(7) . . ?
C8 B1 N3 113.79(10) . . ?
C8 B1 H1A 111.4(7) . . ?
C8 B1 H1B 109.6(7) . . ?
H1A B1 H1B 110.4(10) . . ?

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 C7 C8 N1 178.15(11) . . . . ?
O1 C7 C8 B1 -2.73(15) . . . . ?
N1 C8 B1 N3 3.88(16) . . . . ?
N2 C1 C2 C3 -178.19(10) . . . . ?
N2 C1 C6 N1 -2.56(15) . . . . ?
N2 C1 C6 C5 178.03(10) . . . . ?
N2 C7 C8 N1 -1.83(15) . . . . ?
N2 C7 C8 B1 177.29(9) . . . . ?
N2 C12 C13 C14 -50.82(15) . . . . ?
N2 C12 C13 C18 129.58(11) . . . . ?
C1 N2 C7 O1 -179.25(10) . . . . ?
C1 N2 C7 C8 0.74(14) . . . . ?
C1 N2 C12 C13 -75.87(13) . . . . ?
C1 C2 C3 C4 -0.26(17) . . . . ?
C2 C1 C6 N1 177.81(10) . . . . ?
C2 C1 C6 C5 -1.59(15) . . . . ?
C2 C3 C4 C5 -0.72(18) . . . . ?
C3 C4 C5 C6 0.53(18) . . . . ?
C4 C5 C6 N1 -178.81(10) . . . . ?
C4 C5 C6 C1 0.62(17) . . . . ?
C6 N1 C8 C7 0.71(15) . . . . ?
C6 N1 C8 B1 -178.33(10) . . . . ?
C6 C1 C2 C3 1.42(16) . . . . ?
C7 N2 C1 C2 -179.06(10) . . . . ?
C7 N2 C1 C6 1.33(15) . . . . ?
C7 N2 C12 C13 103.14(11) . . . . ?
C7 C8 B1 N3 -175.21(9) . . . . ?
C8 N1 C6 C1 1.53(15) . . . . ?
C8 N1 C6 C5 -179.05(10) . . . . ?
C9 N3 B1 C8 60.97(13) . . . . ?
C10 N3 B1 C8 -62.50(13) . . . . ?
C11 N3 B1 C8 178.99(10) . . . . ?
C12 N2 C1 C2 -0.08(15) . . . . ?
C12 N2 C1 C6 -179.69(9) . . . . ?
C12 N2 C7 O1 1.76(15) . . . . ?
C12 N2 C7 C8 -178.26(9) . . . . ?
C12 C13 C14 C15 179.34(12) . . . . ?
C12 C13 C18 C17 -178.82(11) . . . . ?
C13 C14 C15 C16 -0.1(2) . . . . ?
C14 C13 C18 C17 1.57(18) . . . . ?
C14 C15 C16 C17 0.7(2) . . . . ?
C15 C16 C17 C18 -0.2(2) . . . . ?
C16 C17 C18 C13 -1.0(2) . . . . ?
C18 C13 C14 C15 -1.05(19) . . . . ?

_olex2_date_sample_data_collection 2023-05-15
_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 1.366
_oxdiff_exptl_absorpt_empirical_full_min 0.719
####################################################################### 
# 
# 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_b051
_database_code_depnum_ccdc_archive 'CCDC 2338978'
loop_
_audit_author_name
_audit_author_address
'Peijun Liu'
;Zunyi Medical Univeristy
China
;
_audit_update_record             
;
2024-03-09 deposited with the CCDC.	2024-07-07 downloaded from the CCDC.
;
_audit_creation_date             2023-04-14
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H21 B Cl N3 O'
_chemical_formula_sum            'C14 H21 B Cl N3 O'
_chemical_formula_weight         293.60
_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 0.0181 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/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                   10.6770(3)
_cell_length_b                   10.0066(3)
_cell_length_c                   14.9641(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.593(3)
_cell_angle_gamma                90
_cell_volume                     1571.52(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3777
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.6830
_cell_measurement_theta_min      4.1610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.132
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light colourless'
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5662
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.104
_diffrn_reflns_theta_min         4.212
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  75.00   1.00    1.00    --   40.92 -99.00 -60.00   74
  2  ω     31.00  97.00   1.00    1.00    --   40.92-125.00-180.00   66
  3  ω     67.00 128.00   1.00    1.00    --  107.58 -61.00 -30.00   61
  4  ω     79.00 161.00   1.00    1.00    --  107.58  30.00-120.00   82
  5  ω    117.00 152.00   1.00    1.00    --  107.58 108.00-179.00   35
  6  ω    103.00 177.00   1.00    1.00    --  107.58 125.00  30.00   74
  7  ω     83.00 158.00   1.00    1.00    --  107.58  45.00 120.00   75
  8  ω     36.00 104.00   1.00    1.00    --  107.58 -94.00 -30.00   68
  9  ω    -64.00  31.00   1.00    1.00    --  -40.92  37.00-150.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0120170000
_diffrn_orient_matrix_UB_12      0.1127825000
_diffrn_orient_matrix_UB_13      0.0679376000
_diffrn_orient_matrix_UB_21      -0.0857126000
_diffrn_orient_matrix_UB_22      0.0793396000
_diffrn_orient_matrix_UB_23      -0.0760003000
_diffrn_orient_matrix_UB_31      -0.1184713000
_diffrn_orient_matrix_UB_32      -0.0685042000
_diffrn_orient_matrix_UB_33      0.0242206000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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                2804
_reflns_number_total             3087
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         3087
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.056
_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)+(0.0597P)²+0.2428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1026
_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 Ternary CH refined with riding coordinates:
 C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cl1 Cl 0.95806(3) 0.72227(3) 0.33626(2) 0.03331(13) Uani 1 1 d . . . . .
O1 O 0.69459(9) 0.09306(9) 0.56453(6) 0.0260(2) Uani 1 1 d . . . . .
N1 N 0.74055(10) 0.44434(11) 0.54870(7) 0.0221(2) Uani 1 1 d . . . . .
N2 N 0.79212(10) 0.20452(11) 0.46184(7) 0.0231(2) Uani 1 1 d . . . . .
N3 N 0.59275(10) 0.45919(11) 0.70109(7) 0.0227(2) Uani 1 1 d . . . . .
C1 C 0.80597(11) 0.44488(13) 0.47707(8) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.84580(12) 0.56818(13) 0.44672(9) 0.0238(3) Uani 1 1 d . . . . .
H2 H 0.829579 0.649064 0.475833 0.029 Uiso 1 1 calc R U . . .
C3 C 0.90848(12) 0.56981(13) 0.37438(9) 0.0240(3) Uani 1 1 d . . . . .
C4 C 0.93436(12) 0.45209(15) 0.33036(9) 0.0263(3) Uani 1 1 d . . . . .
H4 H 0.978662 0.455632 0.280855 0.032 Uiso 1 1 calc R U . . .
C5 C 0.89516(12) 0.33183(14) 0.35938(9) 0.0250(3) Uani 1 1 d . . . . .
H5 H 0.911828 0.251814 0.329466 0.030 Uiso 1 1 calc R U . . .
C6 C 0.83033(11) 0.32594(13) 0.43324(8) 0.0214(3) Uani 1 1 d . . . . .
C7 C 0.73301(12) 0.20791(13) 0.53067(9) 0.0218(3) Uani 1 1 d . . . . .
C8 C 0.70213(11) 0.32923(12) 0.57662(8) 0.0211(3) Uani 1 1 d . . . . .
B1 B 0.62329(14) 0.31640(15) 0.65842(10) 0.0237(3) Uani 1 1 d . . . . .
C10 C 0.51337(13) 0.54574(14) 0.63225(10) 0.0306(3) Uani 1 1 d . . . . .
H10A H 0.489319 0.626800 0.661746 0.046 Uiso 1 1 calc R U . . .
H10B H 0.436341 0.497189 0.604354 0.046 Uiso 1 1 calc R U . . .
H10C H 0.562093 0.570307 0.585240 0.046 Uiso 1 1 calc R U . . .
C11 C 0.71064(13) 0.53207(15) 0.74268(10) 0.0321(3) Uani 1 1 d . . . . .
H11A H 0.760877 0.552228 0.695742 0.048 Uiso 1 1 calc R U . . .
H11B H 0.761083 0.476373 0.789919 0.048 Uiso 1 1 calc R U . . .
H11C H 0.687561 0.615600 0.769776 0.048 Uiso 1 1 calc R U . . .
C12 C 0.51873(15) 0.43163(15) 0.77455(10) 0.0330(3) Uani 1 1 d . . . . .
H12A H 0.498353 0.516180 0.801676 0.049 Uiso 1 1 calc R U . . .
H12B H 0.569617 0.375646 0.821397 0.049 Uiso 1 1 calc R U . . .
H12C H 0.439611 0.384957 0.748805 0.049 Uiso 1 1 calc R U . . .
C13 C 0.73504(12) -0.03213(13) 0.52834(9) 0.0249(3) Uani 1 1 d . . . . .
H13 H 0.725886 -0.025315 0.460781 0.030 Uiso 1 1 calc R U . . .
C14 C 0.64541(15) -0.13768(14) 0.55192(12) 0.0372(4) Uani 1 1 d . . . . .
H14A H 0.656019 -0.145721 0.618153 0.056 Uiso 1 1 calc R U . . .
H14B H 0.664706 -0.223605 0.526085 0.056 Uiso 1 1 calc R U . . .
H14C H 0.557336 -0.112228 0.526817 0.056 Uiso 1 1 calc R U . . .
C15 C 0.87275(14) -0.05906(15) 0.56997(11) 0.0346(3) Uani 1 1 d . . . . .
H15A H 0.924999 0.017877 0.559523 0.052 Uiso 1 1 calc R U . . .
H15B H 0.902261 -0.138737 0.541883 0.052 Uiso 1 1 calc R U . . .
H15C H 0.880242 -0.073760 0.635487 0.052 Uiso 1 1 calc R U . . .
H1A H 0.6728(17) 0.2554(18) 0.7161(13) 0.041(5) Uiso 1 1 d . . . . .
H1B H 0.5273(17) 0.2683(18) 0.6321(13) 0.040(5) 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
Cl1 C3 1.7448(13) . ?
O1 C7 1.3499(15) . ?
O1 C13 1.4612(14) . ?
N1 C1 1.3828(16) . ?
N1 C8 1.3163(16) . ?
N2 C6 1.3749(16) . ?
N2 C7 1.3035(17) . ?
N3 B1 1.6224(17) . ?
N3 C10 1.4862(17) . ?
N3 C11 1.4884(17) . ?
N3 C12 1.4929(16) . ?
C1 C2 1.4072(17) . ?
C1 C6 1.4060(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.3734(18) . ?
C3 C4 1.4017(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.3708(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.4090(17) . ?
C7 C8 1.4624(17) . ?
C8 B1 1.6132(18) . ?
B1 H1A 1.109(19) . ?
B1 H1B 1.135(18) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 C14 1.5099(18) . ?
C13 C15 1.5119(19) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
C7 O1 C13 117.38(9) . . ?
C8 N1 C1 118.73(10) . . ?
C7 N2 C6 115.94(11) . . ?
C10 N3 B1 111.76(10) . . ?
C10 N3 C11 109.57(11) . . ?
C10 N3 C12 107.84(10) . . ?
C11 N3 B1 112.36(10) . . ?
C11 N3 C12 107.70(11) . . ?
C12 N3 B1 107.40(10) . . ?
N1 C1 C2 118.63(11) . . ?
N1 C1 C6 121.42(11) . . ?
C6 C1 C2 119.93(11) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.99(12) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 Cl1 119.28(10) . . ?
C2 C3 C4 121.82(12) . . ?
C4 C3 Cl1 118.90(10) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.39(11) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.52(12) . . ?
C6 C5 H5 119.7 . . ?
N2 C6 C1 120.80(11) . . ?
N2 C6 C5 119.85(11) . . ?
C1 C6 C5 119.35(12) . . ?
O1 C7 C8 114.83(11) . . ?
N2 C7 O1 119.94(11) . . ?
N2 C7 C8 125.23(11) . . ?
N1 C8 C7 117.83(11) . . ?
N1 C8 B1 123.16(11) . . ?
C7 C8 B1 119.01(11) . . ?
N3 B1 H1A 106.2(10) . . ?
N3 B1 H1B 106.0(9) . . ?
C8 B1 N3 113.53(10) . . ?
C8 B1 H1A 113.2(9) . . ?
C8 B1 H1B 109.5(9) . . ?
H1A B1 H1B 107.9(14) . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 H13 109.6 . . ?
O1 C13 C14 105.66(10) . . ?
O1 C13 C15 109.35(11) . . ?
C14 C13 H13 109.6 . . ?
C14 C13 C15 112.90(12) . . ?
C15 C13 H13 109.6 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
Cl1 C3 C4 C5 -179.61(10) . . . . ?
O1 C7 C8 N1 177.91(11) . . . . ?
O1 C7 C8 B1 -2.11(17) . . . . ?
N1 C1 C2 C3 -178.65(11) . . . . ?
N1 C1 C6 N2 -1.50(18) . . . . ?
N1 C1 C6 C5 178.75(11) . . . . ?
N1 C8 B1 N3 1.52(18) . . . . ?
N2 C7 C8 N1 -2.46(19) . . . . ?
N2 C7 C8 B1 177.52(12) . . . . ?
C1 N1 C8 C7 0.93(17) . . . . ?
C1 N1 C8 B1 -179.05(11) . . . . ?
C1 C2 C3 Cl1 179.94(9) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C2 C1 C6 N2 -179.97(11) . . . . ?
C2 C1 C6 C5 0.28(18) . . . . ?
C2 C3 C4 C5 0.7(2) . . . . ?
C3 C4 C5 C6 -0.52(19) . . . . ?
C4 C5 C6 N2 -179.70(12) . . . . ?
C4 C5 C6 C1 0.05(19) . . . . ?
C6 N2 C7 O1 -178.55(11) . . . . ?
C6 N2 C7 C8 1.84(19) . . . . ?
C6 C1 C2 C3 -0.14(18) . . . . ?
C7 O1 C13 C14 -161.01(12) . . . . ?
C7 O1 C13 C15 77.19(14) . . . . ?
C7 N2 C6 C1 0.12(17) . . . . ?
C7 N2 C6 C5 179.87(11) . . . . ?
C7 C8 B1 N3 -178.46(10) . . . . ?
C8 N1 C1 C2 179.35(11) . . . . ?
C8 N1 C1 C6 0.87(18) . . . . ?
C10 N3 B1 C8 61.24(14) . . . . ?
C11 N3 B1 C8 -62.41(14) . . . . ?
C12 N3 B1 C8 179.33(11) . . . . ?
C13 O1 C7 N2 7.05(17) . . . . ?
C13 O1 C7 C8 -173.29(10) . . . . ?

_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 1.475
_oxdiff_exptl_absorpt_empirical_full_min 0.597
