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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_24kub25_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2482236'
loop_
_audit_author_name
_audit_author_address
'Alexey Kubasov'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_audit_creation_date             2025-08-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H28 B N2, Cl'
_chemical_formula_sum            'C12 H28 B Cl N2'
_chemical_formula_weight         246.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   10.9652(18)
_cell_length_b                   10.781(2)
_cell_length_c                   25.738(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3042.7(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2647
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.820
_cell_measurement_theta_min      2.764
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.934
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0793 before and 0.0531 after correction.
The Ratio of minimum to maximum transmission is 0.9106.
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    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11014
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.053
_diffrn_reflns_theta_min         2.765
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2324
_reflns_number_total             4228
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.384
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4228
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.010
_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)+(0.0593P)²+0.8284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1590
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.53591(17) 0.43827(16) 0.25238(8) 0.0325(4) Uani 1 1 d . . . . .
H1A H 0.587(2) 0.373(2) 0.2619(10) 0.039 Uiso 1 1 d . U . . .
H1B H 0.469(2) 0.405(2) 0.2391(10) 0.039 Uiso 1 1 d . U . . .
N2 N 0.62474(17) 0.54173(18) 0.33347(8) 0.0316(4) Uani 1 1 d . . . . .
H2A H 0.679(2) 0.480(2) 0.3262(11) 0.038 Uiso 1 1 d . U . . .
H2B H 0.655(2) 0.612(2) 0.3213(11) 0.038 Uiso 1 1 d . U . . .
C1 C 0.5955(2) 0.5060(2) 0.20814(10) 0.0341(5) Uani 1 1 d . . . . .
H1 H 0.664(2) 0.546(2) 0.2225(10) 0.041 Uiso 1 1 d . U . . .
C2 C 0.5084(3) 0.6006(2) 0.18510(13) 0.0480(7) Uani 1 1 d . . . . .
H2C H 0.484(3) 0.659(3) 0.2096(12) 0.058 Uiso 1 1 d . U . . .
H2D H 0.425(3) 0.550(2) 0.1736(12) 0.058 Uiso 1 1 d . U . . .
C3 C 0.5620(4) 0.6593(3) 0.13571(15) 0.0637(9) Uani 1 1 d . . . . .
H3A H 0.504(3) 0.725(3) 0.1221(14) 0.076 Uiso 1 1 d . U . . .
H3B H 0.634(3) 0.701(3) 0.1463(14) 0.076 Uiso 1 1 d . U . . .
C4 C 0.5991(3) 0.5627(3) 0.09581(13) 0.0585(8) Uani 1 1 d . . . . .
H4A H 0.525(3) 0.518(3) 0.0827(13) 0.070 Uiso 1 1 d . U . . .
H4B H 0.635(3) 0.602(3) 0.0671(14) 0.070 Uiso 1 1 d . U . . .
C5 C 0.6871(3) 0.4700(4) 0.11912(13) 0.0620(9) Uani 1 1 d . . . . .
H5A H 0.758(3) 0.516(3) 0.1261(14) 0.074 Uiso 1 1 d . U . . .
H5B H 0.705(3) 0.404(3) 0.0917(14) 0.074 Uiso 1 1 d . U . . .
C6 C 0.6356(3) 0.4115(3) 0.16781(11) 0.0458(6) Uani 1 1 d . . . . .
H6A H 0.698(3) 0.358(3) 0.1830(12) 0.055 Uiso 1 1 d . U . . .
H6B H 0.567(3) 0.365(2) 0.1588(11) 0.055 Uiso 1 1 d . U . . .
C7 C 0.6175(2) 0.5518(2) 0.39134(10) 0.0358(5) Uani 1 1 d . . . . .
H7 H 0.577(2) 0.478(2) 0.4028(11) 0.043 Uiso 1 1 d . U . . .
C8 C 0.7450(2) 0.5602(3) 0.41407(11) 0.0428(6) Uani 1 1 d . . . . .
H8A H 0.785(2) 0.636(3) 0.4018(11) 0.051 Uiso 1 1 d . U . . .
H8B H 0.790(2) 0.488(3) 0.4054(12) 0.051 Uiso 1 1 d . U . . .
C9 C 0.7419(3) 0.5738(3) 0.47321(12) 0.0554(7) Uani 1 1 d . . . . .
H9A H 0.703(3) 0.501(3) 0.4880(13) 0.066 Uiso 1 1 d . U . . .
H9B H 0.826(3) 0.582(3) 0.4853(13) 0.066 Uiso 1 1 d . U . . .
C10 C 0.6658(4) 0.6856(3) 0.48895(14) 0.0693(10) Uani 1 1 d . . . . .
H10A H 0.709(3) 0.766(3) 0.4772(15) 0.083 Uiso 1 1 d . U . . .
H10B H 0.659(3) 0.689(3) 0.5247(16) 0.083 Uiso 1 1 d . U . . .
C11 C 0.5383(3) 0.6780(3) 0.46610(13) 0.0621(9) Uani 1 1 d . . . . .
H11A H 0.490(3) 0.752(3) 0.4733(13) 0.075 Uiso 1 1 d . U . . .
H11B H 0.491(3) 0.602(3) 0.4793(13) 0.075 Uiso 1 1 d . U . . .
C12 C 0.5406(3) 0.6635(2) 0.40718(12) 0.0448(6) Uani 1 1 d . . . . .
H12A H 0.462(3) 0.653(2) 0.3929(11) 0.054 Uiso 1 1 d . U . . .
H12B H 0.581(2) 0.737(2) 0.3891(12) 0.054 Uiso 1 1 d . U . . .
B1 B 0.5002(2) 0.5081(3) 0.30439(12) 0.0375(6) Uani 1 1 d . . . . .
H1C H 0.449(2) 0.598(2) 0.2941(10) 0.045 Uiso 1 1 d . U . . .
H1D H 0.452(2) 0.432(2) 0.3315(10) 0.045 Uiso 1 1 d . U . . .
Cl1 Cl 0.71408(5) 0.80933(5) 0.29460(2) 0.03553(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1A 0.93(3) . ?
N1 H1B 0.88(3) . ?
N1 C1 1.502(3) . ?
N1 B1 1.585(4) . ?
N2 H2A 0.91(3) . ?
N2 H2B 0.88(3) . ?
N2 C7 1.495(3) . ?
N2 B1 1.599(3) . ?
C1 H1 0.94(3) . ?
C1 C2 1.518(3) . ?
C1 C6 1.519(4) . ?
C2 H2C 0.93(3) . ?
C2 H2D 1.10(3) . ?
C2 C3 1.537(4) . ?
C3 H3A 1.01(3) . ?
C3 H3B 0.95(3) . ?
C3 C4 1.518(5) . ?
C4 H4A 1.00(3) . ?
C4 H4B 0.94(3) . ?
C4 C5 1.513(4) . ?
C5 H5A 0.94(3) . ?
C5 H5B 1.02(3) . ?
C5 C6 1.512(4) . ?
C6 H6A 0.97(3) . ?
C6 H6B 0.94(3) . ?
C7 H7 0.96(2) . ?
C7 C8 1.518(3) . ?
C7 C12 1.526(3) . ?
C8 H8A 0.98(3) . ?
C8 H8B 0.95(3) . ?
C8 C9 1.529(4) . ?
C9 H9A 0.97(3) . ?
C9 H9B 0.98(3) . ?
C9 C10 1.521(4) . ?
C10 H10A 1.03(4) . ?
C10 H10B 0.92(4) . ?
C10 C11 1.519(5) . ?
C11 H11A 0.98(3) . ?
C11 H11B 1.02(3) . ?
C11 C12 1.525(4) . ?
C12 H12A 0.95(3) . ?
C12 H12B 1.02(3) . ?
B1 H1C 1.15(2) . ?
B1 H1D 1.20(2) . ?

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
H1A N1 H1B 107(2) . . ?
C1 N1 H1A 107.7(16) . . ?
C1 N1 H1B 105.3(17) . . ?
C1 N1 B1 121.13(18) . . ?
B1 N1 H1A 106.5(16) . . ?
B1 N1 H1B 108.5(17) . . ?
H2A N2 H2B 108(2) . . ?
C7 N2 H2A 107.0(17) . . ?
C7 N2 H2B 108.1(17) . . ?
C7 N2 B1 115.96(19) . . ?
B1 N2 H2A 107.0(15) . . ?
B1 N2 H2B 110.3(17) . . ?
N1 C1 H1 105.8(16) . . ?
N1 C1 C2 110.5(2) . . ?
N1 C1 C6 108.55(19) . . ?
C2 C1 H1 110.1(14) . . ?
C2 C1 C6 111.4(2) . . ?
C6 C1 H1 110.4(15) . . ?
C1 C2 H2C 111.9(19) . . ?
C1 C2 H2D 107.2(14) . . ?
C1 C2 C3 111.1(3) . . ?
H2C C2 H2D 106(2) . . ?
C3 C2 H2C 113.0(18) . . ?
C3 C2 H2D 107.3(16) . . ?
C2 C3 H3A 109.6(19) . . ?
C2 C3 H3B 106(2) . . ?
H3A C3 H3B 107(2) . . ?
C4 C3 C2 112.3(2) . . ?
C4 C3 H3A 114(2) . . ?
C4 C3 H3B 107(2) . . ?
C3 C4 H4A 109.6(18) . . ?
C3 C4 H4B 109.5(19) . . ?
H4A C4 H4B 107(3) . . ?
C5 C4 C3 110.9(3) . . ?
C5 C4 H4A 109.6(17) . . ?
C5 C4 H4B 110.4(19) . . ?
C4 C5 H5A 105(2) . . ?
C4 C5 H5B 108.0(19) . . ?
H5A C5 H5B 110(3) . . ?
C6 C5 C4 111.5(2) . . ?
C6 C5 H5A 112(2) . . ?
C6 C5 H5B 110.6(19) . . ?
C1 C6 H6A 108.9(18) . . ?
C1 C6 H6B 107.3(17) . . ?
C5 C6 C1 113.3(3) . . ?
C5 C6 H6A 108.5(17) . . ?
C5 C6 H6B 108.7(18) . . ?
H6A C6 H6B 110(2) . . ?
N2 C7 H7 105.6(16) . . ?
N2 C7 C8 109.86(19) . . ?
N2 C7 C12 110.7(2) . . ?
C8 C7 H7 110.9(15) . . ?
C8 C7 C12 111.0(2) . . ?
C12 C7 H7 108.6(14) . . ?
C7 C8 H8A 109.8(16) . . ?
C7 C8 H8B 109.8(16) . . ?
C7 C8 C9 111.7(2) . . ?
H8A C8 H8B 112(2) . . ?
C9 C8 H8A 104.6(17) . . ?
C9 C8 H8B 108.9(18) . . ?
C8 C9 H9A 109(2) . . ?
C8 C9 H9B 108(2) . . ?
H9A C9 H9B 111(3) . . ?
C10 C9 C8 110.6(3) . . ?
C10 C9 H9A 107.0(18) . . ?
C10 C9 H9B 111.3(18) . . ?
C9 C10 H10A 109.6(19) . . ?
C9 C10 H10B 110(2) . . ?
H10A C10 H10B 107(3) . . ?
C11 C10 C9 111.1(3) . . ?
C11 C10 H10A 110.7(19) . . ?
C11 C10 H10B 108(2) . . ?
C10 C11 H11A 112.6(19) . . ?
C10 C11 H11B 112.4(18) . . ?
C10 C11 C12 112.0(3) . . ?
H11A C11 H11B 108(3) . . ?
C12 C11 H11A 106(2) . . ?
C12 C11 H11B 104.9(19) . . ?
C7 C12 H12A 107.7(16) . . ?
C7 C12 H12B 104.3(15) . . ?
C11 C12 C7 110.8(2) . . ?
C11 C12 H12A 112.6(18) . . ?
C11 C12 H12B 112.5(17) . . ?
H12A C12 H12B 109(2) . . ?
N1 B1 N2 107.02(18) . . ?
N1 B1 H1C 109.0(13) . . ?
N1 B1 H1D 106.0(12) . . ?
N2 B1 H1C 109.6(12) . . ?
N2 B1 H1D 105.1(12) . . ?
H1C B1 H1D 119.4(17) . . ?

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
N1 C1 C2 C3 -173.0(2) . . . . ?
N1 C1 C6 C5 174.9(2) . . . . ?
N2 C7 C8 C9 178.7(2) . . . . ?
N2 C7 C12 C11 -177.1(2) . . . . ?
C1 N1 B1 N2 -70.1(3) . . . . ?
C1 C2 C3 C4 54.4(4) . . . . ?
C2 C1 C6 C5 53.1(3) . . . . ?
C2 C3 C4 C5 -55.4(4) . . . . ?
C3 C4 C5 C6 54.5(4) . . . . ?
C4 C5 C6 C1 -54.1(4) . . . . ?
C6 C1 C2 C3 -52.3(3) . . . . ?
C7 N2 B1 N1 -152.26(19) . . . . ?
C7 C8 C9 C10 -56.1(4) . . . . ?
C8 C7 C12 C11 -54.9(3) . . . . ?
C8 C9 C10 C11 55.3(4) . . . . ?
C9 C10 C11 C12 -55.5(4) . . . . ?
C10 C11 C12 C7 55.0(4) . . . . ?
C12 C7 C8 C9 55.9(3) . . . . ?
B1 N1 C1 C2 -66.1(3) . . . . ?
B1 N1 C1 C6 171.4(2) . . . . ?
B1 N2 C7 C8 169.6(2) . . . . ?
B1 N2 C7 C12 -67.5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_25kub225_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2482239'
loop_
_audit_author_name
_audit_author_address
'Alexey Kubasov'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_audit_creation_date             2025-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H19 B3 N2'
_chemical_formula_sum            'C12 H19 B3 N2'
_chemical_formula_weight         223.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   7.6448(6)
_cell_length_b                   18.0943(14)
_cell_length_c                   19.011(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2629.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2213
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      23.97
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0885 before and 0.0641 after correction.
The Ratio of minimum to maximum transmission is 0.8885.
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    1.130
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14171
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.493
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2110
_reflns_number_total             3010
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.030
_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)+(0.0524P)²+2.0880P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1585
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5561(2) 0.71895(12) 0.42052(9) 0.0322(4) Uani 1 1 d . . . . .
H1A H 0.520(3) 0.6764(14) 0.3900(12) 0.039 Uiso 1 1 d . U . . .
H1B H 0.458(3) 0.7413(13) 0.4429(12) 0.039 Uiso 1 1 d . U . . .
N2 N 0.7518(2) 0.68679(10) 0.30328(9) 0.0292(4) Uani 1 1 d . . . . .
H2 H 0.797(3) 0.6617(14) 0.3373(12) 0.035 Uiso 1 1 d . U . . .
C1 C 0.6195(3) 0.77940(12) 0.37646(10) 0.0293(5) Uani 1 1 d . . . . .
C2 C 0.7199(2) 0.76158(12) 0.31688(10) 0.0271(4) Uani 1 1 d . . . . .
C3 C 0.7847(3) 0.81891(13) 0.27539(12) 0.0308(5) Uani 1 1 d . . . . .
H3 H 0.853(3) 0.8059(13) 0.2350(12) 0.037 Uiso 1 1 d . U . . .
C4 C 0.7482(3) 0.89162(13) 0.29319(13) 0.0381(5) Uani 1 1 d . . . . .
H4 H 0.801(3) 0.9286(14) 0.2615(13) 0.046 Uiso 1 1 d . U . . .
C5 C 0.6468(3) 0.90742(14) 0.35268(13) 0.0412(6) Uani 1 1 d . . . . .
H5 H 0.623(3) 0.9556(15) 0.3631(13) 0.049 Uiso 1 1 d . U . . .
C6 C 0.5840(3) 0.85119(14) 0.39419(12) 0.0367(5) Uani 1 1 d . . . . .
H6 H 0.512(3) 0.8634(13) 0.4394(12) 0.044 Uiso 1 1 d . U . . .
C7 C 0.7606(3) 0.65331(11) 0.23732(10) 0.0261(4) Uani 1 1 d . . . . .
C8 C 0.8454(3) 0.58507(13) 0.23148(12) 0.0315(5) Uani 1 1 d . . . . .
H8 H 0.909(3) 0.5649(13) 0.2730(12) 0.038 Uiso 1 1 d . U . . .
C9 C 0.8408(3) 0.54595(14) 0.16938(13) 0.0370(5) Uani 1 1 d . . . . .
H9 H 0.901(3) 0.4983(15) 0.1666(12) 0.044 Uiso 1 1 d . U . . .
C10 C 0.7539(3) 0.57360(14) 0.11149(12) 0.0375(6) Uani 1 1 d . . . . .
H10 H 0.749(3) 0.5452(14) 0.0700(13) 0.045 Uiso 1 1 d . U . . .
C11 C 0.6740(3) 0.64181(14) 0.11625(11) 0.0340(5) Uani 1 1 d . . . . .
H11 H 0.614(3) 0.6637(13) 0.0775(13) 0.041 Uiso 1 1 d . U . . .
C12 C 0.6772(3) 0.68271(13) 0.17835(11) 0.0284(5) Uani 1 1 d . . . . .
H12 H 0.618(3) 0.7311(13) 0.1812(11) 0.034 Uiso 1 1 d . U . . .
B1 B 0.6978(3) 0.68874(15) 0.47793(13) 0.0319(5) Uani 1 1 d . . . . .
H1C H 0.825(3) 0.6890(13) 0.4632(12) 0.038 Uiso 1 1 d . U . . .
H1D H 0.714(3) 0.7267(13) 0.5202(12) 0.038 Uiso 1 1 d . U . . .
B2 B 0.5904(4) 0.62719(18) 0.54236(16) 0.0429(7) Uani 1 1 d . . . . .
H2A H 0.650(3) 0.6322(14) 0.5965(13) 0.051 Uiso 1 1 d . U . . .
H2B H 0.452(4) 0.6424(14) 0.5373(13) 0.051 Uiso 1 1 d . U . . .
H2C H 0.599(4) 0.5661(16) 0.5181(14) 0.061(8) Uiso 1 1 d . . . . .
B3 B 0.7129(4) 0.58760(16) 0.47578(16) 0.0400(6) Uani 1 1 d . . . . .
H3A H 0.844(3) 0.5645(13) 0.4906(12) 0.048 Uiso 1 1 d . U . . .
H3B H 0.657(3) 0.5760(14) 0.4207(13) 0.048 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1A 1.00(3) . ?
N1 H1B 0.95(3) . ?
N1 C1 1.460(3) . ?
N1 B1 1.632(3) . ?
N2 H2 0.86(2) . ?
N2 C2 1.399(3) . ?
N2 C7 1.394(2) . ?
C1 C2 1.406(3) . ?
C1 C6 1.369(3) . ?
C2 C3 1.394(3) . ?
C3 H3 0.96(2) . ?
C3 C4 1.387(3) . ?
C4 H4 0.99(3) . ?
C4 C5 1.400(3) . ?
C5 H5 0.91(3) . ?
C5 C6 1.374(4) . ?
C6 H6 1.05(2) . ?
C7 C8 1.399(3) . ?
C7 C12 1.395(3) . ?
C8 H8 1.00(2) . ?
C8 C9 1.377(3) . ?
C9 H9 0.98(3) . ?
C9 C10 1.379(3) . ?
C10 H10 0.94(3) . ?
C10 C11 1.380(3) . ?
C11 H11 0.95(2) . ?
C11 C12 1.394(3) . ?
C12 H12 0.99(2) . ?
B1 H1C 1.01(2) . ?
B1 H1D 1.06(2) . ?
B1 B2 1.848(4) . ?
B1 B3 1.834(4) . ?
B2 H2A 1.13(3) . ?
B2 H2B 1.09(3) . ?
B2 H2C 1.20(3) . ?
B2 B3 1.730(4) . ?
B3 H2C 1.25(3) . ?
B3 H3A 1.12(3) . ?
B3 H3B 1.15(2) . ?

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
H1A N1 H1B 111(2) . . ?
C1 N1 H1A 109.5(13) . . ?
C1 N1 H1B 101.6(15) . . ?
C1 N1 B1 114.46(16) . . ?
B1 N1 H1A 108.3(14) . . ?
B1 N1 H1B 111.5(14) . . ?
C2 N2 H2 116.1(16) . . ?
C7 N2 H2 115.2(16) . . ?
C7 N2 C2 126.49(18) . . ?
C2 C1 N1 118.14(19) . . ?
C6 C1 N1 120.2(2) . . ?
C6 C1 C2 121.6(2) . . ?
N2 C2 C1 117.76(19) . . ?
C3 C2 N2 123.60(19) . . ?
C3 C2 C1 118.6(2) . . ?
C2 C3 H3 117.7(14) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 122.5(15) . . ?
C3 C4 H4 114.3(15) . . ?
C3 C4 C5 120.1(2) . . ?
C5 C4 H4 125.5(15) . . ?
C4 C5 H5 118.7(17) . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 120.9(17) . . ?
C1 C6 C5 119.5(2) . . ?
C1 C6 H6 120.5(14) . . ?
C5 C6 H6 120.0(14) . . ?
N2 C7 C8 118.50(19) . . ?
N2 C7 C12 122.36(19) . . ?
C12 C7 C8 118.97(19) . . ?
C7 C8 H8 119.1(14) . . ?
C9 C8 C7 120.6(2) . . ?
C9 C8 H8 120.3(14) . . ?
C8 C9 H9 119.1(14) . . ?
C8 C9 C10 120.7(2) . . ?
C10 C9 H9 120.2(14) . . ?
C9 C10 H10 119.2(15) . . ?
C9 C10 C11 119.0(2) . . ?
C11 C10 H10 121.8(16) . . ?
C10 C11 H11 122.2(15) . . ?
C10 C11 C12 121.5(2) . . ?
C12 C11 H11 116.3(15) . . ?
C7 C12 H12 120.2(13) . . ?
C11 C12 C7 119.1(2) . . ?
C11 C12 H12 120.6(13) . . ?
N1 B1 H1C 116.8(13) . . ?
N1 B1 H1D 111.4(13) . . ?
N1 B1 B2 110.49(18) . . ?
N1 B1 B3 111.16(19) . . ?
H1C B1 H1D 95.6(18) . . ?
B2 B1 H1C 127.8(14) . . ?
B2 B1 H1D 86.5(12) . . ?
B3 B1 H1C 86.4(14) . . ?
B3 B1 H1D 130.8(12) . . ?
B3 B1 B2 56.04(16) . . ?
B1 B2 H2A 112.1(13) . . ?
B1 B2 H2B 102.7(13) . . ?
B1 B2 H2C 106.1(13) . . ?
H2A B2 H2B 116.7(19) . . ?
H2A B2 H2C 113.7(18) . . ?
H2B B2 H2C 104.4(19) . . ?
B3 B2 B1 61.57(16) . . ?
B3 B2 H2A 118.8(14) . . ?
B3 B2 H2B 124.2(13) . . ?
B3 B2 H2C 46.2(13) . . ?
B1 B3 H2C 104.6(13) . . ?
B1 B3 H3A 115.0(13) . . ?
B1 B3 H3B 100.3(13) . . ?
B2 B3 B1 62.39(17) . . ?
B2 B3 H2C 43.9(13) . . ?
B2 B3 H3A 117.0(13) . . ?
B2 B3 H3B 122.7(13) . . ?
H2C B3 H3A 110.2(18) . . ?
H2C B3 H3B 105.7(18) . . ?
H3A B3 H3B 119.5(18) . . ?

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
N1 C1 C2 N2 0.4(3) . . . . ?
N1 C1 C2 C3 -178.46(17) . . . . ?
N1 C1 C6 C5 179.08(19) . . . . ?
N1 B1 B2 B3 102.3(2) . . . . ?
N1 B1 B3 B2 -101.1(2) . . . . ?
N2 C2 C3 C4 -179.3(2) . . . . ?
N2 C7 C8 C9 172.7(2) . . . . ?
N2 C7 C12 C11 -172.32(19) . . . . ?
C1 N1 B1 B2 168.01(19) . . . . ?
C1 N1 B1 B3 -131.6(2) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C2 N2 C7 C8 160.3(2) . . . . ?
C2 N2 C7 C12 -24.5(3) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C3 C4 C5 C6 0.5(4) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C6 C1 C2 N2 179.12(19) . . . . ?
C6 C1 C2 C3 0.2(3) . . . . ?
C7 N2 C2 C1 143.8(2) . . . . ?
C7 N2 C2 C3 -37.4(3) . . . . ?
C7 C8 C9 C10 0.7(3) . . . . ?
C8 C7 C12 C11 2.9(3) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C7 -1.2(3) . . . . ?
C12 C7 C8 C9 -2.7(3) . . . . ?
B1 N1 C1 C2 83.2(2) . . . . ?
B1 N1 C1 C6 -95.6(2) . . . . ?

_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_mo_25kub275_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2482237'
loop_
_audit_author_name
_audit_author_address
'Alexey Kubasov'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_audit_creation_date             2025-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H20 B3 N'
_chemical_formula_sum            'C6 H20 B3 N'
_chemical_formula_weight         138.66
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   9.3751(7)
_cell_length_b                   9.4843(7)
_cell_length_c                   21.4916(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1911.0(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3420
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   0.990
_exptl_absorpt_coefficient_mu    0.051
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1238 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.8879.
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    0.964
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.001
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_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       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23559
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.987
_diffrn_reflns_theta_min         1.895
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1776
_reflns_number_total             2308
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.041
_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)+(0.0533P)²+0.6742P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.51800(12) 0.78056(13) 0.45279(5) 0.0216(3) Uani 1 1 d . . . . .
H1A H 0.4391(17) 0.7265(17) 0.4667(7) 0.026 Uiso 1 1 d . U . . .
H1B H 0.4830(17) 0.8657(18) 0.4428(7) 0.026 Uiso 1 1 d . U . . .
C1 C 0.57104(14) 0.70869(14) 0.39481(6) 0.0206(3) Uani 1 1 d . . . . .
H1 H 0.6208(16) 0.6246(17) 0.4104(7) 0.025 Uiso 1 1 d . U . . .
C2 C 0.44773(14) 0.66355(15) 0.35331(6) 0.0222(3) Uani 1 1 d . . . . .
H2A H 0.3952(16) 0.7515(17) 0.3385(7) 0.027 Uiso 1 1 d . U . . .
H2B H 0.3842(16) 0.6077(17) 0.3768(7) 0.027 Uiso 1 1 d . U . . .
C3 C 0.50603(15) 0.58209(15) 0.29757(6) 0.0256(3) Uani 1 1 d . . . . .
H3A H 0.5543(17) 0.4952(18) 0.3128(7) 0.031 Uiso 1 1 d . U . . .
H3B H 0.4249(17) 0.5488(17) 0.2700(7) 0.031 Uiso 1 1 d . U . . .
C4 C 0.61131(16) 0.67164(17) 0.26073(7) 0.0276(3) Uani 1 1 d . . . . .
H4A H 0.5614(17) 0.7574(18) 0.2424(8) 0.033 Uiso 1 1 d . U . . .
H4B H 0.6497(17) 0.6185(18) 0.2253(7) 0.033 Uiso 1 1 d . U . . .
C5 C 0.73093(15) 0.72701(17) 0.30241(7) 0.0278(3) Uani 1 1 d . . . . .
H5A H 0.7951(18) 0.7941(17) 0.2783(7) 0.033 Uiso 1 1 d . U . . .
H5B H 0.7917(18) 0.6472(18) 0.3166(7) 0.033 Uiso 1 1 d . U . . .
C6 C 0.67318(15) 0.80459(15) 0.35951(6) 0.0239(3) Uani 1 1 d . . . . .
H6A H 0.7524(18) 0.8343(16) 0.3866(7) 0.029 Uiso 1 1 d . U . . .
H6B H 0.6190(17) 0.8908(17) 0.3460(7) 0.029 Uiso 1 1 d . U . . .
B1 B 0.62907(16) 0.79594(17) 0.50831(7) 0.0231(3) Uani 1 1 d . . . . .
H1C H 0.7080(16) 0.8761(16) 0.4992(6) 0.028 Uiso 1 1 d . U . . .
H1D H 0.6917(17) 0.6890(16) 0.5109(7) 0.028 Uiso 1 1 d . U . . .
B2 B 0.53880(17) 0.86668(17) 0.57641(7) 0.0248(3) Uani 1 1 d . . . . .
H2C H 0.4334(17) 0.9052(17) 0.5564(7) 0.030 Uiso 1 1 d . U . . .
H2D H 0.6056(16) 0.9477(17) 0.6035(7) 0.030 Uiso 1 1 d . U . . .
H2E H 0.5100(18) 0.7749(17) 0.6136(8) 0.036(4) Uiso 1 1 d . . . . .
B3 B 0.58715(18) 0.68824(17) 0.57500(8) 0.0269(4) Uani 1 1 d . . . . .
H3C H 0.507(2) 0.6037(19) 0.5600(8) 0.047(5) Uiso 1 1 d . . . . .
H3D H 0.678(2) 0.656(2) 0.6076(9) 0.056 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1A 0.948(16) . y
N1 H1B 0.898(17) . y
N1 C1 1.5049(17) . ?
N1 B1 1.5904(19) . ?
C1 H1 0.983(16) . y
C1 C2 1.5215(18) . ?
C1 C6 1.5231(18) . ?
C2 H2A 1.019(16) . y
C2 H2B 0.944(16) . y
C2 C3 1.5267(19) . ?
C3 H3A 0.996(17) . y
C3 H3B 1.015(16) . y
C3 C4 1.524(2) . ?
C4 H4A 1.018(17) . y
C4 H4B 0.982(17) . y
C4 C5 1.528(2) . ?
C5 H5A 1.017(17) . y
C5 H5B 0.995(17) . y
C5 C6 1.5298(19) . ?
C6 H6A 0.985(16) . y
C6 H6B 1.005(16) . y
B1 H1C 1.079(15) . y
B1 H1D 1.174(15) . y
B1 B2 1.819(2) . ?
B1 B3 1.803(2) . ?
B2 H2C 1.138(16) . y
B2 H2D 1.150(16) . y
B2 H2E 1.212(16) . y
B2 B3 1.752(2) . ?
B3 H2E 1.373(17) . y
B3 H3C 1.147(19) . y
B3 H3D 1.147(19) . y

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
H1A N1 H1B 106.1(14) . . ?
C1 N1 H1A 105.9(9) . . ?
C1 N1 H1B 109.2(10) . . ?
C1 N1 B1 116.52(10) . . ?
B1 N1 H1A 108.9(9) . . ?
B1 N1 H1B 109.7(10) . . ?
N1 C1 H1 104.0(9) . . ?
N1 C1 C2 111.21(10) . . ?
N1 C1 C6 110.47(11) . . ?
C2 C1 H1 109.4(9) . . ?
C2 C1 C6 110.72(11) . . ?
C6 C1 H1 110.9(9) . . ?
C1 C2 H2A 108.6(9) . . ?
C1 C2 H2B 108.9(9) . . ?
C1 C2 C3 109.29(11) . . ?
H2A C2 H2B 108.7(12) . . ?
C3 C2 H2A 110.0(8) . . ?
C3 C2 H2B 111.3(10) . . ?
C2 C3 H3A 108.9(9) . . ?
C2 C3 H3B 110.4(9) . . ?
H3A C3 H3B 106.0(13) . . ?
C4 C3 C2 110.95(12) . . ?
C4 C3 H3A 109.7(9) . . ?
C4 C3 H3B 110.8(9) . . ?
C3 C4 H4A 110.4(9) . . ?
C3 C4 H4B 110.8(10) . . ?
C3 C4 C5 111.24(12) . . ?
H4A C4 H4B 106.1(13) . . ?
C5 C4 H4A 106.9(9) . . ?
C5 C4 H4B 111.2(10) . . ?
C4 C5 H5A 110.5(9) . . ?
C4 C5 H5B 109.8(9) . . ?
C4 C5 C6 112.07(12) . . ?
H5A C5 H5B 107.1(13) . . ?
C6 C5 H5A 108.4(9) . . ?
C6 C5 H5B 108.8(9) . . ?
C1 C6 C5 109.56(12) . . ?
C1 C6 H6A 110.5(9) . . ?
C1 C6 H6B 108.1(9) . . ?
C5 C6 H6A 110.2(9) . . ?
C5 C6 H6B 109.8(9) . . ?
H6A C6 H6B 108.6(13) . . ?
N1 B1 H1C 112.2(8) . . ?
N1 B1 H1D 106.5(7) . . ?
N1 B1 B2 109.45(11) . . ?
N1 B1 B3 113.68(11) . . ?
H1C B1 H1D 105.9(11) . . ?
B2 B1 H1C 101.8(8) . . ?
B2 B1 H1D 120.9(7) . . ?
B3 B1 H1C 133.9(8) . . ?
B3 B1 H1D 65.3(7) . . ?
B3 B1 B2 57.86(9) . . ?
B1 B2 H2C 102.6(8) . . ?
B1 B2 H2D 113.6(8) . . ?
B1 B2 H2E 111.7(8) . . ?
H2C B2 H2D 116.8(11) . . ?
H2C B2 H2E 106.7(11) . . ?
H2D B2 H2E 105.5(11) . . ?
B3 B2 B1 60.63(9) . . ?
B3 B2 H2C 121.9(8) . . ?
B3 B2 H2D 120.9(8) . . ?
B3 B2 H2E 51.3(8) . . ?
B1 B3 H2E 104.8(7) . . ?
B1 B3 H3C 108.4(9) . . ?
B1 B3 H3D 118.3(10) . . ?
B2 B3 B1 61.52(9) . . ?
B2 B3 H2E 43.6(7) . . ?
B2 B3 H3C 120.7(9) . . ?
B2 B3 H3D 116.0(10) . . ?
H2E B3 H3C 104.1(12) . . ?
H2E B3 H3D 100.5(12) . . ?
H3C B3 H3D 118.5(13) . . ?

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
N1 C1 C2 C3 -175.98(11) . . . . ?
N1 C1 C6 C5 177.44(11) . . . . ?
N1 B1 B2 B3 106.33(12) . . . . ?
N1 B1 B3 B2 -98.85(12) . . . . ?
C1 N1 B1 B2 -173.58(11) . . . . ?
C1 N1 B1 B3 -111.05(13) . . . . ?
C1 C2 C3 C4 -58.36(15) . . . . ?
C2 C1 C6 C5 -58.92(15) . . . . ?
C2 C3 C4 C5 54.90(16) . . . . ?
C3 C4 C5 C6 -53.49(17) . . . . ?
C4 C5 C6 C1 55.04(16) . . . . ?
C6 C1 C2 C3 60.81(14) . . . . ?
B1 N1 C1 C2 163.91(11) . . . . ?
B1 N1 C1 C6 -72.73(15) . . . . ?

_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_mo_25kub42_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2482240'
loop_
_audit_author_name
_audit_author_address
'Alexey Kubasov'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_audit_creation_date             2025-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H22 B3 N2, I'
_chemical_formula_sum            'C5 H22 B3 I N2'
_chemical_formula_weight         269.57
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   7.4110(4)
_cell_length_b                   8.4211(5)
_cell_length_c                   10.3215(7)
_cell_angle_alpha                101.507(3)
_cell_angle_beta                 94.477(3)
_cell_angle_gamma                97.303(2)
_cell_volume                     622.53(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5057
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.732
_cell_measurement_theta_min      2.495
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.525
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.5722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0921 before and 0.0429 after correction.
The Ratio of minimum to maximum transmission is 0.7667.
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    1.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5261
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.495
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2217
_reflns_number_total             2405
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.195
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.033
_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)+(0.0428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0705
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3473(4) 0.1373(4) 0.6139(3) 0.0158(6) Uani 1 1 d . . . . .
H1A H 0.473(5) 0.173(5) 0.602(4) 0.019 Uiso 1 1 d . U . . .
H1B H 0.350(6) 0.048(6) 0.604(4) 0.019 Uiso 1 1 d . U . . .
N2 N 0.1446(4) 0.3231(4) 0.2583(3) 0.0187(6) Uani 1 1 d . . . . .
H2 H 0.138(5) 0.379(6) 0.334(4) 0.022 Uiso 1 1 d . U . . .
C1 C 0.2235(5) 0.1883(5) 0.5134(3) 0.0181(7) Uani 1 1 d . . . . .
H1C H 0.256(5) 0.320(5) 0.525(4) 0.022 Uiso 1 1 d . U . . .
H1D H 0.102(5) 0.168(5) 0.535(4) 0.022 Uiso 1 1 d . U . . .
C2 C 0.2418(5) 0.1024(4) 0.3725(3) 0.0177(7) Uani 1 1 d . . . . .
H2A H 0.219335 -0.017494 0.365895 0.021 Uiso 1 1 calc R U . . .
H2B H 0.368632 0.131355 0.352150 0.021 Uiso 1 1 calc R U . . .
C3 C 0.1097(5) 0.1470(5) 0.2693(3) 0.0185(7) Uani 1 1 d . . . . .
H3A H 0.120(5) 0.080(5) 0.189(4) 0.022 Uiso 1 1 d . U . . .
H3B H -0.015(6) 0.126(5) 0.287(4) 0.022 Uiso 1 1 d . U . . .
C4 C 0.3314(5) 0.3714(5) 0.2203(4) 0.0247(8) Uani 1 1 d . . . . .
H4A H 0.424(6) 0.366(6) 0.291(4) 0.037 Uiso 1 1 d . U . . .
H4B H 0.342(6) 0.481(7) 0.207(5) 0.037 Uiso 1 1 d . U . . .
H4C H 0.348(6) 0.299(6) 0.145(5) 0.037 Uiso 1 1 d . U . . .
C5 C -0.0005(6) 0.3595(6) 0.1646(4) 0.0297(9) Uani 1 1 d . . . . .
H5A H 0.009(7) 0.315(7) 0.090(5) 0.045 Uiso 1 1 d . U . . .
H5B H 0.016(6) 0.483(7) 0.170(5) 0.045 Uiso 1 1 d . U . . .
H5C H -0.119(7) 0.336(6) 0.190(5) 0.045 Uiso 1 1 d . U . . .
B1 B 0.3171(6) 0.2142(5) 0.7638(4) 0.0185(8) Uani 1 1 d . . . . .
B2 B 0.5270(6) 0.2313(6) 0.8781(4) 0.0222(9) Uani 1 1 d . . . . .
H2E H 0.522(6) 0.106(6) 0.921(4) 0.032(12) Uiso 1 1 d . . . . .
B3 B 0.3564(6) 0.0690(6) 0.8733(4) 0.0220(9) Uani 1 1 d . . . . .
H1E H 0.180(6) 0.185(5) 0.777(4) 0.026 Uiso 1 1 d . U . . .
H1F H 0.347(5) 0.356(5) 0.784(4) 0.026 Uiso 1 1 d . U . . .
H2C H 0.539(5) 0.332(5) 0.964(4) 0.026 Uiso 1 1 d . U . . .
H2D H 0.638(6) 0.227(5) 0.812(4) 0.026 Uiso 1 1 d . U . . .
H3C H 0.345(5) -0.061(5) 0.801(4) 0.026 Uiso 1 1 d . U . . .
H3D H 0.278(5) 0.073(5) 0.952(4) 0.026 Uiso 1 1 d . U . . .
I1 I 0.24991(3) 0.67803(3) 0.50993(2) 0.01816(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 H1A 0.97(4) . ?
N1 H1B 0.74(4) . ?
N1 C1 1.494(4) . ?
N1 B1 1.598(5) . ?
N2 H2 0.84(4) . ?
N2 C3 1.501(5) . ?
N2 C4 1.497(5) . ?
N2 C5 1.492(5) . ?
C1 H1C 1.08(4) . ?
C1 H1D 0.95(4) . ?
C1 C2 1.515(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.525(5) . ?
C3 H3A 0.92(4) . ?
C3 H3B 0.96(4) . ?
C4 H4A 0.97(5) . ?
C4 H4B 0.96(5) . ?
C4 H4C 0.92(5) . ?
C5 H5A 0.80(5) . ?
C5 H5B 1.02(5) . ?
C5 H5C 0.94(5) . ?
B1 B2 1.850(6) . ?
B1 B3 1.857(6) . ?
B1 H1E 1.04(4) . ?
B1 H1F 1.16(4) . ?
B2 H2E 1.23(5) . ?
B2 B3 1.730(6) . ?
B2 H2C 1.09(4) . ?
B2 H2D 1.11(4) . ?
B3 H2E 1.26(4) . ?
B3 H3C 1.19(4) . ?
B3 H3D 1.03(4) . ?

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
H1A N1 H1B 99(4) . . ?
C1 N1 H1A 109(2) . . ?
C1 N1 H1B 116(3) . . ?
C1 N1 B1 113.2(3) . . ?
B1 N1 H1A 107(2) . . ?
B1 N1 H1B 111(3) . . ?
C3 N2 H2 106(3) . . ?
C4 N2 H2 107(3) . . ?
C4 N2 C3 113.0(3) . . ?
C5 N2 H2 108(3) . . ?
C5 N2 C3 110.4(3) . . ?
C5 N2 C4 111.3(3) . . ?
N1 C1 H1C 108(2) . . ?
N1 C1 H1D 108(2) . . ?
N1 C1 C2 112.5(3) . . ?
H1C C1 H1D 106(3) . . ?
C2 C1 H1C 110(2) . . ?
C2 C1 H1D 111(2) . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C1 C2 C3 113.1(3) . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
N2 C3 C2 114.0(3) . . ?
N2 C3 H3A 110(3) . . ?
N2 C3 H3B 107(3) . . ?
C2 C3 H3A 107(3) . . ?
C2 C3 H3B 112(2) . . ?
H3A C3 H3B 107(3) . . ?
N2 C4 H4A 110(3) . . ?
N2 C4 H4B 109(3) . . ?
N2 C4 H4C 108(3) . . ?
H4A C4 H4B 109(4) . . ?
H4A C4 H4C 108(4) . . ?
H4B C4 H4C 112(4) . . ?
N2 C5 H5A 110(4) . . ?
N2 C5 H5B 108(3) . . ?
N2 C5 H5C 113(3) . . ?
H5A C5 H5B 109(5) . . ?
H5A C5 H5C 113(5) . . ?
H5B C5 H5C 104(4) . . ?
N1 B1 B2 111.5(3) . . ?
N1 B1 B3 110.7(3) . . ?
N1 B1 H1E 109(2) . . ?
N1 B1 H1F 110.3(19) . . ?
B2 B1 B3 55.7(2) . . ?
B2 B1 H1E 131(2) . . ?
B2 B1 H1F 85(2) . . ?
B3 B1 H1E 84(2) . . ?
B3 B1 H1F 131(2) . . ?
H1E B1 H1F 107(3) . . ?
B1 B2 H2E 108(2) . . ?
B1 B2 H2C 113(2) . . ?
B1 B2 H2D 104(2) . . ?
H2E B2 H2C 107(3) . . ?
H2E B2 H2D 105(3) . . ?
B3 B2 B1 62.4(2) . . ?
B3 B2 H2E 47(2) . . ?
B3 B2 H2C 116(2) . . ?
B3 B2 H2D 124(2) . . ?
H2C B2 H2D 119(3) . . ?
B1 B3 H2E 106(2) . . ?
B1 B3 H3C 105(2) . . ?
B1 B3 H3D 116(2) . . ?
B2 B3 B1 62.0(2) . . ?
B2 B3 H2E 45(2) . . ?
B2 B3 H3C 124.2(19) . . ?
B2 B3 H3D 119(2) . . ?
H2E B3 H3C 106(3) . . ?
H2E B3 H3D 107(3) . . ?
H3C B3 H3D 115(3) . . ?

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
N1 C1 C2 C3 177.2(3) . . . . ?
N1 B1 B2 B3 -101.0(3) . . . . ?
N1 B1 B3 B2 102.4(3) . . . . ?
C1 N1 B1 B2 -153.8(3) . . . . ?
C1 N1 B1 B3 146.2(3) . . . . ?
C1 C2 C3 N2 65.5(4) . . . . ?
C4 N2 C3 C2 59.9(4) . . . . ?
C5 N2 C3 C2 -174.8(3) . . . . ?
B1 N1 C1 C2 -174.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2482238'
loop_
_audit_author_name
_audit_author_address
'Alexey Kubasov'
;Kurnakov Institute of General and Inorganic Chemistry
Russia
;
_audit_update_record             
;
2025-08-22 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_audit_creation_date             2025-08-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl, C6 H24 B3 N2'
_chemical_formula_sum            'C6 H24 B3 Cl N2'
_chemical_formula_weight         192.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   10.7640(3)
_cell_length_b                   7.0083(2)
_cell_length_c                   16.6109(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.7510(10)
_cell_angle_gamma                90
_cell_volume                     1241.63(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9553
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.954
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1234 before and 0.0591 after correction.
The Ratio of minimum to maximum transmission is 0.9316.
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    1.028
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0117
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            72620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.593
_diffrn_reflns_theta_min         2.475
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3229
_reflns_number_total             3485
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3485
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0223
_refine_ls_restrained_S_all      1.030
_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)+(0.0334P)²+0.2476P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0626
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.46127(2) 0.75686(2) 0.61096(2) 0.01508(6) Uani 1 1 d . . . . .
N1 N 0.61885(5) 0.14511(8) 0.58368(3) 0.01294(11) Uani 1 1 d . . . . .
H1A H 0.6074(8) 0.1771(14) 0.5320(6) 0.016 Uiso 1 1 d . U . . .
H1B H 0.5965(8) 0.0248(14) 0.5865(5) 0.016 Uiso 1 1 d . U . . .
N2 N 0.31657(5) 0.38168(8) 0.62760(3) 0.01173(11) Uani 1 1 d . . . . .
H2 H 0.3541(9) 0.4923(15) 0.6354(6) 0.020(2) Uiso 1 1 d . . . . .
C1 C 0.53396(6) 0.25904(10) 0.62842(4) 0.01551(13) Uani 1 1 d . . . . .
H1C H 0.5674(9) 0.3860(15) 0.6348(6) 0.019 Uiso 1 1 d . U . . .
H1D H 0.5356(9) 0.2007(14) 0.6812(6) 0.019 Uiso 1 1 d . U . . .
C2 C 0.40094(6) 0.26248(9) 0.58315(4) 0.01281(12) Uani 1 1 d . . . . .
H2A H 0.4024(8) 0.3164(14) 0.5318(6) 0.015 Uiso 1 1 d . U . . .
H2B H 0.3667(8) 0.1356(14) 0.5766(6) 0.015 Uiso 1 1 d . U . . .
C3 C 0.29889(6) 0.30250(10) 0.70975(4) 0.01600(13) Uani 1 1 d . . . . .
H3A H 0.2491(9) 0.3959(14) 0.7342(6) 0.019 Uiso 1 1 d . U . . .
H3B H 0.3826(9) 0.2972(14) 0.7411(6) 0.019 Uiso 1 1 d . U . . .
C4 C 0.23517(8) 0.10942(11) 0.70590(5) 0.02512(16) Uani 1 1 d . . . . .
H4A H 0.1520(11) 0.1149(17) 0.6748(7) 0.038 Uiso 1 1 d . U . . .
H4B H 0.2236(10) 0.0709(17) 0.7602(7) 0.038 Uiso 1 1 d . U . . .
H4C H 0.2858(11) 0.0128(17) 0.6824(7) 0.038 Uiso 1 1 d . U . . .
C5 C 0.19473(6) 0.42124(10) 0.57375(4) 0.01505(13) Uani 1 1 d . . . . .
H5A H 0.1615(9) 0.3011(15) 0.5569(6) 0.018 Uiso 1 1 d . U . . .
H5B H 0.2195(8) 0.4838(14) 0.5275(6) 0.018 Uiso 1 1 d . U . . .
C6 C 0.10538(7) 0.54206(11) 0.61546(5) 0.02001(14) Uani 1 1 d . . . . .
H6A H 0.0373(10) 0.5823(16) 0.5748(7) 0.030 Uiso 1 1 d . U . . .
H6B H 0.1456(10) 0.6541(17) 0.6385(7) 0.030 Uiso 1 1 d . U . . .
H6C H 0.0702(10) 0.4729(16) 0.6577(7) 0.030 Uiso 1 1 d . U . . .
B1 B 0.76299(7) 0.17383(11) 0.62019(5) 0.01496(14) Uani 1 1 d . . . . .
H1E H 0.7901(9) 0.3191(14) 0.6073(6) 0.018 Uiso 1 1 d . U . . .
H1F H 0.7737(9) 0.1620(14) 0.6860(6) 0.018 Uiso 1 1 d . U . . .
B2 B 0.86888(7) 0.10649(12) 0.54677(5) 0.01832(15) Uani 1 1 d . . . . .
H2C H 0.8096(9) 0.1072(14) 0.4883(6) 0.022 Uiso 1 1 d . U . . .
H2D H 0.9559(9) 0.1877(15) 0.5522(6) 0.022 Uiso 1 1 d . U . . .
H2E H 0.8995(9) -0.0663(15) 0.5600(6) 0.028(3) Uiso 1 1 d . . . . .
B3 B 0.85050(7) -0.05414(12) 0.62267(5) 0.01898(15) Uani 1 1 d . . . . .
H3C H 0.7773(9) -0.1625(15) 0.6162(6) 0.023 Uiso 1 1 d . U . . .
H3D H 0.9284(9) -0.0710(16) 0.6745(6) 0.028(3) 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
N1 H1A 0.880(10) . ?
N1 H1B 0.880(10) . ?
N1 C1 1.4860(8) . ?
N1 B1 1.6005(9) . ?
N2 H2 0.876(10) . ?
N2 C2 1.4995(8) . ?
N2 C3 1.5088(8) . ?
N2 C5 1.5102(8) . ?
C1 H1C 0.960(10) . ?
C1 H1D 0.966(10) . ?
C1 C2 1.5251(10) . ?
C2 H2A 0.935(10) . ?
C2 H2B 0.963(10) . ?
C3 H3A 0.970(10) . ?
C3 H3B 0.979(10) . ?
C3 C4 1.5145(11) . ?
C4 H4A 0.972(12) . ?
C4 H4B 0.966(12) . ?
C4 H4C 0.983(12) . ?
C5 H5A 0.942(10) . ?
C5 H5B 0.954(10) . ?
C5 C6 1.5172(10) . ?
C6 H6A 0.969(11) . ?
C6 H6B 0.952(12) . ?
C6 H6C 0.971(11) . ?
B1 H1E 1.088(10) . ?
B1 H1F 1.086(9) . ?
B1 B2 1.8396(11) . ?
B1 B3 1.8523(11) . ?
B2 H2C 1.088(10) . ?
B2 H2D 1.089(10) . ?
B2 H2E 1.266(11) . ?
B2 B3 1.7214(12) . ?
B3 H2E 1.232(10) . ?
B3 H3C 1.089(10) . ?
B3 H3D 1.125(10) . ?

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
H1A N1 H1B 107.1(9) . . ?
C1 N1 H1A 109.7(6) . . ?
C1 N1 H1B 107.3(6) . . ?
C1 N1 B1 111.90(5) . . ?
B1 N1 H1A 109.8(6) . . ?
B1 N1 H1B 111.0(6) . . ?
C2 N2 H2 105.5(6) . . ?
C2 N2 C3 113.52(5) . . ?
C2 N2 C5 110.24(5) . . ?
C3 N2 H2 107.7(6) . . ?
C3 N2 C5 113.44(5) . . ?
C5 N2 H2 105.8(6) . . ?
N1 C1 H1C 107.8(6) . . ?
N1 C1 H1D 106.8(6) . . ?
N1 C1 C2 111.20(6) . . ?
H1C C1 H1D 109.4(8) . . ?
C2 C1 H1C 110.6(6) . . ?
C2 C1 H1D 110.8(6) . . ?
N2 C2 C1 110.90(5) . . ?
N2 C2 H2A 108.0(6) . . ?
N2 C2 H2B 108.8(5) . . ?
C1 C2 H2A 109.1(6) . . ?
C1 C2 H2B 111.2(5) . . ?
H2A C2 H2B 108.8(8) . . ?
N2 C3 H3A 106.0(6) . . ?
N2 C3 H3B 106.0(6) . . ?
N2 C3 C4 113.70(6) . . ?
H3A C3 H3B 108.9(8) . . ?
C4 C3 H3A 110.4(6) . . ?
C4 C3 H3B 111.6(6) . . ?
C3 C4 H4A 111.5(7) . . ?
C3 C4 H4B 109.0(7) . . ?
C3 C4 H4C 111.1(7) . . ?
H4A C4 H4B 106.4(9) . . ?
H4A C4 H4C 109.7(10) . . ?
H4B C4 H4C 109.1(10) . . ?
N2 C5 H5A 106.1(6) . . ?
N2 C5 H5B 104.3(5) . . ?
N2 C5 C6 112.66(6) . . ?
H5A C5 H5B 107.9(8) . . ?
C6 C5 H5A 113.3(6) . . ?
C6 C5 H5B 112.0(6) . . ?
C5 C6 H6A 108.1(6) . . ?
C5 C6 H6B 111.2(7) . . ?
C5 C6 H6C 112.6(6) . . ?
H6A C6 H6B 107.5(9) . . ?
H6A C6 H6C 108.5(9) . . ?
H6B C6 H6C 108.8(9) . . ?
N1 B1 H1E 108.4(5) . . ?
N1 B1 H1F 109.7(5) . . ?
N1 B1 B2 111.85(5) . . ?
N1 B1 B3 111.35(5) . . ?
H1E B1 H1F 105.9(7) . . ?
B2 B1 H1E 84.4(5) . . ?
B2 B1 H1F 131.0(5) . . ?
B2 B1 B3 55.58(4) . . ?
B3 B1 H1E 131.5(5) . . ?
B3 B1 H1F 85.8(5) . . ?
B1 B2 H2C 104.4(5) . . ?
B1 B2 H2D 114.5(5) . . ?
B1 B2 H2E 107.5(5) . . ?
H2C B2 H2D 117.8(7) . . ?
H2C B2 H2E 105.5(7) . . ?
H2D B2 H2E 106.5(7) . . ?
B3 B2 B1 62.58(4) . . ?
B3 B2 H2C 123.0(5) . . ?
B3 B2 H2D 117.6(5) . . ?
B3 B2 H2E 45.6(5) . . ?
B1 B3 H2E 108.4(5) . . ?
B1 B3 H3C 103.9(5) . . ?
B1 B3 H3D 115.6(6) . . ?
B2 B3 B1 61.83(5) . . ?
B2 B3 H2E 47.3(5) . . ?
B2 B3 H3C 122.5(5) . . ?
B2 B3 H3D 118.8(5) . . ?
H2E B3 H3C 104.8(7) . . ?
H2E B3 H3D 106.2(7) . . ?
H3C B3 H3D 117.2(8) . . ?

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
N1 C1 C2 N2 -178.58(5) . . . . ?
N1 B1 B2 B3 -101.58(6) . . . . ?
N1 B1 B3 B2 102.51(6) . . . . ?
C1 N1 B1 B2 -159.84(6) . . . . ?
C1 N1 B1 B3 139.97(6) . . . . ?
C2 N2 C3 C4 -63.23(7) . . . . ?
C2 N2 C5 C6 -179.86(6) . . . . ?
C3 N2 C2 C1 -64.44(7) . . . . ?
C3 N2 C5 C6 51.58(8) . . . . ?
C5 N2 C2 C1 167.03(5) . . . . ?
C5 N2 C3 C4 63.63(7) . . . . ?
B1 N1 C1 C2 168.49(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
